Gaussian 09 GINC-KIMIK2109 CBGUSER 000123985 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 330.1909999999998 0 1 AuxInfo=1/0/N:19,20,22,23,21,24,14,15,13,11,12,17,16,18,25,9,10,7,8,6,4,2,3,5,1/E:(1,2)(16,17)/CRV:12.3,13.3,14.3,15.3,19.2,21.1,22.1,24.1/rA:52OO1OO1O1NNN2NNCCCCCC3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1s11;s6;s13;s14;s2s6s11;s4s7s13;s3s5s12;s15;s15;s7;s21;s22;s8s23;s8s9s10;s11;s12;s13;s14;s14;s15;s6;s19;s19;s19;s20;s20;s20;s7;s21;s21;s22;s22;s23;s23;s3;s24;s24;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3955.inp" -scrdir="/scratch/" chk=000123985.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000123985 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 16 16 16 16 16 14 14 14 14 14 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 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 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 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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 11 12 16 18 46 17 18 13 16 32 17 21 39 24 25 25 49 50 25 51 52 12 16 26 18 27 14 17 28 15 29 30 19 20 31 33 34 35 36 37 38 22 40 41 23 42 43 24 44 45 47 48 1.4334 1.4334 1.2254 1.3548 0.9809 1.2293 1.2217 1.4399 1.3847 1.0163 1.3881 1.4452 1.0156 1.4638 1.2967 1.3772 1.0144 1.0136 1.375 1.0141 1.0143 1.5011 1.4928 1.0832 1.4672 1.0832 1.534 1.5255 1.0956 1.5424 1.0988 1.0982 1.5293 1.5312 1.0968 1.095 1.0949 1.0952 1.094 1.0958 1.0953 1.5255 1.0954 1.0951 1.5335 1.0965 1.0967 1.5251 1.0968 1.0964 1.0968 1.0967 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 18 13 13 16 17 17 21 24 25 25 49 25 25 51 1 1 12 12 16 1 1 11 11 18 6 6 6 14 14 17 13 13 13 15 15 29 14 14 14 19 19 20 2 2 6 4 4 7 3 3 5 15 15 15 33 33 34 15 15 15 36 36 37 7 7 7 22 22 40 21 21 21 23 23 42 22 22 22 24 24 44 8 8 8 23 23 47 8 8 9 3 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 46 16 32 32 21 39 39 25 49 50 50 51 52 52 16 26 16 26 26 18 27 18 27 27 14 17 28 17 28 28 15 29 30 29 30 30 19 20 31 20 31 31 6 11 11 7 13 13 5 12 12 33 34 35 34 35 35 36 37 38 37 38 38 22 40 41 40 41 41 23 42 43 42 43 43 24 44 45 44 45 45 23 47 48 47 48 48 9 10 10 111.9538 123.3396 117.9923 118.5915 123.2564 119.3557 117.3877 116.7548 120.9984 122.2666 116.7349 121.5378 121.0778 117.3843 113.1662 116.8963 119.996 119.3348 115.8588 113.1463 116.7163 119.9747 119.1007 116.1374 112.2433 107.122 108.0932 110.2261 110.6162 108.3939 114.8018 109.0301 109.1452 108.2799 109.4847 105.7051 112.3974 109.6905 109.2654 109.6819 107.3635 108.3358 126.2476 119.5354 114.2169 124.9475 122.9801 112.0284 125.0049 112.3795 122.6155 110.5901 110.9605 111.2088 107.8213 107.999 108.1315 111.7201 110.5901 111.4464 106.6863 108.4301 107.7656 112.4178 108.9394 107.2624 109.6601 110.493 107.9372 112.5159 108.9008 108.871 109.3677 109.9606 107.0698 112.3997 109.842 109.53 108.6759 109.1015 107.1466 109.8519 110.5553 110.313 109.081 108.4544 108.5378 127.858 120.3193 111.8227 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 46 46 16 16 16 32 32 32 13 13 32 32 21 21 39 39 17 17 17 39 39 39 25 25 25 24 24 49 49 50 50 51 51 52 52 16 16 26 26 1 1 12 12 26 26 1 1 11 11 27 27 6 6 6 17 17 17 28 28 28 6 6 14 14 28 28 13 13 13 29 29 29 30 30 30 14 14 14 20 20 20 31 31 31 14 14 14 19 19 19 31 31 31 7 7 7 40 40 40 41 41 41 21 21 21 42 42 42 43 43 43 22 22 22 44 44 44 45 45 45 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 18 18 13 13 13 13 13 13 16 16 16 16 17 17 17 17 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 25 25 25 25 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 5 12 14 17 28 14 17 28 2 11 2 11 4 13 4 13 22 40 41 22 40 41 23 47 48 9 10 8 10 8 10 8 9 8 9 18 27 18 27 2 6 2 6 2 6 3 5 3 5 3 5 15 29 30 15 29 30 15 29 30 4 7 4 7 4 7 19 20 31 19 20 31 19 20 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 23 42 43 23 42 43 23 42 43 24 44 45 24 44 45 24 44 45 8 47 48 8 47 48 8 47 48 -0.0723 -179.9674 152.417 -86.463 30.1528 -30.817 90.303 -153.0812 0.0027 179.9128 -176.745 3.165 -0.0125 -177.654 -179.8395 2.519 90.0061 -31.7519 -148.3412 -90.1638 148.0782 31.489 -179.9361 -59.4999 60.5579 -0.0007 -179.9972 -179.9592 0.0375 -0.0593 179.9375 -179.936 0.067 -0.0364 179.9666 159.4632 4.9019 5.0293 -149.532 50.1265 -129.7901 115.8842 -64.0324 -88.829 91.2544 -129.9517 50.1503 -64.2111 115.891 91.0758 -88.8222 -58.7037 62.9572 177.9713 -178.0223 -56.3613 58.6528 62.1164 -176.2226 -61.2085 -34.7179 142.9776 87.6686 -94.6358 -151.1351 26.5605 177.6946 -60.0034 58.6184 55.6261 177.9282 -63.45 -59.1622 63.1399 -178.2383 -58.8269 -178.4315 61.1631 178.8661 59.2615 -61.1439 61.3562 -58.2484 -178.6538 66.894 -174.4324 -54.5799 -169.2017 -50.5281 69.3245 -52.3009 66.3727 -173.7747 60.9282 -177.6464 -61.228 -177.7248 -56.2994 60.119 -58.8655 62.5599 178.9783 -179.5662 -58.4391 58.9838 59.2749 -179.598 -62.1751 -58.0284 63.0987 -179.4784 60.541 -60.7836 -178.8234 -61.252 177.4234 59.3836 -177.7646 60.9108 -57.129 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 272 312 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 16878 LenP2D= 50219. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.69D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 Using GEDIIS/GDIIS optimizer. local minimum Step number 49 out of a maximum of 272 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00076 0.00156 0.00198 0.00300 0.00361 0.00372 0.00383 0.00410 0.00439 0.00475 0.00640 0.00834 0.01038 0.01189 0.01382 0.01840 0.01973 0.02126 0.02315 0.02388 0.02632 0.02670 0.02829 0.02941 0.03177 0.03380 0.03458 0.03577 0.03612 0.03794 0.04009 0.04086 0.04600 0.04697 0.04794 0.04843 0.04903 0.04937 0.05064 0.05196 0.05310 0.05474 0.05482 0.05568 0.05649 0.05744 0.06285 0.06752 0.08189 0.08285 0.08575 0.08697 0.09489 0.10220 0.10851 0.11482 0.12257 0.12593 0.13041 0.13620 0.14275 0.14547 0.14882 0.15327 0.15724 0.15854 0.15926 0.15996 0.16010 0.16014 0.16026 0.16030 0.16059 0.16084 0.16260 0.16435 0.16711 0.16843 0.17235 0.18093 0.19079 0.21469 0.21717 0.22222 0.22651 0.22957 0.23733 0.24031 0.24596 0.24844 0.25542 0.25606 0.25848 0.25977 0.27273 0.27805 0.28674 0.28733 0.29220 0.29380 0.29499 0.29733 0.30080 0.31420 0.31831 0.33183 0.33824 0.33907 0.33946 0.34022 0.34052 0.34064 0.34076 0.34095 0.34130 0.34173 0.34206 0.34223 0.34232 0.34246 0.34309 0.34341 0.34379 0.35111 0.35544 0.35624 0.35875 0.36329 0.36567 0.37810 0.38958 0.42451 0.44989 0.45128 0.45286 0.45452 0.45458 0.46477 0.47718 0.48597 0.49506 0.49880 0.50122 0.51578 0.53038 0.68752 0.89219 0.91263 0.93071 1.89392 RFO step: Lambda=-8.41754750D-08. 1 2 3 0.00202255 0.00000278 0.00000000 0.00000101 0.00000036 0.00000036 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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 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 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 2.85593 2.85124 2.39994 2.64093 1.88175 2.41006 2.35864 2.78593 2.59347 1.94199 2.59028 2.79788 1.93012 2.79131 2.48872 2.66299 1.92275 1.91875 2.63525 1.92340 1.93186 2.85444 2.87276 2.07336 2.84083 2.06978 2.93827 2.92374 2.08831 2.93101 2.09466 2.09777 2.92439 2.92425 2.09640 2.09073 2.08920 2.09300 2.08618 2.08945 2.09443 2.92397 2.08532 2.09085 2.91846 2.09553 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2.91842 2.09551 2.08813 2.92144 2.09418 2.09689 2.11118 2.11237 1.91726 2.15129 1.97603 2.12875 2.12043 2.06474 2.06780 2.07649 2.10274 2.08272 2.06143 2.09076 2.06585 2.04771 2.01342 1.95232 2.16303 2.05136 2.00611 2.00730 1.99133 2.06301 2.11710 2.01819 1.97182 1.82874 1.87238 1.91947 1.92168 1.94817 2.00671 1.88215 1.88817 1.91595 1.90238 1.86307 1.90960 1.95850 1.88351 1.93677 1.88919 1.88407 2.17142 2.08540 2.02637 2.15680 2.09196 2.03441 2.15751 1.91813 2.20733 1.94677 1.93566 1.93389 1.88425 1.88204 1.87868 1.94511 1.92754 1.93448 1.87045 1.90591 1.87801 1.94716 1.87135 1.88677 1.91833 1.94471 1.89315 1.98958 1.89510 1.89374 1.91953 1.88906 1.87329 1.95377 1.92165 1.92717 1.86295 1.91771 1.87806 1.89879 1.94762 1.96416 1.89118 1.89752 1.86265 2.19789 2.10631 1.97886 -0.00921 3.11152 1.87761 -2.31620 -0.24342 -1.50822 0.58116 2.65394 -0.21203 2.92963 -3.08857 0.05308 0.14027 -3.00914 3.01617 -0.13324 1.40609 -0.69511 -2.73299 -1.46935 2.71262 0.67475 2.87226 -1.32525 0.76829 0.14253 -2.98131 -2.71750 0.40746 0.13259 -3.02564 -2.64419 0.51307 0.07042 -3.05551 2.68605 -0.00579 -0.06296 -2.75480 1.47769 -1.66396 2.69118 -0.45048 -0.83388 2.30765 2.44486 -0.71834 -2.65175 0.46824 0.06518 -3.09802 -1.11196 1.03165 3.04064 3.13485 -1.00473 1.00426 0.98100 3.12461 -1.14959 -0.65438 2.49473 1.46968 -1.66439 -2.67523 0.47388 2.99926 -1.12626 0.94735 0.87387 3.03154 -1.17805 -1.16103 0.99664 3.07025 -1.00267 -3.10359 1.09424 3.11009 1.00917 -1.07618 1.04567 -1.05525 -3.14060 1.13915 -3.06704 -0.98741 -3.00165 -0.92464 1.15498 -0.93413 1.14288 -3.06068 1.16374 -2.97317 -0.94240 -3.04602 -0.89974 1.13102 -0.94690 1.19938 -3.05304 -2.79809 -0.72880 1.34255 1.35219 -2.86171 -0.79036 -0.68933 1.37996 -2.83187 1.12253 -0.99799 -3.01608 -0.98125 -3.10176 1.16332 -3.01275 1.14992 -0.86818 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000097 0.000012 0.009097 0.002023 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.284464e-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 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 1 2 3 3 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 13 14 14 14 15 15 15 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 11 12 16 18 46 17 18 13 16 32 17 21 39 24 25 25 49 50 25 51 52 12 16 26 18 27 14 17 28 15 29 30 19 20 31 33 34 35 36 37 38 22 40 41 23 42 43 24 44 45 47 48 1.5113 1.5088 1.27 1.3975 0.9958 1.2753 1.2481 1.4742 1.3724 1.0277 1.3707 1.4806 1.0214 1.4771 1.317 1.4092 1.0175 1.0154 1.3945 1.0178 1.0223 1.5105 1.5202 1.0972 1.5033 1.0953 1.5549 1.5472 1.1051 1.551 1.1084 1.1101 1.5475 1.5474 1.1094 1.1064 1.1056 1.1076 1.104 1.1057 1.1083 1.5473 1.1035 1.1064 1.5444 1.1089 1.105 1.546 1.1082 1.1096 1.1172 1.1178 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 18 13 13 16 17 17 21 24 25 25 49 25 25 51 1 1 12 12 16 1 1 11 11 18 6 6 6 14 14 17 13 13 13 15 15 29 14 14 14 19 19 20 2 2 6 4 4 7 3 3 5 15 15 15 33 33 34 15 15 15 36 36 37 7 7 7 22 22 40 21 21 21 23 23 42 22 22 22 24 24 44 8 8 8 23 23 47 8 8 9 3 6 6 6 7 7 7 8 9 9 9 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 46 16 32 32 21 39 39 25 49 50 50 51 52 52 16 26 16 26 26 18 27 18 27 27 14 17 28 17 28 28 15 29 30 29 30 30 19 20 31 20 31 31 6 11 11 7 13 13 5 12 12 33 34 35 34 35 35 36 37 38 37 38 38 22 40 41 40 41 41 23 42 43 42 43 43 24 44 45 44 45 45 23 47 48 47 48 48 9 10 10 109.857 123.2566 113.1919 121.9628 121.4941 118.2957 118.4746 118.9686 120.4843 119.329 118.113 119.7971 118.356 117.3272 115.3587 111.8449 123.9348 117.5338 114.948 115.0071 114.0966 118.1992 121.3058 115.6271 112.975 104.7817 107.2799 109.9899 110.1019 111.6097 114.9667 107.8457 108.1945 109.7739 108.9956 106.7437 109.4135 112.2118 107.9167 110.9694 108.2435 107.9497 124.4138 119.4927 116.0935 123.5755 119.8703 116.5528 123.6204 109.8982 126.4692 111.5394 110.9043 110.806 107.9606 107.8331 107.64 111.4506 110.4398 110.8376 107.1669 109.1984 107.6019 111.5704 107.2203 108.1016 109.9074 111.4253 108.4693 114.0001 108.5715 108.5031 109.986 108.2326 107.333 111.9402 110.097 110.4256 106.7332 109.8792 107.6096 108.7894 111.5957 112.5432 108.3544 108.7181 106.7192 125.924 120.6794 113.3896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 46 46 16 16 16 32 32 32 13 13 32 32 21 21 39 39 17 17 17 39 39 39 25 25 25 24 24 49 49 50 50 51 51 52 52 16 16 26 26 1 1 12 12 26 26 1 1 11 11 27 27 6 6 6 17 17 17 28 28 28 6 6 14 14 28 28 13 13 13 29 29 29 30 30 30 14 14 14 20 20 20 31 31 31 14 14 14 19 19 19 31 31 31 7 7 7 40 40 40 41 41 41 21 21 21 42 42 42 43 43 43 22 22 22 44 44 44 45 45 3 3 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 18 18 13 13 13 13 13 13 16 16 16 16 17 17 17 17 21 21 21 21 21 21 24 24 24 25 25 25 25 25 25 25 25 25 25 12 12 12 12 16 16 16 16 16 16 18 18 18 18 18 18 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 5 12 14 17 28 14 17 28 2 11 2 11 4 13 4 13 22 40 41 22 40 41 23 47 48 9 10 8 10 8 10 8 9 8 9 18 27 18 27 2 6 2 6 2 6 3 5 3 5 3 5 15 29 30 15 29 30 15 29 30 4 7 4 7 4 7 19 20 31 19 20 31 19 20 31 33 34 35 33 34 35 33 34 35 36 37 38 36 37 38 36 37 38 23 42 43 23 42 43 23 42 43 24 44 45 24 44 45 24 44 45 8 47 48 8 47 48 8 47 -0.528 178.2749 107.605 -132.6667 -13.9176 -86.5439 33.1844 151.9335 -12.2208 167.7874 -176.8634 3.1449 8.0365 -172.3914 172.7959 -7.6321 80.485 -39.9033 -156.6627 -84.248 155.3638 38.6043 164.7167 -75.7846 44.1697 8.1405 -170.8306 -155.7723 23.2636 7.5493 -173.4149 -151.5253 29.3825 4.0073 -175.0849 153.9004 -0.3184 -3.6316 -157.8504 84.6065 -95.4013 154.1285 -25.8793 -47.819 132.1731 140.0526 -41.187 -151.9448 26.8155 3.7148 -177.5248 -63.71 59.1061 174.2186 179.6035 -57.5804 57.5321 56.2057 179.0217 -65.8658 -37.2963 143.1149 84.4095 -95.1793 -153.0787 27.3325 171.8545 -64.5201 54.2875 50.0776 173.703 -67.4895 -66.5079 57.1175 175.9251 -57.4534 -177.8266 62.6913 178.1919 57.8188 -61.6633 59.9084 -60.4648 -179.9469 65.2649 -175.7316 -56.5778 -171.9846 -52.981 66.1728 -53.5232 65.4803 -175.3659 66.6516 -170.3729 -54.0225 -174.5494 -51.5739 64.7766 -54.2812 68.6943 -174.9553 -160.2856 -41.7369 76.9495 77.513 -163.9384 -45.252 -39.4606 79.088 -162.2255 64.3095 -57.1897 -172.8124 -56.2161 -177.7153 66.662 -172.6159 65.8849 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 0 0 0 0 0 330.1909999999998 AuxInfo=1/0/N:19,20,22,23,21,24,14,15,13,11,12,17,16,18,25,9,10,7,8,6,4,2,3,5,1/E:(1,2)(16,17)/CRV:12.3,13.3,14.3,15.3,19.2,21.1,22.1,24.1/rA:52OO1OO1O1NNN2NNCCCCCC3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1s11;s6;s13;s14;s2s6s11;s4s7s13;s3s5s12;s15;s15;s7;s21;s22;s8s23;s8s9s10;s11;s12;s13;s14;s14;s15;s6;s19;s19;s19;s20;s20;s20;s7;s21;s21;s22;s22;s23;s23;s3;s24;s24;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1963865 0.1239727 0.0854937 -14.02693 -14.01431 -13.99877 -13.98196 -13.92556 -10.04678 -9.99937 -9.98817 -9.97359 -9.97258 -9.96797 -9.94446 -9.91457 -9.90758 -9.90573 -9.89339 -9.88437 -9.88178 -9.86697 -9.86464 -1.05434 -1.02705 -0.96893 -0.96464 -0.95806 -0.88337 -0.86007 -0.84329 -0.77907 -0.77640 -0.74962 -0.70893 -0.69112 -0.68478 -0.64729 -0.63750 -0.62222 -0.59692 -0.57400 -0.56837 -0.54785 -0.53716 -0.52843 -0.51825 -0.50591 -0.50088 -0.48296 -0.48182 -0.47046 -0.46592 -0.44530 -0.43166 -0.42509 -0.42166 -0.41431 -0.41089 -0.40645 -0.40201 -0.39540 -0.39104 -0.38090 -0.37395 -0.37007 -0.35925 -0.35590 -0.35256 -0.34868 -0.34762 -0.34497 -0.33750 -0.33212 -0.32347 -0.32032 -0.31736 -0.29603 -0.29359 -0.29155 -0.28740 -0.28736 -0.28634 -0.27147 -0.27002 -0.25202 -0.23274 -0.22469 -0.20796 -0.20476 -0.20370 -0.19775 -0.16800 -0.15394 -0.06166 -0.02651 -0.01001 0.01973 0.04035 0.04832 0.05160 0.05395 0.05606 0.07861 0.08662 0.08731 0.09450 0.10567 0.11071 0.11441 0.11627 0.12044 0.12337 0.12716 0.13327 0.13772 0.14212 0.14356 0.14833 0.15269 0.15792 0.16415 0.17057 0.17110 0.17341 0.18171 0.18423 0.19253 0.19315 0.19638 0.19964 0.20400 0.20824 0.21301 0.21451 0.22730 0.23107 0.23617 0.24237 0.24723 0.24945 0.25496 0.26102 0.26380 0.26773 0.27120 0.27789 0.28272 0.28751 0.29346 0.30615 0.30819 0.31069 0.31390 0.31837 0.32378 0.32918 0.33467 0.33918 0.34070 0.34370 0.35341 0.35528 0.36560 0.36850 0.37323 0.37534 0.38200 0.38607 0.38994 0.39707 0.40337 0.41067 0.42108 0.42924 0.43635 0.44307 0.44827 0.45075 0.45500 0.46800 0.47442 0.47774 0.48784 0.49067 0.49859 0.50265 0.50790 0.50984 0.52383 0.53709 0.54366 0.55436 0.55625 0.56755 0.58158 0.58540 0.59697 0.59815 0.61940 0.63208 0.63596 0.64878 0.65433 0.66455 0.66771 0.69491 0.71484 0.72517 0.73791 0.74787 0.75640 0.77373 0.78737 0.79071 0.80235 0.80654 0.81451 0.82154 0.83968 0.84669 0.86313 0.86743 0.88105 0.88341 0.89447 0.90200 0.91020 0.91237 0.92411 0.93010 0.94446 0.95399 0.95581 0.97012 0.97446 0.98180 0.98891 1.00387 1.02051 1.02291 1.04475 1.05731 1.06430 1.06830 1.08897 1.09627 1.11016 1.11719 1.13357 1.13980 1.14305 1.15811 1.16199 1.17232 1.18702 1.20293 1.21823 1.24952 1.26241 1.27749 1.29820 1.32120 1.33221 1.33669 1.36899 1.41977 1.42806 1.44945 1.49858 1.53836 1.55278 1.57301 1.64979 1.67118 1.69541 1.77310 22.32245 22.42826 22.44836 22.47962 22.52896 22.55561 22.56633 22.60456 22.61501 22.63060 22.64111 22.66589 22.67233 22.68921 22.70700 31.44371 31.50194 31.50882 31.51439 31.60054 41.43009 41.49717 41.51635 41.55567 41.59117 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 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0.06085 0.58000 -0.28463 -0.28795 0.26170 -0.08058 0.01355 0.00918 0.03441 0.02217 0.05403 -0.07321 0.00084 0.00234 -0.00133 0.00275 -0.01129 0.00003 -0.00240 -0.01306 -0.00092 -0.00158 0.00168 0.00450 0.01549 -0.00054 0.00736 -0.04542 -0.00227 0.01203 0.00372 -0.00483 0.00048 0.00217 -0.00106 0.00326 -0.00550 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 1 -0.6362 -3.4403 1.0805 3.6616 -88.6531 -142.3096 -158.6943 2.3065 4.5805 -2.1209 41.2326 -12.4239 -28.8087 2.3065 4.5805 -2.1209 183.7610 -41.5996 -5.7835 42.3995 156.9377 44.9885 -11.8151 21.9741 9.9610 20.9850 -6960.3640 -6053.9615 -1157.0685 6.9435 498.9369 72.3424 105.0901 -3.2858 8.4915 -1901.0421 -1767.1481 -1131.9098 63.0826 44.0107 -85.7902 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 0 0 0 0 0 0 0 0 0 0 0 0 0 330.1909999999998 AuxInfo=1/0/N:19,20,22,23,21,24,14,15,13,11,12,17,16,18,25,9,10,7,8,6,4,2,3,5,1/E:(1,2)(16,17)/CRV:12.3,13.3,14.3,15.3,19.2,21.1,22.1,24.1/rA:52OO1OO1O1NNN2NNCCCCCC3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1s11;s6;s13;s14;s2s6s11;s4s7s13;s3s5s12;s15;s15;s7;s21;s22;s8s23;s8s9s10;s11;s12;s13;s14;s14;s15;s6;s19;s19;s19;s20;s20;s20;s7;s21;s21;s22;s22;s23;s23;s3;s24;s24;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1801187 0.1553678 0.1028210 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= 288 288 289 289 289 MxSgAt= 52 MxSgA2= 52. 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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 52 52 52 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= 20910 NPrTT= 105717 LenC2= 17471 LenP2D= 52163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.76D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 282 282 284 284 284 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1235.38991322340 -1235.47436238863 -0.084449165231 -1235.54715157774 -0.072789189111 -1232.79333492837 2.753816649368 -1235.79555710117 -3.002222172794 -1235.86431677060 -0.068759669433 -1235.97627500837 -0.111958237766 -1236.06431713615 -0.088042127784 -1236.07401052630 -0.009693390145 -1236.07593607824 -0.001925551948 -1236.07609956326 -0.000163485015 -1236.07610898861 -0.000009425346 -1236.07626023329 -0.000151244684 -1236.07625894149 0.000001291800 -1236.07626096579 -0.000002024302 -1236.07626102508 -0.000000059289 -1236.07626107021 -0.000000045129 -1236.07626107500 -0.000000004795 -1236.07626107519 -0.000000000182 -1236.07626107524 -0.000000000053 -1236.07626107532 -0.000000000082 -1236.07626108 21 1.232024462902e+03 -7.440761721529e+03 2.697883551924e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134298. IVT= 300158 IEndB= 300158 NGot= 2818572288 MDV= 1743624151 LenX= 1743624151 LenY= 1743531294 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= 46360 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.50290472e-01 -1.35350440e+00 4.25109175e-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 40 41 42 43 44 45 46 47 48 49 50 51 52 8 8 8 8 8 7 7 7 7 7 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 1 1 1 1 1 1 1 1 1 1 0.047025106 0.035024985 0.017326704 0.043708816 -0.018590763 0.030348166 -0.023766204 -0.020172838 0.002465708 -0.002287210 0.024505335 -0.043984609 0.002753746 0.042968396 -0.006965944 -0.011366142 0.011783724 0.013170381 -0.016480241 0.001497457 -0.003432161 -0.010925692 -0.008590992 -0.004146738 0.027899692 -0.006671721 0.007625920 -0.006595248 0.026914905 -0.002861836 -0.019878350 -0.017372836 -0.006296202 -0.014403224 -0.020582459 -0.007153995 -0.000581276 -0.004450865 -0.000876180 -0.010427389 0.001370009 -0.002857394 0.006332929 -0.005336185 0.006042190 -0.034646663 -0.001988370 -0.025808475 0.021316483 -0.032228457 0.039924700 0.008549559 -0.007085780 -0.002380073 0.000434371 0.001191233 -0.006084820 -0.002619403 0.004523619 0.005968958 0.006655509 -0.003348018 -0.007952761 0.000807771 0.002232913 0.003751178 -0.001780085 0.001467784 -0.003785567 -0.008598562 0.004698492 0.000525547 -0.008895574 0.006766319 -0.002294952 -0.006544084 0.004491742 0.007829378 0.004830953 -0.004594887 -0.008643804 0.001682227 -0.000423271 0.006324876 -0.000933429 0.002378736 -0.007904286 0.002867813 -0.005398723 0.001058289 -0.001342935 0.008328187 0.000127539 -0.001964862 0.002384542 -0.003967746 -0.003953059 0.000109323 -0.007026619 -0.004535094 0.000023064 0.004538184 0.002061509 -0.007199950 -0.000312604 0.005439024 0.004005991 0.003013924 -0.004483640 -0.001266339 0.004813021 0.003390011 -0.006611246 -0.000778886 -0.001220809 0.001690146 0.005292391 -0.003184005 0.000902391 -0.005582215 0.004162605 -0.008220850 -0.001166548 0.006102327 -0.001259601 -0.005959358 0.000331448 0.005332370 0.001427956 -0.004598451 0.003366519 0.003937832 0.003715871 -0.009556585 0.001039230 -0.008084579 0.009589092 -0.002680946 0.010888628 -0.005761181 -0.007054861 0.006243738 -0.004993585 0.010837155 0.002074667 0.000507362 0.000679738 -0.002704433 -0.001824825 -0.000650403 0.000101980 0.001309612 0.000297644 -0.002576142 -0.005833921 0.000243379 0.047025106 0.012403745 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1236.12263561554 -1236.12266640329 -0.000030787754 -1236.12266571563 0.000000687662 -1236.12266660324 -0.000000887610 -1236.12266665779 -0.000000054553 -1236.12266667443 -0.000000016638 -1236.12266667550 -0.000000001065 -1236.12266667560 -0.000000000104 -1236.12266667558 0.000000000015 -1236.12266668 9 1.230353963333e+03 -7.520993913930e+03 2.738707571223e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1089134298. IVT= 300158 IEndB= 300158 NGot= 2818572288 MDV= 1743624151 LenX= 1743624151 LenY= 1743531294 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= 46360 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 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 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 V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.833081 -18.812730 -18.788390 -18.744000 -18.740720 -14.037282 -14.034995 -14.000479 -13.980798 -13.940986 -10.060545 -10.015014 -10.005675 -9.994983 -9.988952 -9.980789 -9.955562 -9.932687 -9.908825 -9.901816 -9.900455 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149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13264 0.85895 0.97713 0.95196 1.13922 1.16741 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-0.03009 0.01731 0.02982 0.04112 0.04282 0.04521 0.05900 0.06441 0.08765 0.08820 0.09587 0.10228 0.10601 0.10815 0.11499 0.11906 0.12294 0.12363 0.12530 0.12972 0.13194 0.13678 0.14406 0.14873 0.15447 0.15758 0.16106 0.16358 0.17160 0.17449 0.17701 0.17794 0.18130 0.18909 0.19114 0.19166 0.19716 0.20074 0.20841 0.20932 0.21504 0.22655 0.23004 0.23285 0.23400 0.24235 0.25300 0.25451 0.26060 0.26495 0.26609 0.27712 0.27932 0.28239 0.28808 0.29183 0.30581 0.31240 0.31543 0.32400 0.32507 0.33070 0.33498 0.33787 0.34481 0.34556 0.34850 0.35666 0.36182 0.36543 0.37205 0.38496 0.39086 0.39359 0.39598 0.39761 0.40799 0.41065 0.42288 0.43104 0.43366 0.43825 0.44635 0.44902 0.45268 0.45855 0.46390 0.47157 0.47433 0.47831 0.49052 0.49926 0.50151 0.50339 0.51502 0.52822 0.53191 0.54091 0.54899 0.55290 0.57116 0.58063 0.59541 0.61119 0.61869 0.64534 0.64622 0.66400 0.67326 0.68780 0.69626 0.70482 0.72007 0.73127 0.74078 0.74483 0.75589 0.76419 0.77364 0.79346 0.80307 0.80590 0.81268 0.82457 0.83445 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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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S 1.13276 0.85890 0.97845 0.97950 1.02112 1.26865 1.00946 0.30952 0.44579 0.28067 1.13253 0.85916 0.97355 0.86907 1.03367 1.28127 1.05642 0.38650 0.42360 0.24651 1.13238 0.85935 0.95657 0.88740 1.23327 1.14618 1.06201 0.47701 0.36954 0.28651 1.13251 0.85921 0.96971 0.86209 1.21167 1.09087 1.07806 0.43932 0.37468 0.26999 1.13256 0.85912 0.98163 0.84845 1.03268 1.13084 1.20505 0.34466 0.30820 0.36873 1.15919 0.83109 0.82769 0.71992 1.14751 0.96093 0.99773 0.47771 0.13180 0.12656 1.15918 0.83111 0.82811 0.70703 1.01513 1.09196 0.99813 0.20816 0.32624 0.17999 1.15966 0.83052 0.86965 0.72069 1.06609 0.90190 0.97981 0.29396 0.01459 0.28273 1.15908 0.83142 0.81866 0.72062 0.95249 1.08686 1.10915 0.19757 0.38610 0.40281 1.15909 0.83133 0.81996 0.74421 0.98427 0.96115 1.20238 0.23622 0.16740 0.55036 1.17445 0.81388 0.76576 0.61139 0.77265 0.90450 0.88131 0.08429 0.10601 0.07451 1.17437 0.81402 0.76344 0.58374 0.82416 0.91147 0.85286 0.10542 0.11847 0.03156 1.17431 0.81400 0.72721 0.64709 0.90192 0.76965 0.93725 0.11790 0.02447 0.11299 1.17434 0.81412 0.72672 0.62958 0.85369 0.88987 0.90527 0.06499 0.16351 0.15841 1.17434 0.81416 0.72474 0.54558 0.84961 0.90747 0.84850 0.01076 0.10466 0.01359 1.17450 0.81415 0.79320 0.22182 0.75465 0.89333 0.85411 0.16718 0.05670 0.03672 1.17453 0.81396 0.78522 0.27115 0.83151 0.78028 0.86922 0.09417 0.10841 0.06106 1.17465 0.81403 0.81254 0.20549 0.76626 0.88121 0.79108 0.16612 0.11512 0.06022 1.17427 0.81430 0.72456 0.70296 0.88305 0.90102 0.91479 0.17281 0.20408 0.23242 1.17425 0.81433 0.72353 0.70375 0.92049 0.91067 0.87587 0.24168 0.21666 0.15629 1.17434 0.81424 0.73370 0.63810 0.83317 0.92441 0.87039 0.08394 0.15951 0.16279 1.17428 0.81424 0.72534 0.61803 0.87697 0.90748 0.87883 0.10644 0.15257 0.11757 1.17433 0.81417 0.72727 0.61405 0.89220 0.87378 0.88267 0.13781 0.13648 0.12530 1.17434 0.81426 0.72984 0.65302 0.85578 0.84549 0.92480 0.15731 0.07722 0.21104 1.17448 0.81458 0.78529 0.18581 0.81390 0.88331 0.81869 0.10247 0.04695 0.16001 0.50714 0.20944 0.50782 0.21859 0.51029 0.22287 0.51170 0.27114 0.51148 0.28877 0.51621 0.26477 0.48173 0.17521 0.51168 0.27465 0.51093 0.27160 0.51014 0.28471 0.50944 0.22526 0.51087 0.27601 0.51048 0.29786 0.49647 0.19582 0.51019 0.24046 0.51500 0.28197 0.51304 0.29456 0.50741 0.21787 0.51347 0.30387 0.51461 0.29887 0.47088 0.14091 0.51281 0.29700 0.51279 0.29295 0.49393 0.20062 0.49572 0.17320 0.49646 0.21653 0.47881 0.15347 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 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O N N N N N 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 H H H H H H H H H H -0.284820 -0.262280 -0.410218 -0.288098 -0.211912 -0.380112 -0.345044 -0.119609 -0.664751 -0.656352 -0.188761 -0.179509 -0.226779 -0.380497 0.006595 0.233651 0.210494 0.213290 -0.724255 -0.737534 -0.394585 -0.371760 -0.378047 -0.443109 0.214496 0.283416 0.273595 0.266850 0.217164 0.199748 0.219020 0.343063 0.213666 0.217466 0.205143 0.265301 0.213120 0.191655 0.307708 0.249344 0.203028 0.192405 0.274726 0.182661 0.186519 0.388211 0.190192 0.194260 0.305448 0.331079 0.287004 0.367716 0.00000 9.09452180e-01 -4.58973241e-01 -6.85190535e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.3116 -1.1666 -1.7416 3.1205 -123.0013 -132.4812 -162.7181 1.1004 9.8051 -9.6290 16.3989 6.9190 -23.3179 1.1004 9.8051 -9.6290 127.8213 63.3632 -46.3221 37.9416 63.3652 9.2711 7.6603 54.3239 -58.8450 55.4250 -6120.1653 -5651.2324 -1741.9140 -91.7099 505.9780 -241.9645 -321.3995 340.9388 -55.5984 -2009.8343 -1366.2654 -1100.8264 61.6802 302.6717 -155.9968 0 -1236.1226667 6.183E-9 2.204E-5 12.1921716,5.1441009,-17.3362725,0.8181063,7.2898427,-7.158943 C01 [X(C15H27N5O5)] 0.9094522 -0.4589732 -0.6851905 @ -0.000122121 -0.000060917 -0.000041940 -0.000013859 0.000023230 -0.000023564 -0.000004241 0.000002398 -0.000025615 -0.000025987 -0.000038288 -0.000005964 0.000004311 -0.000000833 -0.000009551 0.000073071 -0.000012616 -0.000055963 0.000029935 -0.000014964 0.000002236 0.000009672 0.000048722 0.000014553 0.000006068 -0.000000420 0.000010088 0.000003600 -0.000008875 -0.000030793 0.000063059 0.000078339 0.000025411 0.000033918 0.000000037 0.000034940 -0.000012807 0.000015020 -0.000000632 -0.000033231 -0.000011965 0.000016359 0.000016943 -0.000003075 -0.000004857 0.000023897 -0.000014114 0.000004702 0.000024624 0.000076462 0.000047331 0.000002885 -0.000033277 0.000023871 -0.000008120 -0.000004758 0.000003308 0.000006394 -0.000003136 0.000005724 -0.000009781 -0.000006457 0.000000607 -0.000000851 -0.000007711 -0.000007686 -0.000005276 0.000018881 0.000004718 0.000036438 -0.000032460 -0.000013607 -0.000024248 -0.000041661 -0.000015488 -0.000002812 -0.000010095 -0.000007348 -0.000009245 0.000006197 -0.000006813 -0.000000505 -0.000004712 -0.000003564 0.000001575 0.000000648 0.000005383 0.000006691 0.000009928 0.000007180 0.000000086 -0.000002800 0.000000247 -0.000025635 -0.000007063 0.000032403 -0.000000497 -0.000003237 0.000006602 0.000002589 0.000000346 0.000001159 0.000002831 0.000003516 0.000005671 -0.000009850 -0.000001989 -0.000001781 0.000003860 0.000000662 0.000001973 -0.000002021 0.000006132 0.000004474 -0.000006292 -0.000010739 -0.000005810 0.000006372 -0.000007144 -0.000001651 -0.000005849 0.000006449 0.000005301 0.000001206 0.000009137 0.000010820 -0.000002143 -0.000004638 -0.000001644 0.000002458 -0.000007405 0.000002823 -0.000002288 -0.000000266 -0.000001945 -0.000000249 0.000002003 -0.000002585 -0.000015944 -0.000001604 0.000006681 -0.000014960 0.000015825 -0.000007258 0.000000490 -0.000002825 -0.000000414 -0.000000854 0.000016902 -0.000013831 0.000001741 0.000001500 0.000000339 -0.000005043 0.000017711 0.000005402 330.1909999999998 AuxInfo=1/0/N:19,20,22,23,21,24,14,15,13,11,12,17,16,18,25,9,10,7,8,6,4,2,3,5,1/E:(1,2)(16,17)/CRV:12.3,13.3,14.3,15.3,19.2,21.1,22.1,24.1/rA:52OO1OO1O1NNN2NNCCCCCC3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1s11;s6;s13;s14;s2s6s11;s4s7s13;s3s5s12;s15;s15;s7;s21;s22;s8s23;s8s9s10;s11;s12;s13;s14;s14;s15;s6;s19;s19;s19;s20;s20;s20;s7;s21;s21;s22;s22;s23;s23;s3;s24;s24;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000123985 EM64L-G09RevD.01 27-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 150 C1[X(C15H27N5O5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 330.1909999999998 0 1 AuxInfo=1/0/N:19,20,22,23,21,24,14,15,13,11,12,17,16,18,25,9,10,7,8,6,4,2,3,5,1/E:(1,2)(16,17)/CRV:12.3,13.3,14.3,15.3,19.2,21.1,22.1,24.1/rA:52OO1OO1O1NNN2NNCCCCCC3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1s11;s6;s13;s14;s2s6s11;s4s7s13;s3s5s12;s15;s15;s7;s21;s22;s8s23;s8s9s10;s11;s12;s13;s14;s14;s15;s6;s19;s19;s19;s20;s20;s20;s7;s21;s21;s22;s22;s23;s23;s3;s24;s24;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7099.inp" -scrdir="/scratch/" chk=000123985-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 000123985 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 16 16 16 16 16 14 14 14 14 14 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 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 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 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 2 2 2 2 2 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 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 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| 0.000152 0.000050 0.087951 0.023985 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.355264e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2315.8097545341 304 708 304 96 96 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 52 52 52 1.00e+00 60 F C15H27N5O5 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 0 0 0 0 0 0 0 0 0 0 0 0 0 330.1909999999998 AuxInfo=1/0/N:19,20,22,23,21,24,14,15,13,11,12,17,16,18,25,9,10,7,8,6,4,2,3,5,1/E:(1,2)(16,17)/CRV:12.3,13.3,14.3,15.3,19.2,21.1,22.1,24.1/rA:52OO1OO1O1NNN2NNCCCCCC3C3C3CCCCCCC3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s1;s1s11;s6;s13;s14;s2s6s11;s4s7s13;s3s5s12;s15;s15;s7;s21;s22;s8s23;s8s9s10;s11;s12;s13;s14;s14;s15;s6;s19;s19;s19;s20;s20;s20;s7;s21;s21;s22;s22;s23;s23;s3;s24;s24;s9;s9;s10;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1801188 0.1553678 0.1028210 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= 20910 NPrTT= 105717 LenC2= 17471 LenP2D= 52163. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 304 RedAO= T EigKep= 1.76D-03 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 284 287 288 288 288 MxSgAt= 52 MxSgA2= 52. 1 Closed 1 0 1 -1235.46634618856 -1235.55221505450 -0.085868865944 -1235.61896644722 -0.066751392716 -1233.09022189211 2.528744555109 -1235.82242281211 -2.732200920005 -1234.35778426831 1.464638543805 -1235.98456957608 -1.626785307769 -1235.97335419714 0.011215378940 -1236.10477407307 -0.131419875936 -1236.12044646400 -0.015672390927 -1236.12244885301 -0.002002389008 -1236.12268300603 -0.000234153027 -1236.12271671300 -0.000033706968 -1236.12272601778 -0.000009304779 -1236.12267931023 0.000046707547 -1236.12267807639 0.000001233849 -1236.12268044910 -0.000002372719 -1236.12268229799 -0.000001848886 -1236.12268273993 -0.000000441941 -1236.12268276456 -0.000000024630 -1236.12268276496 -0.000000000396 -1236.12268276498 -0.000000000019 -1236.12268276504 -0.000000000063 -1236.12268277 23 1.230353939787e+03 -7.520993971817e+03 2.738707594731e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 300058 IEndB= 300058 NGot= 939524096 MDV= 939333399 LenX= 939333399 LenY= 939240542 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 52. Will process 53 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11 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= 939523268 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 700000000 NMat= 159 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 159 NMatS0= 159 NMatT0= 0 NMatD0= 159 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 159 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 156 vectors produced by pass 0 Test12= 2.00D-14 1.00D-09 XBig12= 2.96D+02 6.64D+00. AX will form 156 AO Fock derivatives at one time. 156 vectors produced by pass 1 Test12= 2.00D-14 1.00D-09 XBig12= 2.18D+02 3.28D+00. 156 vectors produced by pass 2 Test12= 2.00D-14 1.00D-09 XBig12= 4.39D-01 7.28D-02. 156 vectors produced by pass 3 Test12= 2.00D-14 1.00D-09 XBig12= 3.11D-04 1.16D-03. 89 vectors produced by pass 4 Test12= 2.00D-14 1.00D-09 XBig12= 3.43D-08 1.71D-05. 5 vectors produced by pass 5 Test12= 2.00D-14 1.00D-09 XBig12= 2.76D-12 1.43D-07. 3 vectors produced by pass 6 Test12= 2.00D-14 1.00D-09 XBig12= 8.68D-16 2.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 721 with 159 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 218.510 -4.222 241.448 -1.908 -6.530 193.192 308.543 -2.797 391.407 -0.004 -11.775 390.841 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8323.500S 2017-08-27T06:21:45.000+02:00 -18.83309 -18.81274 -18.78839 -18.74401 -18.74072 -14.03727 -14.03500 -14.00046 -13.98079 -13.94097 -10.06055 -10.01502 -10.00566 -9.99499 -9.98897 -9.98077 -9.95556 -9.93269 -9.90883 -9.90182 -9.90046 -9.88421 -9.88146 -9.87956 -9.87125 -1.03988 -1.00095 -0.95972 -0.95753 -0.95000 -0.87357 -0.85736 -0.85110 -0.77653 -0.77300 -0.73772 -0.70832 -0.69473 -0.68655 -0.65298 -0.64037 -0.60718 -0.59549 -0.57705 -0.56556 -0.55117 -0.53915 -0.52973 -0.51867 -0.50580 -0.49880 -0.48120 -0.47721 -0.46461 -0.46367 -0.43667 -0.43237 -0.42636 -0.42111 -0.41863 -0.41216 -0.40456 -0.40175 -0.39873 -0.38859 -0.38342 -0.37757 -0.37096 -0.36215 -0.35776 -0.35544 -0.35140 -0.34022 -0.33835 -0.33430 -0.33089 -0.32921 -0.31705 -0.31338 -0.31064 -0.29608 -0.29520 -0.28324 -0.28239 -0.28012 -0.27829 -0.27692 -0.26533 -0.24761 -0.23157 -0.22491 -0.21425 -0.20773 -0.20686 -0.17880 -0.16359 -0.09099 -0.05900 -0.03009 0.01731 0.02983 0.04111 0.04281 0.04521 0.05901 0.06442 0.08765 0.08820 0.09588 0.10228 0.10601 0.10815 0.11499 0.11906 0.12295 0.12363 0.12530 0.12973 0.13193 0.13678 0.14407 0.14874 0.15449 0.15760 0.16105 0.16358 0.17160 0.17449 0.17703 0.17794 0.18130 0.18909 0.19115 0.19166 0.19716 0.20074 0.20841 0.20931 0.21505 0.22655 0.23003 0.23285 0.23400 0.24236 0.25302 0.25451 0.26062 0.26499 0.26606 0.27712 0.27932 0.28243 0.28809 0.29185 0.30582 0.31232 0.31543 0.32398 0.32506 0.33071 0.33499 0.33786 0.34481 0.34558 0.34849 0.35668 0.36179 0.36543 0.37203 0.38497 0.39087 0.39359 0.39598 0.39761 0.40800 0.41066 0.42288 0.43104 0.43363 0.43826 0.44638 0.44903 0.45269 0.45852 0.46389 0.47157 0.47433 0.47831 0.49052 0.49926 0.50153 0.50338 0.51502 0.52820 0.53189 0.54089 0.54899 0.55291 0.57118 0.58062 0.59541 0.61121 0.61866 0.64534 0.64622 0.66399 0.67327 0.68779 0.69630 0.70481 0.72007 0.73128 0.74077 0.74482 0.75590 0.76420 0.77364 0.79346 0.80308 0.80591 0.81269 0.82457 0.83445 0.84827 0.85593 0.86962 0.87458 0.88029 0.89367 0.90628 0.91223 0.92291 0.92747 0.93441 0.94904 0.95256 0.96008 0.96334 0.98097 0.98733 0.99853 1.01425 1.02652 1.04990 1.06264 1.07021 1.07855 1.08636 1.09593 1.10432 1.11261 1.12610 1.12915 1.14109 1.15387 1.16111 1.19419 1.19892 1.20834 1.22106 1.23616 1.26134 1.27647 1.30318 1.32306 1.33212 1.34458 1.36220 1.40315 1.43609 1.45410 1.46610 1.50850 1.53447 1.55106 1.65620 1.68597 1.71743 1.74118 22.28804 22.40476 22.42493 22.43417 22.51186 22.54503 22.55699 22.58241 22.59524 22.62436 22.64641 22.64997 22.66307 22.68350 22.68516 31.44616 31.48680 31.49522 31.51562 31.58397 41.42478 41.46321 41.51202 41.56153 41.56859 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 40 41 42 43 44 45 46 47 48 49 50 51 52 O O O O O N N N N N 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 H H H H H H H H H H -0.284823 -0.262240 -0.410206 -0.288166 -0.211925 -0.380009 -0.345009 -0.119636 -0.664844 -0.656436 -0.188844 -0.179586 -0.226698 -0.380604 0.006595 0.233502 0.210546 0.213317 -0.724324 -0.737452 -0.394508 -0.371930 -0.377937 -0.443144 0.214696 0.283439 0.273707 0.266854 0.217186 0.199770 0.219030 0.343026 0.213680 0.217486 0.205167 0.265292 0.213097 0.191635 0.307677 0.249345 0.203011 0.192426 0.274740 0.182622 0.186527 0.388216 0.190160 0.194260 0.305442 0.331070 0.286999 0.367805 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 23 24 25 O O O O O N N N N N C C C C C C C C C C C C C C C -0.284823 -0.262240 -0.021990 -0.288166 -0.211925 -0.036983 -0.037332 -0.119636 -0.028332 -0.001632 0.094595 0.094120 0.040156 0.036351 0.225625 0.233502 0.210546 0.213317 -0.087991 -0.067429 0.057847 0.095236 -0.008788 -0.058725 0.214696 0.00000 -7.42475582e-01 -7.86254386e-01 5.81102782e-01 2.18510166e+02 -4.22220162e+00 2.41447768e+02 -1.90845679e+00 -6.53005188e+00 1.93191670e+02 -6.3592 -2.4260 -0.0003 0.0003 0.0004 4.0942 15.4512 16.1888 24.6443 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.3113 15.6575 24.5862 35.8515 42.3734 44.3647 46.6194 56.9913 59.7199 71.4309 81.4242 82.3541 107.3321 110.6348 143.7683 153.9172 163.3836 182.4574 195.8610 209.7159 219.0309 229.1461 230.0874 244.1461 268.7834 287.9096 292.1541 313.3523 338.4321 344.5631 361.3989 372.7323 392.8204 395.1069 419.6289 421.9086 428.1810 471.1464 478.7252 514.1251 536.9964 552.2270 558.4807 580.6783 600.5240 619.3700 653.2009 669.4264 687.7680 694.8205 699.7382 708.0019 737.1854 747.6851 778.6967 814.6903 822.9340 833.0050 839.3597 851.9587 885.3876 904.4291 922.7830 938.6792 950.2821 953.6801 960.3985 975.2600 979.6223 1000.6772 1029.9044 1040.4975 1047.4496 1076.4433 1084.8855 1088.3308 1097.2137 1103.1981 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2.5852 1.9455 2.8899 2.1899 4.8665 1.4330 2.1845 1.9023 2.4506 1.7177 4.1766 4.0663 3.3571 1.5762 9.5317 2.9032 4.1223 3.0152 2.2618 2.0174 2.8203 5.0332 1.1952 2.8026 2.4147 1.5244 1.7738 2.6715 2.4024 2.1628 1.4678 2.3595 2.1979 2.5565 2.1979 1.9705 1.3152 2.3501 1.9041 2.2370 2.2778 2.1628 1.7708 1.2835 1.7160 1.3517 1.3699 1.3482 1.3989 1.5658 1.3258 1.3327 1.2045 1.6971 1.4305 1.2315 1.6367 1.3649 1.5069 1.3616 1.3563 1.4619 1.2121 1.2105 2.5801 4.4871 1.0867 1.1196 1.1259 1.0875 1.0665 1.0481 1.0863 1.0688 2.0661 1.4107 1.3096 9.3428 1.1835 2.5592 2.1911 3.2390 6.6612 1.0548 1.1012 1.0382 1.0537 1.0454 1.0605 1.0779 1.0649 1.0633 1.0943 1.0980 1.0919 1.0984 1.0988 1.0987 1.0991 1.1025 1.0994 1.0900 1.0905 1.0770 1.0488 1.0643 1.0776 1.0455 1.1007 1.1026 0.0009 0.0007 0.0023 0.0074 0.0057 0.0054 0.0039 0.0104 0.0100 0.0125 0.0190 0.0202 0.0340 0.0293 0.0347 0.0672 0.0596 0.0603 0.0914 0.0326 0.1019 0.0586 0.1002 0.0591 0.0917 0.1314 0.3401 0.1733 0.1045 0.2623 0.1865 0.3362 0.1329 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