Gaussian 09 GINC-KIMIK2030 CBGUSER 000081312 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 163.04686099999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,3,4,1/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.4/rA:20P4OOO1CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s9s10;s5;s5;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7490.inp" -scrdir="/scratch/" chk=000081312.chk nprocshared=4 mem=7GB #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 000081312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 1 1 2 3 5 5 5 6 6 7 7 8 8 9 9 10 10 11 2 3 4 5 19 20 6 12 13 7 8 9 14 10 15 11 16 11 17 18 1.609 1.6091 1.4868 1.8107 0.9808 0.9808 1.4916 1.0967 1.0969 1.3948 1.3948 1.3949 1.0867 1.3949 1.0867 1.3948 1.0861 1.3949 1.086 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 2 3 3 4 1 1 1 1 1 6 6 12 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 5 4 5 5 19 20 6 12 13 12 13 13 7 8 8 9 14 14 10 15 15 11 16 16 11 17 17 10 18 18 104.0749 116.3562 102.3185 116.3517 102.3144 113.5202 119.2079 119.1933 113.8126 108.2702 108.7347 110.0056 109.9323 105.7565 119.9955 120.0043 120.0001 119.9961 120.7255 119.2783 120.0037 120.6928 119.3033 120.0065 119.9972 119.9963 119.9951 120.0057 119.9992 119.9985 120.0077 119.9938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 12 12 13 13 5 5 8 8 5 5 7 7 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 19 19 19 20 20 20 6 12 13 6 12 13 6 12 13 7 8 7 8 7 8 9 14 9 14 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 18 -75.4374 53.977 178.3139 75.3929 -54.0241 -178.3552 -66.1996 171.1513 56.699 -173.8046 63.5462 -50.906 60.0022 -62.647 -177.0992 89.9972 -89.9905 -148.3111 31.7013 -32.2435 147.7688 -179.9998 -0.0427 -0.0121 179.945 179.9998 0.1377 0.0121 -179.85 0.0014 179.9834 -179.9563 0.0257 -0.0014 -179.9657 179.8626 -0.1017 0.0093 179.9808 -179.9727 -0.0012 -0.0093 -179.9808 179.955 -0.0165 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 107 120 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3678 LenP2D= 12634. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.03D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 Using GEDIIS/GDIIS optimizer. local minimum Step number 19 out of a maximum of 107 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00053 0.00099 0.00457 0.00507 0.01639 0.02154 0.02156 0.02156 0.02157 0.02158 0.02161 0.02168 0.02236 0.04603 0.05779 0.07170 0.08490 0.09424 0.10480 0.12878 0.14500 0.15354 0.15996 0.15999 0.16001 0.16002 0.16010 0.17205 0.19741 0.21964 0.22002 0.22060 0.23558 0.24226 0.25029 0.32798 0.34039 0.34112 0.35160 0.35196 0.35229 0.35270 0.35279 0.36301 0.42197 0.42475 0.46416 0.46478 0.46506 0.48930 0.49254 0.51216 0.51416 0.69822 RFO step: Lambda=-2.22739126D-08. 1 2 3 0.00184945 0.00000130 0.00000000 0.00000083 0.00000013 0.00000013 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 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 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 3.29082 3.27333 3.01336 3.53708 1.87319 1.87166 2.86114 2.08441 2.08258 2.67970 2.68010 2.66929 2.07117 2.66878 2.07165 2.67295 2.07047 2.67265 2.07024 2.07052 1.80364 1.97153 1.80164 2.02474 1.71573 2.10431 1.97302 2.00925 1.96501 1.83578 1.83722 1.96231 1.96381 1.89068 2.10079 2.10194 2.08041 2.10135 2.08610 2.09571 2.10142 2.08936 2.09234 2.09672 2.09102 2.09545 2.09685 2.09067 2.09566 2.08957 2.09691 2.09670 -2.21038 -0.00863 2.29226 1.44159 -0.72577 -2.99507 -1.16204 2.97857 0.98335 -3.01023 1.13038 -0.86484 1.05754 -1.08503 -3.08026 1.64729 -1.48507 -2.56603 0.58480 -0.42548 2.72535 3.14155 -0.00784 -0.00917 3.12462 3.13943 0.00922 0.00697 -3.12324 0.00433 -3.13717 -3.12942 0.01227 0.00008 -3.13994 3.13027 -0.00974 0.00280 -3.14031 -3.13888 0.00119 -0.00500 3.13811 3.13501 -0.00506 -0.00006 -0.00004 0.00007 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00026 -0.00009 0.00013 -0.00021 0.00002 -0.00004 -0.00001 -0.00001 0.00003 -0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 0.00002 0.00000 0.00000 0.00045 -0.00016 -0.00022 -0.00019 -0.00015 0.00031 -0.00005 0.00009 0.00006 -0.00003 -0.00002 0.00009 -0.00009 -0.00002 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00244 0.00242 0.00253 0.00126 0.00125 0.00108 -0.00018 -0.00031 -0.00026 -0.00056 -0.00069 -0.00064 -0.00038 -0.00051 -0.00046 0.00154 0.00152 0.00160 0.00159 0.00158 0.00156 -0.00008 -0.00011 -0.00007 -0.00010 0.00011 0.00005 0.00009 0.00004 0.00010 -0.00004 0.00013 -0.00002 -0.00015 0.00000 -0.00009 0.00005 -0.00015 -0.00006 -0.00001 0.00008 0.00018 0.00008 0.00003 -0.00006 -0.00003 -0.00008 0.00004 0.00013 -0.00001 0.00001 0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00014 -0.00011 0.00017 0.00013 -0.00001 -0.00004 -0.00001 0.00014 0.00002 0.00005 -0.00003 -0.00005 0.00001 0.00000 -0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00118 -0.00118 -0.00118 -0.00094 -0.00078 -0.00079 0.00025 0.00027 0.00026 0.00036 0.00038 0.00037 0.00023 0.00024 0.00023 0.00110 0.00111 0.00114 0.00115 0.00112 0.00112 0.00008 0.00008 0.00008 0.00008 -0.00012 -0.00002 -0.00011 -0.00002 -0.00016 0.00003 -0.00016 0.00003 0.00023 0.00001 0.00013 -0.00008 0.00027 0.00010 0.00008 -0.00009 -0.00031 -0.00013 -0.00009 0.00008 -0.00030 -0.00016 0.00017 -0.00008 0.00001 -0.00003 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00031 -0.00027 -0.00005 -0.00006 -0.00016 0.00027 -0.00006 0.00023 0.00008 0.00002 -0.00005 0.00004 -0.00007 -0.00002 -0.00004 0.00005 -0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00125 0.00124 0.00135 0.00033 0.00048 0.00029 0.00007 -0.00005 -0.00001 -0.00020 -0.00031 -0.00027 -0.00016 -0.00027 -0.00023 0.00264 0.00263 0.00275 0.00274 0.00270 0.00269 0.00000 -0.00003 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00002 -0.00006 -0.00001 -0.00003 0.00002 0.00008 0.00001 0.00004 -0.00003 0.00012 0.00004 0.00007 -0.00001 -0.00013 -0.00005 -0.00006 0.00002 3.29052 3.27316 3.01352 3.53700 1.87320 1.87163 2.86115 2.08440 2.08258 2.67965 2.68013 2.66931 2.07117 2.66876 2.07165 2.67292 2.07047 2.67266 2.07024 2.07052 1.80395 1.97125 1.80158 2.02468 1.71557 2.10458 1.97296 2.00948 1.96509 1.83580 1.83717 1.96236 1.96374 1.89065 2.10075 2.10199 2.08041 2.10138 2.08611 2.09568 2.10141 2.08938 2.09234 2.09671 2.09101 2.09547 2.09687 2.09067 2.09565 2.08957 2.09691 2.09670 -2.20913 -0.00739 2.29361 1.44192 -0.72529 -2.99478 -1.16197 2.97853 0.98334 -3.01043 1.13007 -0.86512 1.05738 -1.08530 -3.08049 1.64993 -1.48244 -2.56329 0.58754 -0.42279 2.72804 3.14155 -0.00787 -0.00916 3.12460 3.13942 0.00925 0.00695 -3.12322 0.00427 -3.13719 -3.12945 0.01228 0.00016 -3.13993 3.13031 -0.00978 0.00293 -3.14026 -3.13881 0.00119 -0.00513 3.13806 3.13495 -0.00504 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000011 0.006039 0.001849 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.261342e-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 R20 1 1 1 1 2 3 5 5 5 6 6 7 7 8 8 9 9 10 10 11 2 3 4 5 19 20 6 12 13 7 8 9 14 10 15 11 16 11 17 18 1.7414 1.7322 1.5946 1.8717 0.9912 0.9904 1.5141 1.103 1.1021 1.418 1.4182 1.4125 1.096 1.4123 1.0963 1.4145 1.0956 1.4143 1.0955 1.0957 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 3 3 4 1 1 1 1 1 6 6 12 5 5 7 6 6 9 6 6 10 7 7 11 8 8 11 9 9 10 1 1 1 1 1 1 2 3 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 3 4 5 4 5 5 19 20 6 12 13 12 13 13 7 8 8 9 14 14 10 15 15 11 16 16 11 17 17 10 18 18 103.3411 112.9602 103.2263 116.0089 98.3041 120.5678 113.0459 115.1216 112.5869 105.1827 105.265 112.4323 112.5182 108.3277 120.3666 120.4325 119.1988 120.3987 119.5247 120.0751 120.4028 119.7116 119.8825 120.1332 119.8064 120.0604 120.1406 119.7866 120.0727 119.7237 120.1441 120.1322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 5 2 4 5 2 2 2 3 3 3 4 4 4 1 1 12 12 13 13 5 5 8 8 5 5 7 7 6 6 14 14 6 6 15 15 7 7 16 16 8 8 17 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 19 19 19 20 20 20 6 12 13 6 12 13 6 12 13 7 8 7 8 7 8 9 14 9 14 10 15 10 15 11 16 11 16 11 17 11 17 10 18 10 18 9 18 9 -126.6456 -0.4944 131.3367 82.597 -41.5833 -171.605 -66.5799 170.6597 56.3417 -172.4735 64.7661 -49.5519 60.5927 -62.1677 -176.4857 94.3825 -85.0881 -147.0229 33.5066 -24.3783 156.1511 179.9976 -0.4494 -0.5253 179.0276 179.8759 0.528 0.3992 -178.9487 0.248 -179.7467 -179.3025 0.7028 0.0046 -179.9051 179.3514 -0.5583 0.1607 -179.9263 -179.8447 0.0684 -0.2865 179.8005 179.623 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 163.04686099999998 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,3,4,1/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.4/rA:20P4OOO1CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s9s10;s5;s5;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.608962 0.000000 1.609090 2.537154 0.000000 1.486767 2.631204 2.631250 0.000000 1.810736 2.666581 2.666599 2.763686 0.000000 2.772137 3.193548 4.024387 3.301266 1.491636 0.000000 3.567918 3.339617 4.797759 4.273226 2.500174 1.394840 0.000000 3.567953 4.254680 4.882534 3.543406 2.500267 1.394819 2.415918 0.000000 4.777289 4.473588 6.122629 5.223181 3.782025 2.415975 1.394942 2.789642 0.000000 4.777359 5.192559 6.189317 4.645137 3.782142 2.416049 2.789791 1.394942 2.415918 0.000000 5.279145 5.283734 6.717981 5.379674 4.281428 2.789792 2.416024 2.416041 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9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 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 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 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 1 P 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 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 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 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S 0.74219 1.22741 0.95222 1.02897 1.04571 0.12435 1.83147 1.83206 1.83338 0.16533 0.16550 0.16466 0.58188 0.57685 0.60338 0.33680 0.18403 0.29941 1.13217 0.85966 0.92203 0.94175 1.22461 1.14665 1.14262 0.50382 0.43019 0.38273 1.13217 0.85966 0.92248 0.94052 1.01236 1.31635 1.18509 0.26371 0.55647 0.49659 1.13252 0.85918 0.95380 0.98367 1.18614 1.06816 1.14680 0.47995 0.37052 0.42911 1.17407 0.81417 0.70419 0.85421 0.89403 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0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.04686099999998 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,3,4,1/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.4/rA:20P4OOO1CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s9s10;s5;s5;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.741425 0.000000 1.732170 2.724894 0.000000 1.594599 2.782405 2.822339 0.000000 1.871744 2.833287 2.727700 3.013625 0.000000 2.823598 3.328114 4.117208 3.550991 1.514052 0.000000 3.675337 3.501578 4.924157 4.561332 2.544385 1.418034 0.000000 3.581961 4.349641 4.983643 3.727590 2.545408 1.418249 2.446318 0.000000 4.882527 4.611346 6.267499 5.500935 3.843635 2.456251 1.412529 2.824767 0.000000 4.811480 5.282816 6.313566 4.830484 3.844126 2.456252 2.824817 1.412258 2.446369 0.000000 5.357756 5.397476 6.866251 5.618715 4.354207 2.840157 2.449888 2.449610 1.414463 1.414307 0.000000 2.408629 3.757280 2.885698 3.237863 1.103022 2.187133 3.414886 2.737859 4.599071 4.121545 4.883575 0.000000 2.409176 2.926020 2.742586 3.842812 1.102054 2.187446 2.702329 3.443149 4.097932 4.620217 4.883741 1.787643 0.000000 3.743059 3.227663 4.737024 4.903454 2.746296 2.178041 1.096014 3.438891 2.179025 3.920775 3.443143 3.727871 2.480871 0.000000 3.581168 4.717776 4.849210 3.432603 2.751299 2.180469 3.440358 1.096270 3.920978 2.176922 3.441780 2.553504 3.776626 4.345097 0.000000 5.690404 5.142274 7.010314 6.394212 4.718814 3.446638 2.175832 3.920408 1.095646 3.440470 2.180303 5.543036 4.793622 2.506422 5.016615 0.000000 5.580410 6.183015 7.082426 5.343519 4.719255 3.446417 3.920327 2.175274 3.440458 1.095524 2.180194 4.829637 5.574190 5.016266 2.502686 4.347868 0.000000 6.405265 6.358251 7.944472 6.573711 5.449879 3.935827 3.443012 3.442620 2.181225 2.180957 1.095674 5.959279 5.959536 4.348751 4.346670 2.513507 2.513301 0.000000 2.316598 0.991248 3.450286 2.807165 3.590179 3.834048 3.948916 4.651856 4.841737 5.428533 5.515841 4.484397 3.839886 3.796844 5.016275 5.330402 6.252749 6.389471 0.000000 2.331967 3.131942 0.990438 3.011436 3.659444 4.983999 5.780878 5.767443 7.089486 7.077537 7.659095 3.782487 3.719173 5.583793 5.561795 7.817288 7.796760 8.719816 3.667345 0.000000 2.0693123 0.5375986 0.5010565 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= 133 134 134 134 134 MxSgAt= 20 MxSgA2= 20. 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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 20 20 20 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= 3916 NPrTT= 19563 LenC2= 3663 LenP2D= 12504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.16D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -837.884112021901 -837.804579640099 0.079532381803 -838.112135477097 -0.307555836999 -837.330371676679 0.781763800418 -838.281735694570 -0.951364017890 -838.332226836412 -0.050491141842 -838.332781056071 -0.000554219658 -838.332846614834 -0.000065558763 -838.332855263027 -0.000008648193 -838.332914728746 -0.000059465719 -838.332914896576 -0.000000167830 -838.332914908917 -0.000000012340 -838.332915041132 -0.000000132215 -838.332915052380 -0.000000011249 -838.332915052913 -0.000000000533 -838.332915052967 -0.000000000054 -838.332915052963 0.000000000004 -838.332915053 17 8.361515971572e+02 -3.409033568134e+03 1.017420453740e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.46568516e-01 9.12133363e-01 -6.22507163e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 15 8 8 8 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 -0.046002972 0.013002079 -0.055108805 -0.006819269 0.063414770 0.031882110 0.060457045 0.007421968 -0.038294638 0.000150368 -0.091282687 0.072366782 -0.002458323 0.008294216 -0.024080760 0.009423400 -0.000526561 -0.001358927 -0.001508391 0.011720981 0.000380937 -0.000984123 -0.011398437 -0.000349332 -0.004019409 0.009928744 0.001955402 -0.005049548 -0.009417134 0.001532989 -0.012392561 -0.000315441 0.004925933 0.005046656 -0.005140104 0.000890496 0.003646015 0.003947391 -0.000727669 0.004860905 0.004182214 -0.000967134 0.004447558 -0.004470547 -0.001062715 -0.002901124 0.005813950 0.001177600 -0.003085835 -0.005750989 0.000964749 -0.006413684 0.000059637 0.002359280 -0.002335773 0.003327499 0.005758312 0.005939063 -0.002811549 -0.002244610 0.091282687 0.022722640 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -838.369047646027 -838.369066608190 -0.000018962163 -838.369066222589 0.000000385601 -838.369066723764 -0.000000501175 -838.369066744334 -0.000000020570 -838.369066757868 -0.000000013535 -838.369066758191 -0.000000000323 -838.369066758228 -0.000000000037 -838.369066758227 0.000000000000 -838.369066758 9 8.349114516673e+02 -3.361629556189e+03 9.944474210449e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=44759904. IVT= 75710 IEndB= 75710 NGot= 939524096 MDV= 896049801 LenX= 896049801 LenY= 896030864 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 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 -76.498778 -18.796058 -18.793824 -18.746094 -9.937558 -9.932283 -9.914577 -9.914287 -9.914188 -9.914002 -9.913689 -6.469660 -4.686860 -4.686413 -4.683662 -0.971353 -0.935115 -0.877556 -0.789335 -0.726449 -0.682312 -0.656704 -0.580004 -0.555256 -0.533888 -0.493761 -0.466742 -0.438862 -0.422129 -0.417061 -0.397130 -0.381811 -0.379904 -0.369340 -0.345361 -0.331446 -0.318419 -0.311875 -0.307225 -0.295233 -0.277041 -0.245785 -0.241628 -0.232984 -0.226057 -0.059294 -0.045974 -0.029830 0.004418 0.028173 0.062880 0.071915 0.074509 0.089802 0.099469 0.120260 0.128542 0.132442 0.147383 0.153525 0.158572 0.177458 0.212974 0.225987 0.257167 0.259327 0.275685 0.282623 0.305320 0.316621 0.326108 0.341691 0.344882 0.360671 0.366953 0.383546 0.387203 0.394331 0.397106 0.419976 0.432654 0.447115 0.455593 0.470593 0.486305 0.500398 0.520365 0.587136 0.602042 0.608488 0.617994 0.626847 0.647174 0.661548 0.677867 0.706460 0.727239 0.750716 0.764172 0.773734 0.812544 0.840766 0.844481 0.884714 0.906566 0.909006 0.914098 0.964263 0.991018 1.018419 1.046400 1.091121 1.114800 1.155167 1.200618 1.255081 1.295002 1.401000 1.460716 1.482532 1.658986 4.622261 4.651553 4.694026 6.166800 22.305910 22.521141 22.544202 22.602481 22.645528 22.661881 22.766369 41.387679 41.448419 41.504739 166.517589 106.133051 29.118102 29.118229 29.119314 15.953810 15.956136 15.955179 15.955846 15.954880 15.956355 15.956162 15.606760 14.673480 14.671680 14.675164 2.548828 2.746856 2.854304 1.489514 1.544078 1.607617 1.724319 1.992358 1.431286 1.537491 1.888013 1.111669 1.559859 1.413165 1.424336 2.054208 1.228408 1.305806 1.385937 2.149110 1.362525 1.687860 1.746128 1.375401 2.227125 2.323984 1.935469 2.269497 1.218487 1.507941 2.065198 1.384525 2.405106 2.302000 2.167917 2.011327 1.719874 1.690989 1.411443 1.635495 1.278338 1.271433 1.247654 1.365935 1.324588 1.371235 1.467715 0.893920 1.087847 1.490942 1.175453 1.235314 1.409890 1.370125 1.755837 1.407535 1.631532 1.778054 1.860360 1.882656 1.851746 1.722364 1.624075 2.258618 1.949713 2.183387 2.438507 2.301506 2.170086 2.030754 2.026274 2.381622 2.061972 2.301869 3.003852 2.654931 2.358373 2.360969 2.154071 2.380765 2.819826 2.712438 2.553981 2.634866 2.683869 2.657401 3.047939 3.164286 2.534163 2.945287 3.009638 2.939195 2.993503 2.748327 3.052777 2.813238 2.708288 2.664213 2.588548 2.721595 2.900352 2.988703 4.340265 4.340217 3.419716 4.929015 11.476683 11.489713 11.510614 25.410431 57.407725 57.411060 57.406453 57.402305 57.385751 57.395421 57.381231 105.857501 105.852457 105.848469 431.344451 8.349114516673D+02 PT1644.400S 2017-06-11T12:52:50.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P O O O C C C C C C C H H H H H H H H H 1.304413 -0.686252 -0.685403 -0.609876 -0.949006 0.473705 -0.355994 -0.360992 -0.229557 -0.227138 -0.241122 0.294828 0.284898 0.246072 0.245465 0.231077 0.232653 0.233290 0.400350 0.398589 0.00000 -9.93228 -9.91458 -9.91429 -9.91419 -9.91400 -9.91369 -6.46966 -4.68686 -4.68641 -4.68366 -0.97135 -0.93511 -0.87756 -0.78934 -0.72645 -0.68231 -0.65670 -0.58000 -0.55526 -0.53389 -0.49376 -0.46674 -0.43886 -0.42213 -0.41706 -0.39713 -0.38181 -0.37990 -0.36934 -0.34536 -0.33145 -0.31842 -0.31188 -0.30723 -0.29523 -0.27704 -0.24578 -0.24163 -0.23298 -0.22606 -0.05929 -0.04597 -0.02983 0.00442 0.02817 0.06288 0.07191 0.07451 0.08980 0.09947 0.12026 0.12854 0.13244 0.14738 0.15353 0.15857 0.17746 0.21297 0.22599 0.25717 0.25933 0.27568 0.28262 0.30532 0.31662 0.32611 0.34169 0.34488 0.36067 0.36695 0.38355 0.38720 0.39433 0.39711 0.41998 0.43265 0.44712 0.45559 0.47059 0.48631 0.50040 0.52037 0.58714 0.60204 0.60849 0.61799 0.62685 0.64717 0.66155 0.67787 0.70646 0.72724 0.75072 0.76417 0.77373 0.81254 0.84077 0.84448 0.88471 0.90657 0.90901 0.91410 0.96426 0.99102 1.01842 1.04640 1.09112 1.11480 1.15517 1.20062 1.25508 1.29500 1.40100 1.46072 1.48253 1.65899 4.62226 4.65155 4.69403 6.16680 22.30591 22.52114 22.54420 22.60248 22.64553 22.66188 22.76637 41.38768 41.44842 41.50474 166.51759 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 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0.12026 0.12854 0.13244 0.14738 0.15353 0.15857 0.17746 0.21297 0.22599 0.25717 0.25933 0.27568 0.28262 0.30532 0.31662 0.32611 0.34169 0.34488 0.36067 0.36695 0.38355 0.38720 0.39433 0.39711 0.41998 0.43265 0.44712 0.45559 0.47059 0.48631 0.50040 0.52037 0.58714 0.60204 0.60849 0.61799 0.62685 0.64717 0.66155 0.67787 0.70646 0.72724 0.75072 0.76417 0.77373 0.81254 0.84077 0.84448 0.88471 0.90657 0.90901 0.91410 0.96426 0.99102 1.01842 1.04640 1.09112 1.11480 1.15517 1.20062 1.25508 1.29500 1.40100 1.46072 1.48253 1.65899 4.62226 4.65155 4.69403 6.16680 22.30591 22.52114 22.54420 22.60248 22.64553 22.66188 22.76637 41.38768 41.44842 41.50474 166.51759 0.39764 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.11319 -0.00011 0.00052 0.00033 0.01341 0.00051 0.00966 0.00144 0.00620 -0.00006 0.01054 0.01677 -0.00075 -0.00535 0.00076 -0.00050 -0.00924 0.00505 0.00165 -0.00867 0.00131 -0.00166 0.00245 0.00093 -0.00246 0.00008 -0.00114 -0.00028 0.00192 -0.00014 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0.93785 0.95490 1.30342 1.10105 1.02597 0.57755 0.47866 0.30189 1.13238 0.85951 0.93719 0.95587 0.98959 1.29833 1.14599 0.28988 0.56901 0.49801 1.13274 0.85905 0.96689 1.00019 1.18582 1.02683 1.09592 0.50797 0.40067 0.44406 1.17419 0.81416 0.70741 0.86696 0.86940 0.96586 0.88111 0.09881 0.35160 0.18054 1.17439 0.81405 0.75181 0.38646 0.85726 0.92552 0.80075 -0.10563 -0.21553 0.15008 1.17441 0.81406 0.75488 0.54775 0.90037 0.92765 0.77797 0.07182 0.16232 0.22965 1.17441 0.81406 0.75440 0.54948 0.90002 0.92872 0.77874 0.06954 0.15707 0.22065 1.17442 0.81415 0.75648 0.51771 0.89516 0.93367 0.77409 0.04624 0.09386 0.21534 1.17442 0.81415 0.75677 0.51875 0.89542 0.93369 0.77356 0.04683 0.09021 0.21593 1.17443 0.81417 0.75634 0.53418 0.91434 0.90961 0.77576 0.15767 -0.03109 0.22980 0.50325 0.19793 0.50229 0.19865 0.51493 0.24171 0.51464 0.24294 0.51568 0.25501 0.51553 0.25431 0.51557 0.25312 0.47011 0.13641 0.47030 0.13759 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 P O O O C C C C C C C H H H H H H H H H 1.242229 -0.673183 -0.675742 -0.620125 -0.910047 0.460851 -0.360872 -0.347101 -0.221126 -0.219718 -0.235210 0.298820 0.299062 0.243367 0.242422 0.229316 0.230157 0.231307 0.393481 0.392111 0.00000 -3.34885773e-01 4.73809134e-01 -7.61141201e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8512 1.2043 -0.1935 1.4874 -62.2490 -73.4762 -72.6860 2.4065 -1.3901 5.5970 7.2214 -4.0058 -3.2156 2.4065 -1.3901 5.5970 -25.0010 -0.7668 8.9687 -46.3252 2.1341 22.6607 -14.9019 10.6993 -7.9245 13.5060 -1779.1351 -463.4107 -276.3160 3.8820 -0.5728 12.7617 10.6525 33.8590 30.1048 -471.2722 -456.4351 -129.2941 32.1886 -18.8518 28.2093 0 -838.3690668 5.837E-9 1.857E-5 5.368919,-2.978213,-2.3907061,1.7891767,-1.0335047,4.1612635 C01 [X(C7H9O3P1)] -0.3348858 0.4738091 -0.0761141 @ 0.000025928 0.000081269 -0.000040643 0.000004675 -0.000053150 -0.000022319 -0.000027850 0.000007773 0.000031215 0.000001134 -0.000047332 0.000047987 -0.000015554 -0.000007050 -0.000019990 0.000005338 0.000007408 -0.000001823 0.000003652 -0.000006861 -0.000012377 -0.000005059 -0.000001012 0.000009048 -0.000005116 -0.000001481 0.000009225 0.000008393 -0.000000413 -0.000000577 -0.000001255 0.000004809 -0.000006042 -0.000004677 0.000009947 -0.000004273 0.000009117 0.000008557 0.000013837 -0.000001151 0.000001902 0.000003801 -0.000001764 0.000001037 -0.000004909 0.000001870 -0.000000513 0.000003673 -0.000001402 0.000000799 -0.000004633 0.000000339 -0.000000778 -0.000000950 0.000004396 -0.000005162 0.000006960 -0.000001015 0.000000253 -0.000007210 163.04686099999998 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,3,4,1/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.4/rA:20P4OOO1CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s9s10;s5;s5;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000081312 EM64L-G09RevD.01 11-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 54 C1[X(C7H9O3P)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 163.04686099999998 0 1 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,3,4,1/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.4/rA:20P4OOO1CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s9s10;s5;s5;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31764.inp" -scrdir="/scratch/" chk=000081312-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 000081312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 31 16 16 16 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 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 (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| 0.000102 0.000023 0.055719 0.016507 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.450238e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 693.9016352973 136 312 136 45 45 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 20 20 20 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 163.04686099999998 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,3,4,1/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.4/rA:20P4OOO1CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s9s10;s5;s5;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 0.000000 1.741425 0.000000 1.732170 2.724894 0.000000 1.594599 2.782405 2.822339 0.000000 1.871744 2.833287 2.727701 3.013625 0.000000 2.823598 3.328114 4.117208 3.550991 1.514052 0.000000 3.675337 3.501578 4.924157 4.561331 2.544386 1.418034 0.000000 3.581961 4.349641 4.983643 3.727590 2.545408 1.418249 2.446319 0.000000 4.882527 4.611346 6.267499 5.500935 3.843635 2.456250 1.412529 2.824767 0.000000 4.811480 5.282815 6.313566 4.830484 3.844126 2.456252 2.824817 1.412258 2.446368 0.000000 5.357757 5.397476 6.866251 5.618715 4.354207 2.840157 2.449889 2.449610 1.414462 1.414307 0.000000 2.408629 3.757280 2.885698 3.237863 1.103022 2.187134 3.414886 2.737859 4.599071 4.121545 4.883576 0.000000 2.409175 2.926020 2.742586 3.842811 1.102053 2.187446 2.702329 3.443149 4.097932 4.620216 4.883741 1.787643 0.000000 3.743060 3.227663 4.737025 4.903454 2.746296 2.178041 1.096013 3.438891 2.179025 3.920775 3.443142 3.727871 2.480871 0.000000 3.581168 4.717776 4.849210 3.432603 2.751299 2.180469 3.440358 1.096269 3.920977 2.176922 3.441780 2.553505 3.776625 4.345097 0.000000 5.690403 5.142273 7.010314 6.394211 4.718814 3.446637 2.175832 3.920408 1.095646 3.440469 2.180302 5.543036 4.793622 2.506422 5.016614 0.000000 5.580410 6.183014 7.082426 5.343519 4.719256 3.446416 3.920327 2.175274 3.440457 1.095524 2.180194 4.829637 5.574189 5.016266 2.502686 4.347868 0.000000 6.405265 6.358250 7.944472 6.573711 5.449878 3.935827 3.443012 3.442620 2.181225 2.180957 1.095674 5.959279 5.959535 4.348750 4.346670 2.513506 2.513301 0.000000 2.316598 0.991248 3.450286 2.807165 3.590179 3.834048 3.948916 4.651856 4.841737 5.428533 5.515841 4.484397 3.839885 3.796844 5.016275 5.330402 6.252749 6.389471 0.000000 2.331967 3.131942 0.990438 3.011437 3.659444 4.983999 5.780878 5.767443 7.089487 7.077538 7.659096 3.782487 3.719173 5.583794 5.561795 7.817288 7.796760 8.719816 3.667346 0.000000 C7H9O3P 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 0 163.04686099999998 AuxInfo=1/0/N:11,9,10,7,8,5,6,2,3,4,1/E:(2,3)(4,5)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,10.1,11.4/rA:20P4OOO1CC3C3C3C3C3C3HHHHHHHHH/rB:s1;s1;s1;s1;s5;s6;s6;s7;s8;s9s10;s5;s5;s7;s8;s9;s10;s11;s2;s3;/rC:;;;;;;;;;;;;;;;;;;;; 2.0693126 0.5375986 0.5010565 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= 3916 NPrTT= 19563 LenC2= 3663 LenP2D= 12504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 136 RedAO= T EigKep= 1.16D-03 NBF= 136 NBsUse= 136 1.00D-06 EigRej= -1.00D+00 NBFU= 136 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= 133 133 133 133 133 MxSgAt= 20 MxSgA2= 20. 1 Closed 1 0 1 -837.923305929279 -837.701671504728 0.221634424551 -837.994630604922 -0.292959100194 -837.374137832376 0.620492772546 -838.353097235351 -0.978959402975 -838.367322735442 -0.014225500091 -838.368799111880 -0.001476376438 -838.369024294189 -0.000225182309 -838.369050978684 -0.000026684495 -838.369052183841 -0.000001205158 -838.369071204192 -0.000019020350 -838.369071456794 -0.000000252602 -838.369071401805 0.000000054989 -838.369071605984 -0.000000204179 -838.369071639982 -0.000000033997 -838.369071640683 -0.000000000702 -838.369071640766 -0.000000000083 -838.369071640777 -0.000000000011 -838.369071641 18 8.349114385495e+02 -3.361629577917e+03 9.944474324291e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=44760128. IVT= 75934 IEndB= 75934 NGot= 939524096 MDV= 896049577 LenX= 896049577 LenY= 896030640 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= 9316 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= 20. Will process 21 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111 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= 939523756 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=44690253. 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= 9316 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 60 vectors produced by pass 0 Test12= 6.50D-15 1.59D-09 XBig12= 2.18D+02 9.39D+00. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 6.50D-15 1.59D-09 XBig12= 5.97D+01 1.72D+00. 60 vectors produced by pass 2 Test12= 6.50D-15 1.59D-09 XBig12= 2.96D-01 6.53D-02. 60 vectors produced by pass 3 Test12= 6.50D-15 1.59D-09 XBig12= 6.65D-05 9.06D-04. 43 vectors produced by pass 4 Test12= 6.50D-15 1.59D-09 XBig12= 1.35D-08 1.10D-05. 6 vectors produced by pass 5 Test12= 6.50D-15 1.59D-09 XBig12= 1.02D-12 1.29D-07. 2 vectors produced by pass 6 Test12= 6.50D-15 1.59D-09 XBig12= 3.61D-16 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 291 with 63 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 103.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 133.269 1.115 103.673 14.321 -1.958 72.327 220.434 1.520 232.190 41.490 -15.473 131.660 (Enter /mnt/data/applications/G09/g09/l716.exe) PT604S 2017-06-11T12:55:34.000+02:00 -76.49878 -18.79606 -18.79382 -18.74610 -9.93756 -9.93228 -9.91458 -9.91429 -9.91419 -9.91400 -9.91369 -6.46966 -4.68686 -4.68641 -4.68366 -0.97135 -0.93511 -0.87756 -0.78933 -0.72645 -0.68231 -0.65670 -0.58000 -0.55526 -0.53389 -0.49376 -0.46674 -0.43886 -0.42213 -0.41706 -0.39713 -0.38181 -0.37990 -0.36934 -0.34536 -0.33145 -0.31842 -0.31188 -0.30722 -0.29523 -0.27704 -0.24579 -0.24163 -0.23298 -0.22606 -0.05929 -0.04597 -0.02983 0.00441 0.02817 0.06288 0.07191 0.07451 0.08980 0.09947 0.12026 0.12854 0.13244 0.14738 0.15353 0.15857 0.17746 0.21298 0.22598 0.25717 0.25933 0.27569 0.28262 0.30531 0.31661 0.32612 0.34169 0.34488 0.36067 0.36695 0.38354 0.38721 0.39433 0.39710 0.41997 0.43265 0.44711 0.45560 0.47059 0.48630 0.50040 0.52036 0.58713 0.60204 0.60849 0.61799 0.62685 0.64717 0.66155 0.67786 0.70646 0.72724 0.75071 0.76417 0.77373 0.81254 0.84077 0.84448 0.88471 0.90656 0.90901 0.91410 0.96426 0.99101 1.01843 1.04640 1.09112 1.11480 1.15517 1.20062 1.25508 1.29500 1.40100 1.46072 1.48253 1.65898 4.62226 4.65155 4.69403 6.16680 22.30591 22.52114 22.54420 22.60248 22.64553 22.66188 22.76637 41.38768 41.44842 41.50474 166.51759 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 P O O O C C C C C C C H H H H H H H H H 1.242181 -0.673174 -0.675739 -0.620099 -0.910047 0.460841 -0.360861 -0.347096 -0.221125 -0.219722 -0.235218 0.298825 0.299066 0.243362 0.242430 0.229311 0.230162 0.231310 0.393480 0.392112 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 P O O O C C C C C C C 1.242181 -0.279694 -0.283628 -0.620099 -0.312155 0.460841 -0.117499 -0.104666 0.008186 0.010440 -0.003907 0.00000 -3.38731347e-01 -4.72372016e-01 6.74182307e-02 1.33268623e+02 1.11502745e+00 1.03673400e+02 1.43206747e+01 -1.95795526e+00 7.23272464e+01 -9.0184 -5.0629 -0.0017 0.0011 0.0014 10.2662 24.5098 35.6369 68.3852 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 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 23.7237 34.6886 68.3694 104.6648 182.0654 223.9804 235.5381 294.6166 307.0602 334.7600 347.7085 365.4425 401.3521 473.0945 567.7576 616.8360 628.3950 700.4614 706.6385 716.4985 778.0425 810.4147 849.9509 881.0466 924.4349 976.4425 980.1836 990.1673 998.1637 1000.5425 1027.5512 1062.6740 1087.8687 1160.7023 1175.1279 1191.6684 1215.7393 1264.5419 1329.4445 1385.3816 1420.9841 1442.7315 1485.1136 1595.4063 1614.9300 3038.1905 3110.0627 3126.0614 3130.5307 3141.6163 3152.2277 3167.3255 3591.7715 3599.6846 4.5690 4.4222 5.1221 2.8463 5.6884 4.0455 2.8843 5.6627 1.2100 1.9061 3.1187 4.3839 2.7930 3.8522 5.5452 6.3045 5.6828 1.7684 5.6089 6.1366 2.0324 4.3636 1.2554 1.7726 1.4374 1.4039 1.8061 5.7639 1.3396 1.2224 2.2049 1.9629 1.7654 1.1699 1.0522 1.1213 2.3289 1.4129 1.2651 8.5238 1.1063 2.1849 2.3308 6.1041 6.1098 1.0592 1.1042 1.0849 1.0881 1.0926 1.0968 1.1018 1.0661 1.0663 0.0015 0.0031 0.0141 0.0184 0.1111 0.1196 0.0943 0.2896 0.0672 0.1259 0.2222 0.3449 0.2651 0.5080 1.0532 1.4133 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