Gaussian 09 GINC-KIMIK2063 CBGUSER 000232651 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 102.0703 0 1 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/E:(3,4)/CRV:5.3,8.1/rA:19O1NCCCCCC3HHHHHHHHHHH/rB:;;s3;s3;s4s5;s3;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15536.inp" -scrdir="/scratch/" chk=000232651.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000232651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 18 19 4 5 7 8 6 9 10 6 11 12 13 14 15 16 17 1.2193 1.3967 1.0076 1.0013 1.5577 1.5572 1.5186 1.5306 1.546 1.0951 1.0948 1.5437 1.0941 1.1001 1.0951 1.096 1.0979 1.0991 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 18 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 6 6 11 4 4 4 5 5 13 3 3 3 15 15 16 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 18 19 19 5 7 8 7 8 8 6 9 10 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 2 3 3 119.7624 123.4361 116.7781 89.3636 115.643 114.1214 114.9924 112.1115 109.4907 90.1204 115.1096 114.2675 114.2333 114.631 107.9077 90.222 114.5958 113.7956 115.1893 115.0431 107.5174 90.2915 114.5634 114.4737 114.6374 114.4503 107.8753 111.1992 111.17 112.3513 106.9346 107.2561 107.6682 119.0493 124.5211 116.4284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 19 19 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 7 7 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 12 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 3 1 3 6 9 10 6 9 10 6 9 10 6 11 12 6 11 12 6 11 12 15 16 17 15 16 17 15 16 17 1 2 1 2 1 2 5 13 14 5 13 14 5 13 14 4 13 14 4 13 14 4 13 14 -0.6379 178.9955 -178.8193 0.8141 0.382 -116.6363 117.6477 -117.2217 125.76 0.0439 114.4282 -2.5901 -128.3061 -0.3826 -118.4076 117.2849 117.8026 -0.2224 -124.5299 -116.2715 125.7035 1.396 52.7218 171.7499 -67.5099 -49.4108 69.6172 -169.6426 -176.6777 -57.6496 63.0905 -122.4784 57.9107 -22.761 157.6281 106.1095 -73.5015 -0.3853 117.0461 -117.5845 117.4094 -125.1592 0.2102 -117.3282 0.1032 125.4727 0.3854 -116.9806 117.6053 117.8874 0.5213 -124.8928 -116.1759 126.4581 1.044 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 114 114 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2446 LenP2D= 9174. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 8.20D-04 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00351 0.00493 0.01583 0.01723 0.02236 0.02314 0.03234 0.03553 0.03954 0.04502 0.04739 0.04819 0.04975 0.05430 0.05535 0.05717 0.05971 0.06245 0.06460 0.07246 0.08314 0.08363 0.10353 0.13547 0.15509 0.15927 0.16032 0.16083 0.17905 0.21567 0.23504 0.24448 0.25483 0.25992 0.27205 0.30418 0.30941 0.33495 0.33860 0.33972 0.34082 0.34149 0.34227 0.34244 0.34295 0.34482 0.45482 0.46899 0.48777 0.62396 RFO step: Lambda=-1.44791384D-08. 1 2 0.00060948 0.00000022 0.00000296 0.00000295 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 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 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 2.39425 2.62518 1.92692 1.92419 2.99766 2.96419 2.92235 2.90406 2.96306 2.08657 2.08737 2.96339 2.08375 2.08267 2.08584 2.08183 2.08930 2.08882 2.09124 2.06987 2.13171 2.08139 1.54717 1.96888 2.01414 1.96999 1.99764 1.93804 1.55277 1.96134 2.02397 1.96288 2.04153 1.90277 1.56382 2.02078 1.93960 2.04234 1.98228 1.89799 1.55891 1.96459 2.02861 1.97060 2.03157 1.89430 1.92081 1.93348 1.96024 1.88418 1.87875 1.88383 2.11541 2.15724 2.01047 -0.00053 -3.13052 3.11840 -0.01159 0.24408 -1.74465 2.33358 -1.75117 2.54329 0.33833 2.27853 0.28980 -1.91515 -0.24402 -2.33971 1.76698 1.75020 -0.34549 -2.52199 -2.29352 1.89398 -0.28252 0.89011 2.97247 -1.20268 -0.83083 1.25152 -2.92363 -3.10097 -1.01862 1.08943 -2.00396 1.12572 -0.24481 2.88488 2.01070 -1.14280 -0.24410 1.75639 -2.32682 1.74321 -2.53949 -0.33952 -2.31800 -0.31752 1.88246 0.24687 -1.74807 2.32699 2.32367 0.32873 -1.87939 -1.72488 2.56336 0.35524 0.00007 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00005 0.00000 0.00002 0.00000 -0.00001 0.00002 0.00003 0.00003 -0.00003 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00007 0.00000 0.00010 -0.00005 0.00002 0.00000 0.00000 -0.00015 0.00009 -0.00013 0.00007 0.00009 -0.00001 0.00007 -0.00013 0.00005 -0.00010 0.00008 -0.00005 -0.00011 0.00007 -0.00012 0.00009 0.00009 0.00002 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 -0.00004 -0.00006 0.00004 0.00001 0.00037 0.00054 0.00047 0.00046 0.00063 0.00056 0.00037 0.00054 0.00047 -0.00037 -0.00044 -0.00050 -0.00041 -0.00048 -0.00054 -0.00044 -0.00052 -0.00058 0.00003 0.00003 0.00000 0.00014 0.00014 0.00011 0.00017 0.00017 0.00014 0.00026 0.00028 0.00023 0.00026 0.00017 0.00020 -0.00037 -0.00055 -0.00046 -0.00056 -0.00074 -0.00065 -0.00049 -0.00067 -0.00058 0.00037 0.00053 0.00044 0.00046 0.00063 0.00053 0.00054 0.00070 0.00061 0.00008 -0.00001 0.00000 0.00001 0.00001 0.00005 -0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00009 0.00000 -0.00003 -0.00002 0.00000 0.00002 -0.00001 0.00000 -0.00010 0.00013 -0.00003 0.00004 -0.00012 -0.00003 -0.00001 0.00005 0.00006 0.00000 -0.00005 -0.00001 -0.00002 0.00009 -0.00002 -0.00004 -0.00002 -0.00005 0.00003 0.00005 0.00001 0.00003 0.00000 0.00001 -0.00006 0.00001 0.00002 -0.00004 0.00007 -0.00005 0.00002 -0.00005 0.00005 -0.00009 0.00002 0.00008 0.00006 0.00020 0.00020 0.00034 -0.00005 -0.00002 0.00006 -0.00003 -0.00001 0.00007 0.00002 0.00005 0.00013 0.00005 0.00005 0.00008 -0.00006 -0.00007 -0.00003 0.00005 0.00004 0.00008 0.00034 0.00039 0.00046 0.00036 0.00040 0.00047 0.00025 0.00029 0.00037 0.00069 0.00055 0.00076 0.00061 0.00084 0.00069 0.00005 -0.00001 0.00002 -0.00001 -0.00006 -0.00004 0.00003 -0.00002 0.00001 -0.00005 -0.00005 -0.00002 -0.00009 -0.00008 -0.00006 0.00001 0.00001 0.00004 0.00013 -0.00001 0.00002 0.00001 0.00000 0.00007 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00006 0.00001 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00011 0.00014 -0.00003 -0.00004 -0.00012 0.00008 -0.00006 0.00006 0.00006 -0.00002 -0.00020 0.00009 -0.00014 0.00017 0.00007 -0.00007 0.00006 -0.00017 0.00008 -0.00004 0.00009 -0.00003 -0.00011 0.00008 -0.00018 0.00010 0.00011 -0.00001 0.00003 -0.00005 0.00003 -0.00004 0.00004 -0.00008 -0.00002 0.00010 0.00002 0.00014 0.00024 0.00035 0.00032 0.00052 0.00053 0.00043 0.00062 0.00063 0.00039 0.00059 0.00059 -0.00031 -0.00039 -0.00042 -0.00047 -0.00055 -0.00058 -0.00039 -0.00047 -0.00050 0.00037 0.00041 0.00045 0.00050 0.00055 0.00059 0.00042 0.00046 0.00050 0.00095 0.00083 0.00098 0.00087 0.00101 0.00089 -0.00032 -0.00055 -0.00043 -0.00057 -0.00081 -0.00068 -0.00045 -0.00069 -0.00057 0.00032 0.00049 0.00042 0.00037 0.00054 0.00047 0.00055 0.00072 0.00065 2.39438 2.62517 1.92694 1.92420 2.99766 2.96426 2.92236 2.90408 2.96306 2.08656 2.08736 2.96345 2.08376 2.08264 2.08583 2.08183 2.08931 2.08882 2.09125 2.06976 2.13185 2.08136 1.54714 1.96876 2.01421 1.96993 1.99771 1.93809 1.55275 1.96115 2.02405 1.96273 2.04170 1.90284 1.56375 2.02084 1.93943 2.04242 1.98224 1.89808 1.55887 1.96448 2.02869 1.97042 2.03167 1.89440 1.92079 1.93351 1.96020 1.88421 1.87872 1.88387 2.11533 2.15723 2.01057 -0.00050 -3.13038 3.11864 -0.01124 0.24440 -1.74413 2.33411 -1.75075 2.54391 0.33896 2.27892 0.29039 -1.91456 -0.24433 -2.34010 1.76656 1.74972 -0.34604 -2.52257 -2.29391 1.89351 -0.28302 0.89048 2.97288 -1.20222 -0.83033 1.25206 -2.92304 -3.10055 -1.01816 1.08993 -2.00301 1.12655 -0.24382 2.88574 2.01171 -1.14192 -0.24442 1.75583 -2.32726 1.74264 -2.54030 -0.34020 -2.31846 -0.31821 1.88189 0.24719 -1.74759 2.32741 2.32405 0.32927 -1.87892 -1.72433 2.56407 0.35588 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000008 0.002752 0.000609 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.520220e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 1 2 2 2 3 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 18 19 4 5 7 8 6 9 10 6 11 12 13 14 15 16 17 1.267 1.3892 1.0197 1.0182 1.5863 1.5686 1.5464 1.5368 1.568 1.1042 1.1046 1.5682 1.1027 1.1021 1.1038 1.1017 1.1056 1.1054 1.1066 -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 8 8 18 4 4 4 5 5 7 3 3 3 6 6 9 3 3 3 6 6 11 4 4 4 5 5 13 3 3 3 15 15 16 1 1 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 18 19 19 5 7 8 7 8 8 6 9 10 9 10 10 6 11 12 11 12 12 5 13 14 13 14 14 15 16 17 16 17 17 2 3 3 118.5946 122.1382 119.2547 88.6466 112.8084 115.4016 112.8719 114.4566 111.0413 88.9671 112.3768 115.9648 112.4645 116.9708 109.0206 89.6002 115.7821 111.1311 117.0175 113.5765 108.747 89.3189 112.5626 116.2308 112.9069 116.4003 108.5352 110.0541 110.7804 112.3136 107.9556 107.6447 107.9355 121.2042 123.601 115.1913 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 19 19 5 5 5 7 7 7 8 8 8 4 4 4 7 7 7 8 8 8 4 4 4 5 5 5 8 8 8 4 4 5 5 7 7 3 3 3 9 9 9 10 10 10 3 3 3 11 11 11 12 12 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 3 1 3 6 9 10 6 9 10 6 9 10 6 11 12 6 11 12 6 11 12 15 16 17 15 16 17 15 16 17 1 2 1 2 1 2 5 13 14 5 13 14 5 13 14 4 13 14 4 13 14 4 13 -0.0301 -179.3655 178.6713 -0.6641 13.9848 -99.961 133.7044 -100.3347 145.7195 19.3849 130.5502 16.6045 -109.7301 -13.9812 -134.0555 101.2404 100.279 -19.7954 -144.4994 -131.4089 108.5168 -16.1872 50.9998 170.3098 -68.9083 -47.6033 71.7067 -167.5114 -177.6724 -58.3624 62.4195 -114.8187 64.4988 -14.0263 165.2912 115.2048 -65.4777 -13.9856 100.6336 -133.3172 99.8784 -145.5023 -19.4531 -132.8117 -18.1925 107.8568 14.1449 -100.1572 133.3267 133.1368 18.8347 -107.6814 -98.8283 146.8696 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 102.0703 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/E:(3,4)/CRV:5.3,8.1/rA:19O1NCCCCCC3HHHHHHHHHHH/rB:;;s3;s3;s4s5;s3;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.256386 0.000000 2.438162 2.489215 0.000000 3.568379 3.077902 1.557687 0.000000 2.881141 3.805441 1.557231 2.190313 0.000000 3.881698 4.209217 2.196962 1.546006 1.543712 0.000000 3.361580 3.109080 1.518608 2.603838 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0.00999 0.01857 0.00084 -0.01483 0.00704 -0.61808 -0.73623 -0.14271 0.33113 0.63348 -1.28472 -0.81354 -0.47420 0.02018 0.47061 0.01604 0.42921 -0.41094 0.30698 0.14815 -0.17079 0.14361 -0.21385 -0.11969 -0.14577 0.08248 0.68894 -0.22617 0.52699 0.27210 -0.34229 0.17169 0.25811 0.58838 -0.12434 -0.11130 -0.18337 0.22461 0.18151 0.00981 0.14728 0.11992 -0.02723 0.22575 0.73296 0.58094 0.47513 -2.20041 0.25142 -0.62995 1.09333 -0.03847 -0.56629 -0.66241 0.18043 0.50108 -0.01668 -0.46323 -0.33382 -0.16342 -0.27488 0.16938 -0.36115 0.29623 0.70970 -0.17853 -0.23782 -0.06017 -0.02729 -0.03598 -0.01008 0.05721 -0.02992 -0.02810 -0.01569 -0.00003 0.00003 -0.00027 -0.00016 -0.00005 0.00013 -0.00014 -0.00015 0.02022 0.12754 -0.03119 -0.01968 -0.01924 0.03842 -0.10157 -0.21447 0.09424 0.07574 -0.01860 0.04349 0.00878 -0.00509 -0.04875 0.02147 -0.04644 0.00234 0.02431 -0.01438 0.00331 0.00282 -0.05486 -0.00073 -0.06840 0.00534 -0.01873 0.00706 0.07664 0.06381 0.01530 0.03209 0.01550 -0.03034 0.01656 -0.08023 -0.06801 0.05840 0.00125 -0.04008 -0.08093 0.04181 -0.04438 -0.04617 -0.02139 0.04188 -0.04477 0.06846 0.06051 -0.02641 -0.01020 0.00596 0.07209 0.09459 -0.03217 -0.14955 -0.08198 0.09100 -0.20468 0.21067 -0.00491 -0.06163 -0.05824 0.07732 -0.03584 0.16141 -0.37791 0.03937 0.45236 -0.37326 0.28962 0.08040 0.49623 -0.42945 0.39679 0.04727 0.12759 0.14040 -0.41922 0.62554 0.07649 0.22990 -0.25803 -0.38054 0.07613 0.18986 0.01472 0.00190 -0.00500 -0.00892 -0.00875 0.00348 -0.00238 0.00710 0.00041 0.00077 -0.00090 0.00016 0.00048 -0.00031 0.00095 0.00060 -0.01054 0.01244 -0.00217 0.00837 -0.00305 0.01329 -0.04751 -0.11413 0.05804 0.04420 -0.00677 0.02928 0.01839 -0.00806 -0.06027 0.03295 -0.05991 -0.00304 0.04909 -0.02811 -0.01808 0.00543 -0.09338 0.01527 -0.96914 0.14105 -0.16462 -0.01932 0.61706 1.40869 0.32679 0.50097 -0.06852 -0.20273 -0.01712 -0.46754 -0.87895 0.00508 -0.01155 0.05264 -0.31725 0.15168 -0.27512 -0.27116 0.27481 0.71540 -0.72255 0.66229 0.51611 -0.11135 0.09016 0.10900 0.08970 0.38789 0.08115 -0.12252 -0.28287 0.28280 -0.58784 0.58355 0.00229 -0.08534 0.02478 -0.05177 -0.52074 -0.47647 2.25990 -0.49938 -0.41602 1.02866 -0.47561 -0.53112 -1.25235 0.32479 0.04700 -0.47100 0.31455 -0.15666 -0.00325 -0.04407 0.08876 -0.45952 0.24265 0.24593 -0.26114 -0.20773 0.00237 -0.06093 -0.00199 0.00088 0.01817 -0.00365 -0.03721 -0.01003 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13243 0.85928 0.97060 0.82940 1.24825 1.08775 1.08032 0.39522 0.23448 0.38114 1.15912 0.83130 0.82618 0.71405 1.00839 0.99882 1.14345 0.25742 0.20828 0.48433 1.17432 0.81396 0.73263 0.48710 0.85633 0.87768 0.86830 -0.03203 -0.07139 -0.09857 1.17429 0.81420 0.72740 0.63628 0.86812 0.90155 0.89659 0.17196 0.20319 0.22006 1.17428 0.81421 0.72709 0.63791 0.86369 0.90386 0.89971 0.16009 0.20630 0.22268 1.17427 0.81431 0.72760 0.59906 0.90267 0.86993 0.89488 0.15622 0.12390 0.15389 1.17421 0.81424 0.72746 0.72195 0.93192 0.90473 0.89233 0.24478 0.21060 0.18093 1.17456 0.81395 0.79529 0.23545 0.89793 0.84041 0.74816 0.13366 0.05653 0.15612 0.51825 0.23969 0.51861 0.24603 0.51916 0.24683 0.51101 0.21610 0.51906 0.25713 0.51812 0.25154 0.51350 0.26082 0.51178 0.24770 0.51577 0.27314 0.49478 0.17607 0.50341 0.18758 0.7584 -3.5450 -0.8252 3.7180 -47.2857 -50.5043 -47.7186 6.2810 3.5327 0.7084 1.2172 -2.0015 0.7843 6.2810 3.5327 0.7084 -27.0367 -1.7055 0.6639 -2.0056 -9.8001 -7.9415 -7.9217 2.8805 -4.3049 -3.6899 -602.3838 -299.6656 -273.6435 6.9965 33.7067 4.8596 14.8036 -1.0407 11.0570 -167.6288 -146.3389 -95.9916 8.7774 4.7647 0.6681 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/E:(3,4)/CRV:5.3,8.1/rA:19O1NCCCCCC3HHHHHHHHHHH/rB:;;s3;s3;s4s5;s3;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.314912 0.000000 2.474247 2.471604 0.000000 3.599068 3.157568 1.586295 0.000000 2.926643 3.847766 1.568580 2.204367 0.000000 4.086174 4.405676 2.210257 1.567985 1.568157 0.000000 3.506533 3.058981 1.546441 2.609542 2.595678 3.153819 0.000000 1.266981 1.389184 1.536762 2.639957 2.611135 3.482918 2.541583 0.000000 3.536444 3.053761 2.251467 1.104163 2.816872 2.236260 3.503108 2.712896 0.000000 4.476831 3.529604 2.295808 1.104586 3.119265 2.291226 2.733697 3.360384 1.798408 0.000000 3.514393 4.575780 2.276170 3.119875 1.102676 2.290415 2.715197 3.321299 3.871719 3.862208 0.000000 2.511850 3.978952 2.218444 2.815326 1.102100 2.248613 3.472913 2.650015 3.045685 3.870482 1.792111 0.000000 4.973694 5.139607 2.829151 2.237191 2.241628 1.103779 3.269596 4.286170 3.101453 2.512753 2.520237 3.117836 0.000000 4.576628 5.079933 3.122260 2.280175 2.282337 1.101659 4.228935 4.154528 2.500157 3.012445 3.012556 2.523698 1.790272 0.000000 4.420131 4.070610 2.187793 2.785582 2.751480 2.961679 1.105612 3.499967 3.845008 2.717511 2.661280 3.801919 2.699437 4.059033 0.000000 3.452520 3.415485 2.196866 3.564545 2.951752 3.902026 1.105358 2.787850 4.385091 3.821247 2.763423 3.682982 4.026823 4.944082 1.788208 0.000000 3.969045 2.824590 2.217123 2.961954 3.558541 3.894172 1.106636 2.843897 3.725926 2.764541 3.806501 4.371544 4.003282 4.939816 1.785705 1.788809 0.000000 2.540615 1.019682 3.410695 4.096227 4.670262 5.312322 3.995640 2.079785 3.830866 4.493440 5.386431 4.627703 6.105797 5.901618 5.043008 4.197157 3.723846 0.000000 3.237269 1.018239 2.638441 2.998570 4.159834 4.428902 2.932393 2.114613 2.994073 3.042781 4.882290 4.503457 5.021446 5.166187 3.830969 3.507037 2.393261 1.758227 0.000000 3.0836656 1.6056076 1.4588229 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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 19 19 19 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= 2485 NPrTT= 12447 LenC2= 2446 LenP2D= 9138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.04D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -364.478413597156 -364.464418764323 0.013994832833 -364.645573760739 -0.181154996416 -364.600654098757 0.044919661982 -364.699598410828 -0.098944312072 -364.721590081483 -0.021991670655 -364.721758226566 -0.000168145083 -364.721801878790 -0.000043652224 -364.721804825200 -0.000002946409 -364.721953253813 -0.000148428614 -364.721953331184 -0.000000077371 -364.721953325500 0.000000005683 -364.721953345061 -0.000000019560 -364.721953349921 -0.000000004860 -364.721953349969 -0.000000000049 -364.721953349980 -0.000000000011 -364.721953349978 0.000000000002 -364.721953350 17 3.633809292668e+02 -1.635991452790e+03 5.151908682265e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14801764. IVT= 51024 IEndB= 51024 NGot= 402653184 MDV= 388802530 LenX= 388802530 LenY= 388791685 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.98387010e-01 -1.39472517e+00 -3.24670915e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.020620289 0.064392973 0.013293896 0.007453619 -0.000033101 0.003758127 -0.006785176 0.004680084 -0.000780260 0.001490415 -0.007913350 -0.007882741 -0.003163438 0.010601318 0.004691432 0.010993614 0.002975072 -0.005211642 0.000198950 -0.004076053 0.008730190 0.007455627 -0.052280437 -0.014648851 -0.003103754 -0.000150493 -0.004754585 0.002673290 -0.005865705 0.001695071 0.002682968 -0.001220617 0.005693303 -0.002102439 0.000099712 -0.000369024 0.004865517 -0.001474573 0.000952379 0.000180718 0.002709397 -0.003448965 0.005572463 -0.000839967 0.000356727 -0.002686710 0.002310428 0.002946411 -0.004049312 -0.006203876 -0.001779769 -0.009189354 0.006773600 -0.001191394 0.008133290 -0.014484411 -0.002050307 0.064392973 0.012637045 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -364.728221964933 -364.728253391998 -0.000031427065 -364.728253198692 0.000000193306 -364.728253458844 -0.000000260153 -364.728253480761 -0.000000021917 -364.728253484654 -0.000000003893 -364.728253484725 -0.000000000071 -364.728253484740 -0.000000000015 -364.728253484736 0.000000000003 -364.728253485 9 3.629007737735e+02 -1.626434120223e+03 5.107112780009e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=14801417. IVT= 51024 IEndB= 51024 NGot= 402653184 MDV= 388802530 LenX= 388802530 LenY= 388791685 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= 5253 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 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 -18.727419 -14.018274 -9.996010 -9.919271 -9.899030 -9.895038 -9.892764 -9.884841 -0.938521 -0.822584 -0.771631 -0.662300 -0.593970 -0.587444 -0.536191 -0.497222 -0.465642 -0.439010 -0.420393 -0.379404 -0.372087 -0.359889 -0.345479 -0.334954 -0.321143 -0.297207 -0.278585 -0.265851 -0.262460 -0.225465 -0.194519 -0.020577 0.042441 0.080754 0.087232 0.096821 0.105438 0.108014 0.125373 0.144294 0.157156 0.161090 0.174913 0.183794 0.193392 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0.04143 -0.00031 -0.00073 -0.08062 0.01695 -1.03825 -0.29239 -0.23044 -0.21584 1.41055 -0.19604 0.18359 -0.27755 0.07836 -0.38274 0.04516 -0.82541 -0.42967 -0.26138 0.18042 -0.24887 -0.23205 -0.12357 0.10576 -0.29440 0.37114 0.92658 -0.29982 -0.33529 -0.51260 -0.03461 0.10775 -0.03722 0.17791 0.21201 0.00388 0.00404 0.00711 0.12871 0.19584 -0.69810 0.49586 0.23501 -0.26259 0.04870 -0.36821 0.63475 -2.08693 -0.95958 -0.50305 -0.91316 0.89328 -0.90088 -0.46954 0.16840 -0.06953 -0.62086 0.28863 -0.22855 0.11804 0.09898 0.33733 0.25287 0.11998 0.46260 -0.22585 -0.07823 0.01039 -0.04718 -0.00800 0.00775 0.03070 0.00005 -0.03403 0.00166 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 H 1S 2S 10 H 1S 2S 11 H 1S 2S 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 H 1S|2S|10 H 1S|2S|11 H 1S|2S|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S 1.13252 0.85920 0.97353 0.85435 1.25561 1.06095 1.06051 0.41595 0.25318 0.39195 1.15914 0.83130 0.82588 0.72261 0.99863 0.98427 1.15563 0.24069 0.19115 0.50369 1.17439 0.81397 0.73038 0.51075 0.84868 0.86926 0.85297 0.01287 -0.03478 -0.05311 1.17435 0.81421 0.72700 0.65487 0.84616 0.90376 0.88513 0.13442 0.25566 0.13154 1.17432 0.81421 0.72632 0.65708 0.84281 0.89289 0.91064 0.12406 0.12118 0.27254 1.17432 0.81431 0.72694 0.61506 0.88306 0.86888 0.88973 0.10713 0.16234 0.20261 1.17426 0.81428 0.72597 0.71042 0.92569 0.89182 0.88565 0.24668 0.19932 0.17902 1.17462 0.81398 0.79474 0.25789 0.89408 0.83365 0.72840 0.13836 0.03559 0.17495 0.51320 0.25499 0.51558 0.26445 0.51638 0.25688 0.50954 0.22791 0.51464 0.27319 0.51645 0.24905 0.51052 0.26116 0.50922 0.25158 0.51213 0.28579 0.48849 0.17997 0.49401 0.19181 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C H H H H H H H H H H H -0.257745 -0.612994 0.274608 -0.527102 -0.536074 -0.444387 -0.753116 0.153752 0.231807 0.219972 0.226737 0.262552 0.212173 0.234503 0.228319 0.239193 0.202075 0.331540 0.314188 0.00000 3.26211339e-01 -1.51511786e+00 -2.55726105e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8291 -3.8510 -0.6500 3.9926 -47.6134 -50.5468 -48.1812 7.3822 2.8461 0.7828 1.1671 -1.7663 0.5992 7.3822 2.8461 0.7828 -26.2161 -5.0657 2.2740 -0.7779 -12.7092 -6.9427 -5.3046 3.8375 -3.4952 -4.2838 -644.9285 -305.8422 -250.7095 18.2075 28.8126 10.1251 15.2078 -4.8307 9.9855 -176.6685 -153.1192 -95.4238 7.9127 2.7845 0.3724 0 -364.7282535 2.409E-9 1.469E-5 0.867714,-1.3132345,0.4455206,5.4884674,2.1159837,0.5819594 C01 [X(C6H11N1O1)] 0.3262113 -1.5151179 -0.2557261 @ -0.000029676 0.000058595 -0.000001787 0.000012500 -0.000007094 -0.000002008 -0.000006021 -0.000006618 -0.000013769 0.000016343 -0.000015576 0.000014129 0.000010512 0.000031928 0.000015986 0.000014472 -0.000001841 -0.000027553 -0.000004715 0.000011390 0.000006067 0.000011801 -0.000056799 -0.000003212 -0.000000657 0.000004218 0.000006630 -0.000002444 -0.000002131 0.000004380 0.000001027 -0.000002323 0.000003011 -0.000005420 -0.000014310 -0.000004961 -0.000011441 0.000002013 0.000007524 -0.000003013 0.000001447 -0.000004278 0.000005468 0.000001614 0.000003456 -0.000002196 0.000002462 -0.000001270 0.000006215 -0.000001322 -0.000004166 -0.000004089 0.000002486 -0.000001354 -0.000008665 -0.000008141 0.000003176 102.0703 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/E:(3,4)/CRV:5.3,8.1/rA:19O1NCCCCCC3HHHHHHHHHHH/rB:;;s3;s3;s4s5;s3;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000232651 EM64L-G09RevD.01 20-Dec-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 51 C1[X(C6H11NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 102.0703 0 1 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/E:(3,4)/CRV:5.3,8.1/rA:19O1NCCCCCC3HHHHHHHHHHH/rB:;;s3;s3;s4s5;s3;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26504.inp" -scrdir="/scratch/" chk=000232651-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000232651 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 16 14 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000137 0.000054 0.167922 0.038806 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.370016e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 388.0937874754 102 236 102 31 31 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 19 19 19 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/E:(3,4)/CRV:5.3,8.1/rA:19O1NCCCCCC3HHHHHHHHHHH/rB:;;s3;s3;s4s5;s3;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 0.000000 2.314912 0.000000 2.474247 2.471605 0.000000 3.599068 3.157568 1.586295 0.000000 2.926643 3.847767 1.568580 2.204367 0.000000 4.086175 4.405676 2.210257 1.567985 1.568157 0.000000 3.506533 3.058982 1.546441 2.609542 2.595678 3.153819 0.000000 1.266982 1.389183 1.536763 2.639956 2.611135 3.482918 2.541583 0.000000 3.536443 3.053761 2.251468 1.104163 2.816872 2.236260 3.503109 2.712895 0.000000 4.476832 3.529605 2.295808 1.104587 3.119265 2.291226 2.733696 3.360384 1.798409 0.000000 3.514393 4.575780 2.276170 3.119875 1.102676 2.290415 2.715198 3.321299 3.871719 3.862208 0.000000 2.511850 3.978952 2.218444 2.815326 1.102100 2.248613 3.472913 2.650015 3.045685 3.870482 1.792111 0.000000 4.973694 5.139608 2.829150 2.237192 2.241628 1.103779 3.269596 4.286170 3.101454 2.512752 2.520238 3.117836 0.000000 4.576628 5.079933 3.122260 2.280174 2.282337 1.101658 4.228935 4.154528 2.500157 3.012445 3.012556 2.523698 1.790272 0.000000 4.420131 4.070610 2.187792 2.785583 2.751480 2.961679 1.105611 3.499966 3.845009 2.717511 2.661280 3.801919 2.699437 4.059033 0.000000 3.452520 3.415486 2.196865 3.564545 2.951752 3.902026 1.105358 2.787850 4.385091 3.821246 2.763423 3.682982 4.026823 4.944082 1.788208 0.000000 3.969045 2.824590 2.217124 2.961955 3.558541 3.894173 1.106636 2.843897 3.725926 2.764542 3.806502 4.371544 4.003282 4.939817 1.785705 1.788809 0.000000 2.540615 1.019682 3.410696 4.096227 4.670263 5.312323 3.995640 2.079785 3.830866 4.493441 5.386432 4.627702 6.105797 5.901617 5.043008 4.197157 3.723845 0.000000 3.237268 1.018239 2.638440 2.998569 4.159833 4.428902 2.932392 2.114612 2.994073 3.042781 4.882290 4.503456 5.021445 5.166186 3.830968 3.507037 2.393261 1.758227 0.000000 C6H11NO C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 102.0703 AuxInfo=1/0/N:7,6,4,5,8,3,2,1/E:(3,4)/CRV:5.3,8.1/rA:19O1NCCCCCC3HHHHHHHHHHH/rB:;;s3;s3;s4s5;s3;s1s2s3;s4;s4;s5;s5;s6;s6;s7;s7;s7;s2;s2;/rC:;;;;;;;;;;;;;;;;;;; 3.0836650 1.6056074 1.4588226 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= 2485 NPrTT= 12447 LenC2= 2446 LenP2D= 9138. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 102 RedAO= T EigKep= 2.04D-03 NBF= 102 NBsUse= 102 1.00D-06 EigRej= -1.00D+00 NBFU= 102 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= 102 102 102 102 102 MxSgAt= 19 MxSgA2= 19. 1 Closed 1 0 1 -364.491624414915 -364.425982916866 0.065641498050 -364.631955417862 -0.205972500996 -364.614984306433 0.016971111428 -364.696913214823 -0.081928908390 -364.727704245003 -0.030791030180 -364.728089546323 -0.000385301320 -364.728183467437 -0.000093921114 -364.728185878870 -0.000002411434 -364.728267278176 -0.000081399306 -364.728267279292 -0.000000001115 -364.728267347902 -0.000000068610 -364.728267388641 -0.000000040739 -364.728267392504 -0.000000003863 -364.728267392599 -0.000000000095 -364.728267392604 -0.000000000005 -364.728267392605 -0.000000000001 -364.728267393 17 3.629007471124e+02 -1.626434027083e+03 5.107112251028e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=14801589. IVT= 51196 IEndB= 51196 NGot= 402653184 MDV= 388802358 LenX= 388802358 LenY= 388791513 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= 5253 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= 19. Will process 20 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111 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= 402652888 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=14800394. 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= 5253 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 57 vectors produced by pass 0 Test12= 3.67D-15 1.67D-09 XBig12= 9.07D+01 5.68D+00. AX will form 57 AO Fock derivatives at one time. 57 vectors produced by pass 1 Test12= 3.67D-15 1.67D-09 XBig12= 3.62D+01 1.85D+00. 57 vectors produced by pass 2 Test12= 3.67D-15 1.67D-09 XBig12= 5.24D-02 2.66D-02. 57 vectors produced by pass 3 Test12= 3.67D-15 1.67D-09 XBig12= 2.59D-05 6.23D-04. 26 vectors produced by pass 4 Test12= 3.67D-15 1.67D-09 XBig12= 8.87D-10 3.25D-06. 3 vectors produced by pass 5 Test12= 3.67D-15 1.67D-09 XBig12= 1.02D-13 4.14D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 257 with 60 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 70.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 77.705 1.535 71.895 -1.337 -4.783 63.127 113.920 -1.505 133.890 -2.563 -19.052 101.535 (Enter /mnt/data/applications/G09/g09/l716.exe) PT382.200S 2017-12-20T00:43:43.000+01:00 -18.72742 -14.01827 -9.99601 -9.91927 -9.89903 -9.89504 -9.89276 -9.88485 -0.93852 -0.82258 -0.77164 -0.66230 -0.59397 -0.58744 -0.53619 -0.49722 -0.46564 -0.43901 -0.42039 -0.37941 -0.37208 -0.35989 -0.34548 -0.33496 -0.32114 -0.29721 -0.27858 -0.26585 -0.26246 -0.22546 -0.19452 -0.02058 0.04244 0.08075 0.08723 0.09682 0.10544 0.10801 0.12537 0.14429 0.15715 0.16109 0.17492 0.18380 0.19340 0.21312 0.22021 0.22426 0.24080 0.25595 0.27212 0.27380 0.28624 0.30120 0.31657 0.32978 0.35012 0.35484 0.38696 0.40070 0.41086 0.42551 0.45474 0.48044 0.48479 0.50499 0.51790 0.52945 0.53085 0.56542 0.61856 0.68402 0.72226 0.80200 0.81401 0.84739 0.89056 0.92588 0.93634 0.96980 0.98049 1.02726 1.03664 1.08519 1.11784 1.14205 1.15625 1.15774 1.20254 1.22510 1.25741 1.36035 1.44783 1.68256 22.41650 22.55022 22.59440 22.61227 22.65454 22.70385 31.44898 41.55774 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O N C C C C C C H H H H H H H H H H H -0.257781 -0.612986 0.274453 -0.527039 -0.535976 -0.444402 -0.753097 0.153830 0.231798 0.219973 0.226744 0.262518 0.212172 0.234499 0.228316 0.239195 0.202068 0.331532 0.314186 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 O N C C C C C C -0.257781 0.032732 0.274453 -0.075268 -0.046715 0.002268 -0.083519 0.153830 0.00000 -2.42472860e-01 1.43910497e+00 -5.80970392e-01 7.77046121e+01 1.53529893e+00 7.18949283e+01 -1.33674280e+00 -4.78344128e+00 6.31273893e+01 -22.9478 -11.6148 0.0008 0.0009 0.0010 8.4174 13.3901 99.0579 194.0000 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 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 -15.1941 98.9868 193.9840 236.8916 252.6367 308.9383 331.2172 423.0940 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