Gaussian 09 GINC-KIMIK2032 CBGUSER 000199386 EM64L-G09RevD.01 2-Nov-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 617.8237710000004 0 1 AuxInfo=1/0/N:10,11,12,13,17,20,19,15,18,16,14,3,2,1,9,7,8,6,5,4/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:31IIIP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s4;s7;s7s10;s8;s8s12;s6s9;s14;s1s15;s15;s2s16;s3s17;s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s9;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16109.inp" -scrdir="/scratch/" chk=000199386.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000199386 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 31 127 127 127 31 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 1 0 0 2 2 2 0 0 0 0 0 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 4 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 17 17 18 19 20 16 18 19 5 7 8 9 14 10 11 12 13 14 29 11 21 22 23 24 13 25 26 27 28 15 16 17 18 19 30 20 20 31 2.1111 2.1058 2.1042 1.4823 1.7639 1.7474 1.784 1.2155 1.4961 1.4957 1.4937 1.4927 1.3951 1.0369 1.5134 1.0966 1.0971 1.096 1.0966 1.5152 1.0955 1.1018 1.0968 1.0956 1.5091 1.398 1.4026 1.3917 1.394 1.0969 1.4001 1.3943 1.0973 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 5 7 7 8 4 4 4 4 4 4 14 7 7 11 11 21 7 7 10 10 23 8 8 13 13 25 8 8 12 12 27 6 6 9 14 14 16 1 1 15 15 15 19 2 2 16 3 3 17 18 18 19 4 4 4 4 4 4 7 7 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 9 8 9 9 10 11 12 13 14 29 29 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 9 15 15 16 17 17 15 18 18 19 30 30 16 20 20 17 20 20 19 31 31 115.5679 115.1964 113.3133 104.16 97.1631 109.681 117.9129 120.3645 121.5195 124.9055 122.2817 118.3329 119.1936 114.6497 121.8426 120.2946 121.1224 110.7609 122.0311 114.4268 121.0327 120.2145 110.8846 114.8657 121.6484 120.6867 119.955 111.333 122.2258 114.4993 120.0988 120.3955 111.2868 122.2601 123.0786 114.6339 122.5738 117.0866 120.3038 118.6161 121.6021 119.7817 119.0557 119.8396 121.1036 123.2705 116.1493 120.5802 119.4326 119.3309 121.2365 119.0418 120.3904 120.5678 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 5 5 8 8 9 9 5 5 7 7 9 9 5 5 7 7 8 8 4 4 4 4 4 4 4 4 4 4 29 29 21 21 22 22 25 25 26 26 6 6 9 9 14 14 17 17 14 14 16 16 1 1 15 15 15 15 30 30 2 2 16 16 3 3 17 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 11 10 11 10 11 12 13 12 13 12 13 14 29 14 29 14 29 21 22 23 24 25 26 27 28 6 15 6 15 23 24 23 24 27 28 27 28 16 17 16 17 1 18 1 18 19 30 19 30 2 20 2 20 3 20 3 20 19 31 19 31 18 31 18 31 -23.1064 -93.8415 104.2977 33.5626 -143.2586 146.0063 -57.1977 -131.7713 175.1687 100.5951 72.0587 -2.5149 64.8958 -110.0263 -173.2469 11.8309 -65.3803 119.6976 136.9748 -1.1067 -2.6711 -140.9156 132.3794 -6.7918 1.5096 -137.8551 12.6853 -165.4659 -172.4348 9.4141 -146.0561 0.2284 0.2788 146.5633 -145.4504 0.2906 0.6738 146.4148 89.1333 -88.6942 -92.7326 89.4399 2.269 -177.8609 -179.9713 -0.1012 178.0635 -1.5614 0.184 -179.4409 -0.0011 179.9057 -179.8672 0.0396 179.7527 -0.209 -0.6273 179.411 179.8513 -0.219 -0.0619 179.8678 -179.8133 0.2571 0.1484 -179.7812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 163 186 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 31 31 31 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= 10296 NPrTT= 50177 LenC2= 9296 LenP2D= 29132. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 6.36D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00139 0.00386 0.00907 0.01199 0.01429 0.01669 0.01890 0.02009 0.02119 0.02140 0.02150 0.02152 0.02163 0.02218 0.02246 0.02332 0.02375 0.03433 0.03461 0.03552 0.03737 0.03969 0.04145 0.04409 0.04580 0.04893 0.07753 0.09038 0.09183 0.10790 0.12134 0.12142 0.12262 0.13427 0.13801 0.13848 0.14169 0.14833 0.15484 0.15976 0.16004 0.16039 0.16234 0.17453 0.17659 0.17863 0.19820 0.22582 0.23646 0.23730 0.24604 0.24951 0.25001 0.25541 0.25575 0.25894 0.26588 0.27231 0.27703 0.29318 0.29702 0.29888 0.30196 0.30970 0.32221 0.33030 0.33610 0.33990 0.34020 0.34037 0.34049 0.34067 0.34096 0.34156 0.34169 0.34260 0.37740 0.41867 0.42896 0.43861 0.45468 0.45600 0.46451 0.48432 0.51533 0.55990 0.98137 RFO step: Lambda=-4.60886985D-08. 1 2 0.00140182 0.00000082 0.00000050 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 4.05361 4.06030 4.05671 3.01716 3.38535 3.32883 3.41018 2.39046 2.88387 2.86461 2.85386 2.85158 2.61956 1.93842 2.86169 2.06663 2.07292 2.07114 2.06703 2.87596 2.06681 2.07051 2.07218 2.06764 2.86765 2.69006 2.68048 2.68207 2.66039 2.06715 2.67880 2.66181 2.06261 2.04585 2.00271 2.00916 1.79100 1.62947 1.94334 2.03337 2.05849 2.13972 2.19679 2.15023 2.02187 2.11107 1.98714 2.04042 2.09463 2.05181 2.03022 2.05828 1.98352 2.05751 2.09673 2.01361 1.98700 2.05062 2.09818 2.03568 2.03470 2.06785 1.98858 2.04028 2.10222 2.01862 2.13315 2.15006 1.99947 2.15082 2.02962 2.10107 2.08943 2.11893 2.07415 2.09068 2.08033 2.11171 2.15804 2.01724 2.10791 2.09451 2.08231 2.10636 2.08607 2.09129 2.10583 0.06307 -1.12497 2.27425 1.08621 -2.04099 3.05415 -0.98677 -2.29655 3.05781 1.74802 1.33443 0.02464 1.10898 -2.02661 -3.04062 0.10698 -1.20899 1.93860 2.43608 -0.01062 -0.03449 -2.47102 2.30006 -0.16780 0.07965 -2.38549 0.18315 -2.92534 -2.96474 0.20995 -2.62136 -0.00001 0.02347 2.64481 -2.60960 -0.00072 0.01918 2.62806 0.98255 -2.09703 -2.19251 1.01110 0.11417 -3.06635 -3.09188 0.01079 3.06506 -0.04415 -0.01640 -3.12561 -0.03694 3.10447 -3.13893 0.00248 -3.13294 0.00869 -0.02432 3.11730 3.13131 -0.00794 -0.01011 3.13383 -3.13708 0.00215 0.00448 -3.13947 0.00000 0.00000 0.00000 -0.00003 0.00003 -0.00001 0.00000 -0.00004 0.00002 0.00002 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0.00012 0.00014 0.00004 0.00025 0.00002 0.00022 0.00003 0.00024 -0.00009 -0.00013 0.00015 0.00016 -0.00008 -0.00007 -0.00004 -0.00005 0.00002 0.00009 -0.00019 -0.00013 -0.00006 0.00001 -0.00008 -0.00002 -0.00004 -0.00002 -0.00002 0.00000 0.00134 0.00144 0.00127 0.00137 0.00008 0.00009 -0.00003 -0.00002 -0.00014 -0.00019 -0.00003 -0.00009 0.00009 0.00007 0.00008 0.00005 0.00015 0.00005 0.00020 0.00010 -0.00007 -0.00006 -0.00004 -0.00004 -0.00011 -0.00011 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00006 0.00015 -0.00006 0.00006 -0.00002 0.00015 0.00012 0.00001 0.00001 -0.00003 0.00000 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00005 -0.00003 0.00001 0.00005 -0.00003 0.00001 -0.00001 -0.00001 0.00000 -0.00008 -0.00001 0.00008 0.00006 -0.00003 -0.00002 -0.00027 -0.00027 0.00016 -0.00010 0.00012 -0.00004 -0.00007 -0.00007 -0.00005 -0.00004 0.00009 0.00002 0.00001 -0.00005 -0.00002 -0.00005 0.00005 -0.00010 -0.00001 -0.00002 0.00004 0.00005 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0.00000 0.00004 -0.00003 0.00001 -0.00001 0.00000 0.00000 -0.00010 -0.00001 0.00000 0.00003 0.00002 0.00006 -0.00015 -0.00018 0.00012 -0.00008 0.00010 -0.00003 -0.00007 -0.00007 -0.00003 -0.00001 0.00004 0.00003 -0.00002 -0.00005 -0.00005 -0.00001 0.00007 -0.00011 -0.00002 0.00001 0.00000 0.00006 0.00003 0.00000 0.00006 -0.00005 -0.00002 0.00003 0.00000 -0.00003 0.00000 0.00001 0.00000 -0.00011 0.00010 0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00007 0.00004 0.00003 -0.00003 0.00002 0.00001 0.00027 0.00042 0.00022 0.00037 0.00030 0.00045 -0.00100 -0.00104 -0.00089 -0.00093 -0.00095 -0.00098 -0.00012 0.00024 -0.00023 0.00013 -0.00017 0.00019 0.00014 0.00023 -0.00006 -0.00009 0.00007 0.00015 0.00012 0.00012 -0.00017 -0.00018 -0.00054 -0.00055 -0.00007 -0.00003 0.00005 0.00010 -0.00014 -0.00018 0.00003 0.00000 0.00198 0.00186 0.00199 0.00187 -0.00047 -0.00041 -0.00035 -0.00029 0.00019 0.00025 0.00008 0.00014 0.00043 0.00031 0.00038 0.00026 0.00024 0.00016 0.00018 0.00010 -0.00013 -0.00015 -0.00002 -0.00004 -0.00027 -0.00025 -0.00019 -0.00017 4.05361 4.06029 4.05670 3.01709 3.38541 3.32877 3.41029 2.39043 2.88396 2.86469 2.85388 2.85160 2.61951 1.93842 2.86170 2.06663 2.07292 2.07114 2.06702 2.87598 2.06680 2.07050 2.07217 2.06764 2.86769 2.69000 2.68048 2.68211 2.66036 2.06716 2.67879 2.66181 2.06261 2.04575 2.00270 2.00916 1.79104 1.62949 1.94341 2.03323 2.05830 2.13984 2.19671 2.15033 2.02184 2.11100 1.98707 2.04039 2.09462 2.05185 2.03024 2.05826 1.98347 2.05746 2.09672 2.01368 1.98689 2.05060 2.09819 2.03568 2.03476 2.06787 1.98859 2.04034 2.10217 2.01860 2.13318 2.15006 1.99944 2.15082 2.02963 2.10107 2.08932 2.11903 2.07416 2.09068 2.08035 2.11169 2.15804 2.01724 2.10790 2.09445 2.08235 2.10639 2.08604 2.09130 2.10584 0.06334 -1.12455 2.27447 1.08658 -2.04070 3.05460 -0.98777 -2.29759 3.05692 1.74710 1.33348 0.02366 1.10886 -2.02638 -3.04084 0.10711 -1.20916 1.93879 2.43622 -0.01039 -0.03455 -2.47111 2.30013 -0.16765 0.07977 -2.38537 0.18298 -2.92552 -2.96529 0.20940 -2.62143 -0.00004 0.02352 2.64491 -2.60974 -0.00089 0.01922 2.62806 0.98453 -2.09517 -2.19052 1.01297 0.11370 -3.06675 -3.09223 0.01050 3.06525 -0.04390 -0.01632 -3.12547 -0.03650 3.10478 -3.13855 0.00273 -3.13270 0.00885 -0.02414 3.11740 3.13118 -0.00809 -0.01012 3.13379 -3.13735 0.00190 0.00429 -3.13964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000010 0.007883 0.001402 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.311120e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 2 3 4 4 4 4 6 7 7 8 8 9 9 10 10 10 11 11 12 12 12 13 13 14 15 15 16 17 17 18 19 20 16 18 19 5 7 8 9 14 10 11 12 13 14 29 11 21 22 23 24 13 25 26 27 28 15 16 17 18 19 30 20 20 31 2.1451 2.1486 2.1467 1.5966 1.7914 1.7615 1.8046 1.265 1.5261 1.5159 1.5102 1.509 1.3862 1.0258 1.5143 1.0936 1.0969 1.096 1.0938 1.5219 1.0937 1.0957 1.0966 1.0941 1.5175 1.4235 1.4184 1.4193 1.4078 1.0939 1.4176 1.4086 1.0915 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 5 5 5 7 7 8 4 4 4 4 4 4 14 7 7 11 11 21 7 7 10 10 23 8 8 13 13 25 8 8 12 12 27 6 6 9 14 14 16 1 1 15 15 15 19 2 2 16 3 3 17 18 18 19 4 4 4 4 4 4 7 7 8 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 7 8 9 8 9 9 10 11 12 13 14 29 29 21 22 21 22 22 23 24 23 24 24 25 26 25 26 26 27 28 27 28 28 9 15 15 16 17 17 15 18 18 19 30 30 16 20 20 17 20 20 19 31 31 117.2183 114.7467 115.1164 102.617 93.3618 111.3453 116.5038 117.9426 122.5967 125.8667 123.199 115.8448 120.9553 113.8549 116.9076 120.0136 117.5601 116.3228 117.9305 113.6472 117.8866 120.1335 115.3714 113.8466 117.4918 120.2166 116.6358 116.5795 118.4789 113.9374 116.8994 120.4482 115.6586 122.2205 123.1892 114.5614 123.2331 116.2885 120.3826 119.7155 121.4057 118.8402 119.7873 119.1943 120.9918 123.6463 115.5795 120.7742 120.0066 119.3075 120.6858 119.5229 119.8218 120.6552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 5 5 8 8 9 9 5 5 7 7 9 9 5 5 7 7 8 8 4 4 4 4 4 4 4 4 4 4 29 29 21 21 22 22 25 25 26 26 6 6 9 9 14 14 17 17 14 14 16 16 1 1 15 15 15 15 30 30 2 2 16 16 3 3 17 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 11 11 12 12 13 13 14 14 14 14 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 11 10 11 10 11 12 13 12 13 12 13 14 29 14 29 14 29 21 22 23 24 25 26 27 28 6 15 6 15 23 24 23 24 27 28 27 28 16 17 16 17 1 18 1 18 19 30 19 30 2 20 2 20 3 20 3 20 19 31 19 31 18 31 18 3.6134 -64.4562 130.305 62.2354 -116.9403 174.9901 -56.5376 -131.5829 175.1996 100.1543 76.4571 1.4119 63.5397 -116.1164 -174.2144 6.1295 -69.2701 111.0738 139.577 -0.6087 -1.976 -141.5788 131.7839 -9.6142 4.5634 -136.6782 10.4937 -167.6096 -169.8672 12.0295 -150.1928 -0.0008 1.3446 151.5366 -149.5188 -0.041 1.0992 150.5769 56.296 -120.1508 -125.6215 57.9318 6.5412 -175.6887 -177.1519 0.6182 175.615 -2.5297 -0.9399 -179.0845 -2.1165 177.8728 -179.8474 0.1419 -179.5042 0.4977 -1.3936 178.6082 179.4111 -0.4548 -0.5791 179.5551 -179.7415 0.1232 0.2567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617.8237710000004 AuxInfo=1/0/N:10,11,12,13,17,20,19,15,18,16,14,3,2,1,9,7,8,6,5,4/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:31IIIP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s4;s7;s7s10;s8;s8s12;s6s9;s14;s1s15;s15;s2s16;s3s17;s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s9;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.653421 0.000000 6.999880 5.986381 0.000000 5.173103 8.053055 7.520835 0.000000 6.311917 8.934183 7.397674 1.482283 0.000000 3.729214 6.294619 6.132428 3.047440 3.435856 0.000000 5.756113 8.495288 8.236150 1.763907 2.750520 4.589725 0.000000 5.107066 8.471880 8.814749 1.747417 2.730571 3.308900 2.769995 0.000000 3.780982 6.318703 6.128562 1.784023 2.733681 2.287832 2.660619 2.887214 0.000000 7.249364 9.883113 9.067479 2.796492 3.149382 5.802384 1.496083 3.753264 3.981203 0.000000 6.687573 9.651712 9.731675 2.831193 3.697054 5.717534 1.495674 3.095082 4.013406 1.513432 0.000000 5.153992 8.541190 8.972881 2.830826 3.398716 2.954341 4.200822 1.493677 3.593984 5.159293 4.571086 0.000000 4.134453 7.703744 8.967422 2.875175 3.991827 3.174390 3.793821 1.492672 3.235259 4.999336 4.123089 1.515240 0.000000 3.274237 5.642283 5.509944 2.790642 3.404375 1.215524 4.013911 3.492997 1.395121 5.302536 5.301620 3.629473 3.458999 0.000000 3.039487 4.399014 4.361427 4.126059 4.679092 2.399415 5.051225 4.942413 2.445167 6.333630 6.421720 5.079729 4.755012 1.509095 0.000000 2.111139 3.096280 4.889182 5.077777 5.867653 3.308439 5.800297 5.629979 3.350056 7.185944 7.064511 5.733176 5.114324 2.550208 1.398025 0.000000 4.370816 4.900536 3.041939 4.783490 4.972691 3.231313 5.688897 5.885830 3.253524 6.776169 7.149944 6.039821 5.933362 2.484380 1.402578 2.429098 0.000000 3.077822 2.105837 4.358108 6.350510 7.052228 4.556581 6.967029 7.007342 4.583424 8.299290 8.268481 7.108972 6.497500 3.816613 2.413323 1.391711 2.797006 0.000000 4.895783 4.324063 2.104157 6.118519 6.332665 4.499804 6.873821 7.212164 4.511483 7.948935 8.339903 7.356202 7.154008 3.770598 2.410296 2.785031 1.393987 2.408217 0.000000 4.396182 2.998922 3.040673 6.806858 7.263032 5.054322 7.451640 7.711595 5.070330 8.651992 8.854969 7.833710 7.411188 4.305957 2.798401 2.424806 2.429604 1.400084 1.394271 0.000000 7.735419 10.084671 9.107136 3.663081 3.968035 6.543420 2.193016 4.764888 4.535217 1.096610 2.273199 6.184988 5.927014 5.893015 6.733553 7.545424 7.059744 8.540513 8.116778 8.809583 0.000000 7.883573 10.543985 9.246953 2.967653 2.808247 5.929090 2.274593 3.916025 4.395155 1.097091 2.282646 5.166013 5.322144 5.591481 6.713038 7.706671 7.040505 8.839904 8.269686 9.102607 1.805290 0.000000 6.965142 10.165747 10.363327 3.027756 3.802717 5.787232 2.275366 2.734126 4.449403 2.280811 1.096046 4.088125 3.792031 5.593747 6.861420 7.511465 7.662966 8.792802 8.920808 9.441093 3.190554 2.645529 0.000000 6.800184 9.685310 10.221622 3.707090 4.714180 6.410541 2.190007 3.859558 4.581090 2.272320 1.096613 5.323602 4.613375 5.888746 6.873147 7.340794 7.668021 8.484978 8.766007 9.148318 2.618474 3.192914 1.805777 0.000000 6.115824 9.552652 9.970676 3.664329 4.033927 3.949184 4.910959 2.192548 4.648537 5.669272 5.014105 1.095485 2.278224 4.705154 6.154007 6.796856 7.080362 8.167382 8.402947 8.896372 6.743426 5.555666 4.319441 5.775790 0.000000 5.057458 8.194139 8.243590 3.039092 3.313541 2.223774 4.663951 2.274207 3.489974 5.647776 5.295816 1.101781 2.275317 3.164263 4.563031 5.326296 5.402358 6.649583 6.709895 7.261666 6.628112 5.577732 4.941293 6.103482 1.814438 0.000000 3.042988 6.613901 8.244222 3.118814 4.314409 2.704457 4.025358 2.275343 2.832034 5.401183 4.622753 2.272859 1.096823 2.826463 3.923330 4.105591 5.205682 5.472657 6.331860 6.460486 6.216223 5.832541 4.517995 5.011633 3.185575 2.615460 0.000000 4.582841 8.228633 9.964642 3.721625 4.884676 4.237100 4.294589 2.187405 4.166461 5.410924 4.282600 2.275129 1.095603 4.478514 5.688491 5.880993 6.924722 7.233169 8.097095 8.247518 6.325017 5.801748 3.816265 4.590099 2.628658 3.189090 1.809939 0.000000 3.808796 6.000188 5.963712 2.452302 3.425253 3.197111 2.645677 3.637884 1.036907 3.948382 4.041527 4.518345 3.940746 2.105408 2.579056 3.276576 3.292417 4.352151 4.360801 4.817016 4.271651 4.548138 4.691804 4.416332 5.560324 4.501921 3.452359 4.737092 0.000000 5.204828 5.997283 3.125069 4.499911 4.374157 3.253639 5.500281 5.756681 3.275598 6.415093 6.969497 5.924975 6.050334 2.664700 2.168284 3.420752 1.096906 3.893856 2.173983 3.427043 6.711884 6.526555 7.457701 7.605695 6.909809 5.237882 5.490710 7.097573 3.452122 0.000000 5.249139 3.033790 3.112859 7.880711 8.314510 6.129928 8.460556 8.802539 6.141924 9.631700 9.862737 8.920879 8.477579 5.403030 3.895654 3.419369 3.423724 2.172220 2.168873 1.097253 9.723949 10.097793 10.483773 10.113086 9.979878 8.337425 7.506004 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.03763 0.96948 0.96430 0.83829 1.03322 0.66327 0.48172 0.78869 0.00651 0.01813 0.02379 1.03781 0.96935 0.96288 0.87808 0.99120 0.66369 0.53282 0.73217 0.01259 0.01316 0.02001 1.03619 0.96449 0.97709 0.83022 1.03143 0.68221 0.46492 0.79179 0.02581 0.01470 0.02384 0.74220 1.22738 0.95313 1.02809 1.02582 0.22241 1.82845 1.83313 1.83239 0.16625 0.16484 0.16485 0.54901 0.59810 0.59431 0.34906 0.18720 0.20070 1.13252 0.85913 0.95606 1.00339 1.18529 1.09202 1.11988 0.44763 0.38469 0.38983 1.13244 0.85921 0.97187 0.85088 1.27296 1.04423 1.09507 0.37360 0.33930 0.23943 1.15974 0.83039 0.85446 0.90038 1.00207 0.94127 0.99646 0.28181 0.21579 0.28844 1.15969 0.83044 0.85021 0.90411 1.10571 0.88105 0.96736 0.40454 0.09506 0.22485 1.15929 0.83101 0.81445 0.83107 0.97117 1.11947 0.99507 0.29285 0.45150 0.26637 1.17430 0.81433 0.75195 0.59248 0.83136 0.84865 0.96119 0.11131 0.06784 0.23888 1.17430 0.81434 0.75292 0.59111 0.80331 0.88910 0.94786 0.09882 0.10384 0.21244 1.17431 0.81430 0.75374 0.60467 0.98167 0.82102 0.83417 0.21451 0.11890 0.07104 1.17430 0.81430 0.75375 0.60000 0.96908 0.78542 0.88876 0.20645 0.07283 0.10800 1.17446 0.81386 0.78832 0.26905 0.91104 0.76544 0.84000 0.06987 0.14254 0.08598 1.17431 0.81380 0.75863 0.37072 0.90626 0.89432 0.82194 0.00293 -0.23646 0.08179 1.17442 0.81382 0.73253 0.76951 0.89199 0.83494 0.84241 0.06646 0.11544 0.24156 1.17436 0.81395 0.75532 0.53654 0.90979 0.90930 0.80983 0.00716 0.15333 0.20519 1.17446 0.81391 0.74352 0.66910 0.89752 0.84504 0.81830 -0.01754 0.09354 0.22555 1.17448 0.81398 0.74698 0.65752 0.90675 0.82827 0.82197 0.06404 0.08486 0.23721 1.17438 0.81400 0.75902 0.49439 0.95552 0.86784 0.80153 0.23814 -0.10759 0.11844 0.51405 0.24658 0.50753 0.22001 0.50784 0.22223 0.51428 0.24840 0.51479 0.25040 0.50123 0.20228 0.50942 0.23710 0.51433 0.24718 0.47443 0.14835 0.50838 0.20779 0.50866 0.20712 0.1339 1.3817 -3.6836 3.9365 -153.7849 -162.8997 -170.6903 7.2801 -7.8073 2.6926 8.6734 -0.4414 -8.2320 7.2801 -7.8073 2.6926 327.8130 -47.6323 -0.8806 104.0013 -8.7679 -29.9988 125.6169 -20.4883 -19.8631 39.8215 -10330.8382 -3721.5012 -1469.7859 395.0920 197.6847 418.6825 321.1835 244.6475 392.5292 -2262.4650 -1985.1504 -864.9801 125.1783 26.8062 136.2869 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617.8237710000004 AuxInfo=1/0/N:10,11,12,13,17,20,19,15,18,16,14,3,2,1,9,7,8,6,5,4/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:31IIIP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s4;s7;s7s10;s8;s8s12;s6s9;s14;s1s15;s15;s2s16;s3s17;s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s9;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728390 0.000000 7.128606 6.070637 0.000000 5.680469 8.431812 7.281772 0.000000 6.670085 9.253686 7.420776 1.596611 0.000000 3.402796 6.179437 6.495698 3.089098 3.523390 0.000000 6.604814 9.067034 7.498195 1.791449 2.893944 4.615091 0.000000 5.573376 8.853741 8.750237 1.761542 2.829640 3.465152 2.773255 0.000000 4.354542 6.713054 5.832997 1.804588 2.872564 2.321988 2.616291 2.945114 0.000000 7.970947 10.175023 7.697101 2.824576 3.204393 5.720566 1.526076 4.002641 3.739969 0.000000 7.935899 10.544220 8.856956 2.837645 3.551838 5.877328 1.515889 3.306928 4.079802 1.514341 0.000000 5.282849 8.795898 9.325926 2.872288 3.493841 3.217489 4.231735 1.510199 3.726652 5.412966 4.771778 0.000000 4.582822 8.101936 9.029607 2.914606 4.115124 3.375292 3.811635 1.508993 3.334297 5.230373 4.492402 1.521892 0.000000 3.375734 5.749421 5.573865 2.813814 3.528037 1.264975 3.974059 3.600106 1.386211 5.069905 5.395051 3.848141 3.613540 0.000000 3.107257 4.481231 4.438358 4.157744 4.828842 2.450419 4.983012 5.037122 2.444004 5.973198 6.483710 5.301978 4.894850 1.517497 0.000000 2.145081 3.163890 4.984579 5.299626 6.094927 3.174944 6.097329 5.860760 3.607643 7.215104 7.583145 5.928095 5.365204 2.587851 1.423520 0.000000 4.448469 4.970631 3.100508 4.619977 5.039972 3.485059 5.213086 5.860348 2.985495 5.886140 6.701509 6.311982 5.993802 2.494280 1.418449 2.465950 0.000000 3.128688 2.148619 4.429018 6.546958 7.273087 4.499591 7.196997 7.232659 4.788185 8.200726 8.704622 7.344861 6.758230 3.866064 2.447434 1.419290 2.825652 0.000000 4.982059 4.387081 2.146717 6.009560 6.416423 4.714906 6.468792 7.225727 4.339627 7.068280 7.951767 7.647366 7.256632 3.800327 2.445000 2.837884 1.407820 2.441600 0.000000 4.464876 3.042395 3.090752 6.852860 7.415262 5.134784 7.364737 7.831099 5.090264 8.143893 8.874556 8.104454 7.595113 4.344616 2.831403 2.466311 2.447449 1.417561 1.408570 0.000000 8.374605 10.261098 7.446767 3.697660 4.147698 6.386452 2.207898 4.921060 4.228017 1.093616 2.268482 6.360138 6.018348 5.568949 6.242641 7.456559 5.986346 8.302295 7.023663 8.119280 0.000000 8.292480 10.482902 7.658471 2.890359 2.681658 5.675434 2.246633 4.222013 3.961821 1.096944 2.243584 5.475365 5.584183 5.156934 6.116124 7.446589 5.937885 8.434551 7.146965 8.310685 1.860963 0.000000 8.256985 11.094887 9.539394 2.934043 3.354041 5.960125 2.248456 3.076551 4.507330 2.246560 1.096002 4.388713 4.401416 5.702995 6.950487 8.054498 7.257253 9.258945 8.575681 9.496395 3.170590 2.534605 0.000000 8.316991 10.884760 9.410382 3.714854 4.609527 6.627051 2.196478 3.930610 4.738978 2.269974 1.093823 5.402854 4.883755 6.072722 7.066351 8.061588 7.316418 9.144058 8.497581 9.346658 2.610491 3.173030 1.850683 0.000000 6.215915 9.800274 10.375368 3.687739 4.098691 4.232512 4.914056 2.193728 4.766040 5.973525 5.162510 1.093708 2.277663 4.928993 6.388317 6.990870 7.383740 8.408709 8.726655 9.187706 6.974347 5.990707 4.580176 5.750517 0.000000 4.875957 8.272386 8.785701 3.015596 3.349865 2.451648 4.644198 2.238048 3.571657 5.766630 5.387172 1.095667 2.238698 3.352153 4.778622 5.403399 5.787229 6.798646 7.096435 7.540230 6.696048 5.693693 5.057649 6.126707 1.862539 0.000000 3.518503 7.009677 8.274594 3.100250 4.376334 2.789568 4.018420 2.248892 2.881724 5.500119 4.991266 2.242460 1.096551 2.905070 4.011731 4.334045 5.214507 5.715432 6.397543 6.618704 6.171927 5.883413 5.089653 5.374902 3.168493 2.509277 0.000000 5.168028 8.705363 9.911455 3.745051 4.996079 4.438971 4.280382 2.194086 4.234492 5.686406 4.711224 2.280570 1.094146 4.611658 5.799478 6.155228 6.909950 7.510542 8.129210 8.401833 6.429966 6.162073 4.602634 4.885255 2.626794 3.170273 1.854350 0.000000 4.662475 6.629650 5.453840 2.433649 3.563533 3.236011 2.514356 3.605895 1.025769 3.554017 4.026783 4.575972 3.950927 2.106319 2.603630 3.707936 2.876716 4.705810 4.088481 4.869624 3.786107 3.969659 4.680076 4.529403 5.592138 4.537905 3.455816 4.697870 0.000000 5.277944 6.064232 3.181143 4.150074 4.350178 3.626998 4.683393 5.617342 2.781222 5.131936 6.103446 6.203088 6.025922 2.655745 2.173078 3.450297 1.093887 3.919326 2.182769 3.442884 5.233780 5.064161 6.641425 6.797749 7.232874 5.713349 5.408442 6.968680 2.684303 0.000000 5.304480 3.053395 3.156918 7.919108 8.456062 6.203074 8.361640 8.915149 6.156372 9.082922 9.862456 9.188706 8.658072 5.435631 3.922860 3.451190 3.438365 2.177091 2.177887 1.091486 8.982859 9.253782 10.519969 10.303047 10.270576 8.615474 7.665588 9.440030 5.878750 4.349045 0.000000 0.1200767 0.0830710 0.0515110 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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 31 31 31 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= 10296 NPrTT= 50177 LenC2= 9280 LenP2D= 28999. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 6.95D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1114.35971026944 -1113.77487900370 0.584831265741 -1114.54413505981 -0.769256056105 -1114.74731806359 -0.203183003780 -1114.80185558378 -0.054537520190 -1114.81479724777 -0.012941663989 -1114.81624373914 -0.001446491367 -1114.81664776738 -0.000404028240 -1114.81667493496 -0.000027167585 -1114.81668861343 -0.000013678473 -1114.81669031074 -0.000001697309 -1114.81669070629 -0.000000395544 -1114.81669076736 -0.000000061077 -1114.81669077565 -0.000000008283 -1114.81669077626 -0.000000000608 -1114.81669077634 -0.000000000082 -1114.81669077636 -0.000000000022 -1114.81669078 17 1.087375593266e+03 -5.745594760647e+03 1.970810818772e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185301. IVT= 184275 IEndB= 184275 NGot= 939524096 MDV= 567745131 LenX= 567745131 LenY= 567690401 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. 5.26776529e-02 5.43589443e-01 -1.44923260e+00 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 53 53 53 15 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.006727351 0.010282311 -0.003934763 -0.008487134 0.009607694 -0.005893172 -0.007171434 -0.011121747 0.004122759 -0.014329039 0.074962391 -0.070778916 0.016102296 -0.086829555 0.081804141 0.022107268 0.023051092 0.060274007 -0.005802377 0.004342671 0.001990344 0.000231031 -0.001923103 -0.001045517 -0.015216568 0.000377979 -0.011895805 0.004849590 -0.014403586 -0.009114323 0.010676279 0.003921851 -0.013781454 0.005752152 0.007899221 0.017928065 0.001862072 0.015279918 -0.003124373 -0.016231526 -0.024052554 -0.055601949 0.007398610 -0.006283813 0.001531074 0.009671416 0.008020082 -0.002261978 0.008579687 -0.008410307 0.005230183 -0.012126873 0.003674738 -0.003480961 -0.002765506 -0.005508902 0.002696413 -0.015012384 -0.001697797 -0.001605925 -0.001425084 0.003235994 -0.002096525 -0.000623205 0.007371251 0.005441731 -0.004078106 -0.002722763 0.008119036 -0.002940048 -0.002668145 -0.000982033 0.002881279 0.000967774 -0.004683600 -0.001740716 -0.001845871 -0.009960910 -0.001302774 -0.007331380 0.003082325 0.003444791 -0.001039257 0.001166103 0.005965309 0.000504361 0.007847274 -0.000609960 0.001912809 -0.001287670 0.003613603 0.000426641 0.000296423 0.086829555 0.020112885 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1114.84237065116 -1114.84269263224 -0.000321981083 -1114.84267927732 0.000013354920 -1114.84269671728 -0.000017439960 -1114.84269732834 -0.000000611057 -1114.84269759997 -0.000000271634 -1114.84269763890 -0.000000038924 -1114.84269763982 -0.000000000926 -1114.84269764021 -0.000000000391 -1114.84269764025 -0.000000000036 -1114.84269764022 0.000000000031 -1114.84269764 11 1.086365965554e+03 -5.694960270439e+03 1.946177044112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=378185301. IVT= 184275 IEndB= 184275 NGot= 939524096 MDV= 567745131 LenX= 567745131 LenY= 567690401 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -76.493839 -18.768738 -18.740076 -14.050259 -14.032335 -14.032157 -10.039609 -9.992575 -9.991907 -9.986086 -9.968380 -9.956229 -9.954003 -9.950769 -9.950611 -9.949946 -9.944692 -6.464579 -4.681386 -4.680534 -4.679820 -0.981535 -0.920829 -0.893458 -0.872786 -0.851803 -0.832509 -0.746712 -0.742221 -0.683863 -0.673626 -0.658290 -0.636880 -0.619758 -0.608553 -0.574822 -0.571562 -0.563886 -0.551082 -0.530097 -0.497919 -0.479944 -0.476335 -0.469028 -0.460609 -0.447968 -0.435142 -0.403241 -0.392910 -0.388720 -0.379147 -0.376885 -0.369238 -0.353882 -0.352525 -0.347136 -0.340897 -0.332205 -0.329223 -0.316363 -0.310728 -0.307712 -0.290747 -0.277593 -0.268616 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2.123299 2.297120 2.476697 2.722776 2.344404 2.366499 2.280966 2.254605 1.825946 1.401571 1.483596 2.063021 1.727714 2.418354 2.283616 2.323386 2.099580 2.610077 2.312112 2.683698 2.602425 2.745865 2.751943 2.653738 2.718952 2.915111 2.779532 2.664473 2.681447 2.662979 2.789194 2.613478 2.829122 2.564427 2.750418 2.570109 2.568893 2.510196 2.511080 2.717832 2.703131 2.704173 2.552446 2.045836 3.244810 2.849139 3.846342 2.909685 4.124136 5.020914 5.192697 11.491441 11.513632 11.470606 25.489657 2.787085 2.934034 2.960828 57.387799 57.409223 57.408891 57.371907 57.366769 57.385450 57.379063 57.380245 57.388847 57.366796 57.369110 80.073054 80.072911 80.075382 105.845359 105.842808 431.463637 1.086365965554D+03 PT6498.300S Thu Nov 2 12:18:43 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 I I I P O O N N N C C C C C C C C C C C H H H H H H H H H H H 0.174969 0.186220 0.157319 1.332686 -0.570447 -0.178978 -0.470819 -0.423022 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -76.49384 -18.76874 -18.74008 -14.05026 -14.03234 -14.03216 -10.03961 -9.99257 -9.99191 -9.98609 -9.96838 -9.95623 -9.95400 -9.95077 -9.95061 -9.94995 -9.94469 -6.46458 -4.68139 -4.68053 -4.67982 -0.98154 -0.92083 -0.89346 -0.87279 -0.85180 -0.83251 -0.74671 -0.74222 -0.68386 -0.67363 -0.65829 -0.63688 -0.61976 -0.60855 -0.57482 -0.57156 -0.56389 -0.55108 -0.53010 -0.49792 -0.47994 -0.47634 -0.46903 -0.46061 -0.44797 -0.43514 -0.40324 -0.39291 -0.38872 -0.37915 -0.37689 -0.36924 -0.35388 -0.35253 -0.34714 -0.34090 -0.33220 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.03825 0.96919 1.01876 0.74061 1.06190 0.74550 0.36347 0.83648 0.01641 0.01354 0.02487 1.03854 0.96544 0.89329 0.87017 1.05811 0.57958 0.52755 0.84273 0.01082 0.01267 0.02407 1.03711 0.96269 1.01913 0.74952 1.05992 0.75578 0.36091 0.84577 0.02869 0.01082 0.02494 0.74225 1.22731 0.95425 1.02694 1.02905 0.29060 1.82714 1.83136 1.83100 0.16678 0.16508 0.16476 0.52531 0.58161 0.58363 0.34027 0.23445 0.18741 1.13273 0.85902 0.96683 1.01068 1.17597 1.08373 1.04928 0.46231 0.43009 0.39966 1.13254 0.85913 0.97478 0.87617 1.26814 1.04335 1.05905 0.40005 0.34178 0.26148 1.15989 0.83026 0.86441 0.92417 0.97436 0.92637 0.98865 0.27333 0.20800 0.32662 1.15975 0.83040 0.85395 0.91197 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-0.16982 0.19257 0.51403 0.23478 0.50626 0.20870 0.50988 0.22648 0.51361 0.23693 0.51410 0.23865 0.50495 0.19862 0.51043 0.22665 0.51332 0.23723 0.47923 0.14353 0.50998 0.19978 0.51060 0.20450 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 I I I P O O N N N C C C C C C C C C C C H H H H H H H H H H H 0.171028 0.177032 0.144709 1.290788 -0.570293 -0.216462 -0.476060 -0.427564 -0.741612 -0.418419 -0.364410 -0.389530 -0.376824 0.193358 0.402454 -0.478277 -0.285786 -0.264107 -0.318715 -0.109062 0.251189 0.285044 0.263637 0.249456 0.247257 0.296425 0.262913 0.249449 0.377236 0.290248 0.284896 0.00000 2.90524306e-02 2.09290845e-01 -1.75316332e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0738 0.5320 -4.4561 4.4883 -155.5930 -156.5380 -176.1631 6.0080 -7.9272 7.2841 7.1717 6.2267 -13.3984 6.0080 -7.9272 7.2841 337.0699 -72.0950 -67.4291 114.0529 -5.6718 -50.3185 130.1249 -29.8225 -36.2986 30.8706 -10498.8866 -4515.0453 -892.8850 454.4275 123.9893 536.5365 -266.5402 149.9941 -291.9065 -2415.0514 -2003.5244 -980.7754 1.9525 29.7068 183.7930 0 -1114.8426976 6.602E-9 1.827E-5 5.3319924,4.6293906,-9.961383,4.4668206,-5.8936521,5.4155763 C01 [X(C11H11I3N3O2P1)] 0.0290524 0.2092908 -1.7531633 @ -0.000003127 -0.000002244 0.000023266 -0.000004993 -0.000002722 0.000005401 0.000006589 -0.000006502 -0.000006994 0.000003451 0.000001875 0.000025579 0.000011873 0.000006120 -0.000043125 -0.000000673 -0.000033722 -0.000025727 -0.000061270 0.000034249 -0.000055721 0.000010374 -0.000019490 0.000070160 0.000003855 0.000025400 0.000015976 0.000021711 -0.000028373 0.000001933 0.000041998 0.000013121 -0.000001210 -0.000003488 0.000009514 0.000003074 -0.000011917 -0.000015655 -0.000010712 -0.000006368 0.000005527 0.000020540 0.000008494 0.000005070 0.000006893 0.000034092 -0.000002487 0.000007171 -0.000040552 -0.000002565 -0.000016614 -0.000016712 -0.000024342 0.000003241 0.000019780 0.000014204 -0.000012038 -0.000006990 0.000007301 0.000000305 -0.000000094 0.000017649 -0.000014949 -0.000003958 0.000003623 -0.000012305 -0.000004313 0.000000958 -0.000003099 -0.000006740 0.000012551 -0.000004330 0.000001858 -0.000012854 0.000005081 0.000000067 -0.000011011 0.000006149 0.000002926 0.000005062 0.000005411 -0.000004268 0.000006728 0.000016514 0.000012858 0.000002639 -0.000007178 -0.000004271 -0.000008333 0.000003535 -0.000000192 -0.000001288 -0.000006227 617.8237710000004 AuxInfo=1/0/N:10,11,12,13,17,20,19,15,18,16,14,3,2,1,9,7,8,6,5,4/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:31IIIP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s4;s7;s7s10;s8;s8s12;s6s9;s14;s1s15;s15;s2s16;s3s17;s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s9;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2025 CBGUSER 000199386 EM64L-G09RevD.01 2-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H11I3N3O2P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 617.8237710000004 0 1 AuxInfo=1/0/N:10,11,12,13,17,20,19,15,18,16,14,3,2,1,9,7,8,6,5,4/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:31IIIP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s4;s7;s7s10;s8;s8s12;s6s9;s14;s1s15;s15;s2s16;s3s17;s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s9;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27278.inp" -scrdir="/scratch/" chk=000199386-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 000199386 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 31 127 127 127 31 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 126.9004000 126.9004000 126.9004000 30.9737634 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 5 5 5 1 0 0 2 2 2 0 0 0 0 0 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 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| 0.000491 0.000106 0.091204 0.030778 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -4.327951e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1547.5746110697 233 521 233 75 75 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 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617.8237710000004 AuxInfo=1/0/N:10,11,12,13,17,20,19,15,18,16,14,3,2,1,9,7,8,6,5,4/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:31IIIP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s4;s7;s7s10;s8;s8s12;s6s9;s14;s1s15;s15;s2s16;s3s17;s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s9;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.728389 0.000000 7.128606 6.070637 0.000000 5.680469 8.431812 7.281772 0.000000 6.670085 9.253686 7.420775 1.596611 0.000000 3.402797 6.179436 6.495697 3.089098 3.523390 0.000000 6.604813 9.067034 7.498195 1.791449 2.893943 4.615090 0.000000 5.573376 8.853741 8.750237 1.761542 2.829640 3.465151 2.773255 0.000000 4.354542 6.713054 5.832997 1.804588 2.872564 2.321987 2.616291 2.945114 0.000000 7.970947 10.175023 7.697102 2.824576 3.204392 5.720566 1.526077 4.002641 3.739969 0.000000 7.935900 10.544221 8.856956 2.837646 3.551838 5.877329 1.515890 3.306929 4.079802 1.514341 0.000000 5.282850 8.795897 9.325925 2.872288 3.493841 3.217489 4.231734 1.510199 3.726652 5.412966 4.771778 0.000000 4.582822 8.101935 9.029605 2.914606 4.115123 3.375291 3.811634 1.508993 3.334296 5.230373 4.492402 1.521893 0.000000 3.375734 5.749420 5.573864 2.813814 3.528038 1.264975 3.974059 3.600106 1.386211 5.069905 5.395052 3.848142 3.613540 0.000000 3.107257 4.481231 4.438358 4.157743 4.828842 2.450419 4.983012 5.037121 2.444004 5.973198 6.483711 5.301978 4.894849 1.517496 0.000000 2.145080 3.163890 4.984579 5.299625 6.094926 3.174944 6.097329 5.860759 3.607643 7.215104 7.583146 5.928095 5.365203 2.587851 1.423520 0.000000 4.448470 4.970632 3.100507 4.619977 5.039972 3.485059 5.213086 5.860348 2.985495 5.886140 6.701510 6.311982 5.993801 2.494280 1.418450 2.465951 0.000000 3.128687 2.148618 4.429018 6.546957 7.273087 4.499591 7.196997 7.232659 4.788185 8.200726 8.704623 7.344861 6.758230 3.866064 2.447434 1.419290 2.825653 0.000000 4.982059 4.387081 2.146717 6.009559 6.416422 4.714906 6.468792 7.225727 4.339627 7.068280 7.951767 7.647366 7.256631 3.800326 2.445000 2.837884 1.407820 2.441600 0.000000 4.464875 3.042395 3.090752 6.852859 7.415261 5.134783 7.364737 7.831098 5.090264 8.143893 8.874557 8.104454 7.595112 4.344615 2.831403 2.466311 2.447449 1.417561 1.408570 0.000000 8.374605 10.261098 7.446766 3.697660 4.147697 6.386452 2.207898 4.921060 4.228017 1.093615 2.268481 6.360138 6.018348 5.568949 6.242641 7.456559 5.986346 8.302296 7.023663 8.119280 0.000000 8.292481 10.482903 7.658471 2.890359 2.681657 5.675434 2.246633 4.222014 3.961821 1.096944 2.243584 5.475364 5.584183 5.156934 6.116125 7.446590 5.937885 8.434551 7.146965 8.310685 1.860963 0.000000 8.256985 11.094887 9.539394 2.934044 3.354040 5.960125 2.248456 3.076551 4.507330 2.246560 1.096002 4.388712 4.401416 5.702995 6.950487 8.054498 7.257253 9.258946 8.575681 9.496395 3.170590 2.534605 0.000000 8.316991 10.884760 9.410382 3.714854 4.609527 6.627051 2.196479 3.930610 4.738978 2.269973 1.093823 5.402854 4.883755 6.072722 7.066351 8.061588 7.316418 9.144058 8.497582 9.346658 2.610491 3.173030 1.850684 0.000000 6.215916 9.800274 10.375368 3.687740 4.098692 4.232513 4.914056 2.193728 4.766040 5.973525 5.162511 1.093708 2.277663 4.928994 6.388317 6.990870 7.383741 8.408709 8.726656 9.187706 6.974347 5.990708 4.580176 5.750517 0.000000 4.875957 8.272386 8.785701 3.015596 3.349866 2.451648 4.644198 2.238048 3.571657 5.766630 5.387173 1.095668 2.238699 3.352154 4.778622 5.403398 5.787230 6.798646 7.096435 7.540230 6.696048 5.693694 5.057649 6.126707 1.862540 0.000000 3.518504 7.009677 8.274594 3.100250 4.376334 2.789568 4.018420 2.248891 2.881724 5.500119 4.991267 2.242459 1.096550 2.905070 4.011731 4.334046 5.214508 5.715432 6.397543 6.618704 6.171927 5.883414 5.089653 5.374902 3.168493 2.509277 0.000000 5.168029 8.705363 9.911455 3.745051 4.996080 4.438971 4.280381 2.194086 4.234492 5.686405 4.711225 2.280570 1.094147 4.611659 5.799478 6.155228 6.909950 7.510542 8.129210 8.401833 6.429966 6.162073 4.602634 4.885255 2.626793 3.170274 1.854350 0.000000 4.662475 6.629650 5.453840 2.433648 3.563533 3.236011 2.514356 3.605895 1.025769 3.554017 4.026784 4.575971 3.950926 2.106319 2.603630 3.707935 2.876716 4.705810 4.088481 4.869624 3.786107 3.969660 4.680077 4.529403 5.592138 4.537905 3.455816 4.697870 0.000000 5.277944 6.064232 3.181142 4.150075 4.350177 3.626998 4.683393 5.617343 2.781223 5.131937 6.103447 6.203088 6.025922 2.655744 2.173079 3.450297 1.093886 3.919326 2.182768 3.442883 5.233781 5.064161 6.641425 6.797750 7.232875 5.713350 5.408442 6.968681 2.684303 0.000000 5.304480 3.053395 3.156917 7.919108 8.456062 6.203074 8.361640 8.915149 6.156372 9.082923 9.862457 9.188707 8.658071 5.435631 3.922861 3.451190 3.438365 2.177091 2.177887 1.091486 8.982860 9.253783 10.519970 10.303047 10.270577 8.615474 7.665589 9.440031 5.878750 4.349044 0.000000 C11H11I3N3O2P C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 617.8237710000004 AuxInfo=1/0/N:10,11,12,13,17,20,19,15,18,16,14,3,2,1,9,7,8,6,5,4/E:(1,2,3,4)(16,17)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,18.1,19.1,20.4/rA:31IIIP4O1O1NNNCCCCC3C3C3C3C3C3C3HHHHHHHHHHH/rB:;;;s4;;s4;s4;s4;s7;s7s10;s8;s8s12;s6s9;s14;s1s15;s15;s2s16;s3s17;s18s19;s10;s10;s11;s11;s12;s12;s13;s13;s9;s17;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1200768 0.0830710 0.0515111 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= 10296 NPrTT= 50177 LenC2= 9280 LenP2D= 28999. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 233 RedAO= T EigKep= 6.95D-04 NBF= 233 NBsUse= 233 1.00D-06 EigRej= -1.00D+00 NBFU= 233 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Defaulting to unpruned grid for atomic number 53. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 228 228 228 228 228 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -1114.38349571132 -1113.43035852705 0.953137184275 -1114.31194884603 -0.881590318977 -1114.73754473814 -0.425595892111 -1114.80154959949 -0.064004861352 -1114.83437828303 -0.032828683543 -1114.83820447524 -0.003826192211 -1114.84225792652 -0.004053451277 -1114.84262834715 -0.000370420626 -1114.84272445410 -0.000096106951 -1114.84274229940 -0.000017845307 -1114.84274562640 -0.000003326998 -1114.84274606445 -0.000000438048 -1114.84274609626 -0.000000031807 -1114.84274609895 -0.000000002695 -1114.84274609920 -0.000000000248 -1114.84274609917 0.000000000031 -1114.84274609922 -0.000000000053 -1114.84274610 18 1.086366066947e+03 -5.694960819290e+03 1.946177395174e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=378185677. IVT= 184651 IEndB= 184651 NGot= 939524096 MDV= 567744755 LenX= 567744755 LenY= 567690025 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 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= 939523549 using IRadAn= 2. Defaulting to unpruned grid for atomic number 53. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=378010605. 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= 27261 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 1.23D-14 1.04D-09 XBig12= 6.34D+02 8.66D+00. AX will form 96 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 1.23D-14 1.04D-09 XBig12= 1.37D+02 1.72D+00. 93 vectors produced by pass 2 Test12= 1.23D-14 1.04D-09 XBig12= 1.25D+00 2.10D-01. 93 vectors produced by pass 3 Test12= 1.23D-14 1.04D-09 XBig12= 1.72D-03 4.23D-03. 85 vectors produced by pass 4 Test12= 1.23D-14 1.04D-09 XBig12= 5.26D-07 5.54D-05. 15 vectors produced by pass 5 Test12= 1.23D-14 1.04D-09 XBig12= 1.28D-10 9.67D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.04D-09 XBig12= 1.12D-14 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 478 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.916 -2.137 321.369 -8.813 2.097 132.225 450.990 -0.708 594.577 -39.585 -3.122 259.842 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2801.700S Thu Nov 2 12:30:31 2017 -76.49384 -18.76873 -18.74010 -14.05026 -14.03232 -14.03217 -10.03961 -9.99258 -9.99190 -9.98608 -9.96837 -9.95623 -9.95399 -9.95077 -9.95060 -9.94995 -9.94469 -6.46458 -4.68139 -4.68053 -4.67982 -0.98153 -0.92083 -0.89345 -0.87279 -0.85180 -0.83251 -0.74671 -0.74222 -0.68386 -0.67362 -0.65828 -0.63688 -0.61975 -0.60855 -0.57482 -0.57156 -0.56388 -0.55108 -0.53009 -0.49792 -0.47994 -0.47633 -0.46902 -0.46061 -0.44796 -0.43514 -0.40323 -0.39291 -0.38872 -0.37915 -0.37688 -0.36924 -0.35388 -0.35253 -0.34713 -0.34090 -0.33220 -0.32922 -0.31636 -0.31072 -0.30771 -0.29075 -0.27759 -0.26861 -0.26168 -0.25580 -0.25444 -0.24238 -0.23857 -0.23484 -0.23141 -0.22728 -0.22468 -0.21807 -0.11073 -0.09992 -0.08799 -0.08344 -0.06570 -0.04417 -0.03256 0.00081 0.01192 0.01739 0.02492 0.02564 0.03041 0.03359 0.03895 0.04168 0.04727 0.05128 0.05632 0.05927 0.06426 0.06647 0.07329 0.09569 0.10179 0.10838 0.11380 0.12039 0.12505 0.13426 0.13553 0.15767 0.16815 0.17484 0.17713 0.19132 0.19960 0.20311 0.21229 0.22272 0.23105 0.24222 0.24514 0.25102 0.25362 0.26305 0.26895 0.27529 0.27970 0.28920 0.29489 0.31446 0.32485 0.32978 0.33550 0.34137 0.34297 0.34830 0.35485 0.36507 0.36668 0.37437 0.37786 0.38385 0.38836 0.39004 0.39882 0.40204 0.40873 0.42000 0.43966 0.44703 0.45360 0.45823 0.46195 0.47965 0.49244 0.51121 0.51941 0.52955 0.53497 0.55760 0.58320 0.58915 0.59993 0.60908 0.61893 0.62865 0.67003 0.67566 0.70285 0.71401 0.73412 0.74693 0.75856 0.77007 0.78214 0.78814 0.79755 0.80406 0.82753 0.84601 0.86286 0.87199 0.88397 0.89920 0.91192 0.92398 0.94253 0.96770 0.97779 0.98567 0.99449 1.03957 1.04455 1.08116 1.08925 1.09881 1.10631 1.11928 1.15742 1.18841 1.20711 1.21859 1.22798 1.24088 1.26775 1.29948 1.31661 1.34326 1.36882 1.44507 1.62904 1.70775 4.69236 4.71700 4.77243 6.26088 12.33526 13.44995 14.17749 22.24607 22.43155 22.44475 22.47975 22.51049 22.56214 22.57407 22.58003 22.62726 22.64937 22.75477 31.43524 31.45786 31.50627 41.51974 41.54637 166.63072 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 I I I P O O N N N C C C C C C C C C C C H H H H H H H H H H H 0.171066 0.177147 0.144703 1.290027 -0.570198 -0.216434 -0.475893 -0.427563 -0.741279 -0.418192 -0.364457 -0.389434 -0.376592 0.193233 0.402727 -0.478549 -0.285829 -0.264264 -0.318730 -0.109021 0.251186 0.284974 0.263628 0.249462 0.247248 0.296378 0.262855 0.249399 0.377243 0.290293 0.284868 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 I I I P O O N N N C C C C C C C C C C C 0.171066 0.177147 0.144703 1.290027 -0.570198 -0.216434 -0.475893 -0.427563 -0.364036 0.117968 0.148633 0.154191 0.135662 0.193233 0.402727 -0.478549 0.004464 -0.264264 -0.318730 0.175846 0.00000 3.31169687e-02 -3.35070125e-02 1.76538726e+00 2.92915914e+02 -2.13667435e+00 3.21369446e+02 -8.81291022e+00 2.09747126e+00 1.32225181e+02 -5.3713 -1.9474 -0.0010 -0.0008 -0.0004 4.9125 11.7389 18.5184 21.0619 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.6516 18.2483 21.0513 30.5188 46.8234 61.5915 77.6239 91.4195 97.9608 99.2040 119.5117 123.7462 136.7042 152.9967 154.9290 184.9588 190.8085 199.2831 244.0650 259.0360 279.8317 304.7815 345.3794 351.2587 369.2331 398.2564 413.7367 434.7854 502.5868 520.9038 563.7330 587.9184 634.3879 659.7303 689.5432 712.0872 729.6845 763.7483 782.5878 804.4512 809.1943 818.6572 857.5557 886.4539 887.0533 899.0878 908.9834 981.4428 997.1327 999.8303 1031.6810 1077.2266 1082.1243 1093.7495 1109.3055 1114.3665 1119.6527 1121.6250 1132.5097 1150.3469 1156.3281 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