Gaussian 09 GINC-KIMIK2125 CBGUSER 000045177 EM64L-G09RevD.01 10-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 296.2374999999998 0 1 AuxInfo=1/0/N:19,24,8,16,17,22,23,6,7,13,14,20,21,10,4,5,9,12,18,11,15,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,24.1/rA:50O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s9;s3s10;s11;s12;s12;s1s3;s13;s14;s15;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21519.inp" -scrdir="/scratch/" chk=000045177.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 000045177 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 16 14 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 15 4 5 9 11 15 40 6 25 26 7 27 28 8 29 30 8 31 32 33 34 10 35 36 11 37 38 12 39 13 14 16 41 17 42 18 19 43 19 44 20 21 45 22 46 23 47 24 48 24 49 50 1.2282 1.4697 1.4697 1.4627 1.4475 1.3846 1.0142 1.5294 1.0969 1.0979 1.5296 1.0979 1.0931 1.5245 1.0975 1.0959 1.5244 1.0977 1.096 1.0968 1.0955 1.5308 1.0981 1.0963 1.5405 1.1002 1.0951 1.5144 1.0977 1.3835 1.3836 1.395 1.0861 1.3949 1.0856 1.4858 1.3947 1.0861 1.3949 1.0861 1.3794 1.3793 1.0861 1.3949 1.0859 1.3947 1.0848 1.3948 1.0861 1.3951 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 11 11 15 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 2 2 2 10 10 35 9 9 9 11 11 37 3 3 3 10 10 12 11 11 13 12 12 16 12 12 17 1 1 3 13 13 19 14 14 19 15 15 20 16 16 17 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 2 2 2 3 3 3 4 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 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 5 9 9 15 40 40 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 10 12 39 12 39 39 13 14 14 16 41 41 17 42 42 3 18 18 19 43 43 19 44 44 20 21 21 17 45 45 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50 111.1899 110.4671 110.4715 122.3316 116.8117 120.8436 111.138 109.7697 110.8619 108.0791 109.5734 107.3021 111.1475 111.0229 112.2873 109.691 104.8219 107.6313 111.3419 109.5402 109.7469 109.4528 109.7089 106.9476 111.3199 109.5822 109.79 109.4439 109.6429 106.9609 110.4545 109.4985 110.0946 109.503 110.1012 107.1248 110.1876 110.9707 110.2784 108.8627 109.994 106.4718 112.8165 106.7132 113.0336 108.3309 111.4112 103.9176 109.7511 110.3993 106.7243 113.8304 108.9135 106.9325 119.1825 119.181 121.6365 119.1872 121.34 119.4726 119.1814 122.5074 118.3007 124.9783 119.2464 115.7656 119.9916 120.0025 120.0059 119.9976 120.0206 119.9812 118.8696 118.8635 122.2669 120.0057 119.9998 119.9945 118.8676 122.0482 119.0833 118.8751 123.6051 117.4748 119.9967 120.0138 119.9894 119.9953 120.0461 119.9564 119.9984 120.006 119.9954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 15 15 15 40 40 40 11 11 40 40 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 2 2 2 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 3 3 10 10 39 39 11 11 14 14 11 11 13 13 12 12 41 41 12 12 42 42 1 1 3 3 13 13 43 43 14 14 44 44 15 15 21 21 15 15 20 20 18 18 46 46 18 18 47 47 20 20 48 48 21 21 49 49 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 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 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 6 25 26 6 25 26 7 27 28 7 27 28 10 35 36 10 35 36 10 12 39 10 12 39 1 18 1 18 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 11 37 38 11 37 38 11 37 38 3 12 39 3 12 39 3 12 39 13 14 13 14 13 14 16 41 16 41 17 42 17 42 19 43 19 43 19 44 19 44 20 21 20 21 17 45 17 45 16 45 16 45 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 50 58.957 178.4633 -63.1652 -178.0137 -58.5073 59.8641 -58.972 63.4196 -176.0356 178.0011 -59.6072 60.9375 177.4342 -61.9139 55.818 -59.1193 61.5326 179.2645 145.9675 -87.7663 28.0952 -32.7319 93.5343 -150.6041 0.003 -178.8493 178.651 -0.2013 -55.8036 65.3994 -177.4687 -176.3136 -55.1106 62.0213 67.0636 -171.7334 -54.6015 55.8199 -65.3858 177.4164 -67.3393 171.4549 54.2572 177.3532 56.1474 -61.0503 52.328 -68.3404 174.1333 -68.9261 170.4055 52.8792 174.0152 53.3468 -64.1795 -52.3248 68.3409 -174.1262 68.9617 -170.3726 -52.8397 -174.0069 -53.3412 64.1917 -60.2051 -179.0587 67.3285 177.8857 59.0321 -54.5807 61.58 -57.2737 -170.8865 -54.9179 -179.2131 61.5843 62.9903 -61.3049 179.4925 176.6988 52.4036 -66.799 146.0402 -33.9418 -90.0143 90.0038 30.3089 -149.673 -179.9744 0.1911 0.0071 -179.8274 179.9807 -1.2172 -0.0008 178.8013 -0.0118 -179.9427 179.8258 -0.1051 -0.0007 179.7205 -178.8534 0.8678 -25.9355 154.0821 152.9867 -26.9957 0.0103 -179.912 179.9413 0.0189 -0.004 179.9183 -179.7254 0.197 -179.9837 -0.3243 -0.0018 179.6575 179.9878 -2.5159 0.006 177.5022 -0.0009 179.9439 -179.6705 0.2742 -0.0074 179.4485 -177.6571 1.7989 -0.0006 -179.8905 -179.9454 0.1647 0.0048 179.8948 -179.4516 0.4383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 300 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16661 LenP2D= 51317. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.26D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 Using GEDIIS/GDIIS optimizer. local minimum Step number 36 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00099 0.00270 0.00358 0.00455 0.00633 0.00647 0.00680 0.00811 0.00985 0.01123 0.01389 0.01789 0.01924 0.01942 0.02130 0.02156 0.02157 0.02157 0.02158 0.02159 0.02164 0.02167 0.02195 0.02199 0.02231 0.02252 0.02278 0.02304 0.02330 0.02369 0.02399 0.03001 0.03955 0.04110 0.04377 0.04482 0.04634 0.04812 0.04975 0.05063 0.05198 0.05439 0.05597 0.05718 0.05927 0.06136 0.06224 0.06825 0.07442 0.07981 0.07999 0.08115 0.08478 0.08629 0.09060 0.09190 0.09298 0.09358 0.11966 0.12235 0.12520 0.12856 0.14832 0.15302 0.15526 0.15747 0.15930 0.15979 0.15999 0.16001 0.16002 0.16005 0.16055 0.16104 0.16221 0.18324 0.18853 0.20339 0.21295 0.21915 0.21930 0.22001 0.22030 0.22252 0.22607 0.23434 0.23718 0.24288 0.24787 0.25439 0.26864 0.27497 0.28427 0.28939 0.29355 0.29800 0.31120 0.31743 0.33250 0.33742 0.33853 0.33914 0.33955 0.33992 0.34000 0.34044 0.34121 0.34135 0.34189 0.34217 0.34239 0.34412 0.34549 0.34686 0.35104 0.35201 0.35236 0.35264 0.35268 0.35273 0.35275 0.35276 0.35304 0.35402 0.35541 0.35993 0.36045 0.39096 0.40344 0.42484 0.42703 0.43151 0.43375 0.45331 0.45977 0.46472 0.46505 0.47206 0.47940 0.48062 0.48467 0.48830 0.51578 0.87996 RFO step: Lambda=-8.47833610D-09. 1 2 0.00093524 0.00000063 0.00000038 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 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 2.40940 2.80827 2.80117 2.80174 2.81316 2.61560 1.93138 2.91460 2.08659 2.12259 2.91525 2.12450 2.09109 2.92184 2.09215 2.09241 2.92184 2.09243 2.09297 2.09835 2.09161 2.92276 2.11314 2.08858 2.92676 2.09673 2.09133 2.89826 2.09181 2.68338 2.67927 2.66663 2.07314 2.67326 2.07056 2.85507 2.67526 2.07094 2.66992 2.07132 2.68015 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-3.01509 -0.97254 0.98025 -1.11848 3.11405 -1.15762 3.02684 0.97618 3.08536 0.98663 -1.06403 0.94438 -1.14957 3.08206 -1.14715 3.04207 0.99052 3.06708 0.97312 -1.07843 -0.94044 1.15485 -3.07881 1.14967 -3.03823 -0.98870 -3.06144 -0.96614 1.08338 -1.21144 2.93249 0.88664 2.90757 0.76831 -1.27755 0.87285 -1.26640 2.97093 -1.29852 2.82805 0.70130 0.83341 -1.32321 2.83323 2.88587 0.72925 -1.39750 1.33483 -1.77192 -2.76756 0.40887 -0.67008 2.50635 -3.10892 0.03598 -0.00075 -3.13903 3.10545 -0.04624 -0.00143 3.13006 0.00313 -3.13387 3.14138 0.00439 0.00124 3.13837 -3.13032 0.00681 -0.38452 2.72722 2.74130 -0.43014 -0.00330 -3.13975 3.13369 -0.00276 0.00114 3.13759 -3.13598 0.00047 3.13567 0.00518 0.02265 -3.10784 -3.12848 -0.03356 -0.01722 3.07770 -0.01023 3.13521 3.11988 -0.01786 -0.00061 3.12928 -3.09643 0.03347 -0.00783 -3.13759 3.12991 0.00015 0.01322 -3.14019 -3.11664 0.01313 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.006251 0.000935 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.686379e-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 R52 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 18 19 20 20 21 21 22 22 23 23 24 15 4 5 9 11 15 40 6 25 26 7 27 28 8 29 30 8 31 32 33 34 10 35 36 11 37 38 12 39 13 14 16 41 17 42 18 19 43 19 44 20 21 45 22 46 23 47 24 48 24 49 50 1.275 1.4861 1.4823 1.4826 1.4887 1.3841 1.022 1.5423 1.1042 1.1232 1.5427 1.1242 1.1066 1.5462 1.1071 1.1073 1.5462 1.1073 1.1076 1.1104 1.1068 1.5467 1.1182 1.1052 1.5488 1.1095 1.1067 1.5337 1.1069 1.42 1.4178 1.4111 1.0971 1.4146 1.0957 1.5108 1.4157 1.0959 1.4129 1.0961 1.4183 1.42 1.0958 1.4102 1.0949 1.4124 1.0971 1.4154 1.0955 1.4142 1.0956 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 5 11 11 15 2 2 2 6 6 25 2 2 2 7 7 27 4 4 4 8 8 29 5 5 5 8 8 31 6 6 6 7 7 33 2 2 2 10 10 35 9 9 9 11 11 37 3 3 3 10 10 12 11 11 13 12 12 16 12 12 17 1 1 3 13 13 19 14 14 19 15 15 20 16 16 17 18 18 22 18 18 23 20 20 24 21 21 24 22 22 23 2 2 2 3 3 3 4 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 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 5 9 9 15 40 40 6 25 26 25 26 26 7 27 28 27 28 28 8 29 30 29 30 30 8 31 32 31 32 32 7 33 34 33 34 34 10 35 36 35 36 36 11 37 38 37 38 38 10 12 39 12 39 39 13 14 14 16 41 41 17 42 42 3 18 18 19 43 43 19 44 44 20 21 21 17 45 45 22 46 46 23 47 47 24 48 48 24 49 49 23 50 50 112.1058 113.8845 112.7512 124.1106 116.7472 119.0908 110.6457 107.7295 111.2899 109.9607 108.8878 108.2893 111.1862 110.8619 108.8894 108.9767 109.8649 106.969 111.0867 108.4307 109.3137 109.6533 110.6676 107.5958 110.5228 108.7117 109.4982 109.5342 110.7431 107.764 110.1247 109.3243 110.6076 109.1973 110.5398 106.9782 111.1403 111.7642 108.4368 109.5498 108.9435 106.8699 111.0671 109.8088 109.1036 110.5349 109.0299 107.2021 111.026 108.3921 105.6307 115.0592 106.6177 109.6947 118.9097 122.5496 118.5114 120.9382 119.051 120.0105 120.7382 119.9839 119.2753 122.5237 121.4079 116.0619 120.0713 119.9065 120.0216 120.2252 119.8124 119.9619 117.4778 123.3205 119.1801 119.5153 120.2288 120.2552 120.4767 118.0476 121.4726 120.3182 120.7876 118.8416 120.1058 119.8844 120.0094 120.1486 119.8116 120.0364 119.757 120.1794 120.0601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 9 9 9 4 4 4 9 9 9 4 4 4 5 5 5 15 15 15 40 40 40 11 11 40 40 2 2 2 25 25 25 26 26 26 2 2 2 27 27 27 28 28 28 4 4 4 29 29 29 30 30 30 5 5 5 31 31 31 32 32 32 2 2 2 35 35 35 36 36 36 9 9 9 37 37 37 38 38 38 3 3 10 10 39 39 11 11 14 14 11 11 13 13 12 12 41 41 12 12 42 42 1 1 3 3 13 13 43 43 14 14 44 44 15 15 21 21 15 15 20 20 18 18 46 46 18 18 47 47 20 20 48 48 21 21 49 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 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 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 9 9 11 11 11 11 11 11 15 15 15 15 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 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 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 6 25 26 6 25 26 7 27 28 7 27 28 10 35 36 10 35 36 10 12 39 10 12 39 1 18 1 18 8 29 30 8 29 30 8 29 30 8 31 32 8 31 32 8 31 32 7 33 34 7 33 34 7 33 34 6 33 34 6 33 34 6 33 34 11 37 38 11 37 38 11 37 38 3 12 39 3 12 39 3 12 39 13 14 13 14 13 14 16 41 16 41 17 42 17 42 19 43 19 43 19 44 19 44 20 21 20 21 17 45 17 45 16 45 16 45 22 46 22 46 23 47 23 47 24 48 24 48 24 49 24 49 23 50 23 50 22 50 22 58.286 178.5149 -62.9187 -172.1924 -51.9635 66.6029 -58.6961 62.699 -179.881 171.1963 -67.4086 50.0113 145.6494 -91.6201 25.927 -85.1538 37.5767 155.1238 106.0009 -126.6981 -9.1937 -76.6398 50.6612 168.1656 -6.894 174.0225 175.8046 -3.2789 -55.928 64.6331 -178.3381 -174.814 -54.2529 62.776 66.6875 -172.7514 -55.7225 56.1669 -64.0812 178.4251 -66.324 173.4279 55.9342 176.7786 56.5305 -60.9633 54.108 -65.8662 176.588 -65.728 174.2978 56.752 175.7302 55.7561 -61.7897 -53.8835 66.1675 -176.4035 65.8706 -174.0784 -56.6494 -175.4087 -55.3577 62.0713 -69.4087 168.0237 50.8031 166.5929 44.0252 -73.1954 50.0116 -72.556 170.2234 -74.3933 162.0424 40.1863 47.7533 -75.811 162.3329 165.3512 41.7868 -80.0692 76.4917 -101.5073 -158.5583 23.4427 -38.3807 143.6203 -178.124 2.0657 -0.0435 -179.8538 177.9244 -2.6545 -0.0823 179.3389 0.1802 -179.5562 179.9887 0.2523 0.0716 179.8158 -179.3537 0.3906 -21.9564 156.3378 157.1381 -24.5676 -0.1897 -179.8947 179.5464 -0.1586 0.0652 179.7702 -179.6786 0.0263 179.6604 0.2958 1.2929 -178.0716 -179.2502 -1.9205 -0.9835 176.3462 -0.5833 179.6368 178.7592 -1.0207 -0.0343 179.2965 -177.4155 1.9153 -0.4478 -179.7715 179.3318 0.0081 0.7548 -179.9207 -178.5745 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 296.2374999999998 AuxInfo=1/0/N:19,24,8,16,17,22,23,6,7,13,14,20,21,10,4,5,9,12,18,11,15,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,24.1/rA:50O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s9;s3s10;s11;s12;s12;s1s3;s13;s14;s15;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.294781 0.000000 2.318451 3.458211 0.000000 5.120004 1.469707 4.472969 0.000000 5.132534 1.469671 4.435815 2.425174 0.000000 5.485045 2.473927 5.440832 1.529413 2.900288 0.000000 5.497095 2.474198 5.409414 2.900717 1.529604 2.504363 0.000000 6.168160 2.922583 6.145538 2.521929 2.521672 1.524461 1.524359 0.000000 4.514500 1.462664 2.918706 2.408898 2.408932 3.772857 3.773139 4.291394 0.000000 4.235003 2.455215 2.444482 3.766576 2.864277 4.927432 4.254768 5.189602 1.530794 0.000000 2.871011 2.982616 1.447488 4.318181 3.518355 5.219855 4.558007 5.572116 2.558403 1.540509 0.000000 3.477227 4.387197 2.432482 5.782798 4.619632 6.609799 5.585296 6.786829 3.919148 2.559676 1.514448 0.000000 4.113111 4.897737 3.643287 6.345355 4.743270 6.952470 5.476542 6.848530 4.719036 3.368961 2.500183 1.383511 0.000000 4.069697 5.440710 2.799281 6.757946 5.834425 7.717645 6.895947 8.029101 4.709057 3.368892 2.500215 1.383570 2.415876 0.000000 1.228153 4.073883 1.384614 4.877644 5.116180 5.558299 5.775521 6.385886 3.928316 3.690385 2.481161 3.260408 4.257037 3.604700 0.000000 5.138139 6.282060 4.768046 7.735117 6.057702 8.332026 6.747702 8.165255 6.027506 4.597997 3.782135 2.396344 1.394988 2.789805 5.308717 0.000000 5.103394 6.713867 4.158762 8.076894 6.945226 8.980319 7.943043 9.177910 6.019521 4.597760 3.782000 2.396212 2.789647 1.394859 4.801344 2.416001 0.000000 2.344976 5.067627 2.431705 5.573602 6.294272 6.291056 6.957704 7.347232 4.799271 4.792956 3.797973 4.533409 5.635249 4.547012 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5.792822 5.039737 6.828777 6.314770 8.102097 7.677191 8.476499 4.409291 4.691244 3.601587 2.229405 4.955196 6.046246 3.924456 4.632427 5.669599 6.041684 2.603665 3.079477 1.783847 0.000000 2.436435 2.596909 2.080721 3.384649 3.727487 4.084631 4.384268 4.921819 2.594573 2.145833 1.106940 2.172974 2.706464 3.412707 2.570469 4.089183 4.589941 4.054653 4.864315 5.015230 4.830081 6.367528 6.224201 6.884872 3.108772 4.346382 4.631078 3.748048 3.612787 4.933149 3.966072 5.356705 5.667675 5.630461 3.684528 2.714420 3.063974 2.606297 0.000000 3.233506 4.779357 1.022043 5.490557 5.941213 6.633230 7.023317 7.572420 3.775580 2.929976 2.151783 2.680354 3.452999 3.309114 2.082288 4.509550 4.400039 2.587545 4.909196 3.936286 2.581928 4.912337 3.914779 4.906428 4.922215 6.105510 6.533899 5.766132 6.360313 7.314967 6.787618 7.914536 8.099153 8.421609 4.485170 3.411239 2.720192 3.828208 2.987027 0.000000 3.694891 5.016198 3.134290 5.669818 5.965274 5.995382 6.284965 6.836831 5.050606 4.194628 2.721607 2.175499 1.097061 3.431571 3.548613 2.177928 3.915895 4.570275 3.443215 5.685389 4.862381 6.815582 6.145075 7.017574 5.254604 6.714417 6.978617 5.818424 5.179288 6.742781 5.529047 7.182858 7.756962 7.274325 6.103216 5.076056 4.830250 4.428533 2.502061 3.649841 0.000000 5.665332 4.964532 3.626351 6.314360 5.327295 7.228455 6.359560 7.518178 4.182131 2.651552 2.812120 2.182533 3.436909 1.095692 4.996450 3.918031 2.172013 5.955441 3.438260 7.264708 5.915897 8.325006 7.181472 8.291464 6.334035 6.934647 5.995673 4.549682 6.966956 8.224503 6.017899 6.878378 8.078095 8.300341 4.567272 4.722797 2.393567 2.428534 3.748614 3.423507 4.342862 0.000000 6.157118 7.182417 5.177361 8.018820 7.862839 8.231884 8.075994 8.848688 7.168022 6.004206 4.719859 3.452928 2.175846 3.918317 5.816779 1.095895 3.438180 6.566140 2.181194 7.776659 6.411745 8.707931 7.512738 8.596375 7.712266 9.064348 8.918882 7.465852 7.354747 9.037506 7.173288 8.793735 9.824699 9.161042 8.117054 7.347543 6.441841 5.956142 4.789391 5.317455 2.506225 5.013888 0.000000 7.498417 7.142031 5.477843 8.481934 7.388605 9.166897 8.135287 9.385080 6.577140 5.040100 4.764745 3.451449 3.914916 2.178156 6.786776 3.438418 1.096093 7.582849 2.178175 8.983373 7.229022 9.920105 8.366643 9.649567 8.478279 9.222890 8.169699 6.524545 8.705655 10.188249 7.559237 8.549320 10.079177 9.996870 7.027039 7.098495 4.876869 4.659889 5.538239 5.150855 5.011969 2.495380 4.346349 0.000000 7.703275 8.042631 6.081380 9.187319 8.456446 9.593760 8.875314 9.960513 7.771800 6.329257 5.479000 3.946363 3.442825 3.445440 7.118939 2.183368 2.181107 7.843217 1.095835 9.208012 7.448189 10.095384 8.520905 9.793032 9.044976 10.118070 9.421622 7.762380 8.876443 10.540491 8.058159 9.396525 10.839560 10.377675 8.491252 8.151424 6.465952 6.052318 5.938340 5.911148 4.349672 4.342624 2.515696 2.512419 0.000000 2.524192 5.674051 3.976129 5.139297 7.140363 6.056789 7.874788 7.514650 5.257490 5.749072 5.092262 6.250974 6.462004 7.388649 2.656676 7.719176 8.512560 2.161143 8.662883 1.094871 3.429016 2.190790 3.919012 3.450065 4.056367 5.488627 7.484987 7.655101 5.958369 6.037316 7.877139 8.943170 7.850139 8.237213 5.956542 4.214533 5.986956 6.772104 4.886974 4.436693 5.839172 7.563529 8.110363 9.416585 9.654956 0.000000 4.043077 6.618113 2.691759 7.073502 7.890694 8.122952 8.865064 9.250803 5.713422 5.003572 4.002996 4.178439 4.365500 4.801934 2.829860 5.118196 5.494638 2.194250 5.639304 3.449059 1.097082 3.922187 2.166447 3.435024 6.290372 7.699451 8.494931 7.794453 7.742290 8.646648 8.555107 9.819148 9.815775 10.028138 6.436647 5.134657 4.773551 5.881327 4.596826 2.087581 4.362011 5.128108 5.633152 6.230740 6.454900 4.341340 0.000000 4.925344 8.119801 5.834808 7.612928 9.574864 8.549298 10.384320 10.011971 7.514798 7.865030 7.186651 8.151849 8.283774 9.154421 4.678491 9.366617 10.146628 3.446151 10.247256 2.174474 3.921596 1.095536 3.440851 2.180471 6.546522 7.840241 9.849824 10.032454 8.460099 8.438486 10.391832 11.442007 10.286312 10.729149 8.085953 6.441673 7.861933 8.940191 7.176070 5.932895 7.717239 9.322259 9.671581 10.981325 11.143953 2.527769 5.017592 0.000000 5.826104 8.773362 5.014975 9.003922 10.113030 10.090490 11.120303 11.342468 7.808551 7.302553 6.425425 6.659190 6.741531 7.192111 4.751967 7.337624 7.752917 3.447637 7.823609 3.920060 2.175739 3.441184 1.095581 2.179719 8.096331 9.493179 10.605096 10.103619 9.769917 10.440053 10.880227 12.104422 11.824999 12.127909 8.414622 7.048885 6.947667 8.249231 6.947991 4.424171 6.637272 7.445443 7.681547 8.374146 8.488692 5.014302 2.486538 4.347584 0.000000 6.169293 9.396391 6.218920 9.235433 10.829457 10.280272 11.774176 11.676459 8.549373 8.480848 7.698832 8.307428 8.390974 9.069784 5.444541 9.207877 9.830978 3.935197 9.898317 3.441550 3.442273 2.182439 2.180080 1.095710 8.211224 9.564288 11.188993 11.059859 10.078507 10.369828 11.667347 12.811996 12.038324 12.440035 9.109629 7.578165 8.242212 9.535965 7.978766 5.923408 8.031434 9.267975 9.491612 10.543312 10.652799 4.359837 4.336370 2.514106 2.511433 0.000000 0.2385036 0.1584007 0.1056738 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= 278 279 279 280 281 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 19306 NPrTT= 97602 LenC2= 16426 LenP2D= 50275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.76D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 276 277 277 279 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.723912864342 -998.879893183280 -0.155980318938 -998.995281438166 -0.115388254887 -997.880504311052 1.114777127114 -999.081684944336 -1.201180633284 -999.182282794816 -0.100597850480 -999.193751526547 -0.011468731731 -999.194845329080 -0.001093802533 -999.195087757922 -0.000242428842 -999.195107748786 -0.000019990864 -999.195405719456 -0.000297970669 -999.195405378786 0.000000340669 -999.195406233787 -0.000000855001 -999.195406694201 -0.000000460414 -999.195406780686 -0.000000086486 -999.195406782567 -0.000000001880 -999.195406782754 -0.000000000187 -999.195406782789 -0.000000000035 -999.195406783 18 9.955896277291e+02 -6.359916444233e+03 2.347333398464e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855293. IVT= 278530 IEndB= 278530 NGot= 4160749568 MDV= 3245471008 LenX= 3245471008 LenY= 3245385303 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.35259089e-01 2.94899754e-01 -1.57532091e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 7 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 1 -0.028835052 -0.011291000 0.052964286 0.003596998 0.000429298 0.001636722 0.001083395 0.006623108 0.001084957 0.003865574 0.004995560 0.012995758 -0.003663284 0.001127897 0.018365606 0.000589465 0.003937296 0.000715316 -0.003272898 0.002192698 0.001694127 -0.002522693 0.001769037 0.002789748 -0.000436219 -0.010377390 0.008043626 0.013993535 -0.003100546 -0.012556452 -0.008220731 -0.000739275 0.008198830 -0.008755915 0.029399318 -0.008417921 -0.009675200 -0.010318803 0.008123328 0.012632994 -0.013104974 -0.008848192 0.014349121 0.007196528 -0.038141710 -0.008677696 -0.006878738 0.007131143 0.009285572 -0.005111405 -0.005657848 -0.028398144 -0.020091321 -0.004450306 0.003201486 -0.013314881 0.002295580 0.007644521 0.018667294 0.015698738 0.020407762 0.000801598 -0.019772473 0.002684645 0.008366715 0.007764862 0.008034900 -0.002520951 -0.011042700 0.011188382 0.006934207 -0.003907368 0.007005602 -0.000515312 -0.002883820 -0.009570897 0.002811767 -0.012268957 -0.009679323 0.000706107 -0.012301007 0.006399426 -0.006280702 -0.003940328 0.005048874 -0.001535050 0.003635350 -0.000136591 0.007554878 -0.002211056 0.005113485 -0.001569620 0.003556186 -0.006011497 -0.005137816 0.000258181 -0.005924000 0.001503282 -0.005877699 -0.003699099 0.003175137 0.005581559 -0.008381627 0.000353241 -0.013321268 0.005071667 0.004452033 0.001963429 0.004790433 -0.004463387 -0.006330110 -0.003798646 -0.001183422 0.003802649 -0.003156118 0.005312878 0.003185866 0.003291546 0.004646913 -0.002361455 -0.004389112 0.005280517 0.003060471 0.002821717 0.006549657 -0.001742609 -0.003630390 -0.004068944 0.004272093 0.005604504 -0.003320439 -0.002701452 0.001635879 -0.006518128 0.001427188 -0.006038585 -0.004053958 0.003416069 -0.004011880 -0.006409953 -0.001939115 0.001910199 0.004888325 0.003849324 0.004032718 -0.001226735 -0.005320111 0.005601195 0.003457459 -0.001517037 0.052964286 0.009738400 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -999.223498827418 -999.223523425640 -0.000024598222 -999.223523408313 0.000000017327 -999.223523493037 -0.000000084724 -999.223523526247 -0.000000033210 -999.223523533152 -0.000000006904 -999.223523533173 -0.000000000022 -999.223523533203 -0.000000000029 -999.223523533 8 9.939598142426e+02 -6.269798651925e+03 2.303411179803e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=927855293. IVT= 278530 IEndB= 278530 NGot= 4160749568 MDV= 3245471008 LenX= 3245471008 LenY= 3245385303 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.727064 -14.024114 -13.971299 -9.998358 -9.936105 -9.924274 -9.920015 -9.916837 -9.916521 -9.915901 -9.913853 -9.910893 -9.908988 -9.908154 -9.907924 -9.907741 -9.907234 -9.904636 -9.904414 -9.894329 -9.892952 -9.879026 -9.878496 -9.873424 -0.939321 -0.843887 -0.824523 -0.785290 -0.776541 -0.721326 -0.703387 -0.687800 -0.683043 -0.675954 -0.666160 -0.662312 -0.616045 -0.575731 -0.562946 -0.552575 -0.546658 -0.544569 -0.529172 -0.527982 -0.514570 -0.487006 -0.475163 -0.465324 -0.437982 -0.434709 -0.417662 -0.414071 -0.408733 -0.407911 -0.395071 -0.392401 -0.386245 -0.383561 -0.381606 -0.375259 -0.371342 -0.362093 -0.354774 -0.352261 -0.343910 -0.338659 -0.328543 -0.322722 -0.321641 -0.319968 -0.314595 -0.310246 -0.306321 -0.298631 -0.295219 -0.286542 -0.286022 -0.267217 -0.255948 -0.255474 -0.236005 -0.234684 -0.228325 -0.228025 -0.210363 -0.198179 -0.148596 -0.071502 -0.046720 -0.041076 -0.039218 0.011121 0.060935 0.085383 0.087615 0.094859 0.097810 0.102233 0.103391 0.107271 0.110144 0.115517 0.118394 0.124541 0.128924 0.130122 0.133361 0.135631 0.137758 0.139722 0.146329 0.147965 0.158577 0.162440 0.163325 0.168711 0.175579 0.177217 0.184861 0.189473 0.194045 0.201448 0.204719 0.205529 0.212060 0.214065 0.214977 0.219499 0.220936 0.224203 0.228326 0.236827 0.244270 0.245944 0.255966 0.258395 0.260925 0.264822 0.270171 0.272691 0.276782 0.280896 0.294389 0.294812 0.300426 0.309553 0.311726 0.315211 0.326323 0.329743 0.331481 0.334025 0.335710 0.345356 0.353314 0.357007 0.358171 0.363251 0.366069 0.368162 0.371011 0.373613 0.375555 0.384931 0.387448 0.392530 0.397523 0.401210 0.401966 0.405360 0.407689 0.412009 0.419464 0.420060 0.426083 0.440375 0.442594 0.447814 0.453064 0.456286 0.460067 0.469616 0.475128 0.478498 0.486720 0.491471 0.498052 0.502699 0.515083 0.523060 0.530688 0.542052 0.548237 0.560361 0.574597 0.587757 0.596123 0.612842 0.617186 0.620223 0.627166 0.628863 0.650706 0.658984 0.661605 0.682242 0.697083 0.712986 0.723080 0.733763 0.772769 0.780320 0.814097 0.829447 0.839621 0.857036 0.864834 0.875211 0.889285 0.894888 0.910456 0.911649 0.922652 0.933867 0.942418 0.948185 0.958896 0.966433 0.972043 0.978021 1.000218 1.004013 1.011556 1.023300 1.033558 1.046685 1.052813 1.078082 1.089527 1.105128 1.121309 1.122984 1.126605 1.135328 1.150829 1.158864 1.166796 1.178977 1.189373 1.191807 1.200837 1.228284 1.229608 1.257108 1.270208 1.287883 1.307012 1.324125 1.342599 1.374725 1.401910 1.436099 1.471423 1.477762 1.497948 1.556942 1.592022 1.761576 22.281182 22.341921 22.497107 22.501724 22.542622 22.547337 22.553788 22.587449 22.592578 22.603928 22.620759 22.644362 22.659033 22.671498 22.676002 22.684154 22.689657 22.693942 22.715077 22.767855 22.779574 31.525291 31.563745 41.591888 29.117357 22.044812 22.049165 15.956879 15.957842 15.953765 15.954816 15.955957 15.956105 15.954763 15.955823 15.954488 15.955634 15.955953 15.957808 15.955997 15.954632 15.954594 15.958365 15.958210 15.956410 15.957927 15.958478 15.957735 2.432204 2.040170 1.706992 1.503501 1.519147 1.470668 1.478241 1.645337 1.621748 1.597955 1.547139 1.451596 1.604774 1.554015 1.479701 1.476231 1.440177 1.418291 1.456939 1.595473 1.411814 1.143895 1.180704 1.027279 1.241230 1.297922 1.289284 1.171849 1.349847 1.321755 1.293861 1.217015 1.235551 1.133039 1.194949 1.190558 1.196930 1.146274 1.270181 1.641571 1.523616 1.277280 1.092322 1.293630 1.221540 1.197170 1.441104 1.300799 1.445153 1.310486 1.420733 1.175828 1.302131 1.113647 1.370780 1.405954 1.169153 1.259173 1.135116 1.395734 1.908927 2.262537 1.667775 1.639045 1.377796 1.415335 1.421116 1.932110 1.368589 1.604690 1.213659 1.208553 1.563146 1.409955 1.186511 1.212026 1.120556 1.168745 1.168657 1.151284 1.125201 1.174163 1.269652 1.250394 1.149963 1.136040 1.230207 1.386888 1.290982 1.375170 1.175494 1.244441 1.367750 1.337976 1.676290 1.586087 1.587366 1.525680 1.320440 1.175913 1.334742 1.190617 1.122861 1.459519 1.238368 1.188838 1.319180 1.253424 1.235056 1.435257 1.359184 1.271277 1.357760 1.549866 1.452423 1.402073 1.588726 1.445533 1.509523 1.398007 1.385397 1.647217 1.352940 1.371599 1.593724 1.603620 1.578436 1.481995 1.607962 1.791338 1.767810 1.779643 1.662056 1.695940 1.776465 1.587983 1.612804 1.483913 1.925658 1.661111 1.887163 1.728313 1.876563 1.815840 1.896799 1.813080 1.938992 2.003121 1.867626 1.906960 2.144284 2.218536 2.122716 1.815067 2.378679 2.123811 1.988487 2.161943 2.203766 2.012038 1.896168 2.124451 1.885005 2.227456 2.189090 2.049680 2.520454 2.068705 2.120303 2.164577 2.136053 2.135326 2.293359 2.312977 2.988524 2.054284 2.837215 2.447594 2.072512 1.963715 2.089032 2.103391 2.357547 2.422492 2.553480 2.470360 2.443080 2.342580 2.432235 2.558551 2.507525 2.587902 2.809761 2.764835 2.834631 2.691248 2.906553 2.804069 2.774689 2.836459 2.983547 2.904757 2.954376 2.816958 2.926527 2.936203 2.997994 2.978806 2.840438 2.879018 2.980814 3.030231 2.923158 2.882931 2.774723 2.687826 2.636330 2.647171 2.672459 2.632212 2.675939 2.772059 2.647711 2.681097 2.777085 2.737314 2.780107 2.830517 2.763841 2.692735 2.708704 2.776133 2.689236 2.770876 2.789292 3.003029 2.932623 2.926148 2.942677 2.895544 2.932580 3.800401 3.943984 5.190616 57.410891 57.407659 57.409363 57.410819 57.412440 57.406107 57.406396 57.405640 57.406581 57.409754 57.400467 57.400716 57.391926 57.396267 57.388565 57.383038 57.389519 57.381441 57.388143 57.381047 57.381219 80.072490 80.073362 105.843196 9.939598142426D+02 PT20316.400S 2017-05-10T19:41:41.000+02:00 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 O N 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 H -0.236956 -0.038604 -0.438437 -0.366504 -0.367511 -0.408611 -0.421175 -0.410406 -0.356802 -0.589533 -0.161539 0.571087 -0.448340 -0.400329 0.165440 -0.237343 -0.249222 0.286577 -0.250367 -0.372782 -0.377840 -0.230094 -0.258257 -0.236017 0.218262 0.173220 0.184124 0.214827 0.218256 0.193750 0.218044 0.192951 0.192387 0.218467 0.198181 0.214538 0.217454 0.257579 0.279179 0.294552 0.240152 0.222546 0.228618 0.226939 0.231306 0.277735 0.216718 0.236264 0.231959 0.235558 0.00000 -9.92427 -9.92001 -9.91684 -9.91652 -9.91590 -9.91385 -9.91089 -9.90899 -9.90815 -9.90792 -9.90774 -9.90723 -9.90464 -9.90441 -9.89433 -9.89295 -9.87903 -9.87850 -9.87342 -0.93932 -0.84389 -0.82452 -0.78529 -0.77654 -0.72133 -0.70339 -0.68780 -0.68304 -0.67595 -0.66616 -0.66231 -0.61605 -0.57573 -0.56295 -0.55257 -0.54666 -0.54457 -0.52917 -0.52798 -0.51457 -0.48701 -0.47516 -0.46532 -0.43798 -0.43471 -0.41766 -0.41407 -0.40873 -0.40791 -0.39507 -0.39240 -0.38624 -0.38356 -0.38161 -0.37526 -0.37134 -0.36209 -0.35477 -0.35226 -0.34391 -0.33866 -0.32854 -0.32272 -0.32164 -0.31997 -0.31460 -0.31025 -0.30632 -0.29863 -0.29522 -0.28654 -0.28602 -0.26722 -0.25595 -0.25547 -0.23600 -0.23468 -0.22833 -0.22803 -0.21036 -0.19818 -0.14860 -0.07150 -0.04672 -0.04108 -0.03922 0.01112 0.06093 0.08538 0.08762 0.09486 0.09781 0.10223 0.10339 0.10727 0.11014 0.11552 0.11839 0.12454 0.12892 0.13012 0.13336 0.13563 0.13776 0.13972 0.14633 0.14796 0.15858 0.16244 0.16332 0.16871 0.17558 0.17722 0.18486 0.18947 0.19405 0.20145 0.20472 0.20553 0.21206 0.21406 0.21498 0.21950 0.22094 0.22420 0.22833 0.23683 0.24427 0.24594 0.25597 0.25839 0.26092 0.26482 0.27017 0.27269 0.27678 0.28090 0.29439 0.29481 0.30043 0.30955 0.31173 0.31521 0.32632 0.32974 0.33148 0.33402 0.33571 0.34536 0.35331 0.35701 0.35817 0.36325 0.36607 0.36816 0.37101 0.37361 0.37555 0.38493 0.38745 0.39253 0.39752 0.40121 0.40197 0.40536 0.40769 0.41201 0.41946 0.42006 0.42608 0.44037 0.44259 0.44781 0.45306 0.45629 0.46007 0.46962 0.47513 0.47850 0.48672 0.49147 0.49805 0.50270 0.51508 0.52306 0.53069 0.54205 0.54824 0.56036 0.57460 0.58776 0.59612 0.61284 0.61719 0.62022 0.62717 0.62886 0.65071 0.65898 0.66161 0.68224 0.69708 0.71299 0.72308 0.73376 0.77277 0.78032 0.81410 0.82945 0.83962 0.85704 0.86483 0.87521 0.88929 0.89489 0.91046 0.91165 0.92265 0.93387 0.94242 0.94818 0.95890 0.96643 0.97204 0.97802 1.00022 1.00401 1.01156 1.02330 1.03356 1.04669 1.05281 1.07808 1.08953 1.10513 1.12131 1.12298 1.12660 1.13533 1.15083 1.15886 1.16680 1.17898 1.18937 1.19181 1.20084 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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 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 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 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|50 H 1S|2S 1.13250 0.85920 0.96821 0.87291 1.18354 1.13770 1.05895 0.34475 0.38339 0.34803 1.15938 0.83091 0.82777 0.75431 0.91399 1.03088 1.07036 0.05851 0.19261 0.24153 1.15920 0.83104 0.82454 0.72761 0.98542 1.02964 1.08407 0.19606 0.22833 0.32504 1.17434 0.81419 0.73108 0.63735 0.94766 0.79923 0.88030 0.18775 0.09498 0.11402 1.17435 0.81421 0.73188 0.62524 0.80767 0.92710 0.89052 0.04974 0.19171 0.14347 1.17429 0.81423 0.72433 0.61993 0.85816 0.91932 0.88120 0.06664 0.18985 0.14572 1.17430 0.81423 0.72436 0.62250 0.89686 0.88197 0.87895 0.14156 0.13702 0.12078 1.17431 0.81428 0.72416 0.61322 0.87674 0.87043 0.90469 0.12945 0.10766 0.18287 1.17433 0.81412 0.72858 0.66146 0.87312 0.89255 0.86342 0.12040 0.10973 0.15150 1.17431 0.81409 0.72464 0.64427 0.89799 0.88616 0.87366 0.16198 0.12783 0.12760 1.17432 0.81397 0.72635 0.65432 0.78286 0.87329 0.94825 0.04071 -0.03090 0.18519 1.17441 0.81389 0.75253 0.43953 0.76998 0.89828 0.90902 0.20313 -0.18322 -0.21517 1.17439 0.81401 0.75273 0.56339 0.76294 0.93003 0.91743 0.22905 0.11647 0.13675 1.17438 0.81402 0.75009 0.56067 0.77343 0.91548 0.92709 0.24969 0.01292 0.22231 1.17452 0.81401 0.78926 0.25061 0.90228 0.81569 0.77713 0.07062 0.11514 0.13064 1.17442 0.81413 0.75508 0.52608 0.76174 0.91338 0.92841 0.24158 -0.01658 0.13879 1.17441 0.81412 0.75389 0.53029 0.76290 0.92370 0.91737 0.23137 0.08349 0.05035 1.17437 0.81388 0.75306 0.47863 0.89228 0.91763 0.79019 -0.09720 -0.18929 0.20560 1.17442 0.81417 0.75544 0.53400 0.76424 0.93341 0.90407 0.23549 0.13212 -0.00772 1.17440 0.81400 0.75523 0.56353 0.93860 0.91743 0.74860 0.10940 0.12441 0.21470 1.17439 0.81403 0.75105 0.55951 0.91493 0.92882 0.76681 0.03377 0.17033 0.24422 1.17442 0.81415 0.75600 0.52507 0.91067 0.93225 0.76181 -0.03221 0.14795 0.23325 1.17442 0.81414 0.75560 0.52097 0.92272 0.91705 0.76451 0.08166 0.04749 0.23853 1.17444 0.81416 0.75830 0.52439 0.93501 0.90623 0.75529 0.13376 0.00173 0.22439 0.51365 0.22585 0.51154 0.32840 0.51027 0.32287 0.51922 0.27949 0.51190 0.27918 0.51403 0.29818 0.51215 0.28456 0.51412 0.29939 0.51320 0.30115 0.51576 0.27365 0.51342 0.29741 0.51498 0.25389 0.51320 0.30223 0.51282 0.27453 0.50274 0.21312 0.49660 0.20350 0.51479 0.23697 0.51828 0.23540 0.51598 0.25681 0.51631 0.25931 0.51588 0.25480 0.51029 0.21739 0.51651 0.26214 0.51550 0.25296 0.51570 0.25495 0.51550 0.25267 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 O N 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 H -0.289166 -0.080260 -0.390966 -0.380913 -0.355893 -0.393670 -0.392524 -0.397801 -0.389235 -0.432534 -0.168352 0.437614 -0.397200 -0.400090 0.160128 -0.237019 -0.241890 0.260863 -0.239654 -0.360302 -0.357852 -0.223363 -0.237080 -0.227705 0.260504 0.160067 0.166867 0.201291 0.208924 0.187790 0.203286 0.186492 0.185652 0.210592 0.189173 0.231125 0.184565 0.212644 0.284145 0.299891 0.248243 0.246322 0.227213 0.224384 0.229318 0.272317 0.221353 0.231535 0.229342 0.231830 0.00000 7.26258524e-01 -6.30487954e-01 -9.41641471e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8460 -1.6025 -2.3934 3.4211 -130.2032 -133.7088 -141.7632 0.9224 0.0683 -0.2782 5.0218 1.5163 -6.5381 0.9224 0.0683 -0.2782 121.3734 -68.1850 31.1432 45.7557 24.4679 -4.1454 -0.5703 -42.9665 13.8441 -1.9104 -7508.2005 -4714.7983 -892.0905 129.1438 -101.2972 24.8215 7.2093 -28.8278 -30.1698 -2142.1570 -1578.3120 -982.9633 22.3341 41.8931 -59.0945 0 -999.2235235 8.132E-9 5.405E-6 3.7336218,1.127328,-4.8609497,0.6858016,0.0507721,-0.2068528 C01 [X(C21H26N2O1)] 0.7262585 -0.630488 -0.9416415 @ 0.000010769 -0.000015162 0.000000864 0.000006061 0.000002812 0.000001656 -0.000011858 -0.000013448 0.000008029 0.000002404 -0.000007504 0.000005468 -0.000002282 -0.000003324 -0.000008007 -0.000006774 0.000003103 0.000006180 -0.000003910 0.000001408 0.000007132 0.000001469 -0.000007532 -0.000001203 -0.000001998 0.000001841 -0.000002481 -0.000004767 0.000000077 0.000004883 0.000015974 0.000008685 -0.000008302 0.000005586 0.000000957 0.000003955 -0.000004227 -0.000004432 -0.000009883 -0.000000118 0.000015845 0.000001220 -0.000016734 0.000023670 0.000000090 -0.000003569 -0.000007127 -0.000009507 -0.000002259 -0.000003260 -0.000011748 0.000005617 0.000004612 0.000001476 0.000004185 -0.000000534 0.000007798 -0.000011477 -0.000004950 0.000000361 0.000006312 -0.000007145 0.000000353 0.000000604 0.000000878 0.000003288 -0.000000017 0.000003371 0.000000612 0.000000492 0.000001942 0.000003890 -0.000000368 0.000002597 0.000001096 -0.000001045 0.000003835 0.000001831 0.000001147 0.000001237 0.000002101 0.000001640 0.000000732 -0.000001396 -0.000002258 -0.000004648 0.000001251 0.000000049 -0.000003880 0.000002744 0.000000106 -0.000000896 -0.000001387 0.000000724 -0.000002410 -0.000002693 0.000000149 -0.000000120 0.000002655 -0.000000453 -0.000001340 0.000000009 0.000003278 0.000002672 0.000002452 -0.000001770 0.000002088 -0.000002306 0.000003385 -0.000003468 -0.000003121 0.000002041 0.000000769 -0.000003355 -0.000000862 -0.000000957 0.000003103 0.000002816 0.000008378 -0.000005125 0.000001807 -0.000004762 -0.000000385 -0.000000221 -0.000003342 -0.000009777 0.000001834 -0.000002567 -0.000004112 0.000000440 0.000002221 -0.000007584 0.000001793 0.000000250 -0.000004161 0.000003237 0.000001970 0.000005971 -0.000006769 0.000001748 0.000005328 -0.000000325 0.000001266 0.000005028 0.000000925 0.000001909 0.000002504 -0.000000784 0.000001934 0.000003205 296.2374999999998 AuxInfo=1/0/N:19,24,8,16,17,22,23,6,7,13,14,20,21,10,4,5,9,12,18,11,15,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,24.1/rA:50O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s9;s3s10;s11;s12;s12;s1s3;s13;s14;s15;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000045177 EM64L-G09RevD.01 10-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C21H26N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 296.2374999999998 0 1 AuxInfo=1/0/N:19,24,8,16,17,22,23,6,7,13,14,20,21,10,4,5,9,12,18,11,15,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,24.1/rA:50O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s9;s3s10;s11;s12;s12;s1s3;s13;s14;s15;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14046.inp" -scrdir="/scratch/" chk=000045177-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 000045177 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 16 14 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 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 (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| 0.000113 0.000028 0.056627 0.012329 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.107433e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1973.2041348187 292 680 292 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 50 50 50 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 0 296.2374999999998 AuxInfo=1/0/N:19,24,8,16,17,22,23,6,7,13,14,20,21,10,4,5,9,12,18,11,15,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,24.1/rA:50O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s9;s3s10;s11;s12;s12;s1s3;s13;s14;s15;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.652026 0.000000 2.332174 3.952435 0.000000 3.483600 1.486073 4.581634 0.000000 5.118294 1.482316 5.204574 2.462438 0.000000 4.313622 2.490686 5.657704 1.542341 2.929413 0.000000 5.754336 2.495995 6.189582 2.943112 1.542684 2.535025 0.000000 5.666067 2.940274 6.650299 2.546647 2.538298 1.546170 1.546170 0.000000 3.501665 1.482619 3.146164 2.488125 2.468858 3.836104 3.828103 4.369068 0.000000 3.784813 2.498869 2.503848 3.760966 3.232305 4.884692 4.481702 5.344421 1.546659 0.000000 2.912005 3.091078 1.488659 4.077759 4.119248 4.994493 5.032039 5.733603 2.552054 1.548773 0.000000 4.106536 4.334582 2.451340 5.428711 5.089319 6.131206 5.825598 6.720710 3.926155 2.600593 1.533693 0.000000 4.323164 5.153565 3.155252 6.049791 5.957515 6.497283 6.410191 7.179322 5.012986 3.877141 2.544448 1.419983 0.000000 5.380565 5.117774 3.427725 6.390422 5.601850 7.161297 6.447369 7.547281 4.532065 3.006210 2.588874 1.417809 2.438961 0.000000 1.274999 4.186909 1.384118 4.353345 5.612312 5.367142 6.461351 6.600582 3.605753 3.503146 2.538284 3.602838 3.953742 4.741945 0.000000 5.687451 6.438201 4.417399 7.397097 7.091189 7.755544 7.456345 8.326773 6.301134 5.042733 3.853542 2.463317 1.411118 2.822450 5.252369 0.000000 6.530423 6.412468 4.616975 7.681669 6.797796 8.323849 7.491725 8.649992 5.927529 4.409201 3.884418 2.462038 2.818836 1.414630 5.870651 2.443591 0.000000 2.432275 5.595572 2.456806 5.627547 7.030104 6.673763 7.927185 7.980612 4.870442 4.765626 3.872821 4.720973 4.960731 5.717082 1.510837 6.091923 6.723592 0.000000 6.664593 6.987507 5.025111 8.126326 7.465797 8.591335 7.951027 9.005639 6.692491 5.262378 4.383244 2.850531 2.448964 2.451453 6.089218 1.415686 1.412861 6.890838 0.000000 2.869601 6.152363 3.701878 5.847218 7.621990 6.842425 8.453151 8.257044 5.544417 5.775285 5.020326 6.018394 6.214691 7.068948 2.504299 7.379686 8.114112 1.418274 8.255907 0.000000 3.700156 6.634087 2.945228 6.867085 7.999017 7.935412 8.961840 9.172486 5.761849 5.337142 4.398237 4.874986 5.060240 5.646240 2.579919 5.951848 6.457718 1.419986 6.597455 2.447789 0.000000 4.268938 7.531244 4.885210 7.201021 8.991833 8.196879 9.852312 9.626307 6.846419 7.031283 6.287698 7.172348 7.316331 8.136782 3.813681 8.369487 9.096989 2.455385 9.206145 1.410187 2.826068 0.000000 4.866794 7.932370 4.342229 8.053446 9.316606 9.130591 10.294390 10.424084 7.027246 6.679554 5.805284 6.245486 6.364948 6.938914 3.864915 7.141902 7.657894 2.456864 7.754066 2.824611 1.412423 2.447427 0.000000 5.098742 8.325626 5.145611 8.200637 9.760860 9.249056 10.696577 10.630060 7.499116 7.423888 6.620802 7.272801 7.385432 8.083916 4.348966 8.270397 8.900421 2.839489 8.989334 2.448299 2.449722 1.415357 1.414159 0.000000 2.523364 2.104042 3.990386 1.104175 3.397814 2.181916 3.928034 3.502702 2.656316 3.809167 3.811328 5.228026 5.747806 6.320915 3.493274 7.140625 7.613033 4.673612 7.972710 4.795527 5.978473 6.146934 7.110292 7.184715 0.000000 4.246801 2.163834 5.281225 1.123227 2.771944 2.182216 3.379136 2.838966 2.833260 4.312133 4.889176 6.300461 7.041502 7.152056 5.033504 8.394799 8.491013 6.168338 9.047420 6.245690 7.420780 7.522664 8.526296 8.572540 1.805339 0.000000 5.731567 2.155942 5.856889 2.763220 1.124237 3.359445 2.184431 2.827502 2.810983 3.830408 4.923906 5.992969 6.957315 6.415626 6.209075 8.111159 7.654040 7.533691 8.425180 8.012787 8.532308 9.335897 9.788959 10.150352 3.759012 2.597733 0.000000 5.531007 2.117493 5.152808 3.410832 1.106557 3.929647 2.182768 3.499203 2.636807 2.884034 3.913714 4.638503 5.613067 4.906143 5.818124 6.621741 6.036137 7.238637 6.810979 8.002043 8.047175 9.355873 9.397761 9.987149 4.210419 3.770704 1.792911 0.000000 3.982168 2.761202 5.353856 2.164310 3.344491 1.107116 2.820505 2.183527 4.090905 4.845478 4.643194 5.612468 5.768903 6.738169 5.062768 6.974988 7.800028 6.408183 7.908772 6.675236 7.616208 8.044526 8.841757 9.033977 2.460973 3.088147 4.047122 4.161260 0.000000 4.673495 3.442094 6.332385 2.175889 3.927671 1.107258 3.503766 2.196623 4.650932 5.808521 5.858038 7.051560 7.347141 8.144331 5.828690 8.624790 9.317583 6.993425 9.536681 6.940628 8.332534 8.224293 9.429740 9.385882 2.529876 2.476526 4.170427 4.973330 1.786864 0.000000 5.573744 2.768656 5.940955 3.357273 2.168384 2.820030 1.107267 2.182104 4.085933 4.422136 4.688404 5.263438 5.668295 5.938523 6.262051 6.626721 6.862853 7.762967 7.175826 8.389835 8.729911 9.799990 10.094451 10.577879 4.151931 4.063878 3.093337 2.479875 2.654034 3.841559 0.000000 6.839245 3.446479 7.135330 3.940421 2.178792 3.504445 1.107552 2.197806 4.636371 5.217340 5.911757 6.590352 7.214855 7.043212 7.497479 8.159276 8.011040 8.964029 8.528716 9.513770 9.961226 10.908106 11.303047 11.734788 4.973349 4.190247 2.483108 2.520911 3.844326 4.359887 1.789142 0.000000 6.236505 3.367119 7.217044 2.833620 2.824112 2.181721 2.180074 1.110402 4.629776 5.790657 6.383683 7.477072 8.061985 8.231674 7.143491 9.246076 9.398176 8.456619 9.863642 8.636863 9.679106 9.967028 10.884994 11.016791 3.849414 2.669183 2.654078 3.834897 3.095948 2.501977 3.093697 2.498806 0.000000 6.373396 3.938679 7.472117 3.510555 3.503999 2.195540 2.194676 1.106834 5.401745 6.270710 6.520730 7.381481 7.678644 8.238437 7.377453 8.743533 9.243290 8.758212 9.477397 9.008495 9.956468 10.372194 11.206851 11.397732 4.348708 3.850912 3.842319 4.347983 2.510622 2.558256 2.507162 2.560342 1.782091 0.000000 4.492642 2.162880 4.026376 3.041284 2.607738 4.409469 4.118574 4.698175 1.118225 2.190905 3.507195 4.772625 5.970460 5.132792 4.524417 7.195719 6.518809 5.643537 7.435489 6.242673 6.474408 7.464817 7.663946 8.101872 3.389617 2.990882 2.516591 2.702228 4.867822 5.167658 4.596081 4.732660 4.720117 5.782730 0.000000 2.774308 2.110960 2.753340 2.511326 3.369658 3.984217 4.594273 4.835996 1.105227 2.173373 2.702234 4.215017 5.185461 4.984035 2.869223 6.540744 6.384215 3.998022 7.057236 4.528947 5.005526 5.814179 6.196133 6.540635 2.240262 2.802352 3.626672 3.702201 4.230256 4.603850 4.837366 5.492072 5.066680 5.853289 1.785853 0.000000 4.365301 3.444539 2.679606 4.622492 4.090197 5.870562 5.451639 6.323270 2.187769 1.109540 2.198943 2.999616 4.376907 3.033779 3.803953 5.421042 4.407838 4.807534 5.438133 5.864176 5.165359 6.992308 6.421757 7.235184 4.601590 5.010331 4.492917 3.654470 5.900178 6.744040 5.466437 6.106274 6.665150 7.290728 2.427704 2.594859 0.000000 4.650659 2.673759 3.436593 4.123150 2.907689 5.021344 4.055578 5.182971 2.176528 1.106682 2.177425 2.721546 3.975298 2.838600 4.477378 4.974425 4.123623 5.792822 5.039736 6.828777 6.314770 8.102097 7.677191 8.476499 4.409291 4.691244 3.601587 2.229405 4.955196 6.046245 3.924455 4.632427 5.669598 6.041683 2.603664 3.079477 1.783847 0.000000 2.436435 2.596909 2.080722 3.384649 3.727487 4.084631 4.384268 4.921819 2.594574 2.145832 1.106940 2.172974 2.706464 3.412707 2.570469 4.089183 4.589940 4.054652 4.864315 5.015230 4.830081 6.367528 6.224201 6.884872 3.108772 4.346382 4.631078 3.748048 3.612787 4.933149 3.966072 5.356706 5.667676 5.630461 3.684528 2.714420 3.063974 2.606297 0.000000 3.233506 4.779357 1.022043 5.490558 5.941213 6.633229 7.023317 7.572420 3.775580 2.929976 2.151782 2.680354 3.452999 3.309114 2.082288 4.509550 4.400039 2.587545 4.909195 3.936286 2.581928 4.912337 3.914779 4.906429 4.922215 6.105510 6.533899 5.766133 6.360313 7.314967 6.787617 7.914536 8.099153 8.421609 4.485170 3.411239 2.720193 3.828209 2.987027 0.000000 3.694891 5.016198 3.134291 5.669819 5.965274 5.995383 6.284966 6.836831 5.050607 4.194628 2.721607 2.175500 1.097061 3.431571 3.548613 2.177928 3.915895 4.570275 3.443215 5.685389 4.862380 6.815582 6.145075 7.017574 5.254604 6.714417 6.978618 5.818424 5.179289 6.742781 5.529047 7.182859 7.756963 7.274325 6.103216 5.076056 4.830251 4.428534 2.502062 3.649841 0.000000 5.665331 4.964532 3.626350 6.314360 5.327295 7.228455 6.359560 7.518178 4.182132 2.651552 2.812120 2.182533 3.436908 1.095691 4.996450 3.918031 2.172012 5.955441 3.438259 7.264708 5.915897 8.325005 7.181471 8.291464 6.334036 6.934648 5.995673 4.549682 6.966956 8.224503 6.017899 6.878379 8.078096 8.300341 4.567271 4.722797 2.393567 2.428535 3.748614 3.423507 4.342862 0.000000 6.157118 7.182417 5.177361 8.018820 7.862839 8.231884 8.075994 8.848688 7.168022 6.004206 4.719859 3.452929 2.175846 3.918317 5.816779 1.095895 3.438180 6.566140 2.181195 7.776659 6.411745 8.707931 7.512738 8.596375 7.712266 9.064348 8.918882 7.465852 7.354747 9.037506 7.173288 8.793736 9.824699 9.161042 8.117054 7.347543 6.441841 5.956142 4.789391 5.317455 2.506225 5.013888 0.000000 7.498417 7.142030 5.477843 8.481933 7.388605 9.166897 8.135287 9.385079 6.577140 5.040100 4.764744 3.451449 3.914916 2.178156 6.786776 3.438418 1.096093 7.582849 2.178174 8.983373 7.229022 9.920104 8.366642 9.649567 8.478279 9.222890 8.169699 6.524545 8.705654 10.188248 7.559237 8.549320 10.079178 9.996870 7.027039 7.098494 4.876868 4.659889 5.538239 5.150854 5.011969 2.495379 4.346349 0.000000 7.703276 8.042631 6.081381 9.187319 8.456446 9.593760 8.875314 9.960513 7.771801 6.329258 5.479000 3.946363 3.442826 3.445440 7.118939 2.183369 2.181107 7.843218 1.095836 9.208012 7.448189 10.095384 8.520905 9.793032 9.044977 10.118071 9.421623 7.762380 8.876444 10.540491 8.058160 9.396526 10.839561 10.377675 8.491252 8.151424 6.465952 6.052318 5.938340 5.911148 4.349672 4.342623 2.515697 2.512419 0.000000 2.524192 5.674051 3.976128 5.139297 7.140363 6.056788 7.874788 7.514649 5.257490 5.749071 5.092261 6.250974 6.462004 7.388649 2.656676 7.719175 8.512559 2.161142 8.662882 1.094871 3.429015 2.190790 3.919013 3.450065 4.056366 5.488626 7.484986 7.655101 5.958369 6.037316 7.877138 8.943170 7.850139 8.237212 5.956542 4.214533 5.986957 6.772104 4.886973 4.436692 5.839172 7.563529 8.110363 9.416585 9.654956 0.000000 4.043078 6.618114 2.691758 7.073503 7.890694 8.122951 8.865064 9.250802 5.713422 5.003572 4.002996 4.178439 4.365500 4.801934 2.829860 5.118196 5.494637 2.194251 5.639303 3.449059 1.097082 3.922187 2.166447 3.435025 6.290372 7.699451 8.494931 7.794453 7.742290 8.646648 8.555106 9.819148 9.815775 10.028138 6.436648 5.134657 4.773551 5.881327 4.596826 2.087580 4.362011 5.128108 5.633152 6.230739 6.454900 4.341341 0.000000 4.925344 8.119801 5.834807 7.612929 9.574864 8.549298 10.384321 10.011971 7.514798 7.865029 7.186651 8.151849 8.283774 9.154421 4.678491 9.366617 10.146627 3.446150 10.247255 2.174474 3.921595 1.095536 3.440850 2.180470 6.546521 7.840241 9.849823 10.032455 8.460099 8.438486 10.391832 11.442007 10.286312 10.729149 8.085954 6.441673 7.861933 8.940190 7.176070 5.932895 7.717239 9.322258 9.671581 10.981325 11.143953 2.527770 5.017592 0.000000 5.826104 8.773362 5.014975 9.003923 10.113030 10.090490 11.120303 11.342468 7.808552 7.302553 6.425425 6.659190 6.741532 7.192111 4.751967 7.337624 7.752917 3.447638 7.823609 3.920060 2.175739 3.441184 1.095581 2.179719 8.096331 9.493179 10.605096 10.103620 9.769917 10.440053 10.880227 12.104422 11.825000 12.127910 8.414622 7.048885 6.947668 8.249232 6.947991 4.424171 6.637272 7.445444 7.681548 8.374146 8.488693 5.014302 2.486538 4.347584 0.000000 6.169293 9.396391 6.218920 9.235434 10.829457 10.280271 11.774176 11.676459 8.549373 8.480847 7.698831 8.307428 8.390973 9.069784 5.444541 9.207877 9.830978 3.935197 9.898316 3.441549 3.442273 2.182439 2.180080 1.095709 8.211223 9.564288 11.188992 11.059860 10.078506 10.369828 11.667346 12.811996 12.038324 12.440035 9.109630 7.578165 8.242212 9.535965 7.978765 5.923407 8.031433 9.267975 9.491612 10.543311 10.652799 4.359837 4.336370 2.514105 2.511433 0.000000 C21H26N2O 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 0 296.2374999999998 AuxInfo=1/0/N:19,24,8,16,17,22,23,6,7,13,14,20,21,10,4,5,9,12,18,11,15,3,2,1/E:(4,5)(6,7)(8,9)(10,11)(12,13)(15,16)/CRV:1.3,2.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,18.3,19.3,21.3,24.1/rA:50O1NNCCCCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;s2;s2;s4;s5;s6s7;s2;s9;s3s10;s11;s12;s12;s1s3;s13;s14;s15;s16s17;s18;s18;s20;s21;s22s23;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s3;s13;s14;s16;s17;s19;s20;s21;s22;s23;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2385036 0.1584007 0.1056738 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= 19306 NPrTT= 97602 LenC2= 16426 LenP2D= 50275. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 292 RedAO= T EigKep= 9.76D-04 NBF= 292 NBsUse= 292 1.00D-06 EigRej= -1.00D+00 NBFU= 292 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= 276 277 277 278 279 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -998.786165270672 -998.922384971672 -0.136219701000 -998.984710561967 -0.062325590295 -998.254557676983 0.730152884983 -999.163543714334 -0.908986037351 -999.216144759915 -0.052601045581 -999.223209144539 -0.007064384623 -999.223393484326 -0.000184339788 -999.223548783739 -0.000155299412 -999.223511617006 0.000037166733 -999.223506647794 0.000004969212 -999.223512616473 -0.000005968679 -999.223512614842 0.000000001631 -999.223512706224 -0.000000091382 -999.223512713742 -0.000000007518 -999.223512713847 -0.000000000105 -999.223512713883 -0.000000000036 -999.223512714 17 9.939598787148e+02 -6.269798688982e+03 2.303411162734e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=927855197. IVT= 278434 IEndB= 278434 NGot= 939524096 MDV= 24245632 LenX= 24245632 LenY= 24159927 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= 42778 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523300 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=927591395. 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= 42778 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 4.65D+02 7.04D+00. AX will form 150 AO Fock derivatives at one time. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 1.00D+02 1.72D+00. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 3.43D-01 6.37D-02. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 150 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 8.62D-05 7.08D-04. CalDSu: requested number of processors reduced to: 2 ShMem 1 Linda. 85 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 2.50D-08 1.45D-05. CalDSu: requested number of processors reduced to: 3 ShMem 1 Linda. 5 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.40D-12 1.89D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 8.56D-16 1.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 693 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 259.811 10.166 277.546 0.148 -13.450 181.955 400.830 1.382 499.413 2.177 -51.233 353.140 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6329S 2017-05-10T20:12:17.000+02:00 -18.72707 -14.02411 -13.97129 -9.99836 -9.93610 -9.92428 -9.92002 -9.91684 -9.91652 -9.91590 -9.91386 -9.91090 -9.90899 -9.90815 -9.90792 -9.90774 -9.90723 -9.90464 -9.90441 -9.89433 -9.89295 -9.87902 -9.87849 -9.87342 -0.93932 -0.84389 -0.82452 -0.78530 -0.77654 -0.72132 -0.70338 -0.68780 -0.68304 -0.67595 -0.66616 -0.66231 -0.61604 -0.57573 -0.56295 -0.55258 -0.54666 -0.54457 -0.52917 -0.52798 -0.51457 -0.48701 -0.47516 -0.46533 -0.43798 -0.43471 -0.41766 -0.41407 -0.40873 -0.40791 -0.39507 -0.39240 -0.38624 -0.38356 -0.38161 -0.37526 -0.37134 -0.36209 -0.35477 -0.35226 -0.34391 -0.33866 -0.32854 -0.32272 -0.32164 -0.31997 -0.31460 -0.31025 -0.30632 -0.29863 -0.29522 -0.28654 -0.28602 -0.26722 -0.25595 -0.25547 -0.23600 -0.23468 -0.22833 -0.22802 -0.21036 -0.19818 -0.14860 -0.07150 -0.04672 -0.04107 -0.03922 0.01112 0.06094 0.08538 0.08762 0.09486 0.09781 0.10224 0.10339 0.10727 0.11014 0.11551 0.11839 0.12454 0.12892 0.13012 0.13336 0.13563 0.13776 0.13972 0.14633 0.14796 0.15858 0.16244 0.16332 0.16871 0.17558 0.17722 0.18486 0.18947 0.19405 0.20145 0.20472 0.20553 0.21206 0.21406 0.21498 0.21950 0.22094 0.22420 0.22833 0.23683 0.24427 0.24594 0.25597 0.25839 0.26093 0.26482 0.27017 0.27269 0.27678 0.28091 0.29439 0.29481 0.30042 0.30955 0.31173 0.31521 0.32632 0.32974 0.33148 0.33402 0.33571 0.34535 0.35332 0.35700 0.35817 0.36325 0.36606 0.36816 0.37100 0.37361 0.37556 0.38491 0.38745 0.39252 0.39752 0.40121 0.40196 0.40536 0.40769 0.41201 0.41946 0.42005 0.42609 0.44038 0.44259 0.44781 0.45306 0.45629 0.46006 0.46962 0.47513 0.47849 0.48673 0.49148 0.49805 0.50270 0.51508 0.52306 0.53069 0.54206 0.54823 0.56036 0.57460 0.58776 0.59612 0.61284 0.61719 0.62022 0.62716 0.62886 0.65071 0.65897 0.66162 0.68224 0.69708 0.71298 0.72308 0.73377 0.77277 0.78033 0.81411 0.82944 0.83963 0.85708 0.86485 0.87521 0.88929 0.89489 0.91046 0.91165 0.92265 0.93387 0.94242 0.94818 0.95890 0.96644 0.97205 0.97802 1.00022 1.00402 1.01156 1.02329 1.03356 1.04669 1.05282 1.07808 1.08953 1.10513 1.12131 1.12299 1.12661 1.13533 1.15083 1.15887 1.16680 1.17898 1.18937 1.19181 1.20083 1.22828 1.22961 1.25711 1.27021 1.28788 1.30701 1.32413 1.34260 1.37473 1.40191 1.43610 1.47142 1.47776 1.49794 1.55694 1.59202 1.76157 22.28118 22.34192 22.49711 22.50173 22.54262 22.54734 22.55379 22.58745 22.59258 22.60393 22.62076 22.64436 22.65903 22.67150 22.67600 22.68416 22.68966 22.69394 22.71508 22.76785 22.77957 31.52529 31.56375 41.59188 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 O N 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 H -0.289149 -0.080156 -0.390974 -0.380927 -0.355897 -0.393774 -0.392612 -0.397699 -0.389255 -0.432555 -0.168236 0.437622 -0.397227 -0.400167 0.160121 -0.237018 -0.241885 0.260805 -0.239659 -0.360290 -0.357825 -0.223348 -0.237085 -0.227709 0.260515 0.160055 0.166853 0.201299 0.208943 0.187801 0.203301 0.186492 0.185630 0.210589 0.189168 0.231137 0.184560 0.212646 0.284131 0.299883 0.248249 0.246344 0.227219 0.224386 0.229322 0.272314 0.221342 0.231537 0.229348 0.231835 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 N C C C C C C C C C C C C C C C C C C C C C -0.289149 -0.080156 -0.091091 0.039643 0.012255 0.002970 -0.002819 -0.001479 0.031051 -0.035348 0.115895 0.437622 -0.148978 -0.153823 0.160121 -0.009800 -0.017499 0.260805 -0.010337 -0.087976 -0.136483 0.008189 -0.007738 0.004126 0.00000 -7.01686241e-01 6.59408682e-01 -9.40492695e-01 2.59810925e+02 1.01657982e+01 2.77546148e+02 1.47860095e-01 -1.34502707e+01 1.81955359e+02 -9.1113 -6.3136 -0.0005 0.0000 0.0004 5.6241 15.1618 25.7935 26.9963 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.7366 25.7414 26.8430 29.5489 32.5192 49.9882 61.8848 85.3580 117.0510 123.9993 147.5881 162.8106 209.7856 239.5198 253.1026 260.7294 269.9376 314.1460 351.0228 363.7829 378.1448 401.7800 402.6161 408.4756 417.4381 452.9104 456.2423 470.3125 500.1183 537.6429 552.5831 573.8722 614.8110 616.5446 618.8547 659.4037 685.3391 702.5714 707.0482 725.4713 766.3005 782.2748 790.9064 805.7698 835.0384 851.1407 854.4807 857.9295 858.1163 884.7566 903.5531 923.4572 933.0005 935.1591 960.1650 980.0976 982.6746 983.8102 989.6090 991.0888 997.1138 1004.0642 1014.8850 1024.9353 1027.8942 1047.6919 1049.1269 1065.5102 1082.2512 1094.0840 1099.7495 1108.8084 1120.2925 1133.8005 1150.4133 1160.1669 1172.6115 1172.6828 1179.5999 1188.9134 1190.1397 1206.9293 1228.2886 1255.5195 1259.0574 1267.2050 1277.6204 1295.7998 1302.8299 1314.5320 1322.9227 1327.9903 1332.3541 1339.2520 1342.1121 1352.0338 1358.7399 1367.4978 1383.8859 1384.1348 1392.6244 1431.6757 1439.6021 1447.7234 1452.5622 1460.2973 1464.0402 1465.8538 1469.4012 1475.9135 1482.3845 1484.1718 1490.6209 1567.3329 1591.9186 1601.5628 1610.6927 1612.8481 2810.5540 2823.5256 2872.9958 2964.3058 2976.6102 2981.8749 2986.4924 3015.7713 3018.6894 3030.2865 3034.4488 3043.7261 3048.0478 3051.4687 3054.0718 3117.7907 3120.5097 3125.5185 3130.9168 3138.0836 3143.7840 3147.8187 3157.0712 3163.2260 3168.7079 3536.3514 4.3680 4.1171 3.9677 4.0489 4.7871 3.2434 5.7493 5.2193 4.2812 3.4586 4.1451 4.4022 3.8237 2.2691 2.8875 4.0351 2.8387 3.8628 2.4574 3.5204 1.9450 2.8328 2.8080 2.7858 4.2093 2.8786 2.9834 3.3156 2.9321 1.7436 2.6524 1.4197 6.3114 6.3191 4.2398 6.3107 4.9376 1.5375 1.7208 2.9411 1.9264 3.9021 2.3580 1.4764 2.4760 1.9024 1.2956 1.2795 1.6762 3.6069 2.3530 1.5583 2.0614 1.5759 1.3100 1.4732 1.6460 1.7912 5.1442 6.0862 1.3352 1.3450 2.4634 2.3084 2.2239 2.1964 2.1416 1.9694 1.5604 1.7492 2.0716 2.2058 2.5924 2.5936 1.4093 1.9984 1.0571 1.0583 1.4102 1.1258 1.1230 1.7057 1.6602 1.5691 1.5309 1.2389 1.5664 1.3589 1.4331 1.3310 1.3139 1.3427 1.3401 1.4086 1.4556 1.4365 1.4538 1.4121 6.1302 7.0043 1.4029 2.1858 2.1248 1.1636 1.0910 1.0876 1.1058 1.5022 1.2067 1.1017 1.1393 2.1206 2.1167 6.4170 5.9609 6.5627 6.1186 5.9875 1.0713 1.0699 1.0713 1.0620 1.0622 1.0616 1.0614 1.0866 1.0836 1.0958 1.0931 1.1027 1.0923 1.0928 1.1014 1.0871 1.0849 1.0874 1.0870 1.0919 1.0921 1.0960 1.0956 1.1015 1.1007 1.0770 0.0006 0.0016 0.0017 0.0021 0.0030 0.0048 0.0130 0.0224 0.0346 0.0313 0.0532 0.0688 0.0991 0.0767 0.1090 0.1616 0.1219 0.2246 0.1784 0.2745 0.1639 0.2694 0.2682 0.2739 0.4322 0.3479 0.3659 0.4321 0.4321 0.2969 0.4772 0.2755 1.4056 1.4153 0.9567 1.6167 1.3664 0.4472 0.5068 0.9120 0.6665 1.4069 0.8690 0.5648 1.0172 0.8120 0.5573 0.5549 0.7272 1.6635 1.1318 0.7830 1.0573 0.8120 0.7116 0.8338 0.9365 1.0214 2.9682 3.5223 0.7821 0.7989 1.4949 1.4287 1.3844 1.4204 1.3888 1.3174 1.0768 1.2336 1.4762 1.5978 1.9169 1.9644 1.0989 1.5848 0.8564 0.8575 1.1562 0.9376 0.9372 1.4639 1.4758 1.4573 1.4298 1.1721 1.5065 1.3444 1.4332 1.3551 1.3548 1.3951 1.4016 1.4885 1.5448 1.5471 1.5813 1.5558 6.9172 7.9063 1.6030 2.6397 2.5945 1.4369 1.3562 1.3664 1.3965 1.9018 1.5351 1.4139 1.4750 2.7521 2.7710 9.2877 8.9004 9.9179 9.3526 9.1766 4.9859 5.0256 5.2102 5.4984 5.5449 5.5616 5.5776 5.8224 5.8179 5.9287 5.9302 6.0190 5.9788 5.9954 6.0529 6.2258 6.2243 6.2589 6.2781 6.3350 6.3596 6.3985 6.4341 6.4938 6.5113 7.9356 0.8816 0.2427 0.1130 0.1521 0.0715 0.3774 5.1509 4.4804 0.3219 0.4743 0.1124 2.0202 1.6340 0.2287 0.2560 14.1991 5.1463 1.8330 2.8216 0.3853 1.5423 0.6816 0.1753 4.5623 4.5622 1.4762 1.7832 1.8749 7.7304 5.8975 24.8019 98.8943 1.2068 0.5854 16.9194 12.7508 9.1076 83.4614 64.1083 8.8965 34.0108 11.4216 20.5135 0.1611 3.2154 4.6975 4.1524 0.4742 0.8122 4.4273 3.4713 3.2244 9.3298 6.9073 4.1263 1.1773 5.2334 4.0264 1.2082 0.5293 1.3965 1.7246 9.4033 12.3641 9.2568 6.1595 5.2335 9.5724 15.5480 16.9216 22.2019 16.8360 4.5536 16.7799 10.2548 24.2948 0.3020 0.8227 15.8075 10.4765 2.3694 21.5070 2.4854 52.2764 41.9845 17.0696 3.4408 3.0168 25.1001 0.9557 6.0144 49.4987 7.7833 0.7974 19.6061 4.7802 8.3195 6.3088 3.5125 0.7848 0.4454 6.5110 18.5691 59.4920 5.2941 13.0512 16.4606 118.7118 26.2707 2.4070 11.8662 14.5216 144.1249 123.7484 2.3474 53.1149 2.8553 6.5664 61.3998 162.8690 142.4665 45.2348 45.1645 34.9805 33.5424 59.0210 11.0446 63.6315 6.1950 28.2715 13.0108 61.0404 86.0183 9.9174 3.6613 0.1158 1.6449 18.0973 22.1167 38.6415 17.6010 23.8165 23.4427 10.2136 8 7 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 1 -0.01 -0.12 -0.12 0.02 0.01 0.02 -0.02 -0.03 0.00 0.06 0.02 0.04 0.01 0.05 0.03 0.05 0.08 0.05 0.00 0.11 0.04 0.04 0.12 0.07 0.02 -0.04 0.01 -0.02 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