Gaussian 09 GINC-KIMIK2024 CBGUSER 000246956 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 294.2414999999998 0 1 AuxInfo=1/0/N:9,23,24,12,19,21,20,22,10,11,15,17,16,18,7,8,4,13,14,5,3,6,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3/rA:51ONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s5;s5;s4;s7;s8;s10s11;s6;s6;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11726.inp" -scrdir="/scratch/" chk=000246956.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000246956 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 16 14 12 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 1 1 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 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 2 0 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 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 (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 R53 R54 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 6 41 3 4 5 4 6 25 9 26 7 8 27 13 14 10 28 29 11 30 31 32 33 34 12 35 36 12 37 38 39 40 15 17 16 18 19 42 20 43 21 44 22 45 23 46 24 47 23 48 24 49 50 51 1.4399 0.9955 1.4967 1.4977 1.4937 1.5284 1.537 1.1007 1.5031 1.1025 1.5435 1.5434 1.1205 1.5305 1.5248 1.5336 1.1083 1.1048 1.5332 1.1061 1.108 1.0975 1.1052 1.0962 1.5355 1.1063 1.1068 1.5355 1.1067 1.1064 1.1056 1.1073 1.4025 1.4002 1.4034 1.4007 1.3971 1.0889 1.3965 1.093 1.3981 1.0917 1.3988 1.0876 1.399 1.0883 1.399 1.0885 1.3979 1.0884 1.3977 1.0881 1.0879 1.0879 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A92 A93 A94 A95 A96 A97 6 3 4 2 2 4 4 6 2 2 3 3 9 2 2 2 7 7 8 1 1 1 3 3 13 5 5 5 10 10 28 5 5 5 11 11 30 4 4 4 32 32 33 7 7 7 12 12 35 8 8 8 12 12 37 10 10 10 11 11 39 6 6 15 6 6 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 41 5 5 6 25 6 25 25 9 26 9 26 26 7 8 27 8 27 27 3 13 14 13 14 14 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 12 35 36 35 36 36 12 37 38 37 38 38 11 39 40 39 40 40 15 17 17 16 18 18 19 42 42 20 43 43 21 44 44 22 45 45 23 46 46 24 47 47 23 48 48 24 49 49 21 50 50 22 51 51 110.5525 118.0473 119.3358 115.4955 119.6816 123.2304 117.7078 111.9476 117.0974 118.8469 122.0923 116.9176 112.7955 107.5869 107.8757 112.5293 110.9924 108.9319 108.9363 111.3908 108.4768 104.3912 108.8841 112.9778 110.5914 110.3539 109.6178 110.2768 110.1843 110.5076 105.8048 110.3682 110.314 109.6897 110.5853 110.1479 105.6338 110.9316 111.9584 111.3727 106.5226 108.6508 107.1866 111.3709 109.669 109.9865 109.86 109.8103 106.0026 111.3175 110.0048 109.6619 109.863 109.888 105.9655 111.3982 109.9596 109.6256 109.9699 109.6168 106.1321 120.2074 120.1668 119.6255 118.5465 121.7603 119.6884 120.0928 120.2244 119.6758 120.1542 119.2396 120.6035 120.1596 119.5789 120.2561 119.9637 120.6922 119.3428 120.1723 119.8637 119.9633 120.0945 119.8623 120.0432 120.1421 119.8071 120.0504 120.2714 119.7684 119.9601 119.8025 120.0688 120.1278 119.8273 120.0625 120.1102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 41 41 41 5 5 5 5 3 3 3 4 4 4 6 6 25 25 2 2 2 4 4 4 25 25 25 2 2 2 3 3 3 26 26 26 2 2 2 8 8 8 27 27 27 2 2 2 7 7 7 27 27 27 1 1 3 3 14 14 1 1 3 3 13 13 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 6 6 17 17 6 6 15 15 6 6 18 18 6 6 16 16 13 13 42 42 14 14 43 43 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 49 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 6 6 6 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 24 3 13 14 6 25 9 26 7 8 27 7 8 27 9 26 9 26 1 13 14 1 13 14 1 13 14 32 33 34 32 33 34 32 33 34 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 15 17 15 17 15 17 16 18 16 18 16 18 12 35 36 12 35 36 12 35 36 12 37 38 12 37 38 12 37 38 11 39 40 11 39 40 11 39 40 10 39 40 10 39 40 10 39 40 19 42 19 42 21 44 21 44 20 43 20 43 22 45 22 45 23 46 23 46 24 47 24 47 23 48 23 48 24 49 24 49 21 50 21 50 22 51 22 51 19 50 19 50 20 51 20 51 -27.3763 92.4504 -149.6082 134.9896 -3.4644 -139.11 2.0325 158.4038 -81.7878 38.4068 87.2535 -152.938 -32.7435 -2.5265 -148.7579 145.5517 -0.6797 18.484 -101.1014 135.615 -50.2334 -169.8187 66.8976 160.0785 40.4931 -82.7905 -159.8046 -40.9545 79.0395 -90.6928 28.1573 148.1513 56.7861 175.6361 -64.3698 174.7969 53.268 -62.8316 56.9882 -64.5407 179.3598 -62.9508 175.5203 59.4208 -174.7026 62.7931 -53.1627 -57.0697 -179.574 64.4702 62.8667 -59.6376 -175.5935 169.1934 -10.9924 -69.4257 110.3886 55.2726 -124.9132 -32.5836 148.2214 -153.7681 27.037 83.8985 -95.2964 -55.9364 -177.7584 66.0402 65.2559 -56.566 -172.7674 -178.1723 60.0057 -56.1956 56.0548 -65.9653 177.8718 178.3998 56.3797 -59.7832 -65.2131 172.7668 56.6039 55.3342 177.5131 -66.1696 177.0453 -60.7757 55.5416 -66.7445 55.4344 171.7518 -55.3776 -177.5505 66.1313 66.7247 -55.4483 -171.7665 -177.0632 60.7639 -55.5543 179.0794 -1.8877 -0.7359 178.297 -179.0689 1.7754 0.7464 -178.4092 -179.1732 1.4166 0.0388 -179.3714 178.9977 -1.4089 -0.1883 179.4052 0.184 179.8737 -178.8542 0.8356 0.1653 -179.9097 179.5673 -0.5076 -0.2049 -179.9692 178.945 -0.8193 0.1347 -179.9133 -179.4643 0.4877 0.3605 -179.9888 -179.329 0.3218 -0.2192 179.8075 179.8558 -0.1175 -0.3503 179.9992 179.4134 -0.2371 0.0693 -179.9574 -179.8826 0.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 17377 LenP2D= 54222. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 7.92D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00308 0.00381 0.00457 0.00458 0.00492 0.00516 0.00580 0.00633 0.01395 0.01455 0.01675 0.01828 0.01904 0.02027 0.02065 0.02073 0.02082 0.02091 0.02098 0.02100 0.02105 0.02108 0.02110 0.02112 0.02114 0.02115 0.02117 0.02120 0.02121 0.02131 0.02668 0.03476 0.03667 0.03880 0.03939 0.04197 0.04252 0.04755 0.04771 0.04815 0.05261 0.05499 0.05508 0.05722 0.05848 0.05914 0.06001 0.06142 0.06466 0.07379 0.08027 0.08035 0.08046 0.08084 0.08100 0.08301 0.08526 0.09029 0.10495 0.11514 0.12025 0.12046 0.12295 0.14049 0.15417 0.15777 0.15928 0.15984 0.15995 0.15998 0.15999 0.16000 0.16000 0.16000 0.16001 0.16008 0.16030 0.16146 0.16710 0.17246 0.17405 0.19678 0.20532 0.20933 0.21423 0.21991 0.22001 0.22006 0.22026 0.23493 0.23620 0.24299 0.25367 0.25814 0.27032 0.27111 0.27825 0.28292 0.28651 0.28687 0.29081 0.29623 0.30005 0.31496 0.31877 0.32668 0.32786 0.32826 0.32888 0.32943 0.32949 0.32955 0.32989 0.33008 0.33056 0.33130 0.33183 0.33359 0.33445 0.33680 0.33965 0.34306 0.34514 0.34638 0.34881 0.34992 0.35002 0.35019 0.35041 0.35057 0.35075 0.35486 0.37749 0.40588 0.41658 0.41711 0.41756 0.42245 0.45361 0.45557 0.45704 0.45819 0.45894 0.46002 0.46056 0.48127 0.50375 RFO step: Lambda=-1.88709087D-07. 1 2 0.00128694 0.00000088 0.00000052 0.00000005 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 R53 R54 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 A92 A93 A94 A95 A96 A97 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 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 2.77119 1.93025 2.84713 2.86283 2.82138 2.88574 2.94239 2.07531 2.86882 2.08551 2.91788 2.91882 2.11595 2.93737 2.90842 2.92471 2.09456 2.09342 2.92395 2.09205 2.09520 2.08820 2.08205 2.08974 2.92501 2.09166 2.09799 2.92528 2.09801 2.09135 2.09216 2.09667 2.68149 2.67308 2.67741 2.67630 2.66820 2.07276 2.66708 2.06766 2.67226 2.06733 2.67207 2.07248 2.67411 2.07152 2.67451 2.07147 2.67077 2.07177 2.67021 2.07167 2.07117 2.07114 1.79613 2.07198 2.07486 1.96419 2.03863 2.15827 2.03370 2.00957 2.08183 1.98793 2.18299 1.98060 1.99792 1.90761 1.91364 1.92086 1.93993 1.89060 1.89106 1.86834 1.91579 1.89811 1.89289 1.96644 1.92131 1.94027 1.88951 1.91842 1.91677 1.92930 1.86774 1.93848 1.92158 1.88984 1.93318 1.91363 1.86517 1.92212 1.94159 1.92560 1.88338 1.88994 1.89992 1.94200 1.91619 1.91040 1.92647 1.90472 1.86226 1.94299 1.91124 1.91424 1.90576 1.92655 1.86119 1.93955 1.92294 1.90501 1.92380 1.90485 1.86604 2.10971 2.09780 2.07562 2.07510 2.13131 2.07632 2.10540 2.09586 2.08156 2.10351 2.07077 2.10872 2.10330 2.06181 2.11797 2.10476 2.09760 2.08061 2.09750 2.09080 2.09483 2.09959 2.09038 2.09322 2.10043 2.08923 2.09352 2.09736 2.09081 2.09500 2.08408 2.09856 2.10052 2.08482 2.09948 2.09888 -0.26136 1.78973 -2.39056 2.34126 -0.04061 -2.36755 0.07887 2.70378 -1.44895 0.62955 1.47441 -2.67833 -0.59983 -0.13556 -2.73559 2.56137 -0.03866 0.24655 -1.81950 2.33230 -0.93905 -3.00509 1.14671 2.64168 0.57564 -1.55575 -2.81696 -0.72959 1.38087 -1.57181 0.51556 2.62602 1.02356 3.11093 -1.06179 3.09076 0.98394 -1.05057 0.97619 -1.13063 3.11804 -1.09948 3.07688 1.04237 -3.08741 1.04802 -0.98535 -0.97638 -3.12414 1.12568 1.09902 -1.04874 -3.08211 3.09156 -0.06143 -1.15591 1.97429 1.00278 -2.15021 -0.61431 2.56006 -2.68273 0.49164 1.48518 -1.62363 -0.96889 -3.10678 1.13771 1.12179 -1.01610 -3.05479 -3.10446 1.04083 -0.99786 0.97057 -1.13853 3.10789 3.11165 1.00255 -1.03422 -1.11735 3.05674 1.01997 0.96099 3.09851 -1.14067 3.09294 -1.05273 0.99128 -1.14895 0.98857 3.03258 -0.96274 -3.09976 1.13901 1.14957 -0.98745 -3.03186 -3.09295 1.05322 -0.99119 3.12145 -0.04953 -0.00888 3.10332 -3.12467 0.03268 0.00574 -3.12009 -3.10882 0.05316 0.00104 -3.12017 3.10624 -0.05763 -0.00255 3.11677 0.00422 3.13573 -3.10822 0.02329 0.00286 -3.13720 3.12362 -0.01645 0.00206 -3.13603 3.12738 -0.01071 0.00018 3.13696 -3.11936 0.01743 0.00366 3.13649 -3.12783 0.00499 -0.00522 3.14079 3.13484 -0.00234 -0.00679 -3.13960 3.13129 -0.00152 0.00371 3.14089 -3.13306 0.00412 -0.00010 -0.00019 -0.00010 -0.00006 -0.00002 -0.00008 -0.00005 0.00002 0.00001 0.00001 0.00000 0.00000 0.00003 -0.00004 -0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00005 -0.00004 -0.00003 -0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00005 0.00001 0.00002 0.00002 0.00002 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00002 -0.00001 0.00000 0.00001 -0.00024 -0.00040 -0.00019 -0.00087 -0.00063 -0.00046 -0.00033 -0.00037 -0.00038 -0.00036 -0.00063 -0.00063 -0.00062 -0.00035 -0.00010 -0.00044 -0.00019 0.00053 0.00068 0.00062 0.00048 0.00062 0.00056 0.00051 0.00066 0.00060 0.00210 0.00201 0.00209 0.00194 0.00185 0.00193 0.00182 0.00174 0.00182 0.00004 0.00004 0.00007 -0.00002 -0.00002 0.00000 0.00003 0.00004 0.00006 0.00008 0.00004 0.00006 0.00006 0.00002 0.00004 0.00003 -0.00001 0.00001 -0.00111 -0.00142 -0.00138 -0.00169 -0.00139 -0.00170 0.00037 -0.00006 0.00052 0.00008 0.00053 0.00009 -0.00002 0.00000 -0.00002 -0.00007 -0.00006 -0.00008 -0.00004 -0.00002 -0.00004 -0.00005 -0.00002 -0.00004 0.00001 0.00004 0.00002 0.00000 0.00003 0.00001 -0.00001 0.00002 0.00003 0.00000 0.00003 0.00004 0.00000 0.00003 0.00004 0.00004 0.00002 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00006 -0.00020 -0.00032 0.00011 -0.00002 0.00019 0.00013 -0.00011 -0.00017 -0.00020 -0.00019 0.00022 0.00023 0.00025 0.00018 -0.00018 -0.00025 0.00003 -0.00009 0.00015 0.00003 -0.00006 -0.00005 -0.00007 -0.00007 -0.00002 -0.00002 0.00004 0.00004 -0.00001 0.00006 0.00006 0.00013 -0.00016 0.00010 -0.00004 0.00022 -0.00014 0.00003 -0.00014 0.00002 0.00016 -0.00010 0.00016 -0.00010 0.00017 0.00000 0.00010 -0.00007 2.77076 1.92990 2.84669 2.86256 2.82129 2.88551 2.94249 2.07538 2.86892 2.08552 2.91791 2.91883 2.11601 2.93731 2.90838 2.92471 2.09457 2.09341 2.92396 2.09205 2.09522 2.08823 2.08208 2.08974 2.92501 2.09166 2.09798 2.92527 2.09800 2.09135 2.09216 2.09667 2.68143 2.67304 2.67734 2.67632 2.66822 2.07279 2.66711 2.06767 2.67227 2.06734 2.67207 2.07246 2.67411 2.07152 2.67447 2.07147 2.67080 2.07176 2.67024 2.07167 2.07116 2.07114 1.79631 2.07205 2.07528 1.96414 2.03883 2.15855 2.03367 2.00931 2.08190 1.98816 2.18271 1.98094 1.99775 1.90756 1.91373 1.92087 1.93991 1.89061 1.89102 1.86815 1.91577 1.89830 1.89286 1.96639 1.92140 1.94028 1.88944 1.91842 1.91680 1.92931 1.86775 1.93851 1.92161 1.88979 1.93318 1.91362 1.86517 1.92216 1.94148 1.92560 1.88335 1.88992 1.90004 1.94201 1.91620 1.91039 1.92644 1.90472 1.86228 1.94302 1.91122 1.91428 1.90574 1.92652 1.86120 1.93955 1.92296 1.90498 1.92382 1.90484 1.86605 2.10990 2.09761 2.07562 2.07513 2.13126 2.07635 2.10539 2.09589 2.08153 2.10350 2.07080 2.10870 2.10333 2.06194 2.11781 2.10473 2.09763 2.08061 2.09755 2.09072 2.09487 2.09959 2.09036 2.09323 2.10043 2.08921 2.09355 2.09737 2.09081 2.09499 2.08402 2.09860 2.10054 2.08481 2.09948 2.09888 -0.26160 1.78932 -2.39074 2.34039 -0.04124 -2.36801 0.07854 2.70341 -1.44933 0.62918 1.47377 -2.67896 -0.60045 -0.13592 -2.73569 2.56093 -0.03885 0.24708 -1.81882 2.33292 -0.93857 -3.00447 1.14728 2.64219 0.57630 -1.55515 -2.81486 -0.72758 1.38297 -1.56987 0.51741 2.62796 1.02538 3.11267 -1.05998 3.09080 0.98398 -1.05050 0.97617 -1.13065 3.11805 -1.09945 3.07692 1.04243 -3.08733 1.04806 -0.98529 -0.97632 -3.12412 1.12572 1.09905 -1.04875 -3.08209 3.09045 -0.06285 -1.15728 1.97260 1.00139 -2.15192 -0.61394 2.56000 -2.68222 0.49172 1.48571 -1.62354 -0.96891 -3.10678 1.13769 1.12172 -1.01616 -3.05487 -3.10450 1.04081 -0.99790 0.97053 -1.13854 3.10786 3.11165 1.00258 -1.03420 -1.11735 3.05677 1.01998 0.96098 3.09853 -1.14064 3.09294 -1.05270 0.99132 -1.14895 0.98860 3.03262 -0.96270 -3.09975 1.13901 1.14959 -0.98746 -3.03189 -3.09296 1.05318 -0.99125 3.12125 -0.04985 -0.00877 3.10331 -3.12448 0.03281 0.00563 -3.12026 -3.10902 0.05297 0.00126 -3.11993 3.10649 -0.05744 -0.00274 3.11651 0.00425 3.13564 -3.10807 0.02332 0.00280 -3.13726 3.12354 -0.01651 0.00204 -3.13605 3.12743 -0.01067 0.00017 3.13702 -3.11930 0.01755 0.00350 3.13658 -3.12787 0.00521 -0.00536 3.14082 3.13469 -0.00232 -0.00663 -3.13971 3.13145 -0.00162 0.00388 3.14089 -3.13296 0.00405 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000185 0.000018 0.009934 0.001287 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.881350e-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 R53 R54 1 1 2 2 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 24 6 41 3 4 5 4 6 25 9 26 7 8 27 13 14 10 28 29 11 30 31 32 33 34 12 35 36 12 37 38 39 40 15 17 16 18 19 42 20 43 21 44 22 45 23 46 24 47 23 48 24 49 50 51 1.4665 1.0214 1.5066 1.5149 1.493 1.5271 1.557 1.0982 1.5181 1.1036 1.5441 1.5446 1.1197 1.5544 1.5391 1.5477 1.1084 1.1078 1.5473 1.1071 1.1087 1.105 1.1018 1.1058 1.5478 1.1069 1.1102 1.548 1.1102 1.1067 1.1071 1.1095 1.419 1.4145 1.4168 1.4162 1.412 1.0969 1.4114 1.0942 1.4141 1.094 1.414 1.0967 1.4151 1.0962 1.4153 1.0962 1.4133 1.0963 1.413 1.0963 1.096 1.096 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 A92 A93 A94 A95 A96 A97 6 3 4 2 2 4 4 6 2 2 3 3 9 2 2 2 7 7 8 1 1 1 3 3 13 5 5 5 10 10 28 5 5 5 11 11 30 4 4 4 32 32 33 7 7 7 12 12 35 8 8 8 12 12 37 10 10 10 11 11 39 6 6 15 6 6 16 13 13 19 14 14 20 13 13 21 14 14 22 15 15 23 16 16 24 17 17 23 18 18 24 19 19 21 20 20 22 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 41 5 5 6 25 6 25 25 9 26 9 26 26 7 8 27 8 27 27 3 13 14 13 14 14 10 28 29 28 29 29 11 30 31 30 31 31 32 33 34 33 34 34 12 35 36 35 36 36 12 37 38 37 38 38 11 39 40 39 40 40 15 17 17 16 18 18 19 42 42 20 43 43 21 44 44 22 45 45 23 46 46 24 47 47 23 48 48 24 49 49 21 50 50 22 51 51 102.9109 118.7156 118.8805 112.5398 116.8046 123.6596 116.5222 115.1398 119.28 113.9 125.0759 113.48 114.4722 109.2982 109.6435 110.057 111.1497 108.3232 108.3497 107.0482 109.7668 108.7534 108.4549 112.6685 110.0829 111.1691 108.261 109.9176 109.8231 110.5407 107.0134 111.0667 110.0984 108.28 110.7632 109.6428 106.8664 110.1292 111.2448 110.3287 107.9099 108.2855 108.8574 111.2685 109.7896 109.4579 110.3784 109.1326 106.6999 111.3253 109.5063 109.6778 109.1921 110.3834 106.6385 111.128 110.1766 109.1489 110.2258 109.1401 106.916 120.8774 120.1953 118.9242 118.8947 122.1149 118.9643 120.6305 120.0837 119.2647 120.5223 118.6465 120.8207 120.5103 118.1327 121.3507 120.5938 120.1837 119.2104 120.1781 119.7942 120.0252 120.2975 119.7697 119.9327 120.3458 119.7039 119.95 120.17 119.7947 120.0348 119.4088 120.2386 120.3507 119.4514 120.2914 120.2567 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 41 41 41 5 5 5 5 3 3 3 4 4 4 6 6 25 25 2 2 2 4 4 4 25 25 25 2 2 2 3 3 3 26 26 26 2 2 2 8 8 8 27 27 27 2 2 2 7 7 7 27 27 27 1 1 3 3 14 14 1 1 3 3 13 13 5 5 5 28 28 28 29 29 29 5 5 5 30 30 30 31 31 31 7 7 7 35 35 35 36 36 36 8 8 8 37 37 37 38 38 38 6 6 17 17 6 6 15 15 6 6 18 18 6 6 16 16 13 13 42 42 14 14 43 43 13 13 44 44 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 18 18 49 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 6 6 6 3 3 4 4 5 5 5 5 5 5 4 4 4 4 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 24 24 24 3 13 14 6 25 9 26 7 8 27 7 8 27 9 26 9 26 1 13 14 1 13 14 1 13 14 32 33 34 32 33 34 32 33 34 10 28 29 10 28 29 10 28 29 11 30 31 11 30 31 11 30 31 15 17 15 17 15 17 16 18 16 18 16 18 12 35 36 12 35 36 12 35 36 12 37 38 12 37 38 12 37 38 11 39 40 11 39 40 11 39 40 10 39 40 10 39 40 10 39 40 19 42 19 42 21 44 21 44 20 43 20 43 22 45 22 45 23 46 23 46 24 47 24 47 23 48 23 48 24 49 24 49 21 50 21 50 22 51 22 51 19 50 19 50 20 51 20 -14.975 102.5438 -136.9688 134.1441 -2.3268 -135.6506 4.5192 154.9154 -83.0188 36.0704 84.4772 -153.4569 -34.3678 -7.7672 -156.7377 146.7557 -2.2148 14.126 -104.2496 133.6311 -53.8034 -172.179 65.7017 151.3571 32.9815 -89.1378 -161.3997 -41.8022 79.1183 -90.058 29.5395 150.46 58.6456 178.2432 -60.8364 177.0876 56.3757 -60.1933 55.9317 -64.7802 178.6508 -62.9956 176.2925 59.7235 -176.8954 60.0469 -56.4564 -55.9422 -178.9999 64.4968 62.9692 -60.0885 -176.5918 177.1335 -3.5197 -66.2286 113.1182 57.4551 -123.1981 -35.1975 146.6805 -153.7092 28.1688 85.0946 -93.0274 -55.5135 -178.0054 65.1859 64.2739 -58.218 -175.0267 -177.8726 59.6355 -57.1733 55.6098 -65.2327 178.0692 178.2842 57.4417 -59.2564 -64.0193 175.1382 58.4401 55.0607 177.5313 -65.3557 177.2123 -60.317 56.796 -65.8298 56.6409 173.7539 -55.161 -177.6032 65.2605 65.8656 -56.5766 -173.7129 -177.2127 60.3451 -56.7912 178.8461 -2.8377 -0.5089 177.8073 -179.0304 1.8724 0.3291 -178.7682 -178.1224 3.0457 0.0595 -178.7723 177.9743 -3.3017 -0.1464 178.5776 0.2418 179.6643 -178.0881 1.3345 0.1638 -179.7485 178.97 -0.9422 0.1182 -179.6811 179.1859 -0.6134 0.0103 179.7347 -178.726 0.9984 0.2099 179.7074 -179.2114 0.2862 -0.2992 179.9538 179.6129 -0.1342 -0.389 -179.886 179.4098 -0.0871 0.2125 179.9596 -179.5112 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 294.2414999999998 AuxInfo=1/0/N:9,23,24,12,19,21,20,22,10,11,15,17,16,18,7,8,4,13,14,5,3,6,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3/rA:51ONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s5;s5;s4;s7;s8;s10s11;s6;s6;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3536209 0.1685248 0.1288159 -9.92843 -9.90235 -9.90143 -9.89745 -9.89613 -9.89570 -9.89523 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-0.00004 -0.00010 -0.00085 -0.00002 -0.00008 0.00003 0.00225 -0.00011 -0.00077 0.00221 0.00167 -0.00025 0.00006 0.00008 -0.00034 0.00001 0.00002 0.00001 -0.00021 -0.00286 -0.00438 -0.00445 -0.00462 0.00038 0.00137 -0.00073 0.00283 0.00242 0.00333 -0.00390 0.00077 -0.00603 -0.00611 -0.00471 -0.00010 -0.00501 0.00042 0.00598 -0.00172 0.01024 0.00096 0.00589 0.04626 -0.04823 -0.01034 0.01007 0.02879 0.07048 -0.00682 0.00480 -0.00318 -0.01675 0.02139 -0.07794 0.01996 0.00451 -0.00394 -0.06857 -0.03299 -0.00452 -0.02309 0.00491 -0.07636 -0.02273 0.00322 -0.11370 -0.04943 0.01191 0.06114 -0.06756 0.02789 0.04165 0.01385 -0.00328 0.01360 -0.00399 -0.00025 -0.00503 0.00316 0.01511 0.00739 -0.00794 -0.00171 -0.00145 -0.00517 -0.00532 0.07292 0.14481 -0.10582 0.22246 0.00768 -0.13945 0.11612 0.11722 0.25531 0.39807 0.26851 -0.05773 -0.20105 0.35775 -0.36267 0.43299 0.18152 -0.01715 -0.34219 -0.06846 -0.10642 0.04211 0.08380 -0.02116 -0.12847 0.01513 0.11823 -0.14804 0.01624 -0.05637 0.26460 -0.12360 0.13841 -0.07422 -0.14398 0.62098 -0.26671 0.32362 -0.02869 0.36116 0.31367 -0.21108 0.09281 0.36944 -0.54616 -0.08625 -0.03811 -0.05049 0.40204 -0.41166 0.17197 -0.05700 -0.05224 -0.22833 -0.42230 0.19877 0.61647 -0.20132 -0.15107 -0.27717 -0.27235 -0.04344 0.35781 -0.19732 -0.14533 -0.22128 0.67910 0.51869 1.52810 1.45507 0.13139 -1.01828 0.91537 -0.83303 0.63645 -0.49425 0.49621 0.22296 -0.55601 0.22418 0.01966 0.58846 0.28107 0.00543 -0.41646 -0.51840 0.01223 -0.50043 0.33176 0.14857 0.39480 -0.35460 0.14530 0.10621 0.02154 -0.21754 -0.16627 0.32648 -0.06908 0.10901 0.68015 0.49751 0.03710 0.32148 -0.08232 1.34818 0.67765 1.03760 2.91844 -1.26393 -0.91837 0.13114 -0.13724 -0.08803 0.02955 -0.65680 0.43948 -0.08879 0.34217 -0.25637 0.04442 0.60858 -0.24587 0.55247 0.17295 -0.01082 -0.28290 -0.12499 0.17961 0.05863 -0.40375 -0.64612 0.24222 0.39682 -0.24146 0.25749 0.17554 -0.21973 0.07954 0.28404 0.24790 -0.54239 -0.00774 -0.22938 -0.13611 -0.28476 -0.00176 -0.13826 -0.29204 -1.32442 0.58968 0.20307 -0.46384 -1.26691 0.12996 -0.36829 2.08454 0.88300 -0.44635 0.61431 1.26977 0.50006 0.63647 -1.44440 1.18923 -0.39133 1.46674 1.33575 -0.82966 -0.05834 -0.43338 -0.02036 -0.14332 -0.87285 -0.08723 -1.87333 0.25532 0.24797 -0.07912 -0.06295 -0.08621 -0.01226 0.00754 -0.08800 -0.00340 -0.01829 -0.03835 -0.06839 -0.02461 -0.01869 0.00583 0.00721 0.00701 0.01494 -0.01004 -0.02690 -0.00680 -0.04070 -0.08203 0.03169 0.01372 -0.00461 -0.00783 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 C 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 50 H 1S 2S 51 H 1S 2S 1 2.1942 -0.5367 1.8081 2.8934 -139.2708 -138.3312 -138.3135 1.3883 -1.9401 -4.0329 -0.6323 0.3073 0.3250 1.3883 -1.9401 -4.0329 -49.9006 53.3792 -2.9992 -9.5862 -21.4585 -10.3160 -18.8335 13.2551 6.6289 0.9120 -7415.0764 -3168.1758 -887.1405 14.7885 142.8406 -165.3511 -204.0819 52.9656 -207.5999 -1852.9217 -1395.5620 -669.4298 -97.2803 -27.1327 -50.8512 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 0 294.2414999999998 AuxInfo=1/0/N:9,23,24,12,19,21,20,22,10,11,15,17,16,18,7,8,4,13,14,5,3,6,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3/rA:51ONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s5;s5;s4;s7;s8;s10s11;s6;s6;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3446201 0.1659543 0.1260549 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= 278 279 279 279 279 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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 51 51 51 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= 19701 NPrTT= 99375 LenC2= 17320 LenP2D= 53928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.53D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 279 281 282 282 283 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -982.682107216572 -982.823454300985 -0.141347084414 -983.112457011111 -0.289002710125 -983.118125282326 -0.005668271216 -983.129522901830 -0.011397619504 -983.130677389764 -0.001154487934 -983.130734871974 -0.000057482210 -983.130746141746 -0.000011269772 -983.130674125715 0.000072016031 -983.130682363214 -0.000008237500 -983.130680509244 0.000001853971 -983.130682809106 -0.000002299862 -983.130682821559 -0.000000012453 -983.130682822221 -0.000000000662 -983.130682822377 -0.000000000156 -983.130682822396 -0.000000000018 -983.130682822431 -0.000000000035 -983.130682822 17 9.787580705957e+02 -6.452590516574e+03 2.407242219443e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. 8.63252318e-01 -2.11152659e-01 7.11378068e-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 8 7 6 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 1 1 0.005675003 -0.001291194 -0.022544886 0.004773465 0.005505169 0.004688462 -0.001864196 -0.005412796 0.003109261 -0.006930843 -0.001190887 0.000322118 -0.004007580 0.001705317 -0.011921606 -0.002889949 -0.000232290 -0.002109682 -0.001468249 -0.001852246 0.001238160 -0.002888968 0.000450830 0.003168254 -0.007556639 -0.001350850 -0.010499093 0.007107921 -0.004919938 -0.002698473 0.001984808 0.008480422 0.000984768 0.006639937 0.002300045 0.000628515 -0.000729761 -0.005711770 0.000218633 0.006867673 0.001951845 0.002767910 -0.000206211 -0.002678124 0.004773095 0.000249808 0.006333419 -0.008020473 0.003645944 -0.000477937 -0.008848991 0.002308466 0.000177022 0.004057625 -0.002403078 0.001175113 0.009444549 -0.005285480 0.001774045 -0.006250083 0.002198632 0.006332208 -0.005191370 -0.001732177 -0.004982268 0.008123675 0.000087862 0.010570484 0.003032669 -0.009527352 -0.004665173 0.002018354 0.005535642 -0.001745826 -0.000895421 0.004171905 0.005496283 0.002358934 -0.001919733 -0.000163621 -0.001313135 -0.001308214 0.002730530 0.001131109 -0.001066199 -0.002023198 0.001477084 -0.000969010 -0.000620273 0.001346562 0.000938033 -0.002962992 -0.001124129 -0.002607573 -0.003880661 0.002825350 0.001154229 -0.000283160 0.002830211 0.005063228 -0.005029296 -0.000893069 0.000772349 -0.000674323 -0.000358844 -0.000586675 0.000367750 0.002343745 0.000158833 -0.001740944 0.001709516 0.000034707 0.000910810 0.000137160 0.001366058 0.000232326 0.000654658 -0.001329588 -0.000049806 -0.001488422 0.004481961 -0.002245889 0.007667011 -0.001919411 -0.003380938 0.003032176 0.000663877 -0.000359766 0.000169249 -0.000673997 -0.000999221 -0.000748643 0.004331634 -0.001185833 0.003267806 -0.001542924 0.001320864 0.004979327 -0.003742001 0.000565362 -0.003520473 0.001335439 0.003940239 -0.003241009 -0.001179948 -0.003099412 0.004528861 -0.000186411 0.005357183 0.001708198 -0.005025250 -0.002466636 0.000924797 0.022544886 0.004242028 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -983.142106504489 -983.142121780558 -0.000015276069 -983.142121156125 0.000000624434 -983.142121981980 -0.000000825855 -983.142121990597 -0.000000008618 -983.142121996364 -0.000000005767 -983.142121996481 -0.000000000116 -983.142121996513 -0.000000000033 -983.142121997 8 9.779240932934e+02 -6.414542215841e+03 2.388671901520e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 281488 IEndB= 281488 NGot= 939524096 MDV= 939345979 LenX= 939345979 LenY= 939259102 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. (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 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|50 H 1S|2S|51 H 1S|2S 1.13225 0.85948 0.93379 0.93508 1.10856 1.34918 1.01125 0.32940 0.53291 0.30575 1.15974 0.83032 0.85465 0.89918 0.87850 0.94357 1.10237 0.05847 0.16976 0.33470 1.17427 0.81395 0.73869 0.57644 0.82971 0.89082 0.90317 0.05074 0.03091 0.22657 1.17430 0.81411 0.74286 0.54599 0.86938 0.83360 0.90791 0.11861 0.02782 0.05329 1.17441 0.81406 0.73640 0.56071 0.79403 0.89403 0.88832 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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 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 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|50 H 1S|2S|51 H 1S|2S 1.13232 0.85942 0.93817 0.93665 1.10873 1.32191 1.01269 0.32412 0.52444 0.32798 1.15971 0.83039 0.84692 0.90188 0.88633 0.94838 1.09290 0.09210 0.18537 0.33290 1.17433 0.81393 0.74016 0.59346 0.82077 0.88801 0.89694 0.06137 0.02911 0.22619 1.17434 0.81409 0.74212 0.56174 0.86990 0.82732 0.89650 0.12305 0.01297 0.04949 1.17441 0.81406 0.73615 0.55985 0.78913 0.89500 0.89093 -0.02427 0.01807 0.14744 1.17442 0.81367 0.72837 0.68197 0.88752 0.89460 0.74269 0.04484 0.04850 0.03691 1.17429 0.81418 0.72290 0.63462 0.85815 0.90250 0.90078 0.07505 0.18166 0.18069 1.17428 0.81417 0.72278 0.63770 0.88593 0.86005 0.91824 0.11317 0.10241 0.20009 1.17420 0.81429 0.72446 0.72221 0.91607 0.90815 0.90469 0.18376 0.20585 0.19104 1.17430 0.81426 0.72261 0.62696 0.87257 0.87200 0.90862 0.12044 0.09408 0.18826 1.17430 0.81425 0.72193 0.63190 0.85144 0.90708 0.89526 0.05959 0.17032 0.17271 1.17431 0.81428 0.72331 0.62567 0.89362 0.85568 0.90306 0.14253 0.07004 0.18576 1.17443 0.81378 0.75250 0.44122 0.77570 0.89305 0.90439 0.17628 -0.16477 -0.17745 1.17440 0.81384 0.75348 0.43032 0.88337 0.80443 0.89327 -0.11576 0.05766 -0.12899 1.17437 0.81400 0.75020 0.54975 0.78112 0.92917 0.90894 0.23232 0.10013 0.13607 1.17439 0.81400 0.75306 0.55870 0.89564 0.80776 0.90912 0.03860 0.21978 0.21583 1.17439 0.81402 0.75110 0.56692 0.76223 0.90930 0.94153 0.24029 0.01585 0.23587 1.17436 0.81402 0.74912 0.55926 0.91517 0.81470 0.89195 0.07037 0.19338 0.21156 1.17441 0.81412 0.75386 0.52979 0.76959 0.91299 0.92178 0.23998 -0.01819 0.14948 1.17442 0.81413 0.75447 0.52979 0.91117 0.80069 0.89183 0.08971 0.16316 0.09434 1.17442 0.81413 0.75435 0.52843 0.76580 0.92771 0.90955 0.23965 0.08569 0.02824 1.17441 0.81411 0.75263 0.53483 0.89926 0.81096 0.89597 0.01373 0.22640 0.13542 1.17442 0.81417 0.75458 0.53685 0.76920 0.93176 0.90199 0.22726 0.12656 0.00825 1.17442 0.81416 0.75456 0.53912 0.91585 0.80772 0.87956 0.14173 0.19174 0.02492 0.51623 0.22089 0.51590 0.26217 0.51514 0.31022 0.51137 0.28153 0.51495 0.28265 0.51369 0.25996 0.51114 0.29242 0.50774 0.26953 0.50554 0.23281 0.50953 0.27863 0.51479 0.28214 0.51342 0.29640 0.51340 0.29636 0.51452 0.28085 0.51506 0.28500 0.51308 0.29448 0.45211 0.17089 0.51735 0.24928 0.51242 0.21688 0.51029 0.21261 0.51931 0.24541 0.51656 0.26155 0.51630 0.26118 0.51648 0.26019 0.51686 0.26079 0.51623 0.25844 0.51626 0.25872 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 O N C 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 H H -0.486432 -0.276872 -0.244256 -0.071516 -0.000794 -0.053483 -0.444825 -0.428838 -0.744729 -0.394105 -0.398767 -0.388267 0.410871 0.433978 -0.376058 -0.386877 -0.411491 -0.393898 -0.247804 -0.223697 -0.227991 -0.257710 -0.245031 -0.243768 0.262883 0.221929 0.174636 0.207101 0.202402 0.226346 0.196441 0.222735 0.261656 0.211842 0.203070 0.190180 0.190235 0.204626 0.199937 0.192441 0.377004 0.233374 0.270697 0.277107 0.235281 0.221886 0.222519 0.223333 0.222345 0.225335 0.225016 0.00000 9.80396712e-01 -4.20151088e-01 8.96577675e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4919 -1.0679 2.2789 3.5417 -137.2701 -137.5335 -140.2471 1.4267 -1.6085 -3.5298 1.0801 0.8168 -1.8968 1.4267 -1.6085 -3.5298 -39.4262 47.7773 4.9540 -8.4348 -25.5049 -12.6536 -19.7986 11.5598 6.8157 1.5395 -7503.1148 -3235.8225 -912.5336 46.0681 164.5468 -155.1576 -226.4373 71.6757 -229.7253 -1887.8909 -1412.7132 -685.6621 -105.1167 -24.5649 -47.8973 0 -983.142122 8.983E-9 3.749E-5 0.8030107,0.6072346,-1.4102453,1.0607523,-1.195897,-2.6243472 C01 [X(C22H27N1O1)] 0.9803967 -0.4201511 0.8965777 @ 0.000204011 -0.000070305 0.000120548 -0.000107536 -0.000040013 0.000092960 0.000075901 -0.000083722 -0.000164157 0.000046587 0.000139870 -0.000013770 -0.000036296 0.000026429 -0.000039682 -0.000051867 0.000021753 -0.000047217 -0.000006525 -0.000025674 -0.000004209 -0.000012992 -0.000008184 0.000009355 -0.000011832 -0.000034907 -0.000027613 0.000003074 -0.000012891 0.000000022 0.000002833 0.000008150 0.000000283 0.000025749 0.000008337 -0.000003721 -0.000021994 0.000018627 0.000039726 0.000009503 0.000040604 0.000020659 0.000020846 0.000010960 -0.000034300 0.000027617 -0.000001984 0.000029084 -0.000003204 -0.000064746 0.000003987 0.000007689 -0.000004902 0.000005388 0.000022860 0.000004015 -0.000021716 -0.000005586 -0.000010096 0.000018849 0.000009027 0.000008492 0.000006609 0.000008160 0.000006456 -0.000013415 -0.000018143 0.000011655 0.000002633 0.000000601 0.000020373 -0.000007367 -0.000003423 -0.000002811 0.000026566 0.000013261 -0.000022352 -0.000005750 0.000004511 -0.000001514 0.000031600 -0.000003401 0.000001296 -0.000004908 0.000002242 0.000007599 -0.000002975 0.000009657 -0.000000282 -0.000003574 0.000002336 -0.000003853 -0.000007675 -0.000012664 0.000006535 0.000004883 0.000000516 0.000024782 0.000000015 -0.000013753 -0.000004747 0.000033691 -0.000006377 0.000000368 -0.000003443 -0.000005696 0.000002601 -0.000007097 0.000002379 -0.000008300 -0.000009740 0.000005133 -0.000008694 -0.000004026 -0.000007785 -0.000008999 -0.000005247 -0.000007592 -0.000008176 -0.000001547 -0.000180524 0.000048293 -0.000014319 -0.000006293 -0.000008898 0.000005740 -0.000008820 -0.000001239 -0.000006152 0.000007500 0.000015811 0.000003623 -0.000005166 0.000005087 -0.000010216 0.000003234 -0.000007110 -0.000003475 0.000003179 0.000004591 0.000007032 0.000000951 -0.000007853 -0.000000405 -0.000000704 0.000008175 0.000000188 0.000013441 -0.000007568 -0.000000030 0.000005374 0.000008961 0.000004306 294.2414999999998 AuxInfo=1/0/N:9,23,24,12,19,21,20,22,10,11,15,17,16,18,7,8,4,13,14,5,3,6,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3/rA:51ONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s5;s5;s4;s7;s8;s10s11;s6;s6;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2029 CBGUSER 000246956 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C22H27NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 294.2414999999998 0 1 AuxInfo=1/0/N:9,23,24,12,19,21,20,22,10,11,15,17,16,18,7,8,4,13,14,5,3,6,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3/rA:51ONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s5;s5;s4;s7;s8;s10s11;s6;s6;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23188.inp" -scrdir="/scratch/" chk=000246956-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 000246956 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 16 14 12 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 1 1 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 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 2 0 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 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 (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| 0.000290 0.000080 0.099998 0.024306 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.494929e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2064.8041428455 294 684 294 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 51 51 51 1.00e+00 60 F C22H27NO 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 0 294.2414999999998 AuxInfo=1/0/N:9,23,24,12,19,21,20,22,10,11,15,17,16,18,7,8,4,13,14,5,3,6,2,1/E:(2,3)(5,6,7,8)(9,10)(11,12,13,14)(15,16)(18,19)/CRV:2.3,3.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,18.3,19.3/rA:51ONCCCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s2s3;s2;s1s3;s5;s5;s4;s7;s8;s10s11;s6;s6;s13;s14;s13;s14;s15;s16;s17;s18;s19s21;s20s22;s3;s4;s5;s7;s7;s8;s8;s9;s9;s9;s10;s10;s11;s11;s12;s12;s1;s15;s16;s17;s18;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3446201 0.1659543 0.1260549 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= 19701 NPrTT= 99375 LenC2= 17320 LenP2D= 53928. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 294 RedAO= T EigKep= 8.53D-04 NBF= 294 NBsUse= 294 1.00D-06 EigRej= -1.00D+00 NBFU= 294 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= 278 279 279 279 279 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -982.717164193189 -982.843453945292 -0.126289752103 -983.115257795637 -0.271803850345 -983.125382236942 -0.010124441305 -983.140336819258 -0.014954582316 -983.141910106349 -0.001573287092 -983.142006096651 -0.000095990302 -983.142018717677 -0.000012621026 -983.142151305478 -0.000132587800 -983.142158931049 -0.000007625571 -983.142156401605 0.000002529444 -983.142159682377 -0.000003280772 -983.142159707575 -0.000000025198 -983.142159708374 -0.000000000799 -983.142159708470 -0.000000000095 -983.142159708500 -0.000000000030 -983.142159708500 0.000000000000 -983.142159709 17 9.779239169314e+02 -6.414542329223e+03 2.388672109738e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 281980 IEndB= 281980 NGot= 939524096 MDV= 939345487 LenX= 939345487 LenY= 939258610 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= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 939523288 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= 770000000 NMat= 156 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= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.80D-14 1.00D-09 XBig12= 3.54D+02 6.64D+00. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.80D-14 1.00D-09 XBig12= 6.45D+01 1.24D+00. 153 vectors produced by pass 2 Test12= 1.80D-14 1.00D-09 XBig12= 3.06D-01 4.09D-02. 153 vectors produced by pass 3 Test12= 1.80D-14 1.00D-09 XBig12= 8.72D-05 6.79D-04. 86 vectors produced by pass 4 Test12= 1.80D-14 1.00D-09 XBig12= 1.91D-08 1.30D-05. 3 vectors produced by pass 5 Test12= 1.80D-14 1.00D-09 XBig12= 1.37D-12 7.75D-08. 3 vectors produced by pass 6 Test12= 1.80D-14 1.00D-09 XBig12= 9.78D-16 1.76D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 704 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 262.284 -19.501 244.259 -8.476 6.867 201.522 387.619 -37.497 403.438 -28.156 26.810 444.694 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9765.400S 2018-01-29T04:41:52.000+01:00 -18.73266 -14.01384 -9.96347 -9.94013 -9.93713 -9.93341 -9.90635 -9.90605 -9.90055 -9.90029 -9.89912 -9.89901 -9.89866 -9.89853 -9.89834 -9.89751 -9.89365 -9.89267 -9.89181 -9.89167 -9.89162 -9.89051 -9.88927 -9.88169 -0.92305 -0.88102 -0.77311 -0.76495 -0.75645 -0.70472 -0.68896 -0.66949 -0.66670 -0.66525 -0.66460 -0.65113 -0.61621 -0.57452 -0.55205 -0.54497 -0.53665 -0.53096 -0.52418 -0.52100 -0.49853 -0.49421 -0.46686 -0.45742 -0.44636 -0.43720 -0.41611 -0.40567 -0.40440 -0.39189 -0.39059 -0.38822 -0.38344 -0.38314 -0.37331 -0.36633 -0.36549 -0.36303 -0.35971 -0.34850 -0.34665 -0.33344 -0.32781 -0.31925 -0.31202 -0.30812 -0.30637 -0.30169 -0.29922 -0.29474 -0.29027 -0.28511 -0.28393 -0.27594 -0.26701 -0.26052 -0.25356 -0.22102 -0.21996 -0.21703 -0.21206 -0.20603 -0.20272 -0.03830 -0.03384 -0.02710 -0.02151 0.05059 0.06507 0.07540 0.08646 0.08751 0.09201 0.09824 0.10198 0.10512 0.11119 0.11200 0.11328 0.11958 0.12621 0.13379 0.13642 0.13970 0.14252 0.14494 0.14702 0.14941 0.15508 0.15863 0.16703 0.16867 0.17101 0.17781 0.18094 0.18339 0.18521 0.18712 0.19164 0.19366 0.19799 0.20543 0.21050 0.21183 0.21527 0.21774 0.22418 0.22848 0.23179 0.23420 0.23887 0.23983 0.25625 0.25983 0.26675 0.26883 0.27027 0.27964 0.28651 0.28811 0.29011 0.29296 0.29989 0.30525 0.31013 0.31405 0.32299 0.32720 0.33039 0.34398 0.34831 0.35187 0.35587 0.36171 0.36525 0.36645 0.36772 0.37025 0.37509 0.37566 0.39327 0.39664 0.39990 0.40385 0.40944 0.41061 0.41463 0.41699 0.42816 0.42928 0.43521 0.43902 0.44354 0.44955 0.46075 0.46834 0.47330 0.48173 0.48315 0.48615 0.48829 0.49495 0.50002 0.50700 0.51208 0.52848 0.54069 0.55299 0.56009 0.57435 0.57750 0.58664 0.60806 0.60970 0.62653 0.63493 0.64015 0.64331 0.65029 0.65944 0.67009 0.67712 0.68881 0.69656 0.70425 0.71629 0.72712 0.74594 0.76508 0.80309 0.81931 0.83906 0.85559 0.86232 0.87867 0.89561 0.90167 0.91059 0.92332 0.93068 0.94417 0.95613 0.95880 0.96196 0.97011 0.98385 0.98966 1.00884 1.01189 1.03990 1.04491 1.05250 1.06128 1.06563 1.07817 1.08598 1.09116 1.11074 1.11937 1.12588 1.13972 1.14474 1.15298 1.15423 1.17829 1.19600 1.19968 1.20605 1.21726 1.24039 1.24793 1.25439 1.28280 1.29666 1.32855 1.35101 1.36433 1.39200 1.41002 1.41598 1.45727 1.49872 1.53077 1.54644 1.58278 1.85076 22.30227 22.39473 22.45471 22.51598 22.55946 22.56769 22.56941 22.59392 22.59931 22.60457 22.63286 22.64963 22.66754 22.66878 22.67388 22.69108 22.69801 22.70163 22.71390 22.72957 22.78158 22.80610 31.54933 41.61759 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 O N C 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 H H -0.486505 -0.276758 -0.244886 -0.071299 -0.001108 -0.052960 -0.445012 -0.428683 -0.744675 -0.394035 -0.398836 -0.388276 0.411134 0.433319 -0.376103 -0.386537 -0.411531 -0.393741 -0.247825 -0.223800 -0.227997 -0.257800 -0.245080 -0.243675 0.263017 0.221900 0.174707 0.207178 0.202455 0.226341 0.196447 0.222730 0.261625 0.211830 0.203083 0.190217 0.190284 0.204637 0.199922 0.192466 0.377013 0.233358 0.270635 0.277057 0.235307 0.221904 0.222548 0.223321 0.222378 0.225339 0.224972 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 N C C C C C C C C C C C C C C C C C C C C C C -0.109492 -0.276758 0.018131 0.150601 0.173599 -0.052960 -0.035379 -0.005895 -0.048490 -0.000734 -0.003914 0.004112 0.411134 0.433319 -0.142744 -0.115902 -0.134475 -0.158434 -0.025921 -0.001253 -0.004677 -0.035423 -0.019741 -0.018703 0.00000 -9.35715307e-01 -2.94263283e-01 -9.89716876e-01 2.62283778e+02 -1.95012772e+01 2.44259180e+02 -8.47625060e+00 6.86654529e+00 2.01521531e+02 -5.7859 -5.0533 -0.0008 -0.0007 -0.0006 9.2514 18.4287 31.2510 43.7000 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.9000 30.9860 43.4778 48.1178 48.4853 62.9362 84.7601 106.5528 121.8533 156.4632 177.0437 190.6864 204.1772 222.9853 232.0557 241.5392 273.4312 303.0886 308.9588 341.7174 348.8287 399.9993 401.0308 402.9024 424.2873 439.5310 453.5725 469.0505 487.4123 515.0705 538.2351 553.8526 615.3905 616.2304 639.5600 656.6281 702.4842 708.1376 715.9930 748.7792 755.0780 774.4495 787.1270 788.3290 809.0618 812.6455 849.3710 853.3917 858.0020 877.1111 893.2636 896.2418 897.4984 925.1857 931.4647 934.8790 976.2779 979.2399 981.8468 988.7592 990.1272 992.0309 994.4081 996.7292 1002.1213 1026.5077 1027.9937 1047.1375 1049.6990 1054.6037 1063.4678 1076.9111 1080.8278 1096.7225 1101.0824 1115.4007 1134.6500 1140.9185 1164.1914 1169.7338 1171.0236 1171.3039 1183.5375 1188.4091 1195.0842 1206.5510 1239.2750 1245.5966 1254.0151 1260.1267 1300.7570 1306.2659 1308.8203 1316.7323 1324.6514 1333.7426 1340.3120 1341.3139 1343.7520 1363.7132 1377.6332 1380.1779 1390.2618 1399.1138 1420.9112 1430.7782 1440.4192 1460.3016 1463.0235 1464.6028 1465.2853 1471.8961 1473.7058 1478.5983 1478.7932 1482.5423 1588.9186 1592.0034 1606.1457 1612.6330 2863.0171 2965.7848 2966.7547 2969.9296 2975.5035 2979.0457 2983.5601 3028.5630 3030.9513 3031.4958 3035.3603 3039.7155 3041.4030 3048.2763 3072.0470 3095.3946 3104.1459 3113.4054 3114.8397 3123.9013 3124.9301 3136.5709 3137.0927 3154.1516 3154.5593 3166.7622 3169.3206 3.7640 4.5888 3.3782 3.6582 4.2447 4.2666 3.4830 3.4384 3.4982 1.4310 1.8615 4.1570 4.0957 2.2163 2.6067 4.5566 4.4906 3.0673 3.4252 3.4296 3.5141 3.4935 2.9395 2.8575 3.2506 3.7052 2.3287 2.7212 2.8568 3.2652 2.8461 3.3595 6.4120 6.3975 5.1566 5.2854 1.9336 1.7180 3.6839 1.9322 1.7715 1.9447 1.5347 1.5161 3.1501 2.4559 2.0299 1.2535 1.2534 1.7474 2.2749 2.4605 1.5689 1.8232 1.6037 1.9016 1.5119 1.4131 2.4667 4.4875 5.3031 2.8832 1.8818 1.3924 1.4308 2.1292 2.0904 1.4682 1.6346 1.1776 1.7614 1.5696 1.4360 1.6805 2.7463 2.6265 1.8092 2.1982 1.6270 2.0763 1.1005 1.3267 1.2510 1.1442 1.5624 3.2188 1.3821 1.4343 1.2828 1.2818 1.2691 1.3352 1.2832 1.3331 1.3752 1.3899 1.4699 1.5531 1.4814 1.5231 8.0823 6.9838 1.6583 1.5818 1.5277 2.1677 1.8705 1.0878 1.0885 1.0785 1.0884 1.0861 2.1771 1.1741 1.0991 1.8322 6.2744 6.2715 6.1168 6.0860 1.0820 1.0636 1.0647 1.0615 1.0601 1.0613 1.0370 1.0958 1.0898 1.0935 1.0971 1.1028 1.0692 1.1027 1.0987 1.0889 1.0994 1.0854 1.0852 1.0873 1.0875 1.0933 1.0934 1.0972 1.0970 1.0971 1.0974 0.0007 0.0026 0.0038 0.0050 0.0059 0.0100 0.0147 0.0230 0.0306 0.0206 0.0344 0.0891 0.1006 0.0649 0.0827 0.1566 0.1978 0.1660 0.1926 0.2360 0.2519 0.3293 0.2785 0.2733 0.3448 0.4217 0.2823 0.3527 0.3999 0.5104 0.4858 0.6072 1.4307 1.4314 1.2427 1.3427 0.5622 0.5076 1.1127 0.6383 0.5951 0.6872 0.5602 0.5551 1.2149 0.9556 0.8628 0.5379 0.5437 0.7920 1.0695 1.1645 0.7446 0.9195 0.8198 0.9792 0.8490 0.7984 1.4010 2.5849 3.0631 1.6718 1.0964 0.8150 0.8466 1.3219 1.3015 0.9485 1.0612 0.7717 1.1737 1.0725 0.9883 1.1909 1.9617 1.9252 1.3724 1.6859 1.2992 1.6738 0.8892 1.0724 1.0325 0.9521 1.3147 2.7608 1.2506 1.3111 1.1886 1.1992 1.2651 1.3423 1.2951 1.3618 1.4217 1.4568 1.5558 1.6463 1.5760 1.6689 9.0376 7.8381 1.8885 1.8243 1.8173 2.6145 2.2866 1.3668 1.3727 1.3631 1.3769 1.3864 2.7858 1.5124 1.4162 2.3727 9.3331 9.3651 9.2971 9.3251 5.2253 5.5119 5.5215 5.5165 5.5300 5.5496 5.4390 5.9217 5.8985 5.9209 5.9557 6.0035 5.8273 6.0367 6.1090 6.1469 6.2414 6.1987 6.2032 6.2518 6.2570 6.3374 6.3398 6.4316 6.4321 6.4825 6.4946 0.0813 0.2030 0.0684 0.0569 0.2161 0.0005 0.1906 1.0350 1.3068 0.2754 0.1080 0.7010 0.9525 0.0450 0.1361 1.2983 3.3647 0.3658 3.1266 4.1961 3.9087 5.3768 0.8718 0.1106 5.4777 2.4764 1.4622 0.2125 1.5268 12.3398 3.0357 3.8730 0.0763 0.0354 16.6572 17.3861 37.3648 83.4079 13.6401 10.6037 25.5740 65.6532 26.2593 15.6066 4.2944 26.0817 19.9260 0.2697 0.6937 1.8568 2.8141 17.9680 8.7475 0.5622 5.0893 2.0383 5.4998 0.7300 9.3558 3.4596 6.9123 17.0642 11.3375 1.2091 2.1199 8.5405 9.4755 1.5525 0.2752 0.4601 6.8916 2.2400 5.0191 12.2654 33.9030 0.5840 22.9314 1.8374 12.6850 21.8522 1.1169 5.1890 4.9418 0.6852 1.6000 8.4609 2.4078 5.0125 1.7358 4.1362 21.5934 3.3114 0.5540 0.6772 17.8176 2.6868 6.4932 11.1370 3.9208 35.5717 0.5293 0.9092 1.4742 27.3176 69.5607 9.0195 83.7028 7.1801 8.9130 15.3360 8.1558 20.1149 22.2072 5.1680 2.1219 18.5214 0.3878 0.7774 10.6583 3.4779 51.2358 35.8324 37.5378 36.7481 21.0665 24.2996 37.0473 43.1991 153.8674 44.3338 16.4113 4.4063 263.6872 112.5606 38.9122 9.5662 8.3199 10.7937 4.1871 2.6436 4.3729 17.3391 51.2273 30.1298 27.4575 18.5697 10.0243 8 7 6 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 1 1 0.01 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 -0.01 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