Gaussian 09 GINC-KIMIK2031 CBGUSER 000246281 EM64L-G09RevD.01 30-Jan-2018 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 303.1419609999998 0 1 AuxInfo=1/0/N:21,22,20,17,18,19,13,14,15,16,11,12,10,8,9,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,22.4/rA:39P4OOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s2;s7;s5s7;s9;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s3;s4;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14426.inp" -scrdir="/scratch/" chk=000246281.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 000246281 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 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 4 5 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 2 3 4 6 7 21 22 9 8 9 23 11 12 10 15 16 13 24 14 25 17 26 17 27 18 28 19 29 30 20 31 20 32 33 34 35 36 37 38 39 1.6629 1.6314 1.6384 1.473 1.4444 1.4528 1.4519 1.2056 1.5093 1.5547 1.1191 1.4026 1.4012 1.4924 1.4002 1.4015 1.397 1.0893 1.3977 1.0927 1.3995 1.0889 1.3983 1.0889 1.3978 1.09 1.3973 1.0997 1.0888 1.3993 1.0886 1.3991 1.0894 1.0894 1.0983 1.0982 1.0998 1.1032 1.0988 1.0975 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 1 2 2 2 8 8 9 7 7 11 5 5 7 9 9 15 8 8 13 8 8 14 11 11 17 12 12 17 10 10 18 10 10 19 13 13 14 15 15 20 16 16 20 18 18 19 3 3 3 34 34 35 4 4 4 37 37 38 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 6 4 6 6 7 21 22 8 9 23 9 23 23 11 12 12 7 10 10 15 16 16 13 24 24 14 25 25 17 26 26 17 27 27 18 28 28 19 29 29 14 30 30 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 103.572 100.6882 113.6018 100.7803 115.4085 120.3618 115.1467 115.0015 114.4803 105.7009 109.9123 109.7788 108.9869 111.3835 110.943 119.5539 120.1469 120.2978 122.461 124.189 113.35 120.1374 119.1086 120.7461 119.6113 120.4586 119.93 119.7504 119.329 120.9201 120.2036 119.831 119.9653 120.0938 119.8368 120.0692 119.4772 120.2034 120.3192 119.3869 120.1943 120.415 120.0422 119.9441 120.0137 120.0474 119.8966 120.0549 120.1325 119.7319 120.1354 120.2061 119.8867 119.9069 110.6926 110.9322 102.1513 111.9642 110.3232 110.3657 110.9361 102.4453 110.9249 110.1576 111.756 110.2488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3 4 6 2 4 6 2 3 6 1 1 1 1 1 1 1 1 1 2 2 9 9 23 23 2 2 8 8 23 23 7 7 12 12 7 7 11 11 5 5 7 7 9 9 16 16 9 9 15 15 8 8 24 24 8 8 25 25 11 11 26 26 12 12 27 27 10 10 28 28 10 10 29 29 15 15 31 31 16 16 32 32 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 2 2 2 3 3 3 4 4 4 7 7 7 21 21 21 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 7 7 7 21 21 21 22 22 22 8 9 23 34 35 36 37 38 39 11 12 11 12 11 12 5 10 5 10 5 10 13 24 13 24 14 25 14 25 15 16 15 16 18 28 18 28 19 29 19 29 17 26 17 26 17 27 17 27 14 30 14 30 13 30 13 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 118.5736 -137.4586 -7.3825 52.7955 -51.1019 177.5917 78.8615 -174.9357 -46.7844 -168.6538 73.8766 -48.4173 64.1781 -60.7503 -178.3635 -62.0049 -179.5389 62.8263 150.4759 -29.9505 -91.4342 88.1394 31.2955 -149.1309 30.9917 -148.9355 -84.4136 95.6593 152.5928 -27.3344 179.5692 -0.2963 -0.0038 -179.8692 -179.8486 0.4095 -0.2782 179.9799 71.3539 -107.637 -108.7204 72.2887 -179.6915 0.1166 -0.7174 179.0907 179.3586 0.0649 0.374 -178.9196 0.2194 -179.9054 -179.9145 -0.0392 0.3454 -179.839 -179.917 -0.1014 -0.1527 179.8653 179.9722 -0.0098 -0.1314 179.8506 -179.9466 0.0354 0.5422 -179.8282 -179.2657 0.3639 0.1445 -179.7123 179.4366 -0.4202 -0.0309 179.7545 -179.66 0.1255 -0.3156 179.899 179.5406 -0.2447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 198 234 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12836 LenP2D= 40154. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.04D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 198 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00108 0.00285 0.00538 0.00646 0.00995 0.01090 0.01483 0.01554 0.01797 0.02058 0.02062 0.02092 0.02095 0.02098 0.02101 0.02102 0.02107 0.02110 0.02112 0.02114 0.02115 0.02117 0.02124 0.02138 0.02200 0.02984 0.03073 0.03835 0.06114 0.06949 0.08533 0.10092 0.10117 0.10729 0.10741 0.12920 0.13702 0.14866 0.15682 0.15905 0.15969 0.15979 0.15993 0.15999 0.15999 0.16000 0.16000 0.16001 0.16002 0.16006 0.16013 0.16080 0.16118 0.16706 0.18614 0.19181 0.20818 0.21916 0.21993 0.22014 0.22048 0.22469 0.23605 0.23649 0.23819 0.24076 0.24792 0.25066 0.25467 0.27235 0.29927 0.31529 0.31972 0.32848 0.33485 0.33591 0.33745 0.33818 0.33876 0.33956 0.34055 0.34573 0.34678 0.34841 0.34882 0.34886 0.34925 0.34941 0.34950 0.34966 0.34993 0.37596 0.38024 0.39495 0.41712 0.41781 0.41817 0.42056 0.42543 0.44896 0.44957 0.45470 0.45555 0.45572 0.45874 0.45917 0.46066 0.46343 0.51391 0.67029 0.95303 RFO step: Lambda=-1.52762436D-08. 1 2 0.00070827 0.00000024 0.00000017 0.00000002 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 R34 R35 R36 R37 R38 R39 R40 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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 3.30638 3.22208 3.24439 2.99861 2.81471 2.81015 2.81456 2.39053 2.87255 2.94107 2.08448 2.67525 2.67977 2.82079 2.68715 2.68777 2.67081 2.07268 2.66575 2.06806 2.67138 2.07021 2.67569 2.07052 2.66137 2.06966 2.66654 2.06946 2.07074 2.67717 2.06993 2.67288 2.06967 2.07083 2.08360 2.08629 2.07812 2.08587 2.07802 2.08552 1.83257 1.78256 1.97787 1.74907 1.98877 2.09870 2.03181 2.09087 2.07242 1.86785 1.92043 1.91240 1.91756 1.92246 1.92243 2.09854 2.09392 2.09069 2.09248 2.12809 2.06047 2.06772 2.12547 2.08900 2.09764 2.09249 2.09305 2.09265 2.07967 2.11087 2.09430 2.09244 2.09642 2.09956 2.09081 2.09281 2.09807 2.07113 2.11397 2.09077 2.09801 2.09126 2.09148 2.09548 2.09623 2.09350 2.09460 2.09507 2.09945 2.08914 2.09450 2.09507 2.09374 2.09431 1.92316 1.92629 1.81803 1.93060 1.93321 1.92980 1.93242 1.82032 1.91880 1.93660 1.92727 1.92596 2.11208 -2.35239 -0.06904 0.91896 -0.92458 3.09322 1.17857 3.06216 -1.02842 -2.84205 1.35834 -0.75782 1.11144 -1.02585 -3.09757 -0.93078 -3.01487 1.20347 2.24770 -0.90294 -1.95084 1.18171 0.16996 -2.98067 0.70823 -2.50236 -1.34398 1.72861 2.81838 -0.39221 3.13180 -0.01332 -0.00076 3.13730 -3.14063 0.00371 -0.00804 3.13630 0.54838 -2.54502 -2.52272 0.66706 -3.12642 0.02116 -0.03198 3.11560 3.10785 0.05155 0.01502 -3.04128 0.00697 -3.14126 -3.13109 0.00386 0.01067 -3.13484 -3.13372 0.00395 -0.00437 3.13701 -3.13930 0.00207 -0.00447 3.13734 3.14104 -0.00033 0.02200 -3.12356 -3.12573 0.01189 0.01181 -3.11521 3.06844 -0.05857 0.00494 3.13425 -3.13268 -0.00337 -0.02192 3.13196 3.10505 -0.02425 -0.00003 0.00000 0.00000 0.00000 -0.00002 -0.00002 -0.00003 0.00004 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00003 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00003 0.00005 0.00002 0.00001 -0.00004 -0.00003 0.00000 0.00009 0.00003 0.00002 -0.00007 -0.00003 -0.00004 -0.00059 -0.00064 -0.00057 -0.00019 -0.00003 -0.00010 -0.00057 -0.00060 -0.00063 0.00029 0.00028 0.00034 -0.00022 -0.00022 -0.00023 0.00102 0.00104 0.00106 0.00060 0.00056 0.00061 0.00057 0.00053 0.00049 -0.00008 -0.00002 -0.00016 -0.00010 -0.00011 -0.00004 -0.00004 -0.00005 0.00000 -0.00001 0.00007 0.00006 0.00003 0.00002 -0.00001 0.00002 -0.00007 -0.00005 0.00000 0.00005 -0.00003 0.00002 -0.00005 -0.00013 -0.00003 -0.00011 -0.00004 -0.00003 -0.00002 -0.00002 -0.00002 -0.00004 -0.00001 -0.00003 0.00004 0.00002 0.00004 0.00002 -0.00001 0.00001 0.00000 0.00002 0.00006 0.00005 0.00001 0.00000 0.00005 0.00000 0.00013 0.00008 -0.00003 -0.00005 -0.00002 -0.00004 -0.00002 -0.00001 0.00003 0.00005 3.30627 3.22207 3.24438 2.99857 2.81457 2.81007 2.81443 2.39058 2.87254 2.94109 2.08452 2.67523 2.67978 2.82076 2.68715 2.68775 2.67082 2.07268 2.66574 2.06806 2.67137 2.07020 2.67569 2.07052 2.66135 2.06966 2.66656 2.06946 2.07074 2.67718 2.06993 2.67286 2.06967 2.07083 2.08361 2.08629 2.07812 2.08588 2.07803 2.08553 1.83258 1.78241 1.97796 1.74907 1.98870 2.09879 2.03197 2.09091 2.07257 1.86793 1.92041 1.91242 1.91753 1.92245 1.92239 2.09856 2.09390 2.09069 2.09245 2.12806 2.06053 2.06775 2.12544 2.08899 2.09763 2.09250 2.09305 2.09265 2.07964 2.11090 2.09431 2.09243 2.09642 2.09956 2.09081 2.09281 2.09807 2.07113 2.11397 2.09078 2.09805 2.09121 2.09148 2.09547 2.09623 2.09351 2.09462 2.09505 2.09944 2.08911 2.09454 2.09507 2.09371 2.09434 1.92321 1.92631 1.81804 1.93055 1.93317 1.92979 1.93250 1.82035 1.91883 1.93653 1.92724 1.92592 2.11150 -2.35303 -0.06960 0.91878 -0.92461 3.09311 1.17800 3.06156 -1.02906 -2.84176 1.35862 -0.75748 1.11122 -1.02607 -3.09779 -0.92977 -3.01383 1.20453 2.24829 -0.90238 -1.95023 1.18228 0.17050 -2.98018 0.70814 -2.50239 -1.34414 1.72851 2.81828 -0.39226 3.13176 -0.01337 -0.00076 3.13729 -3.14056 0.00377 -0.00801 3.13632 0.54838 -2.54501 -2.52279 0.66701 -3.12642 0.02120 -0.03201 3.11562 3.10780 0.05142 0.01499 -3.04139 0.00693 -3.14129 -3.13112 0.00384 0.01065 -3.13487 -3.13374 0.00393 -0.00432 3.13703 -3.13926 0.00209 -0.00448 3.13735 3.14104 -0.00031 0.02206 -3.12352 -3.12572 0.01189 0.01186 -3.11521 3.06858 -0.05849 0.00491 3.13420 -3.13270 -0.00341 -0.02194 3.13196 3.10508 -0.02420 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000006 0.004192 0.000708 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.612909e-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 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 1 1 2 3 4 5 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 21 21 21 22 22 22 2 3 4 6 7 21 22 9 8 9 23 11 12 10 15 16 13 24 14 25 17 26 17 27 18 28 19 29 30 20 31 20 32 33 34 35 36 37 38 39 1.7497 1.7051 1.7169 1.5868 1.4895 1.4871 1.4894 1.265 1.5201 1.5563 1.1031 1.4157 1.4181 1.4927 1.422 1.4223 1.4133 1.0968 1.4107 1.0944 1.4136 1.0955 1.4159 1.0957 1.4083 1.0952 1.4111 1.0951 1.0958 1.4167 1.0954 1.4144 1.0952 1.0958 1.1026 1.104 1.0997 1.1038 1.0996 1.1036 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 2 2 2 3 3 4 1 1 1 2 2 2 8 8 9 7 7 11 5 5 7 9 9 15 8 8 13 8 8 14 11 11 17 12 12 17 10 10 18 10 10 19 13 13 14 15 15 20 16 16 20 18 18 19 3 3 3 34 34 35 4 4 4 37 37 38 1 1 1 1 1 1 2 3 4 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 3 4 6 4 6 6 7 21 22 8 9 23 9 23 23 11 12 12 7 10 10 15 16 16 13 24 24 14 25 25 17 26 26 17 27 27 18 28 28 19 29 29 14 30 30 20 31 31 20 32 32 19 33 33 34 35 36 35 36 36 37 38 39 38 39 39 104.9988 102.133 113.3235 100.2145 113.9478 120.2466 116.4143 119.7982 118.7412 107.02 110.0325 109.5725 109.868 110.149 110.1471 120.2376 119.9728 119.7875 119.8901 121.9305 118.0564 118.4715 121.7804 119.6909 120.1857 119.8907 119.9232 119.8999 119.1561 120.9438 119.9948 119.8879 120.1162 120.2959 119.7944 119.9093 120.2106 118.6671 121.1215 119.7925 120.2072 119.8201 119.8329 120.0622 120.1049 119.9487 120.0119 120.0389 120.2898 119.6987 120.0062 120.0387 119.9625 119.9951 110.1891 110.3683 104.1653 110.615 110.7647 110.5693 110.7194 104.2967 109.9394 110.959 110.4244 110.3494 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 3 4 6 2 4 6 2 3 6 1 1 1 1 1 1 1 1 1 2 2 9 9 23 23 2 2 8 8 23 23 7 7 12 12 7 7 11 11 5 5 7 7 9 9 16 16 9 9 15 15 8 8 24 24 8 8 25 25 11 11 26 26 12 12 27 27 10 10 28 28 10 10 29 29 15 15 31 31 16 16 32 1 1 1 1 1 1 1 1 1 2 2 2 3 3 3 4 4 4 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 2 2 2 3 3 3 4 4 4 7 7 7 21 21 21 22 22 22 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 10 10 10 10 15 15 15 15 16 16 16 16 13 13 13 13 14 14 14 14 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 7 7 7 21 21 21 22 22 22 8 9 23 34 35 36 37 38 39 11 12 11 12 11 12 5 10 5 10 5 10 13 24 13 24 14 25 14 25 15 16 15 16 18 28 18 28 19 29 19 29 17 26 17 26 17 27 17 27 14 30 14 30 13 30 13 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 121.0135 -134.782 -3.9555 52.6528 -52.9744 177.2282 67.5273 175.4487 -58.9242 -162.8375 77.8271 -43.42 63.6807 -58.7769 -177.4774 -53.3299 -172.7395 68.9539 128.7835 -51.7345 -111.775 67.7069 9.7382 -170.7798 40.5785 -143.3749 -77.0043 99.0422 161.4813 -22.4721 179.4391 -0.7629 -0.0438 179.7541 -179.9449 0.2127 -0.4606 179.697 31.42 -145.8191 -144.5412 38.2197 -179.1308 1.2121 -1.8324 178.5105 178.0667 2.9534 0.8605 -174.2527 0.3993 -179.9811 -179.3985 0.2211 0.6114 -179.6129 -179.5491 0.2266 -0.2501 179.7375 -179.8688 0.1188 -0.256 179.7564 179.9686 -0.019 1.2605 -178.9671 -179.091 0.6815 0.6764 -178.4883 175.8088 -3.356 0.2833 179.5792 -179.4891 -0.1933 -1.2561 179.4483 177.9061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 303.1419609999998 AuxInfo=1/0/N:21,22,20,17,18,19,13,14,15,16,11,12,10,8,9,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,22.4/rA:39P4OOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s2;s7;s5s7;s9;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s3;s4;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.662888 0.000000 1.631371 2.588392 0.000000 1.638418 2.541693 2.519061 0.000000 3.465546 2.786861 5.001063 3.716814 0.000000 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 0.74219 1.22739 0.95289 1.02713 1.03880 0.10815 1.83412 1.83097 1.83089 0.16437 0.16471 0.16492 0.60498 0.58396 0.58175 0.15068 0.23814 0.27919 1.13230 0.85939 0.92401 0.97841 1.15984 0.98189 1.31277 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-9.8161 9.7510 -2.8632 4.2814 -12.4270 120.4381 -72.8974 -24.5865 64.8727 -20.0754 -10.7675 19.6478 -38.6676 13.1849 -3305.7565 -4532.2476 -1217.0208 -108.1970 429.0014 -14.8916 257.5153 381.5497 256.2165 -1273.6907 -861.9834 -888.8813 95.3701 -11.6992 -17.0812 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 0 0 0 0 0 0 0 0 303.1419609999998 AuxInfo=1/0/N:21,22,20,17,18,19,13,14,15,16,11,12,10,8,9,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,22.4/rA:39P4OOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s2;s7;s5s7;s9;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s3;s4;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.749662 0.000000 1.705052 2.740921 0.000000 1.716856 2.696599 2.625458 0.000000 3.751079 2.846651 5.309925 3.992594 0.000000 1.586794 2.788847 2.760711 2.865325 3.976575 0.000000 2.756544 1.489478 3.859872 3.929574 2.446371 3.044528 0.000000 4.034816 2.419640 4.823809 5.066222 3.138406 4.526119 1.520086 0.000000 3.387119 2.495783 4.880206 4.163553 1.265014 3.319636 1.556346 2.518117 0.000000 4.344856 3.783868 5.822787 5.271466 2.413669 3.723919 2.614519 3.474441 1.492698 0.000000 5.020804 3.581909 5.572328 6.270563 4.372628 5.298755 2.546017 1.415679 3.548919 4.064929 0.000000 4.655410 2.910344 5.436894 5.269160 3.211632 5.438654 2.544682 1.418072 3.144986 4.317773 2.451469 0.000000 6.282911 4.732114 6.713346 7.417592 5.369221 6.684487 3.845567 2.452287 4.728869 5.243436 1.413334 2.830801 0.000000 5.988666 4.240149 6.592809 6.587429 4.475778 6.790977 3.840357 2.448517 4.433392 5.442768 2.824575 1.410656 2.448394 0.000000 5.637760 4.987355 7.178411 6.348506 2.913454 5.041045 3.830238 4.378423 2.504780 1.421977 4.899448 4.963666 5.852916 5.910437 0.000000 4.392561 4.219931 5.686006 5.595742 3.638004 3.357875 3.095540 4.114158 2.547036 1.422305 4.410486 5.235932 5.691530 6.352024 2.459375 0.000000 6.694951 4.998126 7.161461 7.555059 5.414186 7.330162 4.351934 2.831863 5.091161 5.837739 2.448162 2.451523 1.413635 1.415912 6.305751 6.548196 0.000000 6.711337 6.223779 8.212866 7.505390 4.298081 5.863814 5.005753 5.550125 3.804582 2.453731 5.832976 6.248067 6.738900 7.105265 1.408339 2.835451 7.327518 0.000000 5.704328 5.630023 6.948373 6.875432 4.814455 4.496579 4.473807 5.352973 3.831605 2.451213 5.442390 6.473179 6.613862 7.485446 2.827825 1.411072 7.549470 2.452305 0.000000 6.741144 6.493609 8.114779 7.736534 5.083372 5.639370 5.266718 5.962448 4.323203 2.831227 6.068269 6.905382 7.081345 7.813108 2.445923 2.450521 7.893466 1.416696 1.414429 0.000000 2.763804 3.204249 1.487066 3.073836 5.877313 4.128354 4.528796 5.141835 5.645106 6.798974 5.928178 5.434526 6.849158 6.417035 8.092303 6.865452 7.066095 9.243250 8.193550 9.289394 0.000000 2.761356 3.281483 4.046294 1.489402 3.353268 3.490626 4.209352 5.321360 3.901191 4.959361 6.642230 5.345843 7.754680 6.674919 5.768727 5.544787 7.770515 6.939386 6.746029 7.369804 4.478730 0.000000 2.850522 2.129810 3.753515 4.344894 3.319185 2.712609 1.103062 2.163923 2.195806 2.692107 2.626645 3.449203 4.035614 4.608542 4.043901 2.629153 4.845097 4.994502 3.945405 4.955070 4.659783 4.810988 0.000000 5.034266 3.887498 5.520631 6.481381 4.805176 5.035705 2.751773 2.180541 3.764878 3.971676 1.096816 3.445433 2.178780 3.921371 4.911206 3.958586 3.441502 5.657441 4.869462 5.638119 6.085423 6.945500 2.372435 0.000000 4.356545 2.705208 5.269400 4.629165 2.715023 5.280245 2.734604 2.172720 3.044022 4.402262 3.437706 1.094371 3.925083 2.185227 5.007446 5.441949 3.448772 6.379126 6.728939 7.128720 5.202259 4.536185 3.793687 4.341949 0.000000 7.116722 5.663140 7.440005 8.357865 6.347095 7.403067 4.721814 3.443637 5.610521 5.933334 2.177317 3.926305 1.095506 3.442540 6.501271 6.212939 2.180041 7.222449 6.980879 7.441556 7.610730 8.754087 4.719227 2.506366 5.020573 0.000000 6.654785 4.926151 7.249875 7.018770 4.969072 7.576851 4.717110 3.440809 5.166938 6.246140 3.920247 2.174041 3.440933 1.095674 6.594587 7.263676 2.180007 7.822493 8.401774 8.646355 6.913351 7.001323 5.576409 5.017036 2.517840 4.347846 0.000000 5.957117 5.127450 7.531581 6.444752 2.636402 5.609198 4.092290 4.436824 2.682172 2.171572 5.106050 4.703729 5.904560 5.565451 1.095218 3.443312 6.111886 2.185715 3.922755 3.446551 8.291014 5.700911 4.562262 5.341440 4.623992 6.639672 6.098627 0.000000 3.672608 3.751859 4.793485 5.059620 3.929367 2.535442 2.839552 4.029824 2.778792 2.188501 4.322823 5.254576 5.694502 6.427915 3.452198 1.095109 6.616368 3.928452 2.174225 3.439881 6.051567 5.279467 2.104322 3.770201 5.465669 6.210493 7.375549 4.346336 0.000000 7.756668 6.056567 8.150105 8.574916 6.414702 8.420130 5.447723 3.927653 6.148302 6.848710 3.441456 3.443648 2.179696 2.182207 7.214058 7.565239 1.095790 8.177124 8.501549 8.773705 7.956901 8.779765 5.920503 4.346896 4.355353 2.512236 2.511879 6.964417 7.664303 0.000000 7.701732 7.151767 9.238295 8.386662 4.982724 6.901549 5.946038 6.362690 4.677846 3.446528 6.630412 6.917799 7.399415 7.663379 2.174034 3.930806 7.885906 1.095359 3.444670 2.181847 10.225907 7.695795 6.018629 6.528451 7.021919 7.855277 8.293458 2.522332 5.023657 8.654685 0.000000 6.088454 6.217791 7.161827 7.357308 5.756221 4.735254 5.142758 6.064333 4.716143 3.442958 6.026675 7.282801 7.212714 8.290575 3.922703 2.173011 8.262953 3.444468 1.095223 2.179342 8.489449 7.373112 4.431274 5.298929 7.582473 7.476825 9.252989 5.017478 2.498883 9.207734 4.349209 0.000000 7.748172 7.566194 9.083962 8.751202 6.156020 6.561614 6.334453 6.994748 5.418985 3.927058 6.997153 7.950726 7.948839 8.802707 3.438117 3.442109 8.803676 2.181418 2.179728 1.095835 10.300631 8.375024 5.961958 6.501136 8.202650 8.212711 9.637276 4.354048 4.342803 9.637635 2.512317 2.510085 0.000000 3.045184 3.613896 2.135137 2.705043 5.982817 4.489523 5.061984 5.732933 5.965923 7.190750 6.683134 5.838566 7.592952 6.852492 8.410877 7.374612 7.668242 9.606504 8.714144 9.742807 1.102592 4.042496 5.342627 6.928580 5.406608 8.429717 7.219483 8.519537 6.625298 8.551493 10.548376 9.065908 10.768364 0.000000 3.010619 2.799105 2.138470 3.445756 5.510505 4.441736 4.061426 4.385264 5.291264 6.531649 5.152646 4.551706 5.944786 5.422032 7.775784 6.735909 6.063209 8.982321 8.103483 9.127529 1.104018 4.672038 4.325324 5.448100 4.397463 6.729854 5.897448 7.898367 6.012924 6.916628 9.932597 8.487308 10.165738 1.814316 0.000000 3.640964 4.162206 2.054528 4.054548 6.909774 4.812564 5.372446 5.917155 6.583075 7.655785 6.523945 6.284722 7.386443 7.165720 8.992523 7.583730 7.677820 10.088487 8.859965 10.031097 1.099694 5.502490 5.349869 6.585414 6.158106 8.042034 7.682808 9.254497 6.688920 8.514853 11.099988 9.049897 11.008306 1.812397 1.811433 0.000000 2.965673 2.868003 4.387037 2.144747 2.400022 3.718994 3.605800 4.555385 3.154240 4.343498 5.927076 4.445254 6.963038 5.752554 5.051881 5.161124 6.891391 6.319270 6.399825 6.905872 4.750015 1.103794 4.389944 6.342008 3.587905 7.993118 6.049710 4.853329 5.047711 7.882620 7.029394 7.148555 7.947806 4.449738 4.687649 5.831731 0.000000 3.643345 4.137910 4.660584 2.058257 4.203332 4.496918 5.182795 6.170604 4.899784 5.996753 7.527542 6.010502 8.559155 7.258066 6.716483 6.634074 8.443580 7.897546 7.818710 8.392582 4.832235 1.099642 5.838849 7.905366 5.097440 9.587357 7.444963 6.543342 6.377798 9.404303 8.591643 8.450709 9.386588 4.165061 5.068762 5.822331 1.815464 0.000000 3.076341 3.859394 4.481558 2.134802 3.553847 3.285774 4.536064 5.808807 3.992033 4.753842 7.060052 6.007951 8.260406 7.379194 5.500057 5.207728 8.400842 6.523259 6.267547 6.863653 5.183834 1.103611 4.981800 7.235616 5.275846 9.217075 7.780651 5.543080 4.990845 9.440577 7.270202 6.845103 7.805445 4.821653 5.480935 6.145065 1.812877 1.808645 0.000000 0.2753034 0.2185950 0.1504786 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= 254 254 255 255 255 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 14535 NPrTT= 73665 LenC2= 12713 LenP2D= 39343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.35D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 256 256 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1335.31408494466 -1335.27773364026 0.036351304392 -1335.67501124111 -0.397277600846 -1335.79516378980 -0.120152548687 -1335.85769498030 -0.062531190507 -1335.86061079205 -0.002915811743 -1335.86106116806 -0.000450376015 -1335.86117974366 -0.000118575601 -1335.86118929735 -0.000009553686 -1335.86135348454 -0.000164187189 -1335.86135365195 -0.000000167416 -1335.86135408750 -0.000000435542 -1335.86135429488 -0.000000207387 -1335.86135432587 -0.000000030984 -1335.86135432952 -0.000000003654 -1335.86135432958 -0.000000000057 -1335.86135432966 -0.000000000087 -1335.86135432959 0.000000000075 -1335.86135433 18 1.331739261180e+03 -7.179857115273e+03 2.489751795082e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -8.14904280e-01 7.80905751e-01 1.20267727e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 15 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.066369114 -0.028609490 0.009247434 -0.023224888 0.011540966 -0.003734965 0.003539227 -0.010584863 0.024862754 -0.006323416 -0.024433598 -0.009704264 -0.025729746 -0.030552620 -0.064006219 0.117323452 0.040045395 -0.006076804 -0.002606103 0.008008030 0.007861287 0.009355884 0.001416518 0.003316898 0.027619834 0.030642927 0.062826845 -0.007888129 -0.002840285 -0.003318117 0.004662625 0.002531724 0.001627991 -0.001603539 -0.009829262 -0.006743765 0.000548692 0.009674750 0.004127355 -0.007033039 -0.003803309 -0.004055040 -0.005634104 0.004353072 -0.006364276 0.004737703 -0.013673310 0.010016793 -0.008446319 0.007283958 0.001302837 -0.001334622 0.009030387 -0.003746456 0.007964003 -0.002572150 0.003220205 0.008814850 0.007715339 0.000851103 -0.011087051 -0.013479013 0.020784803 -0.009395411 -0.010819913 -0.023131905 -0.003008957 0.002107259 -0.008824635 0.004400740 0.000747390 0.001888768 0.000018824 -0.000512953 0.000350610 0.000290191 0.004039595 0.002227187 -0.004030334 -0.001388905 -0.001550075 -0.003514890 0.000741280 -0.001494401 -0.001830046 0.002452843 -0.001001818 -0.003836424 0.002908589 0.000542830 -0.000476438 0.004414253 -0.001597120 0.003574532 -0.001278518 0.001530345 0.003287111 0.002991889 0.000329222 -0.001994635 -0.000656912 -0.002158382 -0.002875445 0.001689037 -0.001623378 -0.006361422 -0.001595963 -0.000223555 0.002521704 -0.000139232 -0.000278682 0.002167151 0.000921780 -0.005982236 0.003777549 0.001513315 -0.001299175 0.117323452 0.017930087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1335.90251380214 -1335.90253789671 -0.000024094571 -1335.90253645770 0.000001439016 -1335.90253815986 -0.000001702166 -1335.90253818081 -0.000000020945 -1335.90253819309 -0.000000012282 -1335.90253819378 -0.000000000695 -1335.90253819385 -0.000000000067 -1335.90253819388 -0.000000000027 -1335.90253819 9 1.329973080156e+03 -7.053614569537e+03 2.428102060905e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=602845127. IVT= 227704 IEndB= 227704 NGot= 939524096 MDV= 345774562 LenX= 345774562 LenY= 345705477 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= 34453 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 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 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 V V V V V V V V V V V V V V V V V V V V -76.522048 -18.801345 -18.800748 -18.800703 -18.769057 -18.756200 -10.001438 -9.981415 -9.953080 -9.947731 -9.929100 -9.928478 -9.923571 -9.920930 -9.920790 -9.919854 -9.918951 -9.916845 -9.914846 -9.914484 -9.912940 -9.910330 -6.491121 -4.707499 -4.707296 -4.707002 -0.991391 -0.965563 -0.937483 -0.935707 -0.887802 -0.791831 -0.786820 -0.723474 -0.699368 -0.688595 -0.682391 -0.662697 -0.642247 -0.633219 -0.584971 -0.560452 -0.556850 -0.543200 -0.534502 -0.503860 -0.477227 -0.469362 -0.468525 -0.462261 -0.436782 -0.427137 -0.420406 -0.413638 -0.405673 -0.403197 -0.398327 -0.398229 -0.394237 -0.391184 -0.386802 -0.381266 -0.376314 -0.367956 -0.353036 -0.333957 -0.330093 -0.326528 -0.322257 -0.316552 -0.311959 -0.309647 -0.305424 -0.299758 -0.271655 -0.269575 -0.254509 -0.251634 -0.246373 -0.241846 -0.239728 -0.236658 -0.231241 -0.211305 -0.106640 -0.067637 -0.050054 -0.047134 -0.044422 -0.020244 0.010585 0.016145 0.042222 0.074998 0.081332 0.083142 0.086410 0.094292 0.101278 0.105152 0.115430 0.121140 0.124278 0.126092 0.130282 0.131769 0.138743 0.146557 0.155138 0.161643 0.163632 0.173516 0.175446 0.176894 0.182602 0.186462 0.195637 0.201347 0.207683 0.210599 0.222982 0.231766 0.234774 0.239030 0.245025 0.253162 0.264712 0.268185 0.271134 0.279638 0.283083 0.290628 0.294903 0.304135 0.307128 0.312856 0.320144 0.328329 0.332888 0.333916 0.344812 0.350217 0.351481 0.360834 0.368311 0.369480 0.376108 0.380076 0.381104 0.385983 0.391941 0.399882 0.403238 0.405285 0.412946 0.420124 0.422908 0.431459 0.439201 0.453479 0.463902 0.469408 0.473880 0.492558 0.500228 0.505157 0.512538 0.516813 0.545231 0.556298 0.570872 0.573565 0.592755 0.605076 0.609046 0.612797 0.620901 0.638231 0.641638 0.650598 0.666416 0.677195 0.689112 0.706265 0.708792 0.714358 0.737410 0.752300 0.770679 0.785311 0.823683 0.835769 0.844389 0.855433 0.869298 0.875166 0.880425 0.896444 0.898677 0.905052 0.916053 0.923264 0.946385 0.953968 0.966127 0.974952 0.990454 0.999301 1.029000 1.032113 1.047813 1.055971 1.065407 1.072669 1.092512 1.107233 1.107815 1.119980 1.124851 1.141662 1.171804 1.184258 1.211315 1.218719 1.262536 1.293145 1.329854 1.350602 1.367733 1.477033 1.487559 1.509686 1.524840 1.623438 1.752099 1.801470 4.643584 4.647897 4.734163 6.222403 22.264861 22.356593 22.492643 22.499316 22.509854 22.531693 22.543252 22.549395 22.587678 22.615082 22.636405 22.671404 22.675808 22.701130 22.764486 22.776771 41.428411 41.457170 41.489302 41.562767 41.571300 166.576160 106.133381 29.117181 29.117556 29.117855 29.116521 29.118744 15.954807 15.957234 15.959052 15.958896 15.953287 15.954453 15.956107 15.954228 15.954471 15.955821 15.955496 15.954756 15.955963 15.956125 15.955755 15.954361 15.609445 14.676863 14.673905 14.675840 2.452925 2.590804 2.698685 2.693178 2.850846 1.520433 1.515776 1.667974 1.649500 1.618247 1.611331 1.811411 1.714026 1.682536 1.673385 1.472123 1.466943 1.812200 1.744634 1.534651 1.194332 1.262700 1.678618 1.690884 1.405875 1.458560 1.613358 1.424014 1.266309 1.337889 1.319018 1.431218 1.384583 1.391192 1.254598 1.352484 1.743548 1.953027 1.441650 1.236109 1.495670 1.289748 1.716000 1.683619 1.593784 1.810763 1.535471 2.118836 2.222393 2.109820 2.210886 2.294211 2.302907 1.321550 1.232335 1.319873 1.291584 2.167413 1.892925 3.001700 1.403001 1.803755 1.430823 1.722065 2.668564 2.675404 2.262246 1.774430 2.013581 1.892893 1.582894 1.491667 1.503750 1.804549 1.405676 1.339232 1.246341 1.183447 1.341907 1.239325 1.323014 1.369257 1.448867 1.399163 1.687458 1.233175 1.300615 1.176904 1.291150 1.407023 1.578057 1.180059 1.399530 1.035288 1.204916 1.317647 1.309327 1.440019 1.374997 1.302758 1.347919 1.305279 1.309266 1.431071 1.524118 1.612388 1.807358 2.181542 1.503002 2.034096 1.840254 1.625008 1.758619 1.572041 1.743596 1.752223 1.812772 1.888556 1.629970 1.511655 1.764230 1.781863 1.877748 1.789546 1.759400 1.846626 1.877683 1.861070 1.932457 2.270511 2.153534 2.157656 1.920364 2.210900 2.129927 1.883660 1.814086 1.915855 2.088758 2.327539 2.121773 2.232200 2.045450 2.419948 2.179766 2.357332 2.135651 2.103820 2.597968 3.134420 3.166219 2.314575 2.232996 2.044904 2.260724 2.466663 2.214900 2.561137 2.683961 2.768642 2.546288 2.665818 2.579987 2.752819 2.662565 2.597076 2.725036 2.689192 2.589053 2.865543 2.722489 2.888783 2.923347 2.914430 2.890601 2.883854 2.888535 2.837025 2.909551 2.906829 2.861104 2.902806 2.889822 2.959424 2.884029 2.937100 3.041022 2.768728 2.780971 2.773761 2.721219 2.746083 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AuxInfo=1/0/N:21,22,20,17,18,19,13,14,15,16,11,12,10,8,9,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,22.4/rA:39P4OOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s2;s7;s5s7;s9;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s3;s4;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2031 CBGUSER 000246281 EM64L-G09RevD.01 30-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H17O5P)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 303.1419609999998 0 1 AuxInfo=1/0/N:21,22,20,17,18,19,13,14,15,16,11,12,10,8,9,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,22.4/rA:39P4OOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s2;s7;s5s7;s9;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s3;s4;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15368.inp" -scrdir="/scratch/" chk=000246281-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 000246281 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 31 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 30.9737634 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000276 0.000064 0.081289 0.027682 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.447648e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1959.6368723394 262 608 262 84 84 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 39 39 39 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 0 0 0 0 0 0 0 0 303.1419609999998 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6.948373 6.875432 4.814455 4.496580 4.473808 5.352973 3.831606 2.451214 5.442390 6.473180 6.613863 7.485447 2.827825 1.411073 7.549470 2.452304 0.000000 6.741144 6.493610 8.114779 7.736534 5.083372 5.639370 5.266719 5.962448 4.323204 2.831227 6.068269 6.905383 7.081346 7.813109 2.445923 2.450522 7.893466 1.416696 1.414429 0.000000 2.763804 3.204249 1.487067 3.073837 5.877314 4.128354 4.528795 5.141835 5.645107 6.798974 5.928178 5.434526 6.849158 6.417035 8.092304 6.865452 7.066094 9.243250 8.193551 9.289395 0.000000 2.761356 3.281482 4.046294 1.489402 3.353268 3.490625 4.209352 5.321360 3.901191 4.959361 6.642229 5.345843 7.754680 6.674919 5.768727 5.544788 7.770516 6.939387 6.746029 7.369805 4.478731 0.000000 2.850522 2.129810 3.753515 4.344894 3.319185 2.712609 1.103062 2.163922 2.195807 2.692108 2.626644 3.449204 4.035614 4.608542 4.043901 2.629153 4.845097 4.994502 3.945405 4.955070 4.659783 4.810989 0.000000 5.034266 3.887499 5.520631 6.481381 4.805176 5.035705 2.751773 2.180541 3.764879 3.971677 1.096816 3.445434 2.178781 3.921371 4.911207 3.958586 3.441501 5.657442 4.869462 5.638120 6.085423 6.945500 2.372435 0.000000 4.356546 2.705209 5.269401 4.629166 2.715022 5.280245 2.734604 2.172721 3.044022 4.402262 3.437705 1.094371 3.925082 2.185227 5.007446 5.441948 3.448772 6.379126 6.728939 7.128721 5.202259 4.536186 3.793687 4.341949 0.000000 7.116722 5.663141 7.440005 8.357865 6.347095 7.403067 4.721814 3.443636 5.610521 5.933334 2.177317 3.926306 1.095506 3.442540 6.501271 6.212938 2.180040 7.222449 6.980879 7.441556 7.610730 8.754087 4.719227 2.506366 5.020573 0.000000 6.654786 4.926151 7.249875 7.018770 4.969071 7.576851 4.717110 3.440809 5.166938 6.246139 3.920247 2.174041 3.440932 1.095674 6.594587 7.263676 2.180008 7.822492 8.401774 8.646355 6.913351 7.001323 5.576409 5.017037 2.517840 4.347847 0.000000 5.957117 5.127450 7.531581 6.444751 2.636402 5.609198 4.092290 4.436824 2.682172 2.171571 5.106049 4.703729 5.904559 5.565451 1.095217 3.443312 6.111886 2.185715 3.922754 3.446551 8.291013 5.700911 4.562262 5.341440 4.623992 6.639672 6.098627 0.000000 3.672608 3.751859 4.793485 5.059620 3.929368 2.535443 2.839553 4.029824 2.778793 2.188502 4.322822 5.254577 5.694502 6.427915 3.452198 1.095109 6.616367 3.928453 2.174226 3.439882 6.051567 5.279468 2.104322 3.770201 5.465669 6.210493 7.375549 4.346336 0.000000 7.756669 6.056568 8.150105 8.574916 6.414702 8.420130 5.447723 3.927653 6.148302 6.848710 3.441457 3.443648 2.179697 2.182206 7.214058 7.565239 1.095790 8.177124 8.501550 8.773706 7.956900 8.779766 5.920503 4.346897 4.355353 2.512237 2.511879 6.964417 7.664303 0.000000 7.701732 7.151767 9.238295 8.386662 4.982724 6.901549 5.946038 6.362690 4.677846 3.446528 6.630412 6.917800 7.399415 7.663379 2.174034 3.930806 7.885906 1.095359 3.444669 2.181847 10.225907 7.695796 6.018629 6.528451 7.021920 7.855276 8.293458 2.522333 5.023657 8.654685 0.000000 6.088454 6.217791 7.161826 7.357308 5.756220 4.735254 5.142758 6.064332 4.716143 3.442959 6.026675 7.282801 7.212714 8.290575 3.922703 2.173011 8.262953 3.444468 1.095223 2.179342 8.489449 7.373112 4.431274 5.298929 7.582472 7.476825 9.252989 5.017478 2.498883 9.207734 4.349209 0.000000 7.748173 7.566195 9.083962 8.751202 6.156021 6.561615 6.334454 6.994749 5.418986 3.927058 6.997153 7.950727 7.948839 8.802708 3.438117 3.442110 8.803676 2.181418 2.179728 1.095835 10.300632 8.375025 5.961958 6.501136 8.202650 8.212711 9.637276 4.354049 4.342804 9.637635 2.512318 2.510086 0.000000 3.045184 3.613896 2.135137 2.705043 5.982817 4.489522 5.061984 5.732934 5.965923 7.190750 6.683134 5.838566 7.592952 6.852493 8.410878 7.374612 7.668242 9.606504 8.714145 9.742807 1.102593 4.042496 5.342627 6.928581 5.406608 8.429718 7.219484 8.519537 6.625298 8.551493 10.548376 9.065907 10.768365 0.000000 3.010619 2.799106 2.138470 3.445757 5.510505 4.441736 4.061426 4.385264 5.291265 6.531649 5.152645 4.551706 5.944786 5.422032 7.775784 6.735909 6.063209 8.982321 8.103484 9.127529 1.104017 4.672039 4.325325 5.448100 4.397464 6.729854 5.897448 7.898367 6.012925 6.916628 9.932597 8.487309 10.165739 1.814317 0.000000 3.640964 4.162206 2.054528 4.054549 6.909774 4.812564 5.372446 5.917155 6.583075 7.655785 6.523945 6.284723 7.386443 7.165721 8.992524 7.583730 7.677820 10.088487 8.859966 10.031097 1.099694 5.502490 5.349869 6.585414 6.158107 8.042034 7.682808 9.254497 6.688920 8.514853 11.099988 9.049897 11.008307 1.812397 1.811434 0.000000 2.965674 2.868003 4.387037 2.144747 2.400023 3.718994 3.605800 4.555385 3.154240 4.343498 5.927076 4.445253 6.963038 5.752555 5.051882 5.161124 6.891392 6.319270 6.399826 6.905873 4.750016 1.103794 4.389945 6.342009 3.587905 7.993118 6.049710 4.853329 5.047712 7.882620 7.029394 7.148555 7.947807 4.449739 4.687650 5.831731 0.000000 3.643346 4.137910 4.660584 2.058257 4.203333 4.496917 5.182795 6.170604 4.899785 5.996754 7.527541 6.010502 8.559155 7.258066 6.716484 6.634074 8.443580 7.897547 7.818711 8.392583 4.832236 1.099642 5.838849 7.905367 5.097441 9.587357 7.444963 6.543342 6.377798 9.404303 8.591643 8.450709 9.386589 4.165061 5.068763 5.822331 1.815464 0.000000 3.076341 3.859394 4.481557 2.134801 3.553847 3.285773 4.536064 5.808807 3.992033 4.753841 7.060051 6.007951 8.260405 7.379194 5.500057 5.207727 8.400842 6.523259 6.267548 6.863653 5.183834 1.103611 4.981800 7.235616 5.275846 9.217075 7.780650 5.543080 4.990845 9.440577 7.270202 6.845103 7.805446 4.821653 5.480936 6.145065 1.812877 1.808646 0.000000 C16H17O5P 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 0 0 0 0 0 0 0 0 303.1419609999998 AuxInfo=1/0/N:21,22,20,17,18,19,13,14,15,16,11,12,10,8,9,7,5,6,3,4,2,1/E:(1,2)(5,6)(7,8)(9,10)(11,12)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,17.1,18.1,22.4/rA:39P4OOOO1O1CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:s1;s1;s1;;s1;s2;s7;s5s7;s9;s8;s8;s11;s12;s10;s10;s13s14;s15;s16;s18s19;s3;s4;s7;s11;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2753033 0.2185950 0.1504786 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= 14535 NPrTT= 73665 LenC2= 12713 LenP2D= 39343. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 9.35D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 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= 255 255 256 256 256 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1335.34840447639 -1335.49148365403 -0.143079177639 -1335.46449046412 0.026993189908 -1334.85361719438 0.610873269742 -1334.85361872393 -0.000001529548 -1324.58843089618 10.265187827752 -1334.47634516770 -9.887914271526 -1335.34924998592 -0.872904818219 -1335.81016351306 -0.460913527133 -1335.85072681728 -0.040563304227 -1335.89475459704 -0.044027779757 -1335.90161843347 -0.006863836427 -1335.90251891139 -0.000900477922 -1335.90258500231 -0.000066090921 -1335.90259510094 -0.000010098633 -1335.90259664934 -0.000001548396 -1335.90259675950 -0.000000110156 -1335.90259676635 -0.000000006851 -1335.90259676961 -0.000000003262 -1335.90259676975 -0.000000000142 -1335.90259676974 0.000000000007 -1335.90259677 21 1.329972773366e+03 -7.053614043281e+03 2.428101800806e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=602845559. IVT= 228136 IEndB= 228136 NGot= 939524096 MDV= 345774130 LenX= 345774130 LenY= 345705045 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= 34453 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 939523440 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=602629053. 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= 34453 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.50D-14 1.00D-09 XBig12= 3.75D+02 1.01D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.50D-14 1.00D-09 XBig12= 1.14D+02 2.14D+00. 117 vectors produced by pass 2 Test12= 1.50D-14 1.00D-09 XBig12= 4.78D-01 6.69D-02. 117 vectors produced by pass 3 Test12= 1.50D-14 1.00D-09 XBig12= 1.72D-04 1.10D-03. 92 vectors produced by pass 4 Test12= 1.50D-14 1.00D-09 XBig12= 4.19D-08 1.68D-05. 13 vectors produced by pass 5 Test12= 1.50D-14 1.00D-09 XBig12= 4.96D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 1.50D-14 1.00D-09 XBig12= 1.45D-15 3.22D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 576 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.98 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 226.847 15.388 220.941 15.691 12.279 188.159 383.106 34.174 375.150 59.204 55.788 419.624 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4112.700S 2018-01-30T04:14:59.000+01:00 -76.52206 -18.80135 -18.80076 -18.80072 -18.76906 -18.75621 -10.00143 -9.98140 -9.95309 -9.94773 -9.92911 -9.92848 -9.92357 -9.92093 -9.92079 -9.91986 -9.91895 -9.91685 -9.91484 -9.91449 -9.91294 -9.91033 -6.49113 -4.70751 -4.70731 -4.70701 -0.99140 -0.96556 -0.93749 -0.93571 -0.88781 -0.79184 -0.78682 -0.72347 -0.69937 -0.68859 -0.68238 -0.66270 -0.64224 -0.63322 -0.58497 -0.56045 -0.55685 -0.54320 -0.53450 -0.50386 -0.47723 -0.46937 -0.46852 -0.46226 -0.43678 -0.42714 -0.42042 -0.41364 -0.40567 -0.40320 -0.39833 -0.39823 -0.39424 -0.39119 -0.38680 -0.38126 -0.37631 -0.36796 -0.35304 -0.33395 -0.33009 -0.32653 -0.32226 -0.31655 -0.31196 -0.30965 -0.30542 -0.29977 -0.27166 -0.26958 -0.25452 -0.25164 -0.24638 -0.24185 -0.23973 -0.23666 -0.23124 -0.21131 -0.10665 -0.06765 -0.05005 -0.04713 -0.04442 -0.02025 0.01058 0.01613 0.04218 0.07500 0.08132 0.08313 0.08641 0.09429 0.10126 0.10514 0.11542 0.12114 0.12427 0.12608 0.13028 0.13177 0.13873 0.14655 0.15511 0.16163 0.16361 0.17348 0.17543 0.17688 0.18260 0.18645 0.19564 0.20133 0.20765 0.21057 0.22298 0.23176 0.23475 0.23899 0.24503 0.25312 0.26471 0.26817 0.27115 0.27963 0.28306 0.29064 0.29493 0.30412 0.30711 0.31286 0.32013 0.32831 0.33289 0.33390 0.34480 0.35020 0.35147 0.36083 0.36828 0.36947 0.37605 0.38009 0.38108 0.38598 0.39195 0.39987 0.40321 0.40524 0.41296 0.42013 0.42291 0.43142 0.43915 0.45347 0.46384 0.46937 0.47384 0.49255 0.50022 0.50507 0.51248 0.51684 0.54523 0.55631 0.57088 0.57355 0.59274 0.60506 0.60906 0.61280 0.62090 0.63824 0.64164 0.65061 0.66644 0.67718 0.68910 0.70626 0.70877 0.71434 0.73740 0.75231 0.77067 0.78531 0.82367 0.83575 0.84438 0.85543 0.86930 0.87518 0.88044 0.89645 0.89868 0.90504 0.91604 0.92326 0.94640 0.95397 0.96614 0.97497 0.99045 0.99930 1.02897 1.03213 1.04777 1.05600 1.06542 1.07267 1.09250 1.10723 1.10779 1.11999 1.12485 1.14163 1.17179 1.18425 1.21129 1.21872 1.26253 1.29313 1.32984 1.35056 1.36768 1.47701 1.48754 1.50968 1.52481 1.62337 1.75207 1.80143 4.64357 4.64788 4.73417 6.22240 22.26486 22.35659 22.49264 22.49932 22.50985 22.53169 22.54325 22.54939 22.58768 22.61509 22.63640 22.67140 22.67580 22.70113 22.76448 22.77677 41.42840 41.45716 41.48929 41.56276 41.57129 166.57615 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 32 33 34 35 36 37 38 39 P O O O O O C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 1.427272 -0.527196 -0.499708 -0.512361 -0.220992 -0.615367 -0.312979 0.489410 0.108907 0.346389 -0.442017 -0.343890 -0.219726 -0.227962 -0.366606 -0.360365 -0.235913 -0.224456 -0.243797 -0.220991 -0.483875 -0.497191 0.253479 0.233379 0.271042 0.229304 0.228170 0.263823 0.273086 0.230749 0.233874 0.235690 0.234007 0.251328 0.245837 0.240473 0.280762 0.236291 0.242120 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 21 22 P O O O O O C C C C C C C C C C C C C C C C 1.427272 -0.527196 -0.499708 -0.512361 -0.220992 -0.615367 -0.059501 0.489410 0.108907 0.346389 -0.208639 -0.072848 0.009578 0.000208 -0.102783 -0.087279 -0.005164 0.009417 -0.008107 0.013016 0.253763 0.261982 0.00000 -6.15019777e-01 1.00966141e+00 1.53513170e-01 2.26846968e+02 1.53884554e+01 2.20940988e+02 1.56907517e+01 1.22794251e+01 1.88159349e+02 -5.3474 -0.0009 0.0002 0.0008 2.0966 7.0701 14.3884 25.9194 28.4473 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2374 25.7504 28.4159 36.9895 45.6889 58.8533 64.7384 79.4294 104.9225 122.5136 138.6533 140.1145 162.1153 167.1643 186.6956 192.3575 217.2102 228.8088 250.1203 281.1166 306.2018 350.7944 376.0213 389.9918 396.8152 400.6535 401.7747 438.5520 491.7187 504.7719 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