Gaussian 09 GINC-KIMIK2124 CBGUSER 000032947 EM64L-G09RevD.01 3-May-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 298.2301999999998 0 1 AuxInfo=1/0/N:23,24,17,18,21,22,19,20,11,14,15,12,13,10,16,7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:49OO1NCC3C3C3C3C3CCC3C3C3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s2s4;s3;s10;s5;s6;s7;s8;s1s11;s3;s3;s12;s13;s14s19;s15s20;s17;s18;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12340.inp" -scrdir="/scratch/" chk=000032947.chk nprocshared=8 mem=31GB #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 000032947 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 16 16 14 12 12 12 12 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 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 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 (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 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 24 24 9 16 9 10 17 18 5 6 9 25 7 12 8 13 8 14 15 11 26 27 16 28 29 19 30 20 31 21 32 22 33 34 35 23 36 37 24 38 39 21 40 22 41 42 43 44 45 46 47 48 49 1.3635 1.4311 1.2236 1.4579 1.4641 1.464 1.5186 1.5187 1.4945 1.0964 1.4134 1.3852 1.4134 1.3854 1.4474 1.3852 1.3852 1.5253 1.0978 1.0948 1.5227 1.0976 1.0943 1.3959 1.0844 1.3961 1.0843 1.3981 1.0849 1.3979 1.085 1.0964 1.0962 1.5193 1.0927 1.0971 1.5193 1.0948 1.0974 1.4049 1.0868 1.4051 1.0868 1.0869 1.087 1.096 1.0943 1.0955 1.0961 1.0944 1.0954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A91 9 10 10 17 5 5 5 6 6 9 4 4 7 4 4 8 5 5 8 6 6 7 1 1 2 3 3 3 11 11 26 10 10 10 16 16 28 5 5 19 6 6 20 7 7 21 8 8 22 1 1 1 11 11 34 3 3 3 23 23 36 3 3 3 24 24 38 12 12 21 13 13 22 14 14 19 15 15 20 17 17 17 44 44 45 18 18 18 47 47 48 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 17 18 18 6 9 25 9 25 25 7 12 12 8 13 13 8 14 14 7 15 15 2 4 4 11 26 27 26 27 27 16 28 29 28 29 29 19 30 30 20 31 31 21 32 32 22 33 33 11 34 35 34 35 35 23 36 37 36 37 37 24 38 39 38 39 39 21 40 40 22 41 41 19 42 42 20 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.4416 110.6229 110.6307 110.2735 101.7235 112.3831 108.2907 112.3868 110.329 111.2887 110.3956 128.2734 121.3271 110.3907 128.2794 121.3258 108.7437 120.5785 130.6777 108.746 120.5764 130.6775 126.4141 109.5266 124.0593 110.3099 111.4137 111.37 110.0798 105.9635 107.529 111.5298 110.8662 112.9245 109.4901 105.343 106.4089 118.0642 121.3225 120.6133 118.0639 121.4111 120.525 118.2947 121.6392 120.066 118.308 121.6285 120.0634 108.8666 109.2565 109.1188 110.1821 110.1384 109.2569 111.1839 111.5025 112.0944 104.0526 109.9297 107.7286 111.1834 110.5952 111.9401 105.6586 109.5859 107.6279 120.798 119.6998 119.5022 120.7864 119.706 119.5076 120.936 119.6145 119.4494 120.9382 119.6135 119.4482 109.5846 112.4886 111.7986 106.4298 107.2697 108.9996 109.4432 112.5465 111.8924 106.3378 107.1852 109.1488 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 D128 D129 16 16 9 9 9 17 17 17 18 18 18 10 10 10 18 18 18 10 10 10 17 17 17 6 6 9 9 25 25 5 5 9 9 25 25 5 5 6 6 25 25 4 4 12 12 4 4 7 7 4 4 13 13 4 4 8 8 5 5 14 14 5 5 8 8 6 6 7 7 3 3 3 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 5 5 30 30 6 6 31 31 7 7 32 32 8 8 33 33 3 3 3 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 12 12 40 40 13 13 41 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 9 9 16 16 16 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 22 2 4 11 34 35 11 26 27 11 26 27 23 36 37 23 36 37 24 38 39 24 38 39 7 12 7 12 7 12 8 13 8 13 8 13 1 2 1 2 1 2 8 14 8 14 19 30 19 30 7 15 7 15 20 31 20 31 6 15 6 15 21 32 21 32 22 33 22 33 16 28 29 16 28 29 16 28 29 1 34 35 1 34 35 1 34 35 21 40 21 40 22 41 22 41 19 42 19 42 20 43 20 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 14 42 14 42 15 43 15 43 -0.0061 179.9751 179.9989 59.6291 -59.767 -60.0022 62.5711 -177.3719 177.4992 -59.9274 60.1296 177.2954 61.6647 -59.2094 -59.9977 -175.6285 63.4974 -57.2967 -174.3524 65.6385 -179.999 62.9453 -57.0638 -0.1996 -179.4792 -120.6058 60.1146 116.05 -63.2296 0.2106 179.4764 120.6141 -60.1201 -114.5418 64.7241 -152.9964 26.9853 92.9691 -87.0492 -31.346 148.6358 0.1225 -179.773 179.4604 -0.4351 179.6468 -0.3599 0.4372 -179.5694 -0.1509 179.736 -179.4762 0.4107 -179.6004 0.3138 -0.4059 179.5082 0.0176 -179.854 179.899 0.0273 0.1487 -179.9285 -179.7208 0.202 -0.1578 179.9364 179.701 -0.2048 -179.1027 -56.8113 62.4935 57.5447 179.8361 -60.8591 -58.4387 63.8527 -176.8425 179.3676 -60.8353 59.7654 56.288 176.0851 -63.3143 -57.7815 62.0156 -177.3838 -0.1723 179.8912 179.8343 -0.1022 0.1667 -179.9198 -179.7482 0.1653 0.1131 179.9803 -179.8109 0.0563 -0.0784 -179.9693 179.8289 -0.062 -166.9846 74.838 -48.1908 -46.8364 -165.0138 71.9574 68.2925 -49.8849 -172.9138 -166.19 75.8046 -47.5351 -46.1619 -164.1672 72.493 69.5316 -48.4737 -171.8135 -0.1028 -179.9702 179.8338 -0.0336 0.075 179.966 -179.8387 0.0523 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 281 294 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 14928 LenP2D= 45630. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.95D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 281 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00107 0.00167 0.00211 0.00273 0.00504 0.00620 0.00702 0.00869 0.00874 0.00962 0.01352 0.01525 0.01767 0.01862 0.01969 0.02063 0.02064 0.02092 0.02095 0.02101 0.02102 0.02203 0.02204 0.02214 0.02217 0.02218 0.02221 0.02556 0.02619 0.03743 0.04443 0.04545 0.04672 0.04894 0.04943 0.05151 0.05285 0.05487 0.05569 0.05578 0.05587 0.05649 0.05673 0.05712 0.05725 0.05745 0.06927 0.08198 0.09582 0.09626 0.09681 0.11213 0.12183 0.12978 0.12998 0.13329 0.13449 0.13667 0.15905 0.15990 0.15999 0.15999 0.16000 0.16000 0.16001 0.16004 0.16007 0.16038 0.16047 0.16087 0.16253 0.16486 0.19424 0.19753 0.21606 0.21862 0.22000 0.22005 0.22120 0.22562 0.22698 0.23203 0.23307 0.24167 0.24545 0.24620 0.25013 0.25040 0.25846 0.26401 0.29570 0.29802 0.30055 0.30480 0.30703 0.31226 0.32743 0.33314 0.33906 0.33969 0.34011 0.34048 0.34099 0.34128 0.34139 0.34190 0.34204 0.34270 0.34277 0.34308 0.34416 0.34456 0.34544 0.34617 0.35137 0.35170 0.35179 0.35187 0.35317 0.35408 0.35439 0.35475 0.35967 0.37281 0.37650 0.37938 0.39206 0.40384 0.41639 0.42736 0.42786 0.43713 0.44515 0.45818 0.46206 0.47339 0.47378 0.47794 0.50303 0.50624 0.92264 RFO step: Lambda=-8.45187742D-09. 1 2 0.00102883 0.00000046 0.00000028 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 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 A91 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 D121 D122 D123 D124 D125 D126 D127 D128 D129 2.64821 2.82515 2.35862 2.80742 2.81531 2.81387 2.88286 2.90860 2.89555 2.09452 2.69477 2.65267 2.69640 2.65332 2.78843 2.66803 2.66827 2.92176 2.11876 2.08987 2.88893 2.08697 2.09035 2.67851 2.06992 2.68024 2.06917 2.67256 2.07068 2.67343 2.07064 2.09023 2.09055 2.91141 2.08939 2.11689 2.91137 2.08816 2.11722 2.67846 2.07040 2.67792 2.07061 2.07082 2.07088 2.09041 2.08803 2.08581 2.09029 2.08858 2.08585 2.02263 1.96178 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2.66827 2.92180 2.11877 2.08987 2.88897 2.08697 2.09035 2.67852 2.06992 2.68025 2.06917 2.67258 2.07068 2.67344 2.07064 2.09021 2.09054 2.91143 2.08939 2.11686 2.91140 2.08817 2.11719 2.67846 2.07040 2.67792 2.07061 2.07082 2.07088 2.09042 2.08804 2.08581 2.09030 2.08859 2.08584 2.02262 1.96187 1.96764 1.96354 1.79148 2.00287 1.94170 1.95964 1.90787 1.86024 1.92277 2.25208 2.10824 1.91397 2.25540 2.11369 1.89715 2.10188 2.28416 1.89892 2.09682 2.28743 2.15047 1.90620 2.22648 1.95834 1.94689 1.88958 1.91491 1.89465 1.85569 1.94383 1.90005 1.92546 1.92349 1.90213 1.86740 2.07319 2.11165 2.09827 2.06988 2.10324 2.11006 2.07254 2.11086 2.09978 2.07458 2.10953 2.09908 1.86700 1.89275 1.88919 1.96421 1.96257 1.88572 1.97177 1.88321 1.94113 1.89194 1.91706 1.85396 1.97217 1.87859 1.94373 1.89096 1.91774 1.85575 2.10442 2.09057 2.08819 2.10456 2.09007 2.08855 2.10607 2.09073 2.08638 2.10683 2.08959 2.08676 1.92791 1.95440 1.92096 1.87718 1.89897 1.88274 1.92762 1.95626 1.92031 1.87631 1.89847 1.88315 0.03902 -3.09468 3.08084 0.95815 -1.08361 -1.39028 0.76643 2.80235 2.65126 -1.47522 0.56071 2.69233 0.60115 -1.42565 -1.34706 2.84494 0.81815 -1.32156 2.87451 0.84687 2.72084 0.63373 -1.39391 -0.02963 3.12668 -2.16058 0.99574 2.00896 -1.11791 0.02523 -3.13351 2.18523 -0.97351 -2.03739 1.08705 -2.88304 0.26688 1.36323 -1.77004 -0.72533 2.42459 0.02376 -3.11901 -3.13114 0.00927 3.11722 -0.03798 -0.00828 3.11970 -0.01245 3.12399 -3.13853 -0.00208 -3.12187 0.02026 0.00087 -3.14019 -0.00693 3.14057 3.13601 0.00033 -0.00341 3.14053 3.13671 -0.00254 0.00221 -3.13951 3.13734 -0.00439 3.09527 -1.06356 0.98062 0.92077 3.04512 -1.19388 -1.10032 1.02403 3.06821 -3.13883 -1.06183 1.07267 1.03367 3.11067 -1.03802 -1.01061 1.06639 -3.08230 0.00170 3.13843 -3.12639 0.01035 0.00016 3.14066 3.14122 -0.00147 -0.00315 -3.14026 3.13611 -0.00100 -0.00121 3.14024 3.14052 -0.00122 -3.11590 1.07550 -1.01860 -1.02974 -3.12153 1.06756 0.98893 -1.10287 3.08622 -3.10963 1.08184 -1.01356 -1.02966 -3.12138 1.06641 0.99096 -1.10076 3.08703 0.00405 3.14118 -3.13269 0.00444 0.00002 -3.14143 -3.14049 0.00126 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.004457 0.001029 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.619148e-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 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 2 3 3 3 4 4 4 4 5 5 6 6 7 7 8 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 17 18 18 18 19 19 20 20 21 22 23 23 23 24 24 24 9 16 9 10 17 18 5 6 9 25 7 12 8 13 8 14 15 11 26 27 16 28 29 19 30 20 31 21 32 22 33 34 35 23 36 37 24 38 39 21 40 22 41 42 43 44 45 46 47 48 49 1.4014 1.495 1.2481 1.4856 1.4898 1.489 1.5255 1.5392 1.5323 1.1084 1.426 1.4037 1.4269 1.4041 1.4756 1.4119 1.412 1.5461 1.1212 1.1059 1.5288 1.1044 1.1062 1.4174 1.0954 1.4183 1.095 1.4143 1.0958 1.4147 1.0957 1.1061 1.1063 1.5407 1.1057 1.1202 1.5406 1.105 1.1204 1.4174 1.0956 1.4171 1.0957 1.0958 1.0959 1.1062 1.1049 1.1038 1.1061 1.1052 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A91 9 10 10 17 5 5 5 6 6 9 4 4 7 4 4 8 5 5 8 6 6 7 1 1 2 3 3 3 11 11 26 10 10 10 16 16 28 5 5 19 6 6 20 7 7 21 8 8 22 1 1 1 11 11 34 3 3 3 23 23 36 3 3 3 24 24 38 12 12 21 13 13 22 14 14 19 15 15 20 17 17 17 44 44 45 18 18 18 47 47 48 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 16 17 18 18 6 9 25 9 25 25 7 12 12 8 13 13 8 14 14 7 15 15 2 4 4 11 26 27 26 27 27 16 28 29 28 29 29 19 30 30 20 31 31 21 32 32 22 33 33 11 34 35 34 35 35 23 36 37 36 37 37 24 38 39 38 39 39 21 40 40 22 41 41 19 42 42 20 43 43 44 45 46 45 46 46 47 48 49 48 49 49 115.8882 112.4016 112.737 112.502 102.6453 114.7595 111.2548 112.2788 109.3137 106.5761 110.1669 129.0354 120.7925 109.6619 129.2263 121.1047 108.6981 120.4293 130.8725 108.7995 120.1396 131.06 123.2122 109.2165 127.5696 112.2022 111.5461 108.2668 109.715 108.5611 106.3225 111.3751 108.8643 110.3152 110.2086 108.9868 106.9945 118.785 120.9885 120.2219 118.5959 120.5067 120.8974 118.7476 120.9424 120.3098 118.8644 120.8662 120.2694 106.9732 108.4479 108.2427 112.5436 112.4453 108.0395 112.9784 107.8943 111.2174 108.4006 109.8406 106.2244 112.9997 107.6308 111.3661 108.346 109.8804 106.3256 120.5743 119.7803 119.6449 120.5829 119.7517 119.6654 120.669 119.7897 119.5408 120.7124 119.7247 119.5629 110.46 111.9808 110.0625 107.5545 108.8028 107.873 110.4417 112.0862 110.0299 107.5054 108.7726 107.8951 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 D127 D128 16 16 9 9 9 17 17 17 18 18 18 10 10 10 18 18 18 10 10 10 17 17 17 6 6 9 9 25 25 5 5 9 9 25 25 5 5 6 6 25 25 4 4 12 12 4 4 7 7 4 4 13 13 4 4 8 8 5 5 14 14 5 5 8 8 6 6 7 7 3 3 3 26 26 26 27 27 27 10 10 10 28 28 28 29 29 29 5 5 30 30 6 6 31 31 7 7 32 32 8 8 33 33 3 3 3 36 36 36 37 37 37 3 3 3 38 38 38 39 39 39 12 12 40 40 13 13 41 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 9 9 16 16 16 10 10 10 10 10 10 17 17 17 17 17 17 18 18 18 18 18 18 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 12 12 12 12 8 8 8 8 13 13 13 13 8 8 8 8 14 14 14 14 15 15 15 15 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 21 21 21 21 22 22 22 2 4 11 34 35 11 26 27 11 26 27 23 36 37 23 36 37 24 38 39 24 38 39 7 12 7 12 7 12 8 13 8 13 8 13 1 2 1 2 1 2 8 14 8 14 19 30 19 30 7 15 7 15 20 31 20 31 6 15 6 15 21 32 21 32 22 33 22 33 16 28 29 16 28 29 16 28 29 1 34 35 1 34 35 1 34 35 21 40 21 40 22 41 22 41 19 42 19 42 20 43 20 43 44 45 46 44 45 46 44 45 46 47 48 49 47 48 49 47 48 49 14 42 14 42 15 43 15 2.2531 -177.3011 176.5255 54.8992 -62.0806 -79.6893 43.8754 160.5242 151.8795 -84.5558 32.093 154.2904 34.4752 -81.648 -77.1552 163.0295 46.9063 -75.7009 164.7157 48.5449 155.9202 36.3368 -79.8339 -1.7018 179.1438 -123.7982 57.0474 115.1042 -64.0502 1.4527 -179.5324 125.2162 -55.769 -116.7318 62.2831 -165.1702 15.3004 78.1195 -101.4099 -41.5417 138.9289 1.3609 -178.7031 -179.4037 0.5323 178.5997 -2.1806 -0.4764 178.7434 -0.7213 178.9896 -179.83 -0.1191 -178.8648 1.1605 0.0516 -179.923 -0.3913 179.9402 179.6817 0.0132 -0.1946 179.9375 179.7252 -0.1427 0.1266 -179.8843 179.7637 -0.2472 177.3731 -60.9085 56.2113 52.7892 174.5075 -68.3727 -63.0121 58.7062 175.826 -179.7931 -60.7856 61.5077 59.2723 178.2798 -59.4269 -57.8586 61.1489 -176.5578 0.0979 179.8213 -179.128 0.5954 0.0048 179.945 179.9793 -0.0805 -0.1821 -179.9273 179.6867 -0.0586 -0.0713 179.9207 179.9395 -0.0684 -178.5206 61.6283 -58.3556 -58.9966 -178.8477 61.1684 56.666 -63.1851 176.8309 -178.1778 61.9759 -58.083 -59.007 -178.8533 61.0878 56.7673 -63.0791 176.8621 0.2336 179.9794 -179.4902 0.2557 0.0055 -179.9866 -179.9348 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 298.2301999999998 AuxInfo=1/0/N:23,24,17,18,21,22,19,20,11,14,15,12,13,10,16,7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:49OO1NCC3C3C3C3C3CCC3C3C3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s2s4;s3;s10;s5;s6;s7;s8;s1s11;s3;s3;s12;s13;s14s19;s15s20;s17;s18;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.310189 0.000000 4.851746 6.507447 0.000000 2.335600 2.403958 7.166741 0.000000 3.637630 2.840669 8.452356 1.518604 0.000000 3.194468 3.234288 7.798992 1.518719 2.355824 0.000000 4.655732 3.700278 9.503271 2.408298 1.413402 2.325432 0.000000 4.451505 3.893874 9.153642 2.408322 2.325401 1.413400 1.447418 0.000000 1.363507 1.223565 6.090822 1.494531 2.503657 2.503808 3.490973 3.491108 0.000000 3.764012 5.152591 1.457857 6.096453 7.304768 6.783787 8.350272 8.075794 4.877302 0.000000 2.403347 4.219442 2.448544 4.723115 6.017298 5.416416 7.055652 6.749934 3.665645 1.525256 0.000000 4.273916 3.300857 8.841680 2.613622 1.385225 3.720009 2.439764 3.643593 3.205022 7.676556 6.491148 0.000000 3.429953 4.004093 7.441193 2.613954 3.720196 1.385407 3.643787 2.439904 3.205454 6.570117 5.232616 5.059828 0.000000 5.935919 4.705927 10.775772 3.721807 2.430774 3.684120 1.385248 2.574433 4.706015 9.582145 8.332176 2.838342 4.951557 0.000000 5.572673 5.044958 10.072576 3.721749 3.683997 2.430664 2.574343 1.385151 4.706280 9.037988 7.742040 4.951287 2.838314 3.253169 0.000000 1.431095 2.722063 3.802252 3.665303 4.819379 4.455760 5.846829 5.666928 2.362989 2.519880 1.522730 5.281969 4.544976 7.064535 6.727036 0.000000 5.095317 6.932306 1.464055 7.301569 8.712592 7.675255 9.623050 9.064160 6.380381 2.402568 2.868529 9.300982 7.070907 10.959476 9.830377 4.274139 0.000000 6.122517 7.527851 1.464049 8.457144 9.682116 9.104996 10.742934 10.428340 7.276085 2.402675 3.755685 9.999331 8.757906 11.980625 11.338739 4.921753 2.402564 0.000000 5.635387 4.386459 10.198460 3.843395 2.384732 4.678786 2.776944 4.203231 4.487255 9.001049 7.858604 1.395938 6.062396 2.438794 5.321976 6.600780 10.679658 11.320680 0.000000 4.787695 5.121529 8.544864 3.843818 4.679045 2.385013 4.203467 2.777159 4.488061 7.719927 6.457896 6.062471 1.396090 5.322248 2.438835 5.807776 8.026639 9.824014 6.878543 0.000000 6.336363 4.979885 11.080590 4.270999 2.767000 4.664146 2.389450 3.790942 5.099516 9.863417 8.675095 2.435284 6.017561 1.398062 4.628414 7.379327 11.431483 12.235266 1.404887 6.567962 0.000000 5.697650 5.557184 9.788705 4.271153 4.664103 2.767071 3.790853 2.389400 5.100213 8.868748 7.603504 6.017332 2.435424 4.628319 1.397907 6.774690 9.354462 11.053292 6.567655 1.405058 5.984140 0.000000 6.440154 8.387496 2.461602 8.580833 10.010358 8.935545 10.929614 10.341443 7.765166 3.756834 4.241381 10.583047 8.262325 12.278641 11.074515 5.713563 1.519341 2.880914 11.974107 9.161291 12.749882 10.528104 0.000000 6.428057 7.557715 2.461518 8.715164 9.778359 9.557852 10.935135 10.814757 7.455444 2.857268 4.246540 9.892583 9.418449 12.082512 11.836560 5.152950 3.759779 1.519256 11.149347 10.576904 12.170263 11.717571 4.277523 0.000000 2.442822 3.238050 6.995825 1.096397 2.133851 2.159989 3.097956 3.108971 2.150710 6.084663 4.623617 2.940892 2.981744 4.336201 4.353688 3.849953 7.110355 8.353332 4.213412 4.252179 4.772348 4.801840 8.270993 8.635195 0.000000 4.068613 5.143409 2.121135 6.332326 7.529678 6.855308 8.457752 8.097832 5.032895 1.097821 2.163653 7.992657 6.561155 9.679298 8.960931 2.749269 2.696175 2.675221 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6.257262 2.733313 2.835023 2.202808 5.447481 5.278487 7.481797 7.397625 1.106271 5.140326 5.087335 6.774327 6.587749 7.676051 7.528885 6.390191 5.173609 4.243953 3.102049 2.636822 2.546120 3.100880 4.892097 4.677931 8.391596 8.330636 1.790296 0.000000 4.738788 6.463191 2.110506 6.865933 8.325205 6.776347 8.950702 8.103243 5.966284 2.519964 2.764158 9.210281 5.880932 10.331291 8.609151 3.964046 1.105660 3.394922 10.555912 6.557813 11.057149 7.911088 2.161366 4.624821 6.850693 2.562310 3.598841 3.389068 2.154895 8.991503 4.877813 10.933596 9.674069 3.974241 4.774732 0.000000 6.126785 7.578148 2.163871 8.371074 9.773475 8.378543 10.455962 9.678336 7.294286 2.935769 3.925306 10.554459 7.550693 11.805286 10.199233 5.049484 1.120210 2.663966 11.892119 8.206443 12.460462 9.519989 2.190892 4.179256 8.405244 2.713614 3.759764 4.545162 3.689925 10.250193 6.584656 12.429640 11.241045 4.933707 5.628305 1.780300 0.000000 7.031866 8.608724 2.105939 9.398464 10.785020 9.743442 11.710966 11.132348 8.299955 3.394140 4.603839 11.339362 9.089389 13.061913 11.864194 5.899208 2.529607 1.105005 12.729910 9.973175 13.522485 11.324945 2.732806 2.160152 9.193417 3.810670 3.595396 4.699274 4.822197 10.811739 8.043009 13.825303 12.937419 6.176998 6.107072 3.606004 2.622309 0.000000 6.491390 7.658584 2.165200 8.877818 10.148065 9.335690 11.111981 10.661595 7.591820 2.679741 4.191357 10.599385 8.850506 12.397663 11.469177 5.138174 2.926451 1.120384 11.939850 9.808806 12.768803 11.070495 3.884483 2.191517 8.831994 2.778136 2.604748 4.538473 4.654135 10.042787 7.891964 13.188868 12.501442 5.247729 5.174851 3.770344 2.703672 1.781097 0.000000 6.606305 5.153485 11.308789 4.810785 3.422573 5.795659 3.911880 5.365637 5.366992 10.014795 8.873539 2.179908 7.192023 3.448037 6.503788 7.560284 12.007141 12.289777 1.095609 8.070973 2.178421 7.774346 13.055687 12.134728 5.140764 10.168519 9.862479 8.847349 9.243095 2.512938 7.720723 4.351362 6.565970 7.775709 7.259891 11.316094 12.584492 13.276462 12.428778 0.000000 5.140593 6.164161 7.852170 4.825640 5.795280 3.421796 5.369309 3.915813 5.320720 7.360340 6.161570 7.191633 2.180513 6.505574 3.448876 6.025084 7.302671 9.330438 8.071197 1.095717 7.775668 2.178474 7.740762 10.155096 5.115945 7.301590 8.237691 6.567487 5.280210 7.730203 2.524355 6.567040 4.351534 5.869209 7.035069 6.216204 7.847796 9.720661 9.693114 9.143382 0.000000 7.616588 6.203544 12.530937 5.419314 3.910063 5.776295 3.427644 4.784715 6.309980 11.267332 10.025227 3.449668 7.123303 2.177363 5.466586 8.728311 12.976148 13.672305 2.177478 7.589530 1.095832 6.873571 13.981634 13.740004 5.947307 11.296524 11.325686 10.132878 10.147521 4.351833 7.938087 2.511697 5.128193 8.756397 8.701307 12.132500 13.521412 14.594558 13.807469 2.499588 8.680967 0.000000 6.612433 6.914341 10.107871 5.428859 5.774792 3.907171 4.786677 3.428762 6.271589 9.417807 8.168194 7.120417 3.450561 5.466043 2.177100 7.670293 9.652641 11.571867 7.587624 2.177485 6.872544 1.095862 10.200805 12.337349 5.932426 9.275020 10.189163 8.578603 7.438389 7.942758 4.358781 5.127088 2.510414 7.417097 8.540185 8.554522 10.132052 12.053240 11.850224 8.678949 2.500076 7.556604 0.000000 7.023107 8.911758 3.477383 9.037684 10.542317 8.807309 11.095557 10.118627 8.311199 4.612707 5.013020 11.481890 7.727123 12.494696 10.457075 6.375073 2.188319 4.145598 12.839161 8.163983 13.298245 9.552274 1.106196 5.374439 8.880742 4.779490 5.524463 5.296241 4.395244 11.269444 6.712790 13.033262 11.518199 6.468986 7.130871 2.497278 2.511758 3.631177 4.698325 13.622449 7.564604 14.379547 10.030316 0.000000 7.293809 9.177972 2.832994 9.498149 10.987005 9.546321 11.734604 10.928756 8.642021 4.274814 4.999161 11.755597 8.638135 13.134973 11.458674 6.462047 2.206546 2.943567 13.154143 9.299714 13.784499 10.703344 1.104940 3.975731 9.242348 4.668971 4.908615 5.077407 4.744428 11.380252 7.567359 13.788552 12.543260 6.722772 6.983042 3.099180 2.575974 2.161233 3.670760 13.831243 8.842099 14.875728 11.300975 1.783780 0.000000 6.135681 8.233535 2.778212 8.164593 9.681309 8.137140 10.374105 9.520872 7.512066 3.967500 4.116533 10.526088 7.187226 11.784977 10.028497 5.612579 2.181422 3.615782 11.918960 7.846599 12.487761 9.262734 1.103762 4.448622 7.824950 4.539881 4.757588 4.055360 3.644291 10.224039 6.105536 12.413207 11.118702 6.004523 6.275623 2.504339 3.107174 3.300315 4.498852 12.647899 7.398733 13.582253 9.873452 1.796950 1.785437 0.000000 7.508464 8.816910 3.476601 9.824763 11.051571 10.524706 12.187402 11.895080 8.650805 4.138179 5.320124 11.307691 10.167822 13.454296 12.848514 6.329644 4.621018 2.188018 12.662829 11.270251 13.662788 12.552267 5.017281 1.106131 9.535798 4.749134 3.618524 5.135247 5.976523 10.578128 9.169297 14.345356 13.895909 6.800923 6.097281 5.526919 4.805717 2.495857 2.512773 13.018974 11.223733 14.695430 13.411032 6.028091 4.477775 5.254540 0.000000 5.893518 7.125588 2.837242 8.160583 9.333074 8.966233 10.508631 10.308522 6.972493 2.930780 3.912989 9.540925 8.749555 11.746797 11.337643 4.741044 4.283379 2.208062 10.888733 9.942602 11.908903 11.161715 5.028437 1.105228 7.887503 3.702761 2.154213 3.683089 4.762743 8.798973 7.807632 12.663774 12.362863 5.318397 4.395457 4.909105 4.668340 3.099223 2.577657 11.235780 10.026024 12.934067 12.079588 6.086309 4.868032 5.094756 1.783401 0.000000 6.499626 8.152605 2.775540 8.742910 10.043762 9.398156 11.155421 10.802333 7.753830 3.591533 4.359019 10.386178 8.991021 12.462656 11.738013 5.567270 3.986098 2.181001 11.778887 10.097581 12.736956 11.408267 4.164729 1.103782 8.315918 4.511668 3.296936 3.904882 4.922286 9.702556 7.959633 13.338304 12.804731 6.235880 5.483666 4.752090 4.575872 2.502150 3.107411 12.200554 10.039358 13.794929 12.268773 5.261801 3.818629 4.051060 1.796575 1.785938 0.000000 0.4470567 0.0894971 0.0765512 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= 271 271 271 272 272 MxSgAt= 49 MxSgA2= 49. 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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 49 49 49 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= 18915 NPrTT= 95845 LenC2= 14860 LenP2D= 45253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.99D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 270 270 270 270 271 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.59066004042 -1018.74815874038 -0.157498699954 -1018.86630922439 -0.118150484013 -1017.99337458498 0.872934639413 -1018.97357333266 -0.980198747688 -1019.04435324555 -0.070779912891 -1019.05369748776 -0.009344242202 -1019.05432647438 -0.000628986626 -1019.05441363453 -0.000087160152 -1019.05443377959 -0.000020145055 -1019.05441905327 0.000014726317 -1019.05441899114 0.000000062128 -1019.05441942821 -0.000000437064 -1019.05441957187 -0.000000143663 -1019.05441960953 -0.000000037655 -1019.05441961112 -0.000000001596 -1019.05441961125 -0.000000000132 -1019.05441961126 -0.000000000008 -1019.05441961 18 1.015477101794e+03 -6.222884044856e+03 2.262899403298e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 4160749568 MDV= 3270244451 LenX= 3270244451 LenY= 3270159910 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.91645799e-01 -4.15256141e-01 1.91692206e-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 8 8 7 6 6 6 6 6 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 1 1 1 1 1 1 1 1 -0.001542396 -0.010187722 0.018029434 -0.005915772 0.018448442 -0.036220958 -0.001567429 -0.000275238 0.003110303 0.020239081 0.001726838 0.010171869 -0.005321085 -0.005500359 0.000703369 -0.004559220 0.003446275 0.002887921 -0.007090903 0.001217500 0.001712513 -0.005378666 0.004785951 0.000856972 0.016394050 -0.008971245 0.022946638 0.015879220 0.003015162 0.012004140 0.016874193 -0.004236646 0.000038836 -0.006714787 0.002029665 0.002398566 -0.008462675 0.000632545 0.001583294 0.012995629 0.001654188 -0.002391806 0.009538388 -0.008072921 -0.003391935 -0.027774157 0.007861084 -0.010767620 -0.006278281 -0.004447175 0.019995247 -0.006591951 0.015400327 0.009228523 0.007816243 0.010974148 0.000513765 0.001209728 -0.013624464 -0.002542733 0.007166390 0.006784085 -0.000447864 0.001576994 -0.009999931 -0.002143643 -0.009173946 -0.010731833 0.000698942 -0.006489152 0.008861451 -0.008115330 -0.007766803 -0.001898363 0.004510309 0.001367361 -0.005748062 -0.015181419 -0.005145112 0.005853368 -0.001002431 -0.003110207 0.003557653 0.003936094 -0.002758967 -0.007004405 0.000787300 -0.006020773 0.004429998 0.001561830 -0.007361189 0.000431624 0.001699992 0.005545670 -0.004432069 -0.002157633 0.006981057 0.000972397 -0.001480134 0.000889943 0.000299397 -0.007661301 0.001693453 0.006960250 -0.004455670 0.009163383 0.003107019 -0.000566295 0.001081392 -0.006999422 -0.013644233 -0.001628802 -0.006580613 0.004504951 -0.001816047 -0.007703305 -0.013169692 0.001239493 0.006051105 0.000792902 -0.002474946 -0.005742649 -0.000323193 0.005310359 0.003159243 -0.000786562 0.002623822 -0.005346370 -0.001638874 0.000534549 -0.006767408 0.001901073 -0.006601656 0.000845786 -0.001422579 0.000560670 0.005032416 0.003143287 -0.006245813 0.002374955 -0.002129100 0.004370736 0.003558815 -0.003464877 0.002738929 0.000798510 0.005387812 0.036220958 0.008065070 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1019.07716579774 -1019.07724541122 -0.000079613488 -1019.07715748666 0.000087924567 -1019.07714634287 0.000011143790 -1019.07715921725 -0.000012874386 -1019.07715968847 -0.000000471214 -1019.07715972276 -0.000000034291 -1019.07715974251 -0.000000019750 -1019.07715974310 -0.000000000589 -1019.07715974314 -0.000000000040 -1019.07715974316 -0.000000000024 -1019.07715974 11 1.013842553559e+03 -6.163080961196e+03 2.234092934810e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=902826058. IVT= 275008 IEndB= 275008 NGot= 4160749568 MDV= 3270244451 LenX= 3270244451 LenY= 3270159910 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.807281 -18.763072 -13.986322 -10.031683 -9.955894 -9.933022 -9.923840 -9.918791 -9.918647 -9.918174 -9.914791 -9.913966 -9.912947 -9.908301 -9.907848 -9.907574 -9.906667 -9.906589 -9.906217 -9.905706 -9.905399 -9.899616 -9.882608 -9.882269 -1.008688 -0.932366 -0.834842 -0.813191 -0.767986 -0.736679 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57.408702 57.402463 57.406182 57.390059 57.394603 57.386415 57.381904 80.071958 105.848469 105.840303 1.013842553559D+03 PT11229.800S Wed May 3 00:39:11 2017 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 O O N C C C C C 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 H H H H H H H H -0.222252 -0.192631 -0.041107 -0.567153 0.311400 0.300056 0.171421 0.170972 0.259621 -0.341828 -0.446879 -0.422827 -0.449839 -0.411415 -0.411558 -0.281914 -0.320879 -0.324564 -0.244342 -0.236429 -0.242578 -0.241740 -0.744349 -0.745262 0.290365 0.174426 0.223796 0.234085 0.220319 0.249278 0.264065 0.245750 0.248102 0.219284 0.218385 0.220044 0.180869 0.231074 0.179785 0.230506 0.230853 0.229866 0.230539 0.216598 0.222827 0.236174 0.221249 0.223253 0.234582 0.00000 -9.93302 -9.92384 -9.91879 -9.91865 -9.91817 -9.91479 -9.91397 -9.91295 -9.90830 -9.90785 -9.90757 -9.90667 -9.90659 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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 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 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|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 1.13242 0.85924 0.95129 0.90620 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AuxInfo=1/0/N:23,24,17,18,21,22,19,20,11,14,15,12,13,10,16,7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:49OO1NCC3C3C3C3C3CCC3C3C3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s2s4;s3;s10;s5;s6;s7;s8;s1s11;s3;s3;s12;s13;s14s19;s15s20;s17;s18;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2124 CBGUSER 000032947 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C21H25NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 298.2301999999998 0 1 AuxInfo=1/0/N:23,24,17,18,21,22,19,20,11,14,15,12,13,10,16,7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:49OO1NCC3C3C3C3C3CCC3C3C3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s2s4;s3;s10;s5;s6;s7;s8;s1s11;s3;s3;s12;s13;s14s19;s15s20;s17;s18;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14582.inp" -scrdir="/scratch/" chk=000032947-Freq.chk nprocshared=8 mem=31GB #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 000032947 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 16 16 14 12 12 12 12 12 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 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 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 0 0 2 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 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 (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| 0.000193 0.000037 0.083474 0.024695 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.082868e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1896.0683717294 290 676 290 87 87 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 49 49 49 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 0 0 0 0 0 0 0 0 0 0 298.2301999999998 AuxInfo=1/0/N:23,24,17,18,21,22,19,20,11,14,15,12,13,10,16,7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:49OO1NCC3C3C3C3C3CCC3C3C3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s2s4;s3;s10;s5;s6;s7;s8;s1s11;s3;s3;s12;s13;s14s19;s15s20;s17;s18;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.331902 0.000000 4.946476 6.604365 0.000000 2.392729 2.497556 7.308529 0.000000 3.760850 2.975181 8.706197 1.525546 0.000000 3.105585 3.441021 7.647155 1.539165 2.392565 0.000000 4.721450 3.948824 9.607943 2.420906 1.426010 2.360145 0.000000 4.416333 4.172256 9.033573 2.425468 2.357953 1.426873 1.475574 0.000000 1.401370 1.248130 6.226881 1.532259 2.575475 2.550500 3.587431 3.574070 0.000000 3.824823 5.218596 1.485623 6.213859 7.526505 6.677334 8.470608 8.017567 4.983280 0.000000 2.430334 4.248128 2.516649 4.802174 6.189627 5.258424 7.116960 6.637546 3.731757 1.546126 0.000000 4.495595 3.349492 9.319133 2.644830 1.403731 3.776596 2.460378 3.691935 3.284067 8.074647 6.836300 0.000000 3.245166 4.201068 7.044071 2.659652 3.776260 1.404075 3.695957 2.465230 3.241342 6.267088 4.880112 5.136948 0.000000 6.054375 4.983194 10.962806 3.759183 2.462978 3.744852 1.411861 2.626254 4.834901 9.781871 8.464096 2.859740 5.028661 0.000000 5.509062 5.376870 9.797944 3.764751 3.743648 2.460263 2.628326 1.411986 4.811154 8.877281 7.532766 5.025687 2.861257 3.326929 0.000000 1.495004 2.754629 3.864108 3.786263 5.016141 4.439355 5.994953 5.705322 2.455269 2.539800 1.528759 5.580968 4.407265 7.273348 6.725772 0.000000 5.451318 7.153897 1.489798 7.696060 9.146967 7.739850 9.866919 9.092456 6.718171 2.472553 3.193364 9.937554 6.906831 11.245264 9.659767 4.512573 0.000000 6.188641 7.646192 1.489034 8.574968 9.911183 9.027895 10.889775 10.403742 7.406048 2.476751 3.794851 10.398136 8.494429 12.213945 11.215876 4.978850 2.476838 0.000000 5.874091 4.512887 10.709740 3.895517 2.428095 4.756772 2.816336 4.271580 4.605119 9.439224 8.226834 1.417408 6.159461 2.460495 5.414092 6.931692 11.306702 11.777325 0.000000 4.617375 5.392539 8.000370 3.909252 4.756233 2.426804 4.275109 2.820151 4.561697 7.333618 6.038955 6.158699 1.418323 5.415792 2.461178 5.662542 7.636936 9.472333 6.993251 0.000000 6.530146 5.207130 11.454222 4.324473 2.814315 4.742836 2.431904 3.859866 5.238415 10.207523 8.944697 2.462070 6.113421 1.414260 4.718806 7.669474 11.897305 12.610904 1.417379 6.679988 0.000000 5.578809 5.885484 9.325777 4.334135 4.741591 2.811377 3.862504 2.433873 5.201396 8.564429 7.264079 6.111091 2.462722 4.719375 1.414720 6.695886 8.995027 10.783422 6.678802 1.417093 6.092424 0.000000 6.467286 8.392288 2.526890 8.600196 10.101813 8.552157 10.780376 9.918201 7.804064 3.804063 4.293581 10.944514 7.593679 12.184149 10.400705 5.739487 1.540652 3.180932 12.329661 8.213179 12.891716 9.616489 0.000000 6.458630 7.884516 2.526550 8.778898 10.040953 9.449547 11.154254 10.829784 7.642414 3.167330 4.252326 10.356050 9.079168 12.440777 11.774316 5.328841 3.814645 1.540630 11.730053 10.188730 12.693614 11.473035 4.314223 0.000000 2.471848 3.240547 7.148150 1.108371 2.186712 2.173931 3.143814 3.139466 2.131976 6.182993 4.699608 3.028907 3.003896 4.409018 4.400680 3.933329 7.615969 8.403583 4.318129 4.296802 4.870069 4.854942 8.381549 8.479236 0.000000 4.114051 5.148888 2.165087 6.417236 7.669199 6.761017 8.514904 8.023629 5.098222 1.121199 2.194805 8.259335 6.330230 9.792147 8.805298 2.735209 2.644004 2.969344 9.568719 7.293642 10.259833 8.470058 4.158803 3.918789 6.572983 0.000000 4.140879 5.275174 2.111887 6.486854 7.687935 7.170583 8.757291 8.480372 5.181019 1.105911 2.168435 8.048974 6.946231 10.011867 9.456983 2.792830 3.389332 2.518451 9.396612 8.109225 10.288616 9.281247 4.624993 2.723109 6.422818 1.782437 0.000000 2.666681 4.676824 2.767754 4.892639 6.275955 5.496084 7.297359 6.897887 4.011322 2.171249 1.104376 6.834215 5.190857 8.639687 7.862877 2.173287 3.655258 3.927519 8.249761 6.416167 9.048970 7.643969 4.464163 4.039665 4.543179 3.099522 2.477729 0.000000 2.636901 4.615244 2.754784 4.810484 6.282236 4.941115 7.027950 6.331824 3.948397 2.191270 1.106165 7.124274 4.290701 8.416134 7.059405 2.158953 2.896847 4.208797 8.494301 5.301990 9.059938 6.608332 3.859478 4.906361 4.736125 2.590704 3.090792 1.776896 0.000000 4.276252 3.210155 8.858839 2.939066 2.180266 4.329287 3.458317 4.536870 3.210518 7.608455 6.448507 1.095353 5.587593 3.954983 5.922357 5.211912 9.620600 9.837895 2.184446 6.755928 3.453880 6.893738 10.642492 9.666702 3.106940 7.870947 7.453702 6.357867 6.889917 0.000000 2.694097 4.200013 6.015916 2.943884 4.319332 2.175142 4.533634 3.458573 3.158383 5.335151 3.940923 5.577800 1.094956 5.918961 3.956207 3.722325 5.880900 7.479605 6.747337 2.192148 6.888289 3.458632 6.532663 8.076466 3.061732 5.482070 6.065919 4.232016 3.272501 5.833696 0.000000 6.879721 5.864618 11.720250 4.607455 3.461626 4.278327 2.187454 2.946118 5.706129 10.571483 9.250637 3.955485 5.408540 1.095758 3.162251 8.099985 11.894864 13.012317 3.453261 5.516204 2.182887 4.569500 12.801410 13.318662 5.267240 10.529613 10.872149 9.473323 9.106192 5.050699 6.397710 0.000000 6.504497 6.132742 10.868095 4.611202 4.278207 3.459439 2.948394 2.186741 5.689029 9.915103 8.585701 5.406034 3.956978 3.162450 1.095735 7.713218 10.728999 12.276000 5.515137 3.453436 4.569300 2.182850 11.482152 12.827163 5.262905 9.810280 10.468318 8.918991 8.137400 6.399955 5.051931 2.645029 0.000000 2.122511 2.663718 4.197371 4.083401 5.210739 4.510210 6.025295 5.662898 2.684282 2.830686 2.203893 5.847935 4.425284 7.260632 6.568479 1.106102 4.608154 5.283352 7.109579 5.532078 7.727805 6.500910 5.963457 5.857557 4.490263 2.564004 3.203328 3.111807 2.540693 5.605838 3.857338 8.011247 7.519107 0.000000 2.119987 2.730855 4.226544 4.139141 5.161783 5.080100 6.300508 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8.299955 3.394140 4.603839 11.339362 9.089389 13.061913 11.864193 5.899209 2.529607 1.105005 12.729910 9.973175 13.522485 11.324946 2.732807 2.160152 9.193417 3.810670 3.595396 4.699274 4.822197 10.811739 8.043009 13.825304 12.937420 6.176998 6.107072 3.606005 2.622308 0.000000 6.491390 7.658585 2.165200 8.877819 10.148064 9.335691 11.111981 10.661596 7.591820 2.679742 4.191358 10.599385 8.850507 12.397664 11.469177 5.138174 2.926452 1.120385 11.939850 9.808806 12.768803 11.070496 3.884483 2.191517 8.831994 2.778136 2.604748 4.538474 4.654135 10.042788 7.891964 13.188868 12.501442 5.247730 5.174851 3.770345 2.703673 1.781097 0.000000 6.606305 5.153485 11.308789 4.810785 3.422574 5.795659 3.911880 5.365637 5.366992 10.014795 8.873539 2.179909 7.192023 3.448036 6.503787 7.560284 12.007141 12.289778 1.095609 8.070972 2.178421 7.774345 13.055687 12.134728 5.140765 10.168518 9.862480 8.847348 9.243094 2.512938 7.720723 4.351362 6.565970 7.775708 7.259892 11.316094 12.584492 13.276462 12.428779 0.000000 5.140594 6.164161 7.852171 4.825641 5.795280 3.421797 5.369309 3.915814 5.320721 7.360340 6.161571 7.191634 2.180514 6.505574 3.448876 6.025084 7.302671 9.330438 8.071197 1.095718 7.775668 2.178475 7.740762 10.155096 5.115945 7.301590 8.237692 6.567487 5.280210 7.730204 2.524355 6.567040 4.351535 5.869210 7.035070 6.216204 7.847796 9.720661 9.693115 9.143382 0.000000 7.616588 6.203543 12.530938 5.419313 3.910063 5.776295 3.427645 4.784716 6.309980 11.267331 10.025227 3.449668 7.123303 2.177363 5.466586 8.728310 12.976148 13.672305 2.177477 7.589530 1.095832 6.873571 13.981633 13.740003 5.947307 11.296524 11.325686 10.132877 10.147521 4.351833 7.938087 2.511698 5.128194 8.756397 8.701307 12.132500 13.521412 14.594558 13.807469 2.499588 8.680968 0.000000 6.612433 6.914340 10.107871 5.428859 5.774791 3.907170 4.786676 3.428761 6.271589 9.417806 8.168193 7.120416 3.450560 5.466043 2.177100 7.670293 9.652640 11.571866 7.587624 2.177484 6.872543 1.095862 10.200804 12.337348 5.932425 9.275020 10.189163 8.578602 7.438388 7.942758 4.358781 5.127087 2.510414 7.417096 8.540185 8.554521 10.132051 12.053240 11.850224 8.678948 2.500076 7.556604 0.000000 7.023108 8.911758 3.477384 9.037684 10.542316 8.807309 11.095557 10.118627 8.311199 4.612707 5.013021 11.481890 7.727123 12.494696 10.457074 6.375073 2.188320 4.145599 12.839161 8.163983 13.298245 9.552274 1.106196 5.374440 8.880742 4.779491 5.524464 5.296241 4.395245 11.269444 6.712789 13.033262 11.518199 6.468987 7.130871 2.497278 2.511758 3.631177 4.698326 13.622449 7.564604 14.379546 10.030315 0.000000 7.293809 9.177972 2.832994 9.498149 10.987004 9.546321 11.734603 10.928756 8.642021 4.274814 4.999161 11.755596 8.638135 13.134973 11.458673 6.462047 2.206547 2.943567 13.154143 9.299714 13.784499 10.703344 1.104940 3.975731 9.242348 4.668971 4.908616 5.077407 4.744429 11.380252 7.567359 13.788552 12.543260 6.722772 6.983041 3.099180 2.575974 2.161233 3.670760 13.831243 8.842099 14.875728 11.300974 1.783780 0.000000 6.135681 8.233534 2.778212 8.164592 9.681308 8.137140 10.374105 9.520871 7.512065 3.967499 4.116533 10.526088 7.187226 11.784977 10.028497 5.612579 2.181422 3.615782 11.918960 7.846599 12.487761 9.262734 1.103762 4.448622 7.824949 4.539881 4.757588 4.055360 3.644292 10.224039 6.105536 12.413207 11.118702 6.004523 6.275623 2.504339 3.107174 3.300315 4.498853 12.647898 7.398733 13.582253 9.873451 1.796951 1.785437 0.000000 7.508463 8.816910 3.476601 9.824762 11.051570 10.524705 12.187402 11.895080 8.650804 4.138179 5.320124 11.307690 10.167822 13.454296 12.848513 6.329644 4.621018 2.188018 12.662829 11.270251 13.662788 12.552267 5.017281 1.106131 9.535798 4.749133 3.618524 5.135247 5.976523 10.578128 9.169296 14.345356 13.895909 6.800923 6.097280 5.526920 4.805716 2.495857 2.512773 13.018974 11.223733 14.695430 13.411031 6.028092 4.477775 5.254539 0.000000 5.893518 7.125589 2.837241 8.160583 9.333074 8.966234 10.508632 10.308523 6.972493 2.930780 3.912989 9.540925 8.749555 11.746797 11.337642 4.741045 4.283379 2.208062 10.888734 9.942603 11.908903 11.161715 5.028437 1.105228 7.887503 3.702760 2.154213 3.683090 4.762743 8.798974 7.807632 12.663775 12.362863 5.318397 4.395456 4.909106 4.668340 3.099223 2.577656 11.235781 10.026024 12.934067 12.079587 6.086309 4.868032 5.094756 1.783400 0.000000 6.499627 8.152605 2.775540 8.742910 10.043761 9.398156 11.155422 10.802333 7.753830 3.591534 4.359019 10.386178 8.991021 12.462656 11.738012 5.567270 3.986098 2.181001 11.778888 10.097582 12.736956 11.408268 4.164730 1.103781 8.315918 4.511667 3.296936 3.904882 4.922286 9.702557 7.959633 13.338305 12.804731 6.235880 5.483666 4.752091 4.575872 2.502150 3.107411 12.200554 10.039359 13.794929 12.268772 5.261802 3.818629 4.051060 1.796575 1.785938 0.000000 C21H25NO2 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 0 298.2301999999998 AuxInfo=1/0/N:23,24,17,18,21,22,19,20,11,14,15,12,13,10,16,7,8,5,6,4,9,3,2,1/E:(1,2)(3,4)(5,6)(7,8)(10,11)(12,13)(16,17)(18,19)/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,16.3,17.3,18.3,19.3,21.3,23.1/rA:49OO1NCC3C3C3C3C3CCC3C3C3C3CCCC3C3C3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s4;s4;s5;s6s7;s1s2s4;s3;s10;s5;s6;s7;s8;s1s11;s3;s3;s12;s13;s14s19;s15s20;s17;s18;s4;s10;s10;s11;s11;s12;s13;s14;s15;s16;s16;s17;s17;s18;s18;s19;s20;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4470568 0.0894971 0.0765512 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= 18915 NPrTT= 95845 LenC2= 14860 LenP2D= 45253. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 290 RedAO= T EigKep= 2.99D-04 NBF= 290 NBsUse= 290 1.00D-06 EigRej= -1.00D+00 NBFU= 290 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= 270 270 270 270 270 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -1018.63943680749 -1018.78383118732 -0.144394379831 -1018.86376234459 -0.079931157263 -1018.13920356024 0.724558784349 -1019.01268498791 -0.873481427674 -1019.07434028874 -0.061655300829 -1019.07713702951 -0.002796740769 -1019.07727200288 -0.000134973370 -1019.07730109479 -0.000029091913 -1019.07712506437 0.000176030424 -1019.07712211842 0.000002945953 -1019.07712582631 -0.000003707892 -1019.07712575069 0.000000075617 -1019.07712585910 -0.000000108414 -1019.07712586161 -0.000000002503 -1019.07712586172 -0.000000000112 -1019.07712586176 -0.000000000044 -1019.07712586178 -0.000000000013 -1019.07712586 18 1.013842732063e+03 -6.163081316691e+03 2.234093087037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=902826542. IVT= 275492 IEndB= 275492 NGot= 4160749568 MDV= 3270243967 LenX= 3270243967 LenY= 3270159426 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= 42195 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= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 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= 4160748784 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=902565541. 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= 42195 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.77D-14 1.00D-09 XBig12= 5.62D+02 1.36D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.77D-14 1.00D-09 XBig12= 1.40D+02 2.35D+00. 147 vectors produced by pass 2 Test12= 1.77D-14 1.00D-09 XBig12= 5.14D-01 8.52D-02. 147 vectors produced by pass 3 Test12= 1.77D-14 1.00D-09 XBig12= 1.90D-04 1.12D-03. 87 vectors produced by pass 4 Test12= 1.77D-14 1.00D-09 XBig12= 3.95D-08 1.63D-05. 11 vectors produced by pass 5 Test12= 1.77D-14 1.00D-09 XBig12= 4.60D-12 1.33D-07. 3 vectors produced by pass 6 Test12= 1.77D-14 1.00D-09 XBig12= 1.80D-15 3.15D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 689 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.17 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 305.126 -22.994 285.948 14.262 6.789 141.426 496.882 -44.370 538.571 47.306 12.254 253.300 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3724.600S Wed May 3 00:47:15 2017 -18.80728 -18.76307 -13.98633 -10.03167 -9.95589 -9.93302 -9.92385 -9.91879 -9.91864 -9.91817 -9.91478 -9.91397 -9.91295 -9.90830 -9.90784 -9.90756 -9.90665 -9.90660 -9.90622 -9.90571 -9.90541 -9.89962 -9.88260 -9.88226 -1.00869 -0.93236 -0.83484 -0.81319 -0.76799 -0.73668 -0.71961 -0.69896 -0.68576 -0.67414 -0.66486 -0.64797 -0.64317 -0.60874 -0.57638 -0.55906 -0.55381 -0.53543 -0.52818 -0.51939 -0.51144 -0.49752 -0.46657 -0.45109 -0.44710 -0.44143 -0.43100 -0.42647 -0.42037 -0.40890 -0.40071 -0.39772 -0.39309 -0.38893 -0.38283 -0.37982 -0.37537 -0.36785 -0.36374 -0.35494 -0.34383 -0.34022 -0.33302 -0.33130 -0.32711 -0.31580 -0.31471 -0.31222 -0.31130 -0.30837 -0.30676 -0.30285 -0.29378 -0.29151 -0.28737 -0.28553 -0.25966 -0.25454 -0.23668 -0.22436 -0.21843 -0.19654 -0.16071 -0.06378 -0.05212 -0.04531 -0.02710 -0.00037 0.04462 0.07154 0.07653 0.08079 0.08252 0.08823 0.09980 0.10167 0.10850 0.11581 0.11863 0.12258 0.12410 0.12812 0.13232 0.13445 0.13795 0.14004 0.14437 0.14834 0.14985 0.15953 0.16433 0.16788 0.17205 0.17436 0.17890 0.17961 0.18451 0.18530 0.18683 0.19227 0.19846 0.20652 0.20916 0.21020 0.21349 0.21540 0.22133 0.22186 0.22777 0.23573 0.24605 0.24870 0.25358 0.25652 0.26675 0.26927 0.27480 0.27703 0.28131 0.28634 0.28984 0.29075 0.29787 0.30295 0.30764 0.30880 0.31754 0.32364 0.32888 0.34115 0.34227 0.34802 0.34926 0.35461 0.35966 0.36419 0.36914 0.37119 0.37236 0.37774 0.38396 0.39024 0.39463 0.39724 0.40286 0.40422 0.41352 0.41762 0.41897 0.43097 0.43302 0.43444 0.44651 0.44780 0.45131 0.46189 0.46364 0.46865 0.47115 0.48073 0.49453 0.49983 0.50558 0.51062 0.51641 0.52346 0.53493 0.53932 0.55462 0.57012 0.58722 0.59487 0.60197 0.60499 0.61481 0.62966 0.64170 0.64924 0.67186 0.69140 0.70643 0.72062 0.73352 0.76162 0.78187 0.79620 0.81057 0.81402 0.82608 0.84081 0.84895 0.86349 0.87738 0.88955 0.90713 0.91016 0.92085 0.93319 0.94610 0.95203 0.95925 0.96587 0.97651 0.98280 0.99041 0.99468 1.00551 1.00963 1.01234 1.03215 1.04011 1.05490 1.07607 1.07983 1.08258 1.08745 1.09824 1.11724 1.12140 1.13322 1.15645 1.15855 1.17267 1.19034 1.19382 1.20944 1.21321 1.23062 1.24215 1.24812 1.26704 1.28472 1.32071 1.35759 1.37561 1.43723 1.45576 1.47931 1.52255 1.54436 1.68928 1.76846 22.27846 22.45085 22.45992 22.48125 22.52567 22.53279 22.55702 22.57818 22.59345 22.59558 22.61970 22.63623 22.64716 22.66246 22.66780 22.67514 22.71007 22.72664 22.73969 22.79087 22.81461 31.54949 41.52036 41.55238 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 O O N C C C C C 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 H H H H H H H H -0.264070 -0.212312 -0.105206 -0.530182 0.305241 0.259195 0.164955 0.170657 0.262648 -0.343965 -0.399803 -0.413435 -0.421307 -0.396466 -0.395359 -0.263341 -0.324011 -0.324119 -0.240354 -0.233842 -0.234312 -0.233897 -0.674570 -0.672292 0.283765 0.183186 0.202006 0.232613 0.204283 0.245559 0.264864 0.239629 0.240999 0.223739 0.222742 0.203445 0.189172 0.205409 0.186521 0.226364 0.226071 0.226108 0.226137 0.206440 0.208305 0.228593 0.207763 0.207117 0.229315 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 O O N C C C C C C C C C C C C C C C C C C C C C -0.264070 -0.212312 -0.105206 -0.246416 0.305241 0.259195 0.164955 0.170657 0.262648 0.041227 0.037093 -0.167875 -0.156443 -0.156837 -0.154360 0.183140 0.068607 0.067811 -0.013991 -0.007772 -0.008204 -0.007761 -0.031231 -0.028097 0.00000 -7.45868551e-01 3.23721078e-01 -1.31573379e-01 3.05126095e+02 -2.29936527e+01 2.85948500e+02 1.42616130e+01 6.78912071e+00 1.41426081e+02 -8.9154 -6.2187 -3.0716 -0.0005 0.0004 0.0008 6.9076 10.4811 28.5547 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 5.5465 8.7561 28.5288 32.6811 50.2826 56.8487 76.6440 81.3796 95.7709 96.8574 111.2572 139.9030 146.0141 167.2004 185.7187 200.3869 218.5734 226.6431 280.6756 283.9724 287.8951 299.9397 331.2239 387.8872 411.1285 420.0896 434.1708 442.6160 466.4777 477.7875 490.4165 505.9688 547.6044 567.5820 617.7222 643.4543 663.4033 699.6710 733.5955 739.2992 745.1325 750.5524 762.0223 772.4893 790.1204 794.7399 795.6338 844.9626 847.9362 854.4349 873.7804 885.8373 898.7410 920.3358 949.9675 951.9987 959.0894 985.6046 987.5625 989.5843 995.8894 1021.9411 1031.0125 1044.8165 1072.8248 1074.0150 1076.5298 1083.9712 1086.6003 1092.7550 1100.0444 1111.5613 1128.6816 1154.7385 1164.0566 1166.4885 1171.1648 1181.4388 1192.0782 1203.9971 1218.9566 1243.8615 1256.5162 1261.9045 1273.4912 1281.8435 1291.3628 1296.2861 1299.9355 1305.1723 1361.7484 1363.5102 1368.9297 1378.1293 1384.6813 1386.6559 1387.3678 1403.2383 1438.4146 1444.7825 1460.6295 1461.5450 1468.2464 1468.9610 1470.6408 1476.5886 1479.4780 1484.3763 1485.6074 1489.1254 1490.7053 1591.6906 1594.1549 1615.5460 1623.4901 1646.4977 2840.4459 2848.4323 2861.6613 2982.9187 2984.0331 2992.5044 2997.0387 3007.5465 3027.2409 3030.6068 3035.0216 3052.6038 3074.3004 3076.7147 3083.2892 3092.1453 3092.4215 3123.8922 3124.9613 3133.5263 3136.1412 3145.5482 3148.6600 3162.7290 3163.6405 3.7684 3.9972 4.2685 6.1193 4.2585 3.2867 2.4910 2.1556 3.1660 2.7711 2.9195 3.2065 3.6063 1.6871 4.1268 1.5335 2.5421 2.5874 2.8332 3.0822 4.5730 2.4775 2.8099 4.2090 5.7378 3.1036 3.1968 2.9566 3.5928 3.6129 2.9235 4.8505 6.4051 3.3597 6.9964 5.8617 5.5843 4.5175 4.6741 2.8988 1.7658 1.4753 1.1324 3.6598 2.0889 1.1422 1.2013 2.9000 3.1156 1.3421 2.0516 1.7019 3.3581 1.8192 1.4758 1.7342 3.3059 1.3374 1.3290 2.4330 6.3710 2.2212 2.0004 2.9002 1.8335 2.2255 2.6883 2.0809 2.8688 2.4145 2.3840 1.7741 1.7301 1.2534 1.4524 1.3193 1.1089 1.7602 1.9462 2.2786 1.6725 1.8653 1.9189 1.1848 1.1862 1.1412 1.2051 1.5788 1.2881 1.9597 1.3248 1.3456 1.3934 8.8884 1.4418 1.2285 1.2495 3.7651 2.2463 2.8082 1.0545 1.0532 2.1272 1.2029 1.0572 1.0731 1.0553 3.8894 1.0802 1.0843 1.0759 6.7981 6.8548 7.3653 7.3383 10.4630 1.0717 1.0723 1.0712 1.0358 1.0358 1.0813 1.0583 1.0613 1.0847 1.0865 1.0875 1.1045 1.0985 1.0979 1.1051 1.1004 1.1003 1.0853 1.0852 1.0894 1.0897 1.0951 1.0948 1.1004 1.1003 0.0001 0.0002 0.0020 0.0039 0.0063 0.0063 0.0086 0.0084 0.0171 0.0153 0.0213 0.0370 0.0453 0.0278 0.0839 0.0363 0.0716 0.0783 0.1315 0.1464 0.2233 0.1313 0.1816 0.3731 0.5714 0.3227 0.3550 0.3413 0.4606 0.4859 0.4143 0.7316 1.1316 0.6377 1.5729 1.4299 1.4480 1.3030 1.4820 0.9335 0.5776 0.4897 0.3874 1.2867 0.7683 0.4251 0.4481 1.2199 1.3198 0.5773 0.9229 0.7868 1.5981 0.9078 0.7847 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