Gaussian 09 GINC-KIMIK2070 CBGUSER 000138406 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 186.10059999999993 0 1 AuxInfo=1/0/N:12,13,14,9,11,7,6,8,10,5,4,1,2,3/CRV:4.3,6.3,7.3,8.3,9.3,10.2/rA:27OOOON2C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s1;s5;s2s6;s6s7;s3s5s8;s4s7;s1;s2;s3;s9;s11;s11;s13;s13;s13;s12;s12;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17983.inp" -scrdir="/scratch/" chk=000138406.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-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=-1,14=-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=-1,14=-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 000138406 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 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 R27 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 11 11 12 12 12 13 13 13 14 14 14 6 12 8 13 10 14 11 27 7 10 8 9 9 11 10 15 16 17 21 22 23 18 19 20 24 25 26 1.3617 1.4463 1.3585 1.4479 1.3708 1.4418 1.4221 0.9728 1.3519 1.3519 1.3904 1.3905 1.3855 1.4924 1.3856 1.0832 1.0943 1.0946 1.0941 1.0946 1.0945 1.0928 1.0938 1.094 1.0943 1.0945 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 8 10 11 7 1 1 8 5 5 9 2 2 6 6 6 7 3 3 5 4 4 4 7 7 16 1 1 1 21 21 22 2 2 2 18 18 19 3 3 3 24 24 25 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 13 14 27 10 8 9 9 9 11 11 6 10 10 7 15 15 5 8 8 7 16 17 16 17 17 21 22 23 22 23 23 18 19 20 19 20 20 24 25 26 25 26 26 119.2213 119.335 118.9084 107.9141 116.3657 120.6902 119.5735 119.7363 124.0429 116.6094 119.3477 120.9276 121.17 117.9024 117.9065 123.2029 118.8866 116.4592 119.4946 124.0462 109.3624 108.6405 108.436 110.2243 111.5624 108.5496 107.093 110.8343 110.8208 107.7997 107.8001 112.2599 107.975 109.91 109.8929 109.2829 109.2845 110.4505 110.3392 110.327 107.7539 111.0439 108.6479 108.6366 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 6 6 6 13 13 8 8 8 14 14 10 10 10 27 27 27 10 10 7 7 1 1 9 9 1 1 8 8 5 5 11 11 5 5 5 9 9 9 2 2 6 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 6 6 12 12 12 8 8 13 13 13 10 10 14 14 14 11 11 11 7 7 10 10 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 8 9 21 22 23 6 10 18 19 20 5 8 24 25 26 7 16 17 9 11 3 8 2 10 2 10 7 15 7 15 6 15 6 15 4 16 17 4 16 17 3 5 3 5 -179.9997 0.0385 179.8155 62.4791 -62.8549 90.0022 -89.9831 179.9327 60.805 -60.9475 0.0215 -179.9934 61.5281 -61.5454 -179.9984 -56.6266 -176.9744 65.2281 -0.0058 179.998 179.972 -0.0123 0.0424 -179.9718 -179.9959 -0.0101 179.956 0.6952 -0.0061 -179.2669 0.0148 179.3084 -179.9891 -0.6955 135.0043 -105.6212 15.0508 -44.9921 74.3824 -164.9456 0.0221 -179.9941 -179.9636 0.0202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 125 162 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5688 LenP2D= 19133. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 9.65D-04 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 125 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00508 0.00952 0.01056 0.01123 0.01319 0.01718 0.01827 0.02058 0.02162 0.02218 0.02241 0.02259 0.02377 0.02565 0.03131 0.06380 0.07352 0.10008 0.10066 0.10144 0.10644 0.10719 0.10764 0.11898 0.14419 0.15182 0.15646 0.16002 0.16002 0.16008 0.16019 0.16067 0.16096 0.16117 0.16251 0.16621 0.22639 0.22708 0.23181 0.24442 0.24748 0.24806 0.25017 0.25375 0.25912 0.27977 0.31927 0.33633 0.34266 0.34291 0.34302 0.34318 0.34323 0.34363 0.34393 0.34419 0.34470 0.34519 0.34869 0.35670 0.38541 0.39527 0.41332 0.41900 0.44905 0.46455 0.47381 0.49539 0.51087 0.52711 0.53130 0.54405 0.55990 0.59075 RFO step: Lambda=-1.07662385D-07. 1 2 3 0.00150123 0.00000104 0.00000000 0.00000075 0.00000015 0.00000015 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 R27 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 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 2.62945 2.77443 2.63818 2.79438 2.63583 2.79097 2.77789 1.87284 2.58195 2.55680 2.69377 2.68596 2.66185 2.87806 2.69604 2.06372 2.08664 2.09473 2.07761 2.09189 2.09100 2.07931 2.08369 2.09195 2.08459 2.08483 2.07907 2.04934 2.04947 2.03127 1.89461 2.06354 2.02418 2.17072 2.08828 2.14118 2.02567 2.11617 2.06764 2.17818 2.03447 2.07070 2.13899 2.07343 2.07647 2.03883 2.16788 1.97652 1.81660 1.95725 1.92821 1.89758 1.88475 1.82837 1.94326 1.94161 1.91706 1.91741 1.91453 1.82692 1.93540 1.92458 1.93299 1.91709 1.92480 1.93055 1.93479 1.81923 1.89928 1.93896 1.94063 3.10416 -0.03590 -3.12831 1.08374 -1.05761 2.24799 -0.97834 -3.12151 1.07650 -1.06059 0.04523 -3.09720 1.03403 -1.07442 3.11933 -1.09248 3.09593 1.06304 -0.01470 3.10751 -3.11429 0.02820 -0.07501 -3.13882 3.06512 0.00132 -3.13267 0.02116 0.01051 -3.11884 -0.00413 3.12569 -3.12536 0.00446 2.72162 -1.53170 0.53366 -0.43905 1.59081 -2.62701 0.06265 -3.07982 3.12095 -0.02152 -0.00011 -0.00005 0.00007 0.00010 0.00000 -0.00002 -0.00004 0.00000 0.00006 0.00002 0.00000 0.00003 -0.00004 0.00000 0.00003 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00004 0.00002 -0.00001 0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 -0.00018 -0.00003 0.00008 0.00033 -0.00009 0.00001 -0.00009 -0.00002 0.00014 0.00003 -0.00013 0.00014 -0.00006 0.00001 0.00007 0.00001 0.00002 0.00001 0.00002 -0.00002 -0.00003 0.00000 -0.00005 -0.00003 0.00000 -0.00004 0.00003 0.00008 -0.00045 0.00001 0.00005 -0.00013 0.00019 -0.00008 -0.00011 0.00004 -0.00003 -0.00001 0.00013 -0.00022 0.00008 0.00007 -0.00001 -0.00006 0.00005 -0.00010 0.00006 0.00010 0.00007 -0.00006 -0.00006 0.00003 -0.00009 -0.00001 -0.00003 0.00000 -0.00006 -0.00002 0.00011 -0.00010 -0.00018 -0.00018 0.00010 0.00005 0.00029 -0.00005 -0.00001 0.00000 0.00015 -0.00007 -0.00003 -0.00060 -0.00062 0.00082 0.00091 0.00079 -0.00003 -0.00019 -0.00039 -0.00036 -0.00048 0.00081 0.00080 -0.00059 -0.00073 -0.00070 0.00029 0.00026 0.00036 0.00016 0.00022 0.00009 0.00009 0.00018 0.00034 0.00019 0.00035 -0.00011 -0.00020 -0.00013 -0.00022 -0.00014 -0.00005 -0.00020 -0.00011 -0.00069 -0.00058 -0.00070 -0.00063 -0.00052 -0.00064 -0.00018 -0.00019 -0.00034 -0.00035 -0.00009 -0.00006 0.00013 0.00022 0.00006 0.00000 -0.00003 0.00000 0.00004 -0.00001 0.00005 -0.00001 -0.00007 -0.00005 0.00003 0.00002 -0.00001 0.00001 -0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00003 -0.00001 0.00003 -0.00001 0.00005 0.00008 0.00014 0.00005 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00007 -0.00005 -0.00014 0.00016 -0.00001 0.00003 -0.00009 0.00006 -0.00003 0.00005 -0.00002 -0.00017 -0.00011 0.00027 0.00011 -0.00013 0.00005 0.00004 0.00001 0.00002 0.00002 0.00002 -0.00010 -0.00004 0.00003 -0.00004 0.00000 0.00005 0.00000 0.00012 -0.00003 0.00002 -0.00011 0.00004 -0.00002 -0.00049 -0.00083 0.00074 0.00068 0.00079 0.00014 0.00040 -0.00043 -0.00042 -0.00041 -0.00007 0.00039 -0.00113 -0.00104 -0.00101 0.00111 0.00115 0.00102 -0.00024 0.00006 0.00044 -0.00006 -0.00009 -0.00034 0.00023 -0.00001 0.00011 -0.00008 -0.00025 -0.00044 0.00039 0.00057 0.00008 0.00026 -0.00064 -0.00082 -0.00077 -0.00036 -0.00053 -0.00048 -0.00056 -0.00007 -0.00031 0.00018 -0.00027 -0.00009 0.00021 0.00055 -0.00003 0.00001 -0.00012 -0.00001 0.00018 0.00002 -0.00008 0.00013 -0.00012 -0.00004 0.00010 0.00003 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 -0.00006 -0.00006 -0.00002 -0.00001 0.00001 0.00013 -0.00036 0.00015 0.00010 -0.00011 0.00019 -0.00007 -0.00012 0.00003 0.00004 -0.00006 -0.00001 -0.00005 0.00007 0.00010 -0.00009 0.00000 0.00002 -0.00006 0.00004 -0.00008 -0.00004 0.00021 0.00005 -0.00010 -0.00003 0.00003 -0.00002 0.00001 -0.00003 0.00000 0.00001 -0.00014 -0.00015 -0.00022 0.00010 0.00009 0.00029 0.00006 -0.00004 0.00002 0.00003 -0.00003 -0.00005 -0.00109 -0.00145 0.00156 0.00159 0.00159 0.00012 0.00022 -0.00082 -0.00078 -0.00089 0.00075 0.00119 -0.00171 -0.00177 -0.00171 0.00140 0.00141 0.00137 -0.00008 0.00027 0.00052 0.00004 0.00008 -0.00001 0.00042 0.00034 -0.00001 -0.00028 -0.00038 -0.00066 0.00025 0.00052 -0.00012 0.00015 -0.00133 -0.00140 -0.00147 -0.00099 -0.00106 -0.00113 -0.00074 -0.00027 -0.00065 -0.00017 2.62918 2.77434 2.63839 2.79493 2.63581 2.79099 2.77777 1.87283 2.58213 2.55682 2.69369 2.68610 2.66173 2.87802 2.69614 2.06375 2.08666 2.09475 2.07761 2.09189 2.09099 2.07929 2.08363 2.09190 2.08457 2.08483 2.07909 2.04947 2.04910 2.03142 1.89471 2.06343 2.02437 2.17065 2.08817 2.14121 2.02571 2.11611 2.06763 2.17812 2.03454 2.07080 2.13890 2.07343 2.07649 2.03877 2.16792 1.97644 1.81655 1.95746 1.92826 1.89748 1.88472 1.82840 1.94324 1.94162 1.91703 1.91741 1.91453 1.82678 1.93525 1.92436 1.93309 1.91718 1.92509 1.93062 1.93475 1.81925 1.89931 1.93892 1.94058 3.10307 -0.03735 -3.12675 1.08534 -1.05602 2.24811 -0.97813 -3.12233 1.07572 -1.06148 0.04597 -3.09600 1.03232 -1.07620 3.11763 -1.09108 3.09734 1.06441 -0.01478 3.10778 -3.11377 0.02824 -0.07493 -3.13882 3.06555 0.00165 -3.13268 0.02088 0.01013 -3.11950 -0.00388 3.12620 -3.12548 0.00460 2.72029 -1.53310 0.53219 -0.44004 1.58976 -2.62814 0.06191 -3.08009 3.12031 -0.02169 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000105 0.000021 0.006402 0.001501 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.322495e-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 R27 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 11 11 12 12 12 13 13 13 14 14 14 6 12 8 13 10 14 11 27 7 10 8 9 9 11 10 15 16 17 21 22 23 18 19 20 24 25 26 1.3914 1.4682 1.3961 1.4787 1.3948 1.4769 1.47 0.9911 1.3663 1.353 1.4255 1.4213 1.4086 1.523 1.4267 1.0921 1.1042 1.1085 1.0994 1.107 1.1065 1.1003 1.1026 1.107 1.1031 1.1032 1.1002 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-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 6 8 10 11 7 1 1 8 5 5 9 2 2 6 6 6 7 3 3 5 4 4 4 7 7 16 1 1 1 21 21 22 2 2 2 18 18 19 3 3 3 24 24 25 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 12 13 14 27 10 8 9 9 9 11 11 6 10 10 7 15 15 5 8 8 7 16 17 16 17 17 21 22 23 22 23 23 18 19 20 19 20 20 24 25 26 25 26 26 117.4188 117.4258 116.3831 108.5532 118.2324 115.9768 124.3732 119.6499 122.6806 116.0624 121.2475 118.4671 124.8004 116.5664 118.6426 122.555 118.7988 118.9732 116.8163 124.2105 113.2462 104.0833 112.1421 110.4783 108.7234 107.9883 104.7581 111.3408 111.246 109.8392 109.8595 109.6943 104.6749 110.8902 110.2704 110.7521 109.841 110.2831 110.6124 110.8552 104.2342 108.8204 111.0942 111.1897 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 6 6 6 13 13 8 8 8 14 14 10 10 10 27 27 27 10 10 7 7 1 1 9 9 1 1 8 8 5 5 11 11 5 5 5 9 9 9 2 2 6 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 6 6 12 12 12 8 8 13 13 13 10 10 14 14 14 11 11 11 7 7 10 10 8 8 8 8 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 8 9 21 22 23 6 10 18 19 20 5 8 24 25 26 7 16 17 9 11 3 8 2 10 2 10 7 15 7 15 6 15 6 15 4 16 17 4 16 17 3 5 3 177.8553 -2.0567 -179.2389 62.094 -60.5965 128.8006 -56.0549 -178.8496 61.6786 -60.7674 2.5912 -177.4563 59.2454 -61.5599 178.7247 -62.5946 177.3838 60.9076 -0.8423 178.0474 -178.4357 1.6156 -4.2979 -179.841 175.6186 0.0755 -179.4888 1.2126 0.6021 -178.6965 -0.2368 179.0886 -179.0701 0.2553 155.9372 -87.76 30.5767 -25.1559 91.1469 -150.5164 3.5896 -176.4607 178.8175 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 186.10059999999993 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90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|27 H 1S|2S 1.13221 0.85948 0.93910 0.88402 1.14239 1.02249 1.30143 0.29795 0.19262 0.46673 1.13216 0.85960 0.93089 0.88948 1.07798 1.30829 1.09598 0.23889 0.41220 0.31718 1.13223 0.85946 0.93979 0.87918 1.16359 1.00523 1.29583 0.34578 0.14988 0.46878 1.13228 0.85957 0.94348 0.88794 1.17894 1.29689 0.99361 0.42691 0.50618 0.20215 1.15965 0.83037 0.87817 0.74101 0.92545 1.14599 0.89633 -0.13058 0.29202 0.31267 1.17436 0.81389 0.77791 0.24249 0.98220 0.78287 0.81361 -0.07943 -0.02001 0.20081 1.17435 0.81393 0.76591 0.37040 0.89587 0.92347 0.77314 -0.11272 0.12018 0.23263 1.17417 0.81393 0.75778 0.27622 0.81936 0.91017 0.90212 -0.03973 0.05161 0.20566 1.17418 0.81400 0.74058 0.53118 0.93588 0.93013 0.82966 0.17458 0.04932 0.28354 1.17433 0.81391 0.78174 0.24733 0.82407 0.90982 0.82959 0.06747 0.11826 0.20899 1.17429 0.81413 0.74450 0.62349 0.84852 0.91750 0.87480 0.11226 0.15204 0.15653 1.17430 0.81429 0.75005 0.68324 0.77723 0.90259 0.97717 0.09840 0.19020 0.18239 1.17434 0.81432 0.74956 0.67551 0.92268 0.96198 0.76293 0.17679 0.18159 0.10377 1.17431 0.81431 0.75232 0.65825 0.98354 0.68646 0.98310 0.20151 0.06021 0.20366 0.51394 0.19466 0.51806 0.25276 0.51902 0.25694 0.51693 0.24612 0.51789 0.25460 0.51844 0.25867 0.51543 0.23044 0.51624 0.25454 0.51598 0.25150 0.51468 0.25054 0.51522 0.25657 0.51711 0.25079 0.49747 0.16075 -0.5413 0.8096 2.0851 2.3013 -89.1907 -69.5119 -78.4380 -8.4107 6.0916 1.6591 -10.1438 9.5349 0.6088 -8.4107 6.0916 1.6591 65.9139 6.5893 1.0020 -3.8736 13.6814 4.6151 -7.5773 -3.0497 -0.1872 8.3625 -2177.4900 -1554.4025 -183.0082 -10.6463 68.0312 -110.4222 -7.0180 -36.9313 -11.7795 -534.9803 -321.9890 -320.0493 20.4760 7.1598 14.8750 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 0 186.10059999999993 AuxInfo=1/0/N:12,13,14,9,11,7,6,8,10,5,4,1,2,3/CRV:4.3,6.3,7.3,8.3,9.3,10.2/rA:27OOOON2C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s1;s5;s2s6;s6s7;s3s5s8;s4s7;s1;s2;s3;s9;s11;s11;s13;s13;s13;s12;s12;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.702086 0.000000 4.791904 2.855371 0.000000 5.226590 6.485835 6.036265 0.000000 4.218757 3.745893 2.367374 3.696879 0.000000 1.391443 2.424489 3.688278 4.295739 2.829335 0.000000 3.740762 4.195815 3.609758 2.499532 1.366311 2.433877 0.000000 2.388654 1.396066 2.403420 5.123064 2.456949 1.425482 2.801766 0.000000 2.487876 3.723157 4.161612 2.891506 2.435016 1.421350 1.408592 2.461069 0.000000 3.678348 2.501574 1.394824 4.806545 1.353001 2.426212 2.333750 1.426681 2.766985 0.000000 5.041115 5.717088 4.817418 1.469995 2.452514 3.846233 1.523003 4.323536 2.555259 3.702811 0.000000 1.468163 4.167984 6.102251 5.075291 5.112411 2.443984 4.280405 3.731571 2.873276 4.869916 5.273511 0.000000 3.866000 1.478725 2.960822 7.377851 4.418326 3.599072 5.095066 2.457102 4.807561 3.120599 6.580455 5.307277 0.000000 6.094525 4.329365 1.476920 6.265308 2.710697 4.865987 4.075379 3.741566 5.003310 2.440834 4.907904 7.308664 4.343991 0.000000 2.803955 4.627852 5.251731 2.534461 3.403106 2.209838 2.158438 3.468268 1.092074 3.857223 2.746488 2.594473 5.746843 6.046624 0.000000 5.494076 6.161785 5.219040 2.042079 2.962317 4.342377 2.171519 4.809992 3.088643 4.174601 1.104202 5.667030 7.151881 5.219087 3.190655 0.000000 5.829128 6.152295 4.782575 2.148937 2.556536 4.554174 2.152235 4.776479 3.400438 3.891505 1.108486 6.193578 6.817732 4.586895 3.730119 1.789971 0.000000 4.351304 2.054684 3.858847 8.354526 5.434031 4.361137 6.075203 3.326921 5.672559 4.108002 7.581279 5.755036 1.100323 5.211703 6.556255 8.099274 7.870017 0.000000 4.667914 2.136646 2.285360 7.501350 4.196381 4.117747 5.129652 2.776763 5.142180 2.913059 6.540905 6.120166 1.102644 3.507541 6.168714 7.085036 6.625844 1.812820 0.000000 3.843047 2.132221 3.491888 7.208274 4.590036 3.648186 5.131653 2.762876 4.781539 3.449536 6.566795 5.178151 1.107014 4.794942 5.645429 7.278068 6.766494 1.806391 1.813173 0.000000 2.046117 4.563551 6.837105 6.147378 6.092609 3.314980 5.344556 4.434149 3.944530 5.701436 6.372174 1.099422 5.617480 8.129471 3.688054 6.751121 7.284016 5.876580 6.544926 5.476334 0.000000 2.136304 4.724583 6.391539 4.592748 5.166697 2.775882 4.207152 4.114146 2.856949 5.103828 5.028962 1.106979 5.704319 7.511920 2.377029 5.566412 5.895461 6.264607 6.477227 5.384185 1.805606 0.000000 2.134768 4.652634 6.345345 4.820676 5.152076 2.763669 4.206017 4.084276 2.861801 5.072180 5.030102 1.106508 5.946830 7.453221 2.395454 5.220896 6.050369 6.411100 6.667025 5.962504 1.805444 1.809789 0.000000 6.303364 4.781477 2.131964 6.035149 2.682792 5.028691 3.949242 4.064501 4.983853 2.735615 4.594379 7.417622 5.077650 1.103116 5.964215 4.681471 4.314970 5.912157 4.337227 5.609401 8.288110 7.669509 7.397465 0.000000 6.362042 4.854444 2.135089 5.907600 2.681824 5.080231 3.975854 4.104583 5.032303 2.755877 4.619767 7.492828 4.772266 1.103246 6.022822 5.084695 4.097756 5.736886 3.980708 4.986786 8.365761 7.534132 7.690199 1.794223 0.000000 6.837764 4.748741 2.047147 7.363103 3.783717 5.705013 5.148372 4.449874 5.998097 3.311640 6.007439 8.134146 4.512687 1.100198 7.062285 6.293963 5.659933 5.234386 3.517053 5.048950 8.882185 8.391537 8.323294 1.816834 1.817980 0.000000 5.148598 6.418233 6.054218 0.991065 3.822893 4.272529 2.706609 5.090519 2.981659 4.837177 2.017473 5.015960 7.169102 6.343170 2.669229 2.873902 2.419224 8.165189 7.326384 6.857246 6.054262 4.370520 4.968570 6.280791 5.876354 7.418975 0.000000 0.7351582 0.5836084 0.3359596 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 162 162 162 MxSgAt= 27 MxSgA2= 27. 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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 27 27 27 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= 6105 NPrTT= 31209 LenC2= 5654 LenP2D= 18938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.04D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -705.249535528557 -705.294454482152 -0.044918953594 -705.436577715019 -0.142123232867 -705.448047841622 -0.011470126603 -705.450686882441 -0.002639040820 -705.451071395993 -0.000384513552 -705.451095800893 -0.000024404899 -705.451098918160 -0.000003117267 -705.451141880017 -0.000042961858 -705.451141983230 -0.000000103212 -705.451142033006 -0.000000049777 -705.451142103581 -0.000000070575 -705.451142108360 -0.000000004779 -705.451142108612 -0.000000000251 -705.451142108649 -0.000000000037 -705.451142108658 -0.000000000010 -705.451142109 16 7.032733449292e+02 -3.528219912656e+03 1.181208220525e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.12978571e-01 3.18514823e-01 8.20324526e-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 27 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.026683420 0.022287025 0.000926386 0.028424722 0.014486870 -0.021585096 0.025225313 0.016785491 0.001271730 -0.035761621 0.015178005 0.004039810 -0.000030767 -0.002793974 -0.000842485 -0.025054148 0.009732931 -0.000946131 -0.000982331 -0.016896517 -0.005049572 0.012149309 0.010445131 0.008227497 -0.012497169 -0.004238256 -0.001236667 -0.008273704 -0.036439042 -0.000322620 0.006520877 -0.013211127 -0.005382480 0.000354735 0.006623974 -0.000211305 -0.002217810 -0.001134869 0.004900653 -0.002509680 -0.009746373 0.000051433 -0.004083736 0.001691811 0.000711598 -0.007553357 0.001271335 -0.003081425 0.007950952 -0.009619180 -0.004449446 0.003440461 0.001598865 -0.004354951 0.001974606 -0.006500865 0.006479997 -0.003948395 0.005664252 0.006419550 0.005974441 0.003142389 -0.000232283 -0.007335319 -0.003122446 0.004034992 -0.007095225 -0.003181230 -0.003880726 -0.006541171 -0.003772875 -0.002284018 -0.006672028 -0.003952039 0.002587946 0.007700231 0.004210776 -0.000235838 0.004157393 0.001489939 0.014443449 0.036439042 0.010892190 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -705.470669658317 -705.470710956395 -0.000041298078 -705.470709289233 0.000001667162 -705.470711837870 -0.000002548637 -705.470662437186 0.000049400684 -705.470662443394 -0.000000006208 -705.470662644296 -0.000000200901 -705.470662751483 -0.000000107187 -705.470662755560 -0.000000004077 -705.470662755655 -0.000000000095 -705.470662755697 -0.000000000042 -705.470662755699 -0.000000000003 -705.470662756 12 7.022830087157e+02 -3.492582246443e+03 1.164102266321e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=98502503. IVT= 103264 IEndB= 103264 NGot= 402653184 MDV= 306479330 LenX= 306479330 LenY= 306451333 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800289 -18.794829 -18.777133 -18.765255 -13.995750 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21.5785 -6.8579 -6.5198 -6.1159 7.7881 -2364.8509 -1576.7804 -152.1295 -45.6232 -70.0761 -112.3178 -2.3058 -61.6408 8.4740 -582.5604 -339.1738 -317.5190 13.9674 -3.3987 19.0230 0 -705.4706628 3.662E-9 3.785E-5 -4.1055276,4.7907357,-0.6852081,-8.2545818,0.7554505,0.7457742 C01 [X(C9H13N1O4)] -0.0601824 -0.0022637 0.8322196 @ -0.000069684 -0.000083907 0.000044873 -0.000023372 0.000083542 -0.000059096 -0.000016851 -0.000034772 0.000017645 0.000047372 -0.000032746 -0.000000802 0.000038921 -0.000039047 0.000011205 0.000055575 0.000141286 -0.000045270 -0.000049001 0.000066814 -0.000028183 -0.000049257 -0.000040286 -0.000037527 -0.000017444 -0.000080095 0.000019413 0.000013752 -0.000010397 0.000032580 -0.000067341 0.000033744 0.000019986 0.000062079 -0.000017224 -0.000020351 0.000085861 -0.000035464 0.000102657 0.000013859 0.000045020 -0.000035786 -0.000006900 0.000016224 0.000012235 0.000001618 -0.000000108 -0.000001037 0.000018393 -0.000012916 -0.000003695 -0.000007049 -0.000001875 -0.000014496 -0.000005788 0.000004707 -0.000008808 -0.000002026 0.000005006 -0.000018184 -0.000003838 0.000000786 -0.000003587 -0.000005232 0.000003009 0.000007614 -0.000010051 -0.000006430 0.000004784 -0.000007188 -0.000011369 0.000008484 0.000004870 -0.000006128 0.000006238 0.000002711 -0.000005455 -0.000007459 -0.000003989 0.000018081 -0.000003436 186.10059999999993 AuxInfo=1/0/N:12,13,14,9,11,7,6,8,10,5,4,1,2,3/CRV:4.3,6.3,7.3,8.3,9.3,10.2/rA:27OOOON2C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s1;s5;s2s6;s6s7;s3s5s8;s4s7;s1;s2;s3;s9;s11;s11;s13;s13;s13;s12;s12;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000138406 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 75 C1[X(C9H13NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 186.10059999999993 0 1 AuxInfo=1/0/N:12,13,14,9,11,7,6,8,10,5,4,1,2,3/CRV:4.3,6.3,7.3,8.3,9.3,10.2/rA:27OOOON2C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s1;s5;s2s6;s6s7;s3s5s8;s4s7;s1;s2;s3;s9;s11;s11;s13;s13;s13;s12;s12;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21839.inp" -scrdir="/scratch/" chk=000138406-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 000138406 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 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 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| 0.000215 0.000051 0.019327 0.006487 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.783902e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 920.7262806901 166 388 166 53 53 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 27 27 27 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 0 186.10059999999993 AuxInfo=1/0/N:12,13,14,9,11,7,6,8,10,5,4,1,2,3/CRV:4.3,6.3,7.3,8.3,9.3,10.2/rA:27OOOON2C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s1;s5;s2s6;s6s7;s3s5s8;s4s7;s1;s2;s3;s9;s11;s11;s13;s13;s13;s12;s12;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.702086 0.000000 4.791905 2.855372 0.000000 5.226590 6.485835 6.036266 0.000000 4.218757 3.745893 2.367374 3.696879 0.000000 1.391443 2.424489 3.688278 4.295740 2.829336 0.000000 3.740761 4.195815 3.609758 2.499532 1.366311 2.433878 0.000000 2.388653 1.396066 2.403420 5.123064 2.456949 1.425482 2.801766 0.000000 2.487876 3.723157 4.161612 2.891506 2.435017 1.421350 1.408592 2.461069 0.000000 3.678348 2.501574 1.394824 4.806545 1.353001 2.426213 2.333750 1.426682 2.766985 0.000000 5.041115 5.717088 4.817418 1.469995 2.452514 3.846234 1.523003 4.323536 2.555259 3.702811 0.000000 1.468163 4.167983 6.102251 5.075291 5.112412 2.443984 4.280405 3.731571 2.873276 4.869916 5.273512 0.000000 3.866000 1.478725 2.960821 7.377851 4.418326 3.599072 5.095066 2.457102 4.807561 3.120599 6.580455 5.307277 0.000000 6.094525 4.329365 1.476921 6.265308 2.710697 4.865987 4.075379 3.741566 5.003310 2.440834 4.907904 7.308664 4.343991 0.000000 2.803955 4.627852 5.251731 2.534461 3.403106 2.209838 2.158438 3.468267 1.092074 3.857223 2.746488 2.594473 5.746842 6.046624 0.000000 5.494076 6.161785 5.219041 2.042079 2.962318 4.342378 2.171519 4.809992 3.088643 4.174601 1.104203 5.667031 7.151881 5.219087 3.190656 0.000000 5.829127 6.152295 4.782575 2.148937 2.556536 4.554174 2.152235 4.776478 3.400437 3.891505 1.108485 6.193578 6.817733 4.586895 3.730119 1.789971 0.000000 4.351304 2.054685 3.858847 8.354526 5.434032 4.361137 6.075204 3.326921 5.672560 4.108002 7.581279 5.755036 1.100324 5.211703 6.556255 8.099275 7.870018 0.000000 4.667914 2.136646 2.285360 7.501350 4.196381 4.117746 5.129652 2.776763 5.142180 2.913059 6.540905 6.120166 1.102643 3.507541 6.168714 7.085037 6.625844 1.812819 0.000000 3.843047 2.132222 3.491887 7.208275 4.590037 3.648186 5.131653 2.762876 4.781539 3.449536 6.566795 5.178152 1.107014 4.794942 5.645429 7.278068 6.766494 1.806391 1.813172 0.000000 2.046117 4.563550 6.837105 6.147378 6.092609 3.314980 5.344556 4.434148 3.944530 5.701436 6.372174 1.099422 5.617480 8.129471 3.688053 6.751121 7.284015 5.876580 6.544925 5.476334 0.000000 2.136303 4.724583 6.391539 4.592748 5.166697 2.775882 4.207152 4.114145 2.856949 5.103828 5.028962 1.106979 5.704319 7.511920 2.377028 5.566412 5.895460 6.264607 6.477226 5.384185 1.805606 0.000000 2.134768 4.652633 6.345346 4.820676 5.152076 2.763669 4.206017 4.084276 2.861802 5.072180 5.030102 1.106508 5.946830 7.453221 2.395454 5.220896 6.050369 6.411100 6.667025 5.962504 1.805443 1.809789 0.000000 6.303363 4.781477 2.131964 6.035149 2.682792 5.028691 3.949242 4.064500 4.983853 2.735615 4.594379 7.417622 5.077649 1.103115 5.964215 4.681471 4.314970 5.912156 4.337227 5.609400 8.288109 7.669508 7.397465 0.000000 6.362042 4.854444 2.135089 5.907601 2.681824 5.080231 3.975854 4.104582 5.032303 2.755876 4.619768 7.492828 4.772265 1.103245 6.022823 5.084696 4.097757 5.736886 3.980708 4.986785 8.365761 7.534132 7.690199 1.794223 0.000000 6.837764 4.748742 2.047147 7.363104 3.783717 5.705013 5.148373 4.449875 5.998097 3.311640 6.007440 8.134146 4.512687 1.100199 7.062285 6.293964 5.659934 5.234387 3.517053 5.048950 8.882185 8.391537 8.323295 1.816834 1.817980 0.000000 5.148598 6.418233 6.054218 0.991066 3.822893 4.272529 2.706608 5.090518 2.981659 4.837177 2.017472 5.015961 7.169102 6.343170 2.669229 2.873903 2.419224 8.165189 7.326383 6.857246 6.054262 4.370520 4.968571 6.280791 5.876354 7.418975 0.000000 C9H13NO4 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 0 186.10059999999993 AuxInfo=1/0/N:12,13,14,9,11,7,6,8,10,5,4,1,2,3/CRV:4.3,6.3,7.3,8.3,9.3,10.2/rA:27OOOON2C3C3C3C3C3CCCCHHHHHHHHHHHHH/rB:;;;;s1;s5;s2s6;s6s7;s3s5s8;s4s7;s1;s2;s3;s9;s11;s11;s13;s13;s13;s12;s12;s12;s14;s14;s14;s4;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7351581 0.5836084 0.3359596 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= 6105 NPrTT= 31209 LenC2= 5654 LenP2D= 18938. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 166 RedAO= T EigKep= 1.04D-03 NBF= 166 NBsUse= 166 1.00D-06 EigRej= -1.00D+00 NBFU= 166 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 161 161 161 161 161 MxSgAt= 27 MxSgA2= 27. 1 Closed 1 0 1 -705.283347403496 -705.314879231662 -0.031531828166 -705.453576828891 -0.138697597228 -705.466432081387 -0.012855252496 -705.469885659034 -0.003453577647 -705.470575943431 -0.000690284397 -705.470603447167 -0.000027503736 -705.470609430756 -0.000005983590 -705.470693333718 -0.000083902961 -705.470693325203 0.000000008514 -705.470693556141 -0.000000230938 -705.470693619029 -0.000000062887 -705.470693628135 -0.000000009107 -705.470693628620 -0.000000000485 -705.470693628673 -0.000000000053 -705.470693628684 -0.000000000010 -705.470693629 16 7.022829019807e+02 -3.492582006747e+03 1.164102130447e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=98502779. IVT= 103540 IEndB= 103540 NGot= 939524096 MDV= 843349966 LenX= 843349966 LenY= 843321969 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 27. Will process 28 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111 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= 939523656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=98407269. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 13861 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 84 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 81 vectors produced by pass 0 Test12= 7.13D-15 1.19D-09 XBig12= 2.79D+02 1.05D+01. AX will form 81 AO Fock derivatives at one time. 81 vectors produced by pass 1 Test12= 7.13D-15 1.19D-09 XBig12= 1.36D+02 1.95D+00. 81 vectors produced by pass 2 Test12= 7.13D-15 1.19D-09 XBig12= 4.99D-01 6.97D-02. 81 vectors produced by pass 3 Test12= 7.13D-15 1.19D-09 XBig12= 2.16D-04 1.37D-03. 53 vectors produced by pass 4 Test12= 7.13D-15 1.19D-09 XBig12= 2.02D-08 1.42D-05. 6 vectors produced by pass 5 Test12= 7.13D-15 1.19D-09 XBig12= 2.27D-12 1.49D-07. 2 vectors produced by pass 6 Test12= 7.13D-15 1.19D-09 XBig12= 7.21D-16 1.95D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 385 with 84 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 124.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 154.362 -5.102 147.194 1.774 2.332 72.508 274.852 -2.777 267.771 -0.607 0.793 113.927 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1190.300S 2017-07-12T15:34:59.000+02:00 -18.80029 -18.79484 -18.77713 -18.76526 -13.99575 -9.99081 -9.97802 -9.96330 -9.95499 -9.94807 -9.94553 -9.94243 -9.93261 -9.90843 -0.98360 -0.97632 -0.94728 -0.93190 -0.86285 -0.73074 -0.70783 -0.65973 -0.64570 -0.64068 -0.59907 -0.55207 -0.54418 -0.48699 -0.48043 -0.45550 -0.44705 -0.44040 -0.42376 -0.41171 -0.39634 -0.39380 -0.39152 -0.38822 -0.37933 -0.37338 -0.36278 -0.34902 -0.31203 -0.29976 -0.29418 -0.28796 -0.27795 -0.27063 -0.24257 -0.23030 -0.21472 -0.20988 -0.18431 -0.04608 -0.03277 0.02202 0.04117 0.05356 0.06229 0.08659 0.09269 0.09871 0.11436 0.11898 0.13369 0.13796 0.15422 0.16404 0.16739 0.17357 0.17800 0.17869 0.18375 0.18908 0.19274 0.21058 0.21266 0.21906 0.22938 0.23729 0.24531 0.25308 0.26471 0.27994 0.28695 0.28747 0.29571 0.30556 0.30684 0.31077 0.31932 0.33238 0.34168 0.35775 0.37361 0.37801 0.38893 0.40835 0.41890 0.42166 0.44539 0.44733 0.47626 0.48210 0.50821 0.52585 0.56013 0.58613 0.60331 0.60746 0.65226 0.66717 0.70722 0.71932 0.72634 0.74313 0.75680 0.80042 0.80619 0.81707 0.82395 0.84538 0.84886 0.87731 0.89534 0.90254 0.93016 0.96219 0.99511 1.00374 1.03049 1.03776 1.05571 1.06175 1.07163 1.08513 1.08842 1.10308 1.11919 1.13833 1.16333 1.17180 1.20027 1.21939 1.25368 1.28314 1.35510 1.44672 1.61271 1.74573 1.75965 1.81529 22.29061 22.50701 22.51665 22.52006 22.53231 22.57623 22.59879 22.68339 22.74844 31.55334 41.46976 41.53872 41.56211 41.57204 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 27 O O O O N C C C C C C C C C H H H H H H H H H H H H H -0.237665 -0.263896 -0.283556 -0.435863 -0.047955 0.294542 0.063032 0.116071 -0.456096 0.033119 -0.400119 -0.534453 -0.520077 -0.507502 0.284356 0.239470 0.217709 0.232563 0.258216 0.211620 0.249687 0.221366 0.228914 0.237847 0.233505 0.226616 0.338550 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O O O N C C C C C C C C C -0.237665 -0.263896 -0.283556 -0.097313 -0.047955 0.294542 0.063032 0.116071 -0.171739 0.033119 0.057059 0.165515 0.182322 0.190466 0.00000 -2.32554999e-02 -1.39288013e-02 8.33896659e-01 1.54362248e+02 -5.10187492e+00 1.47194456e+02 1.77376734e+00 2.33189346e+00 7.25076312e+01 -7.1548 -4.8824 0.0006 0.0006 0.0009 8.2852 52.1385 65.6313 66.7381 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 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|A|A|A 52.1201 65.6237 66.7367 96.6802 116.8153 139.5987 152.4061 160.1149 176.1078 180.6220 205.3235 228.2008 261.6643 267.1455 309.9964 353.8799 355.3210 388.8651 447.4402 483.1510 517.2126 582.3681 614.2559 618.9110 692.1040 722.9356 755.3160 849.4183 865.0950 925.9003 948.7136 960.4706 987.3356 1011.4699 1083.5275 1109.8560 1110.2861 1112.6907 1136.1871 1148.4727 1153.4508 1156.0836 1160.8023 1205.5027 1288.2426 1334.6773 1335.9951 1355.0661 1376.2683 1416.0831 1439.4846 1440.3835 1448.1331 1454.0635 1461.2454 1462.1244 1467.6853 1467.8058 1472.6382 1479.7405 1551.2540 1570.3002 2967.1398 2975.4783 2985.3879 2998.3281 3058.5218 3060.9643 3081.1958 3098.9015 3127.2057 3131.2358 3135.1057 3178.0016 3555.0529 3.8725 2.6625 2.7256 2.4806 3.1240 3.5981 1.2688 1.3474 2.0068 2.9911 2.8674 2.3391 2.5154 3.7937 3.7135 4.4332 1.7094 2.5980 6.0531 5.7771 7.2980 4.9148 4.3059 8.0655 5.0668 6.5310 7.1953 1.3132 7.3809 4.8178 9.4394 2.8367 2.9749 4.5130 6.4705 1.2398 1.2586 1.2512 1.9664 1.3111 1.2665 1.4209 1.7180 2.3974 1.5615 2.6952 4.6683 1.9286 2.4992 1.3882 1.3039 1.3331 1.0559 1.2316 1.2813 1.1876 1.0544 1.0673 1.3120 1.0563 8.4863 6.3981 1.0326 1.0332 1.0630 1.0291 1.1042 1.0997 1.0998 1.1042 1.1038 1.1001 1.1047 1.0913 1.0661 0.0062 0.0068 0.0072 0.0137 0.0251 0.0413 0.0174 0.0204 0.0367 0.0575 0.0712 0.0718 0.1015 0.1595 0.2103 0.3271 0.1272 0.2315 0.7140 0.7946 1.1503 0.9821 0.9572 1.8203 1.4300 2.0111 2.4186 0.5582 3.2545 2.4335 5.0057 1.5418 1.7086 2.7203 4.4758 0.8998 0.9141 0.9127 1.4956 1.0189 0.9928 1.1189 1.3639 2.0527 1.5269 2.8287 4.9093 2.0865 2.7890 1.6401 1.5918 1.6295 1.3046 1.5342 1.6120 1.4958 1.3382 1.3548 1.6764 1.3627 12.0319 9.2953 5.3561 5.3894 5.5821 5.4506 6.0857 6.0705 6.1520 6.2476 6.3597 6.3547 6.3975 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