Gaussian 09 GINC-KIMIK2075 CBGUSER 000259424 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 270.22339999999986 0 1 AuxInfo=1/0/N:17,14,8,9,22,20,21,10,11,18,19,12,13,7,15,6,4,5,16,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,19.3,20.2/rA:49NNN2CCC3C3CCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s1;s5s6;;s8;s8;s9;s2s10;s2s11;s4;s3s5;s1;s6;s16;s16;s18;s19;s20s21;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26147.inp" -scrdir="/scratch/" chk=000259424.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000259424 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 4 6 16 3 12 13 15 5 14 23 7 15 24 7 17 25 9 10 26 27 11 28 29 12 30 31 13 32 33 34 35 36 37 38 39 40 41 18 19 42 43 44 20 45 21 46 22 47 22 48 49 1.5176 1.44 1.4318 1.3626 1.4984 1.4956 1.302 1.5721 1.5249 1.1173 1.5099 1.5104 1.1173 1.3511 1.4843 1.071 1.5344 1.5329 1.1061 1.1079 1.5326 1.1097 1.1079 1.5354 1.1095 1.1073 1.5386 1.1085 1.1089 1.116 1.1117 1.1126 1.1144 1.0971 1.0969 1.0975 1.0935 1.4075 1.4123 1.1007 1.0997 1.101 1.3966 1.0869 1.3934 1.0877 1.3972 1.0895 1.4001 1.0895 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 4 4 6 3 3 12 2 1 1 1 5 5 14 4 4 4 7 7 15 1 1 7 5 5 6 9 9 9 10 10 26 8 8 8 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 2 2 2 10 10 34 2 2 2 11 11 36 4 4 4 38 38 39 3 3 5 1 1 18 6 6 6 42 42 43 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 16 16 12 13 13 15 5 14 23 14 23 23 7 15 24 15 24 24 7 17 17 6 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 38 39 40 39 40 40 5 41 41 18 19 19 42 43 44 43 44 44 20 45 45 21 46 46 22 47 47 22 48 48 21 49 49 108.611 118.7884 123.3301 111.4186 121.675 114.3924 123.2044 104.0195 113.4609 106.4635 111.6199 111.0746 109.978 104.0214 110.228 110.7542 111.315 109.9955 110.3737 111.4433 120.9561 127.3359 111.5607 120.6166 127.8085 112.1727 110.3681 109.2049 110.3199 108.9285 105.6192 114.2281 109.4673 109.4246 109.2655 108.6205 105.465 113.6465 109.6846 109.635 109.1592 108.7273 105.6769 115.598 109.4177 108.374 108.0069 109.5393 105.429 116.0834 107.1586 106.7117 109.2142 110.4684 106.7661 117.8329 106.9352 106.8885 109.443 109.2345 105.8459 112.0472 111.9944 110.6461 107.0677 107.3805 107.4552 117.2596 127.7873 114.9524 122.8172 117.3577 119.8089 110.8831 111.5331 112.684 107.0661 106.8505 107.5314 119.6527 120.4553 119.8852 119.6577 119.888 120.4478 120.6186 119.5093 119.87 120.5867 119.6493 119.7635 119.6625 120.2356 120.1017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 6 16 16 16 4 4 16 16 4 4 6 6 12 13 3 3 3 13 13 13 3 3 3 12 12 12 2 2 1 1 1 14 14 14 23 23 23 1 1 1 5 5 5 23 23 23 4 4 15 15 24 24 4 4 7 7 24 24 1 1 17 17 1 1 1 7 7 7 10 10 10 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 19 19 1 1 18 18 16 16 45 45 16 16 46 46 18 18 47 47 19 19 48 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 4 4 4 4 4 4 6 6 6 6 16 16 16 16 3 3 12 12 12 12 12 12 13 13 13 13 13 13 15 15 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 15 15 15 15 15 15 7 7 7 7 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 5 14 23 5 14 23 7 17 7 17 18 19 18 19 15 15 10 34 35 10 34 35 11 36 37 11 36 37 5 41 7 15 24 7 15 24 7 15 24 38 39 40 38 39 40 38 39 40 6 25 6 25 6 25 3 41 3 41 3 41 5 25 5 25 42 43 44 42 43 44 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 20 45 20 45 21 46 21 46 22 47 22 47 22 48 22 48 21 49 21 49 20 49 20 49 -5.4327 116.0573 -122.8364 -153.2749 -31.785 89.3214 6.154 -179.3399 152.2158 -33.278 117.8794 -63.5914 -24.9838 153.5454 -160.6414 -20.885 70.2996 -52.0196 -166.0936 -72.5657 165.1152 51.0411 -55.1932 -178.8519 68.1476 83.4789 -40.1798 -153.1803 -172.0554 7.6234 3.0165 -116.4098 121.1507 -119.6915 120.8821 -1.5574 117.1752 -2.2511 -124.6906 -56.0073 64.33 -175.8089 61.1269 -178.5358 -58.6746 -175.1181 -54.7809 65.0803 0.4904 -178.2431 119.1746 -59.5589 -118.165 63.1015 -103.6553 76.6246 141.4504 -38.2697 19.0078 -160.7122 -4.1347 174.4857 -178.2078 0.4127 -135.6859 105.0906 -15.9674 37.879 -81.3445 157.5975 89.6996 -33.1762 -148.2975 -33.757 -156.6328 88.2459 -149.4436 87.6806 -27.4407 -73.2392 49.251 164.8669 50.2444 172.7346 -71.6495 165.7446 -71.7653 43.8507 -43.7975 78.3652 -167.1578 79.1878 -158.6495 -44.1725 -166.2402 -44.0775 70.3995 56.2394 177.4682 -65.3926 -66.5401 54.6887 171.8279 178.6358 -60.1354 57.0037 -32.8056 89.5853 -154.9567 -155.7174 -33.3265 82.1315 89.9395 -147.6696 -32.2116 177.1131 -3.8354 -1.3814 177.6701 -177.6197 1.4571 0.9557 -179.9674 0.8983 -179.6204 -178.1587 1.3226 -0.0383 179.6925 -179.1099 0.6209 0.0174 179.8654 -179.462 0.3859 -0.4509 179.7009 179.8185 -0.0297 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 294 294 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 17391 NPrTT= 87279 LenC2= 14985 LenP2D= 46678. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.41D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00175 0.00361 0.00419 0.00465 0.00545 0.00608 0.00701 0.00914 0.01280 0.01386 0.01438 0.01531 0.01726 0.01917 0.01995 0.02045 0.02096 0.02111 0.02125 0.02132 0.02139 0.02141 0.02215 0.02324 0.02473 0.03139 0.03402 0.03692 0.03928 0.04028 0.04043 0.04268 0.04669 0.04761 0.04812 0.04928 0.05047 0.05254 0.05486 0.05539 0.05786 0.05819 0.05918 0.06055 0.06697 0.07150 0.07254 0.07523 0.07648 0.08500 0.08595 0.08618 0.08867 0.09212 0.09670 0.09822 0.11576 0.12396 0.12594 0.13027 0.14640 0.15055 0.15443 0.15824 0.15864 0.15979 0.16000 0.16001 0.16005 0.16014 0.16023 0.16076 0.16102 0.16211 0.16589 0.16804 0.19097 0.21057 0.21805 0.21972 0.22222 0.22743 0.22930 0.23365 0.23715 0.24203 0.24851 0.26416 0.27797 0.28106 0.28234 0.28315 0.29068 0.29347 0.30030 0.30910 0.31327 0.31491 0.31858 0.31938 0.32021 0.32225 0.32250 0.32362 0.32439 0.32650 0.32666 0.32754 0.32811 0.32830 0.32872 0.32906 0.33016 0.33261 0.33624 0.33679 0.33782 0.33960 0.33986 0.34066 0.34400 0.34722 0.34869 0.34890 0.35143 0.35214 0.35353 0.37138 0.37221 0.40585 0.41247 0.42111 0.44449 0.45388 0.45957 0.46991 0.51675 0.52908 0.57249 0.69439 RFO step: Lambda=-2.12353325D-08. 1 2 3 0.00237201 0.00000239 0.00000000 0.00000113 0.00000056 0.00000056 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 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0.00033 0.00027 0.00014 0.00038 0.00024 0.00035 0.00029 0.00015 0.00026 0.00031 0.00018 0.00028 -0.00147 -0.00143 -0.00143 -0.00140 -0.00135 -0.00135 -0.00134 -0.00129 -0.00129 0.00029 0.00029 0.00038 0.00036 0.00037 0.00046 0.00030 0.00030 0.00039 0.00174 0.00181 0.00190 0.00185 0.00192 0.00202 0.00172 0.00179 0.00188 0.00022 0.00024 0.00010 0.00012 -0.00018 -0.00035 -0.00006 -0.00023 -0.00006 -0.00004 -0.00007 -0.00006 -0.00002 -0.00002 0.00014 0.00015 -0.00003 0.00003 -0.00005 0.00001 0.00007 0.00001 0.00007 0.00001 2.84480 2.70155 2.67285 2.59922 2.78609 2.78846 2.49350 2.98002 2.90612 2.10366 2.88059 2.85871 2.09688 2.58512 2.84926 2.05985 2.93985 2.93010 2.09912 2.09335 2.92984 2.09514 2.09386 2.92740 2.09449 2.09674 2.95359 2.09440 2.09181 2.08586 2.09330 2.08760 2.09574 2.08717 2.08527 2.08910 2.08927 2.69828 2.69946 2.08311 2.08987 2.08768 2.66300 2.06546 2.66421 2.06866 2.67404 2.07186 2.67245 2.07199 2.06928 1.89991 2.12715 2.22702 2.00163 2.16136 2.06331 2.12568 1.82308 1.97639 1.89738 1.96032 1.89034 1.91243 1.78782 1.96685 1.90666 2.00143 1.93640 1.86426 1.93801 2.14563 2.19859 1.94244 2.15918 2.18068 1.98404 1.92108 1.89627 1.92270 1.88380 1.85056 2.02178 1.88983 1.90940 1.90325 1.87795 1.85467 1.99908 1.89689 1.91721 1.89504 1.88565 1.86536 1.99745 1.91143 1.89055 1.87741 1.92581 1.85608 1.99313 1.87441 1.87787 1.91665 1.91228 1.88624 2.01876 1.84787 1.90035 1.91188 1.91722 1.86042 1.92220 1.96392 1.90550 1.88810 1.88955 1.89295 2.07951 2.16941 2.03395 2.12196 2.10476 2.05585 1.90076 1.96451 1.95050 1.87733 1.89427 1.87392 2.10911 2.08892 2.08456 2.10931 2.09335 2.08034 2.11054 2.07843 2.09395 2.11001 2.07939 2.09377 2.07116 2.10603 2.10593 0.22533 2.36357 -1.78975 3.12814 -1.01680 1.11306 -0.12586 2.97142 -3.01115 0.08612 2.67751 -0.42529 -0.75048 2.42991 -2.91082 -0.13277 1.44858 -0.68112 -2.70797 -1.35119 2.80230 0.77545 -1.25829 2.90431 0.90989 1.50786 -0.61271 -2.60714 -3.07638 0.03716 -0.23138 -2.39119 1.82275 -2.38009 1.74329 -0.32596 1.78862 -0.37118 -2.44043 -1.00516 1.10291 -3.07764 1.05485 -3.12027 -1.01763 -3.12659 -1.01852 1.08412 0.17202 -3.01279 2.30854 -0.87627 -1.86084 1.23754 -2.02448 1.14302 2.22235 -0.89334 0.06940 -3.04629 -0.03699 -3.13473 -3.13262 0.05283 -2.84660 1.35639 -0.75401 0.24388 -1.83632 2.33646 1.53227 -0.61117 -2.62540 -0.63401 -2.77744 1.49151 -2.65325 1.48650 -0.52773 -1.17276 0.94969 2.98489 0.99264 3.11509 -1.13289 3.00573 -1.15501 0.88020 -0.82069 1.28866 -2.97714 1.31566 -2.85817 -0.84078 -2.96288 -0.85353 1.16387 0.91569 3.02204 -1.19193 -1.20777 0.89859 2.96780 3.05837 -1.11846 0.95076 -0.47870 1.60718 -2.63809 -2.60675 -0.52087 1.51705 1.65870 -2.53861 -0.50069 -3.13516 -0.03095 -0.03131 3.07290 3.12362 -0.03866 0.01938 3.14029 0.02200 3.13898 -3.08231 0.03468 0.00216 3.13603 -3.11891 0.01497 0.00023 3.12978 -3.11654 0.01301 -0.01222 3.14141 3.13715 0.00760 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000005 0.009808 0.002372 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.227164e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 1 1 2 2 2 3 4 4 4 5 5 5 6 6 7 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 20 21 21 22 4 6 16 3 12 13 15 5 14 23 7 15 24 7 17 25 9 10 26 27 11 28 29 12 30 31 13 32 33 34 35 36 37 38 39 40 41 18 19 42 43 44 20 45 21 46 22 47 22 48 49 1.5054 1.4296 1.4144 1.3755 1.4743 1.4756 1.3195 1.577 1.5379 1.1132 1.5244 1.5128 1.1096 1.368 1.5078 1.09 1.5557 1.5505 1.1108 1.1078 1.5504 1.1087 1.108 1.5491 1.1084 1.1096 1.5629 1.1083 1.1069 1.1038 1.1077 1.1047 1.109 1.1045 1.1035 1.1055 1.1056 1.4279 1.4285 1.1023 1.1059 1.1048 1.4092 1.093 1.4098 1.0947 1.415 1.0964 1.4142 1.0965 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 4 4 6 3 3 12 2 1 1 1 5 5 14 4 4 4 7 7 15 1 1 7 5 5 6 9 9 9 10 10 26 8 8 8 11 11 28 8 8 8 12 12 30 9 9 9 13 13 32 2 2 2 10 10 34 2 2 2 11 11 36 4 4 4 38 38 39 3 3 5 1 1 18 6 6 6 42 42 43 16 16 20 16 16 21 18 18 22 19 19 22 20 20 21 1 1 1 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 6 16 16 12 13 13 15 5 14 23 14 23 23 7 15 24 15 24 24 7 17 17 6 25 25 10 26 27 26 27 27 11 28 29 28 29 29 12 30 31 30 31 31 13 32 33 32 33 33 10 34 35 34 35 35 11 36 37 36 37 37 38 39 40 39 40 40 5 41 41 18 19 19 42 43 44 43 44 44 20 45 45 21 46 46 22 47 47 22 48 48 21 49 49 108.8646 121.871 127.6094 114.6871 123.837 118.2145 121.7926 104.4658 113.2293 108.7145 112.3166 108.3082 109.5723 102.4381 112.6889 109.2398 114.6621 110.9566 106.8194 111.0411 122.943 125.9613 111.3001 123.7129 124.938 113.6767 110.073 108.6464 110.1645 107.9322 106.0279 115.8458 108.2745 109.4003 109.0451 107.6037 106.2611 114.5451 108.6811 109.8464 108.582 108.0358 106.8742 114.4459 109.5263 108.32 107.5604 110.3428 106.3419 114.2044 107.3925 107.5957 109.8149 109.564 108.0706 115.6682 105.8733 108.8886 109.5387 109.847 106.5925 110.1366 112.5182 109.182 108.1801 108.2629 108.4569 119.1475 124.3021 116.532 121.5863 120.5878 117.7904 108.905 112.5578 111.7611 107.5621 108.5297 107.3678 120.8434 119.6884 119.4339 120.8546 119.9416 119.1935 120.9256 119.0846 119.9747 120.8959 119.1392 119.9634 118.6673 120.6686 120.6604 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 6 16 16 16 4 4 16 16 4 4 6 6 12 13 3 3 3 13 13 13 3 3 3 12 12 12 2 2 1 1 1 14 14 14 23 23 23 1 1 1 5 5 5 23 23 23 4 4 15 15 24 24 4 4 7 7 24 24 1 1 17 17 1 1 1 7 7 7 10 10 10 26 26 26 27 27 27 9 9 9 26 26 26 27 27 27 8 8 8 28 28 28 29 29 29 8 8 8 30 30 30 31 31 31 9 9 9 32 32 32 33 33 33 1 1 19 19 1 1 18 18 16 16 45 45 16 16 46 46 18 18 47 47 19 19 48 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 4 4 4 4 4 4 6 6 6 6 16 16 16 16 3 3 12 12 12 12 12 12 13 13 13 13 13 13 15 15 5 5 5 5 5 5 5 5 5 14 14 14 14 14 14 14 14 14 7 7 7 7 7 7 15 15 15 15 15 15 7 7 7 7 17 17 17 17 17 17 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 5 14 23 5 14 23 7 17 7 17 18 19 18 19 15 15 10 34 35 10 34 35 11 36 37 11 36 37 5 41 7 15 24 7 15 24 7 15 24 38 39 40 38 39 40 38 39 40 6 25 6 25 6 25 3 41 3 41 3 41 5 25 5 25 42 43 44 42 43 44 11 28 29 11 28 29 11 28 29 12 30 31 12 30 31 12 30 31 13 32 33 13 32 33 13 32 33 2 34 35 2 34 35 2 34 35 2 36 37 2 36 37 2 36 37 20 45 20 45 21 46 21 46 22 47 22 47 22 48 22 48 21 49 21 49 20 49 20 12.8131 135.3252 -102.6492 179.1851 -58.3028 63.7228 -7.1642 170.2947 -172.5337 4.9252 153.4204 -24.3638 -42.9263 139.2895 -166.8079 -7.6459 83.0407 -38.9827 -155.1084 -77.3675 160.6092 44.4834 -72.0583 166.4466 52.1744 86.4235 -35.0715 -149.3438 -176.2566 2.1245 -13.15 -136.8848 104.554 -136.2565 100.0087 -18.5525 102.5962 -21.1386 -139.6998 -57.6158 63.1655 -176.3639 60.42 -178.7987 -58.3282 -179.1608 -58.3796 62.091 9.7691 -172.667 132.1752 -50.2609 -106.7067 70.8572 -115.9448 65.55 127.3856 -51.1197 4.0225 -174.4827 -2.0908 -179.6189 -179.4561 3.0158 -163.1219 77.6933 -43.2276 13.9478 -105.2371 133.842 87.7773 -35.0291 -150.4289 -36.3458 -159.1522 85.448 -152.0389 85.1546 -30.2452 -67.216 54.3991 171.0018 56.8575 178.4726 -64.9247 172.1977 -66.1872 50.4154 -46.9378 73.9166 -170.4953 75.4618 -163.6839 -48.0958 -169.6838 -48.8294 66.7587 52.4486 173.1336 -68.3143 -69.2207 51.4643 170.0164 175.2148 -64.1003 54.4518 -27.5273 91.9808 -151.2602 -149.4623 -29.9541 86.8049 94.9379 -145.554 -28.795 -179.6438 -1.7867 -1.7999 176.0573 178.9806 -2.1948 1.1141 179.9388 1.2635 179.8525 -176.5991 1.9899 0.125 179.6824 -178.7083 0.8491 0.0149 179.3212 -178.5616 0.7447 -0.7045 179.9891 179.7417 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.22339999999986 AuxInfo=1/0/N:17,14,8,9,22,20,21,10,11,18,19,12,13,7,15,6,4,5,16,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,19.3,20.2/rA:49NNN2CCC3C3CCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s1;s5s6;;s8;s8;s9;s2s10;s2s11;s4;s3s5;s1;s6;s16;s16;s18;s19;s20s21;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.758285 0.000000 4.578229 1.362644 0.000000 1.517614 4.607191 3.368281 0.000000 2.435270 3.693519 2.403658 1.572083 0.000000 1.439965 5.771397 4.628477 2.402393 2.367421 0.000000 2.306858 4.722589 3.593893 2.429277 1.509881 1.351133 0.000000 7.036229 3.094026 3.742675 5.776599 5.667318 7.606620 6.936209 0.000000 5.839632 2.998508 3.334651 4.750442 4.806587 6.453483 5.947044 1.534448 0.000000 6.884895 2.574012 3.076684 5.477174 5.162156 7.361882 6.535230 1.532862 2.545497 0.000000 5.759321 2.598633 3.158593 4.894624 4.624608 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2.847277 3.044059 7.220900 5.231316 9.416196 10.097999 10.806599 9.171776 11.807417 10.339975 11.612792 6.555518 6.749588 8.025231 0.000000 8.310049 4.099560 4.795170 6.832263 6.666169 8.847233 8.045196 1.107756 2.179272 2.165398 3.510266 3.530721 4.170784 6.638694 5.552440 9.100245 10.287557 10.491938 8.700946 11.381849 9.762280 11.067847 6.346350 6.722129 8.486984 1.772147 0.000000 5.691732 2.862366 2.958816 4.248656 4.239710 6.263022 5.591645 2.175101 1.108713 2.656519 2.180570 3.272596 2.987064 4.307292 3.240087 6.489948 7.688319 7.893228 6.166935 8.822642 7.326145 8.590942 3.689221 4.528002 6.173620 3.077212 2.668287 0.000000 7.023439 4.011114 4.496500 5.686291 5.804493 7.614870 7.023362 2.189287 1.108025 3.489170 2.161160 4.295461 3.536828 5.829381 4.694163 7.658107 8.947499 9.085596 7.102477 9.880869 8.105214 9.459861 4.900926 6.228656 7.567964 2.705664 2.342543 1.773401 0.000000 6.828161 2.862435 3.045682 5.342126 4.914695 7.264576 6.358458 2.175665 2.791569 1.108360 3.839604 2.173121 3.802723 5.002579 4.064332 7.802655 8.750807 9.088089 7.735261 10.130788 8.939914 10.081205 5.246287 4.653052 6.775107 3.100900 2.523271 2.404722 3.613187 0.000000 8.468671 3.461878 4.170129 7.003378 6.388040 8.763275 7.727510 2.191672 3.545248 1.109559 4.439244 2.166838 4.204723 6.764014 5.346688 9.504183 10.211231 10.794284 9.450730 11.868411 10.664374 11.826063 6.865791 6.113932 7.968696 2.567260 2.437901 3.680694 4.300466 1.781441 0.000000 7.328505 3.426348 4.318389 6.176011 5.842771 7.490102 6.706968 2.999346 2.186507 4.086571 1.108307 4.080963 2.171702 6.831212 4.431011 8.171823 8.647075 9.552706 7.881354 10.494170 9.010952 10.267649 5.396310 6.435689 6.945741 2.738131 3.766329 3.082406 2.417315 4.641495 4.925502 0.000000 5.599690 3.126621 3.447805 4.510981 4.360631 5.839686 5.201170 3.550376 2.169799 4.302084 1.106945 4.206929 2.207011 5.300547 3.120957 6.405580 7.011500 7.784225 6.143938 8.725062 7.310835 8.534155 3.669644 5.101613 5.600982 3.803950 4.322271 2.416563 2.516374 4.466474 5.348808 1.773148 0.000000 7.128472 2.089247 2.506668 5.838978 4.765678 7.084930 5.875216 3.545042 4.160611 2.185710 4.383049 1.103791 3.412269 5.897198 3.823153 8.377417 8.436231 9.540574 8.685645 10.780365 10.033442 11.019372 5.966202 4.372993 5.896389 3.876743 4.339527 3.991311 5.231666 2.450514 2.524432 5.137486 5.074719 0.000000 8.034753 2.094800 3.279165 6.737345 5.718030 7.947214 6.728855 2.926709 3.731657 2.185412 3.683527 1.107730 2.670349 7.013671 4.428413 9.252686 9.242324 10.504364 9.424628 11.712828 10.759754 11.845621 6.595914 5.623337 6.676198 2.731572 3.854821 4.052874 4.733500 3.085565 2.458832 4.099462 4.617592 1.789960 0.000000 7.474745 2.071102 3.356333 6.317204 5.429016 7.318811 6.210906 3.160983 3.130981 3.392617 2.194988 2.584914 1.104711 6.991508 3.925488 8.611144 8.481097 9.904942 8.684854 11.054944 9.984674 11.107903 5.889669 5.771848 6.154367 2.743823 4.233370 3.734938 3.982332 4.175727 4.099959 2.330742 3.051671 3.524889 2.250051 0.000000 6.061612 2.113503 2.774657 5.107897 4.197935 5.768775 4.721254 4.176067 3.510575 4.320674 2.202189 3.397590 1.109037 6.083612 2.756392 7.206548 6.829287 8.441129 7.397270 9.609082 8.715001 9.747859 4.678547 4.782311 4.651313 4.117387 5.244244 3.756456 4.331183 4.746169 5.251414 2.692984 2.381169 4.101507 3.505314 1.774844 0.000000 2.785992 5.713652 4.414825 2.180482 2.836386 3.683950 3.734943 6.965803 6.238477 6.365637 6.616579 6.334417 6.608539 1.104487 3.988205 3.415695 4.970272 4.250746 3.903502 5.286100 5.005508 5.623507 3.098276 2.470596 4.666635 7.923996 7.357668 5.160899 6.775698 5.453526 7.169697 7.705189 6.215580 6.088556 7.408178 7.607279 6.705488 0.000000 2.864218 6.124208 5.002490 2.209674 3.562467 4.184320 4.502311 6.795523 5.828087 6.575320 6.310009 6.823009 6.716484 1.103491 4.407124 2.934927 5.416357 4.015671 2.727872 4.741294 3.712222 4.632463 2.542227 3.672844 5.562596 7.787939 7.043653 4.762594 6.086358 5.671079 7.451800 7.313888 5.755132 6.844698 7.882136 7.761369 6.859986 1.788328 0.000000 3.480099 4.582489 3.498737 2.168981 2.805122 4.423716 4.174758 5.303638 4.568610 4.877907 5.165495 5.114199 5.385904 1.105504 3.280214 4.166443 5.879458 5.351016 4.175797 6.307638 5.346378 6.322540 2.517212 2.663754 5.085064 6.306337 5.626299 3.466401 5.055847 3.955301 5.729703 6.232232 4.872741 5.091612 6.198042 6.357907 5.698344 1.790895 1.792277 0.000000 3.869635 2.679737 2.146543 2.956683 2.237209 3.732143 2.856793 4.802385 3.738330 4.769495 2.931724 4.110251 2.614404 4.114433 1.105576 5.019979 4.944918 6.264052 5.295638 7.443272 6.656334 7.629444 2.591072 3.101008 3.191167 5.223193 5.712321 3.356241 4.474229 4.676460 5.843374 3.851161 2.421760 4.523315 4.738513 3.677963 2.200776 4.759776 4.871575 3.989662 0.000000 3.450110 7.185741 6.183108 4.482098 4.159916 2.136702 2.681760 9.683195 8.614687 9.355378 7.846731 8.492135 7.382900 5.763707 5.060538 4.150595 1.102335 4.210469 5.359445 5.402867 6.340814 6.373277 4.912280 4.771810 2.588703 10.162330 10.535139 8.002063 9.225897 9.011138 10.346557 8.640450 7.112892 8.425821 9.130236 8.293558 6.604560 5.734785 6.290377 6.529078 4.969059 0.000000 3.049746 7.967456 6.775592 4.378186 4.438683 2.185337 3.216465 10.270017 9.214923 9.849204 8.711113 9.154915 8.371240 5.310083 5.704098 3.402281 1.105913 2.991180 4.786986 4.168402 5.595525 5.357817 5.042771 4.821603 3.511020 10.903281 11.009310 8.433062 9.784117 9.317637 10.811383 9.609317 7.966197 8.979417 9.937774 9.355747 7.755565 5.060435 5.679802 6.253124 5.843665 1.781539 0.000000 2.821319 7.783554 6.735053 4.164691 4.492212 2.174604 3.354810 9.872815 8.636611 9.720397 8.006870 9.107693 7.887804 5.361961 5.488149 2.917157 1.104756 2.814016 4.011681 3.821269 4.775518 4.709597 4.444217 5.223932 3.784114 10.449608 10.603842 7.956267 9.064765 9.267087 10.763444 8.794158 7.118275 9.147777 9.843314 8.896460 7.204943 5.475306 5.582354 6.274024 5.306775 1.791553 1.781273 0.000000 2.722269 8.604942 7.340731 4.149508 4.903090 2.958141 4.242235 10.403546 9.274768 10.078112 9.059431 9.702142 9.041310 4.636203 6.275888 2.186184 2.636010 1.092984 3.440525 2.166625 3.909726 3.440111 4.781836 5.235229 4.965533 11.186827 10.962274 8.369535 9.673929 9.373795 11.040045 9.995053 8.248135 9.572519 10.618530 10.110123 8.612646 4.408799 4.598671 5.726815 6.470689 3.691480 2.169754 2.590569 0.000000 2.708307 6.689208 5.766375 2.665538 4.174167 3.983652 4.646527 7.365354 6.018508 7.573150 6.100947 7.719455 6.771137 2.994339 4.766841 2.190871 4.881776 3.444522 1.094688 3.911646 2.165997 3.439956 2.195202 4.859670 5.690116 8.190493 7.695965 5.193012 6.037743 6.908361 8.593501 6.914120 5.212663 8.011803 8.636177 7.854953 6.672605 3.843895 2.447597 3.633542 4.670790 5.739430 5.429527 4.582980 4.356931 0.000000 4.643964 10.619510 9.404782 5.939707 7.040932 5.219551 6.552435 12.017640 10.779506 11.873386 10.673566 11.706266 10.929229 6.169453 8.310128 3.452770 4.795004 2.165635 3.913393 1.096382 3.431335 2.180516 6.310870 7.428200 7.336489 12.849555 12.436174 9.875709 10.965582 11.107833 12.844752 11.536583 9.764425 11.668221 12.653845 12.025934 10.545541 6.083688 5.702268 7.254529 8.383475 5.798946 4.409657 4.279960 2.479496 5.007943 0.000000 4.634121 9.137878 8.231421 5.009549 6.550022 5.867949 6.825172 9.507581 8.153001 9.826545 8.326594 10.118326 9.153087 5.025639 7.241386 3.454375 6.328210 3.914271 2.166859 3.431565 1.096452 2.179689 4.671267 7.154134 7.851966 10.349348 9.674387 7.376958 7.951859 9.107282 10.800903 9.020760 7.402493 10.414825 11.041401 10.216303 9.049055 5.653367 4.131737 5.720399 7.101356 7.294072 6.654511 5.733930 5.006012 2.477726 4.344558 0.000000 5.377913 10.872977 9.799137 6.292226 7.713795 6.363601 7.598538 11.668979 10.344616 11.796518 10.402231 11.913000 11.009362 6.344513 8.727195 3.963661 6.319290 3.450156 3.449802 2.186804 2.185951 1.095013 6.299249 8.220043 8.538817 12.523335 11.915852 9.499559 10.276538 11.023831 12.771093 11.159047 9.450767 12.055178 12.866373 12.104745 10.761675 6.601360 5.540867 7.276342 8.669036 7.340968 6.291661 5.633933 4.343479 4.342812 2.521395 2.520240 0.000000 0.5815698 0.1205077 0.1096075 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= 267 268 268 268 268 MxSgAt= 49 MxSgA2= 49. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 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= 17391 NPrTT= 87279 LenC2= 14776 LenP2D= 45819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.57D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 267 267 267 267 267 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -902.726983974364 -902.843526788990 -0.116542814626 -903.076466060062 -0.232939271072 -902.460913599356 0.615552460706 -903.078769815131 -0.617856215775 -903.155870048341 -0.077100233210 -903.156233535944 -0.000363487602 -903.156360576177 -0.000127040234 -903.156386783763 -0.000026207586 -903.156526297684 -0.000139513921 -903.156529751315 -0.000003453630 -903.156527782344 0.000001968971 -903.156531583921 -0.000003801577 -903.156531800300 -0.000000216379 -903.156531804151 -0.000000003850 -903.156531804474 -0.000000000323 -903.156531804585 -0.000000000111 -903.156531804589 -0.000000000004 -903.156531805 18 8.990710839748e+02 -5.678444631602e+03 2.086127126031e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247164 IEndB= 247164 NGot= 402653184 MDV= 402498011 LenX= 402498011 LenY= 402422494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -4.78462100e-01 -5.19515844e-01 3.19402006e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.009830261 0.012202429 -0.007380411 -0.023513411 -0.023081871 -0.001891081 0.000388765 0.011719147 -0.007540419 0.001250978 -0.004670065 0.007634894 -0.001821834 -0.003202527 -0.000566349 -0.000443560 -0.016034807 -0.004395204 -0.005698227 -0.001672480 -0.008401529 -0.002276236 -0.008049662 -0.005211190 0.006077428 -0.007657218 0.000541845 -0.000970593 0.000258711 -0.005541912 0.010057826 -0.005132232 0.008482903 -0.003540322 0.018023456 -0.003253764 -0.004867695 0.016294604 0.008072682 0.002316274 -0.004769748 -0.005819943 0.009930155 0.006274217 -0.007626983 -0.017411895 0.003724542 0.012855093 0.011222063 0.002346139 0.010883001 -0.000306270 0.005531996 0.000595623 -0.001766608 -0.000454665 -0.000438429 0.009038470 0.005083060 -0.002209920 -0.001700753 -0.011345754 -0.001988562 0.009362318 -0.005576071 -0.002874893 -0.001314364 0.006001130 -0.004303253 -0.003864436 -0.007351398 0.004270426 -0.000034085 0.012496821 0.007698464 -0.002079347 0.000328794 0.001339794 0.000377408 0.000210442 -0.000647705 -0.001805874 0.000274777 -0.000593862 0.000461978 0.000331410 0.001777171 -0.000055890 0.000122082 0.001668418 -0.002156313 0.002486661 -0.000352665 -0.001220953 0.001422236 -0.000170802 -0.000914059 -0.001145965 -0.000102604 0.001007453 -0.003849491 0.005744796 0.002524919 -0.001751940 -0.000753654 0.004727698 0.002118223 -0.003582926 -0.001263446 -0.002401459 -0.000938294 0.002695961 0.005528412 0.000302428 0.002291085 -0.004371060 -0.001196796 -0.005739681 0.000232840 -0.000029422 -0.004038699 -0.001067225 0.007475586 -0.002142177 0.002205114 0.000743304 0.003440090 0.002379402 -0.000726500 0.000447801 -0.001667598 -0.000925781 -0.000812072 0.004491449 0.000145603 -0.004353593 -0.001430482 0.002274380 0.003806771 0.002276286 -0.001420926 -0.000145509 -0.004642352 -0.000070253 0.005002198 -0.003038307 -0.001550376 0.023513411 0.006069906 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -903.172276079417 -903.172380261426 -0.000104182009 -903.172374217755 0.000006043671 -903.172381980277 -0.000007762522 -903.172886040616 -0.000504060339 -903.172889939686 -0.000003899070 -903.172887279294 0.000002660393 -903.172890465787 -0.000003186494 -903.172890562321 -0.000000096534 -903.172890563982 -0.000000001661 -903.172890564604 -0.000000000622 -903.172890564699 -0.000000000095 -903.172890564730 -0.000000000031 -903.172890565 13 8.984235981393e+02 -5.615489807213e+03 2.054921582762e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247164 IEndB= 247164 NGot= 402653184 MDV= 402498011 LenX= 402498011 LenY= 402422494 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -14.027556 -14.015532 -14.014057 -9.939113 -9.933379 -9.931508 -9.928667 -9.921482 -9.905716 -9.899281 -9.898231 -9.897759 -9.896927 -9.894348 -9.893540 -9.893360 -9.892393 -9.892199 -9.891179 -9.890255 -9.878580 -9.871653 -0.912737 -0.870516 -0.773539 -0.763774 -0.721344 -0.708042 -0.702576 -0.699591 -0.665335 -0.651023 -0.643848 -0.619213 -0.601780 -0.581325 -0.558261 -0.544711 -0.539711 -0.506346 -0.504670 -0.488917 -0.479487 -0.458528 -0.451661 -0.434183 -0.426900 -0.414949 -0.411295 -0.401015 -0.397687 -0.390810 -0.377130 -0.372631 -0.369468 -0.366748 -0.363531 -0.361315 -0.354920 -0.350423 -0.345178 -0.339554 -0.322876 -0.321547 -0.320538 -0.312590 -0.307565 -0.304290 -0.299000 -0.297975 -0.291193 -0.286840 -0.278475 -0.275561 -0.269769 -0.263564 -0.216973 -0.215354 -0.206193 -0.161634 -0.142370 -0.029571 -0.028304 -0.016187 0.015709 0.074969 0.083796 0.087290 0.088464 0.095833 0.097501 0.103236 0.106624 0.111131 0.116468 0.120647 0.124826 0.126692 0.129572 0.131498 0.138290 0.138567 0.142356 0.144407 0.147984 0.151983 0.160170 0.161300 0.167813 0.170281 0.175217 0.177119 0.178389 0.182430 0.187026 0.189203 0.200527 0.202649 0.205911 0.210887 0.216229 0.222003 0.224547 0.231712 0.235670 0.236283 0.244172 0.249818 0.252246 0.256946 0.267977 0.273056 0.278303 0.281783 0.287701 0.294100 0.300201 0.301146 0.307987 0.311363 0.314791 0.319035 0.322874 0.328453 0.332346 0.347793 0.353528 0.357219 0.361479 0.367636 0.369518 0.372031 0.377208 0.382646 0.389223 0.397854 0.404281 0.407482 0.408838 0.412078 0.414872 0.417341 0.424250 0.427702 0.436014 0.438305 0.445422 0.448719 0.463313 0.468056 0.474893 0.484194 0.490468 0.493700 0.505510 0.508399 0.515748 0.525517 0.538295 0.547180 0.550640 0.565234 0.573503 0.589320 0.591100 0.596572 0.613399 0.621564 0.633284 0.643227 0.659597 0.662328 0.670464 0.684721 0.705190 0.720503 0.738786 0.744234 0.807619 0.827804 0.834337 0.852568 0.866354 0.891839 0.909376 0.910499 0.921675 0.929094 0.933623 0.943734 0.957685 0.971843 0.975457 0.988221 1.002686 1.004754 1.018758 1.023178 1.039584 1.057543 1.059133 1.072620 1.078029 1.101178 1.106356 1.109571 1.116395 1.120275 1.127072 1.138344 1.142752 1.150356 1.159245 1.177109 1.184499 1.192941 1.214475 1.222787 1.245893 1.276499 1.294901 1.306263 1.326344 1.359047 1.383291 1.397846 1.456426 1.485119 1.515686 1.529177 1.580239 1.604059 22.312410 22.421550 22.462570 22.524204 22.544160 22.561525 22.565973 22.583384 22.593516 22.626484 22.646942 22.649060 22.660550 22.672976 22.680710 22.690944 22.701229 22.752111 22.785369 31.458568 31.562474 31.578075 22.047918 22.047132 22.045862 15.957149 15.959419 15.957511 15.958438 15.958198 15.954904 15.956588 15.955897 15.955980 15.958356 15.954702 15.954669 15.958848 15.958564 15.955859 15.956210 15.958019 15.956134 15.954838 1.977633 1.769645 1.682015 1.561780 1.475609 1.569442 1.449099 1.453210 1.605532 1.651873 1.415508 1.583078 1.464852 1.544538 1.481363 1.503569 1.529024 1.281730 1.508240 1.322144 1.254428 1.236769 1.184959 1.166180 1.214272 1.129166 1.068552 1.115054 1.321765 1.237978 1.139845 1.148371 1.144115 1.168330 1.109547 1.200931 1.198327 1.202347 1.227453 1.163534 1.221477 1.250580 1.218392 1.371834 1.342201 1.336200 1.188230 1.216631 1.372508 1.288850 1.207485 1.336805 1.334230 1.302407 1.136906 1.223043 1.827538 1.718626 1.534856 1.508880 1.410093 1.748760 1.613682 1.202230 1.317416 1.139816 1.118738 1.272691 1.023191 1.551111 1.404143 1.263929 1.222931 1.266516 1.337231 1.371811 1.201466 1.139397 1.211897 1.169881 1.244520 1.213538 1.173232 1.163083 1.249028 1.443057 1.096843 1.291364 1.235418 1.292694 1.570462 1.265434 1.541394 1.146655 1.319816 1.406943 1.376494 1.270087 1.367123 1.449063 1.381853 1.423514 1.364485 1.347996 1.380304 1.243740 1.162043 1.520635 1.405080 1.252036 1.300360 1.405647 1.488356 1.492184 1.422431 1.372931 1.493427 1.503391 1.524501 1.484684 1.635406 1.478758 1.604390 1.644207 1.643301 1.815524 1.681228 1.559826 2.084965 1.880491 1.816003 2.076945 1.775910 1.850231 1.889032 2.005072 2.269955 2.085878 2.025398 2.048543 2.109123 2.133747 2.174856 2.184245 2.071419 2.051416 2.039500 1.947320 2.180808 1.955007 2.132564 2.166365 2.148805 2.043789 2.133995 1.972495 1.911290 2.145292 1.816401 1.733804 2.058409 1.811052 2.552412 2.420447 1.899571 2.147406 2.814704 2.242949 2.142341 2.085265 2.090196 2.003702 2.063990 2.925731 2.250217 2.225177 2.280223 2.478028 2.628104 2.730256 2.771020 2.737509 2.873690 2.813801 2.918163 2.860360 2.864480 2.884450 2.946247 2.857417 3.013449 2.982245 2.946038 3.010771 3.001950 3.004735 3.014001 2.934829 2.741442 2.850395 2.750101 2.656149 2.643098 2.630068 2.717191 2.704116 2.734554 2.679471 2.652502 2.726010 2.681839 2.674529 2.706909 2.798710 2.761327 2.728535 2.717214 2.826125 2.739945 2.697048 2.934429 2.822455 2.874616 3.009115 2.939271 3.118115 3.257417 3.237727 4.071043 3.810089 57.408512 57.404011 57.418983 57.415822 57.412145 57.408813 57.406092 57.404702 57.398810 57.392323 57.392572 57.394403 57.384561 57.385282 57.369334 57.394928 57.402360 57.386487 57.381231 80.094736 80.045977 80.069331 8.984235981393D+02 PT12209.300S 2018-02-21T03:54:16.000+01:00 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 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.288118 -0.072508 0.021380 -0.112357 -0.181025 0.373915 -0.513779 -0.358882 -0.405130 -0.394349 -0.416029 -0.389339 -0.446995 -0.754819 -0.287701 0.394032 -0.805800 -0.360621 -0.386593 -0.230203 -0.222781 -0.263110 0.220371 0.225959 0.278756 0.187202 0.201508 0.218784 0.205768 0.219381 0.202863 0.215157 0.214303 0.231529 0.196541 0.221094 0.226369 0.231415 0.244611 0.236165 0.226599 0.238133 0.228692 0.252143 0.246467 0.248030 0.226176 0.226844 0.229950 0.00000 -9.93151 -9.92867 -9.92148 -9.90572 -9.89928 -9.89823 -9.89776 -9.89693 -9.89435 -9.89354 -9.89336 -9.89239 -9.89220 -9.89118 -9.89026 -9.87858 -9.87165 -0.91274 -0.87052 -0.77354 -0.76377 -0.72134 -0.70804 -0.70258 -0.69959 -0.66533 -0.65102 -0.64385 -0.61921 -0.60178 -0.58132 -0.55826 -0.54471 -0.53971 -0.50635 -0.50467 -0.48892 -0.47949 -0.45853 -0.45166 -0.43418 -0.42690 -0.41495 -0.41130 -0.40101 -0.39769 -0.39081 -0.37713 -0.37263 -0.36947 -0.36675 -0.36353 -0.36131 -0.35492 -0.35042 -0.34518 -0.33955 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0.59110 0.59657 0.61340 0.62156 0.63328 0.64323 0.65960 0.66233 0.67046 0.68472 0.70519 0.72050 0.73879 0.74423 0.80762 0.82780 0.83434 0.85257 0.86635 0.89184 0.90938 0.91050 0.92167 0.92909 0.93362 0.94373 0.95768 0.97184 0.97546 0.98822 1.00269 1.00475 1.01876 1.02318 1.03958 1.05754 1.05913 1.07262 1.07803 1.10118 1.10636 1.10957 1.11640 1.12028 1.12707 1.13834 1.14275 1.15036 1.15924 1.17711 1.18450 1.19294 1.21448 1.22279 1.24589 1.27650 1.29490 1.30626 1.32634 1.35905 1.38329 1.39785 1.45643 1.48512 1.51569 1.52918 1.58024 1.60406 22.31241 22.42155 22.46257 22.52420 22.54416 22.56153 22.56597 22.58338 22.59352 22.62648 22.64694 22.64906 22.66055 22.67298 22.68071 22.69094 22.70123 22.75211 22.78537 31.45857 31.56247 31.57808 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 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-0.000006065 0.000000858 -0.000006493 0.000008498 -0.000011394 -0.000005457 0.000007358 -0.000005803 -0.000005900 0.000005105 -0.000014510 0.000001876 0.000004923 0.000001953 0.000008239 0.000001056 0.000018330 0.000000038 0.000004688 0.000003330 0.000003741 0.000003590 0.000013904 0.000003447 0.000006128 0.000011044 270.22339999999986 AuxInfo=1/0/N:17,14,8,9,22,20,21,10,11,18,19,12,13,7,15,6,4,5,16,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,19.3,20.2/rA:49NNN2CCC3C3CCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s1;s5s6;;s8;s8;s9;s2s10;s2s11;s4;s3s5;s1;s6;s16;s16;s18;s19;s20s21;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000259424 EM64L-G09RevD.01 21-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 141 C1[X(C19H27N3)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 270.22339999999986 0 1 AuxInfo=1/0/N:17,14,8,9,22,20,21,10,11,18,19,12,13,7,15,6,4,5,16,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,19.3,20.2/rA:49NNN2CCC3C3CCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s1;s5s6;;s8;s8;s9;s2s10;s2s11;s4;s3s5;s1;s6;s16;s16;s18;s19;s20s21;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27208.inp" -scrdir="/scratch/" chk=000259424-Freq.chk nprocshared=4 mem=3GB #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 000259424 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 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000231 0.000063 0.082232 0.024752 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.770221e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1758.9717372450 274 636 274 81 81 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 49 49 49 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.22339999999986 AuxInfo=1/0/N:17,14,8,9,22,20,21,10,11,18,19,12,13,7,15,6,4,5,16,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,19.3,20.2/rA:49NNN2CCC3C3CCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s1;s5s6;;s8;s8;s9;s2s10;s2s11;s4;s3s5;s1;s6;s16;s16;s18;s19;s20s21;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.991279 0.000000 4.781312 1.375474 0.000000 1.505370 4.738835 3.542679 0.000000 2.437029 3.732174 2.444212 1.576999 0.000000 1.429569 5.915875 4.740621 2.387771 2.389575 0.000000 2.306380 4.755989 3.602574 2.417876 1.524356 1.367998 0.000000 7.709374 3.051678 3.884938 6.255272 5.906416 8.103750 7.214960 0.000000 6.570273 2.918609 3.470308 5.180462 5.045513 7.029848 6.290110 1.555676 0.000000 7.461054 2.538941 3.214648 5.997035 5.411667 7.761908 6.755721 1.550533 2.600305 0.000000 6.361464 2.572548 3.288729 5.146510 4.791843 6.558937 5.753992 2.631901 1.550419 3.457800 0.000000 7.122228 1.474350 2.399920 5.778522 4.828162 7.139658 5.970594 2.607577 3.225832 1.549106 3.400621 0.000000 6.388964 1.475593 2.515879 5.230860 4.411124 6.292264 5.239690 3.087431 2.617650 3.280740 1.562916 2.531434 0.000000 2.541150 5.236591 4.031804 1.537890 2.587255 3.629387 3.673762 6.261606 5.381640 5.875520 5.769599 5.951490 5.957353 0.000000 3.671142 2.354872 1.319508 2.572152 1.512805 3.592136 2.556701 4.674187 3.833888 4.315103 3.394478 3.632460 2.898403 3.492089 0.000000 1.414405 7.211568 6.046288 2.552481 3.800596 2.551891 3.670524 8.611387 7.380060 8.495486 7.261967 8.319435 7.509662 3.135059 4.938349 0.000000 2.580948 7.229723 6.119875 3.830223 3.853933 1.507760 2.562664 9.516989 8.399565 9.207538 7.794331 8.501424 7.494130 5.006775 4.956671 3.117719 0.000000 2.480942 8.466692 7.249263 3.826218 4.880321 3.155053 4.452124 9.999499 8.794967 9.808288 8.646538 9.569949 8.811845 4.260756 6.150270 1.427885 3.116022 0.000000 2.469288 7.429288 6.394938 2.983853 4.478266 3.740135 4.675670 8.340909 7.024965 8.438031 7.045621 8.489376 7.586098 3.309554 5.334605 1.428490 4.392229 2.445695 0.000000 3.766982 9.677488 8.493816 4.986447 6.188787 4.526581 5.831935 10.975225 9.717777 10.884585 9.636158 10.764848 9.953658 5.241368 7.393944 2.467381 4.346824 1.409201 2.817172 0.000000 3.760112 8.789349 7.780738 4.375745 5.878400 4.953036 6.005639 9.495601 8.159373 9.672147 8.240240 9.820514 8.894906 4.500478 6.735243 2.468598 5.336886 2.817875 1.409840 2.433580 0.000000 4.282916 9.837988 8.743751 5.226185 6.626731 5.288239 6.509019 10.765265 9.452541 10.840243 9.472941 10.894563 10.007814 5.358003 7.662735 2.868648 5.333348 2.457197 2.456653 1.415046 1.414197 0.000000 2.140246 4.581289 3.612782 1.113183 2.197499 2.995130 3.017279 5.788056 4.531396 5.804376 4.435835 5.697400 4.787580 2.179743 2.571875 2.870857 4.324997 4.275615 2.852549 5.281627 4.220233 5.277571 0.000000 3.060385 3.851605 2.479410 2.207105 1.109585 3.050390 2.182828 6.010925 5.395383 5.251793 5.351627 4.672436 4.841637 2.584443 2.119239 4.372147 4.455971 5.323486 5.107765 6.637791 6.464675 7.144466 3.026199 0.000000 3.352720 4.835041 3.828780 3.472686 2.314364 2.183462 1.090024 7.572970 6.756214 7.043026 6.058779 6.046721 5.297094 4.683141 2.956232 4.669496 2.896681 5.316368 5.714306 6.699221 7.020522 7.459921 3.995875 2.767917 0.000000 8.471177 3.329888 4.434259 7.064731 6.590080 8.741744 7.785177 1.110804 2.200048 2.196697 2.741754 2.847277 3.044059 7.220900 5.231316 9.416195 10.097999 10.806599 9.171776 11.807417 10.339975 11.612792 6.555517 6.749587 8.025231 0.000000 8.310049 4.099560 4.795171 6.832263 6.666169 8.847233 8.045196 1.107756 2.179272 2.165398 3.510266 3.530720 4.170784 6.638694 5.552440 9.100245 10.287558 10.491938 8.700947 11.381849 9.762280 11.067847 6.346350 6.722129 8.486984 1.772147 0.000000 5.691732 2.862366 2.958816 4.248656 4.239710 6.263023 5.591645 2.175101 1.108712 2.656519 2.180570 3.272596 2.987064 4.307292 3.240088 6.489948 7.688320 7.893229 6.166935 8.822642 7.326146 8.590942 3.689221 4.528003 6.173621 3.077211 2.668287 0.000000 7.023438 4.011114 4.496501 5.686290 5.804493 7.614869 7.023362 2.189287 1.108025 3.489170 2.161160 4.295462 3.536829 5.829382 4.694164 7.658107 8.947499 9.085596 7.102477 9.880869 8.105213 9.459861 4.900925 6.228657 7.567964 2.705665 2.342543 1.773401 0.000000 6.828160 2.862435 3.045682 5.342124 4.914694 7.264575 6.358457 2.175665 2.791569 1.108360 3.839603 2.173121 3.802723 5.002579 4.064331 7.802654 8.750807 9.088089 7.735261 10.130787 8.939914 10.081205 5.246286 4.653051 6.775106 3.100900 2.523272 2.404722 3.613187 0.000000 8.468670 3.461877 4.170128 7.003377 6.388039 8.763275 7.727509 2.191672 3.545247 1.109559 4.439243 2.166837 4.204723 6.764014 5.346687 9.504182 10.211231 10.794283 9.450729 11.868410 10.664373 11.826063 6.865790 6.113931 7.968695 2.567259 2.437901 3.680694 4.300466 1.781441 0.000000 7.328505 3.426348 4.318389 6.176011 5.842770 7.490102 6.706967 2.999346 2.186508 4.086571 1.108307 4.080963 2.171702 6.831212 4.431011 8.171822 8.647075 9.552706 7.881354 10.494170 9.010953 10.267649 5.396310 6.435689 6.945741 2.738131 3.766329 3.082406 2.417315 4.641495 4.925501 0.000000 5.599690 3.126621 3.447805 4.510982 4.360631 5.839686 5.201171 3.550375 2.169798 4.302084 1.106945 4.206929 2.207011 5.300547 3.120958 6.405580 7.011501 7.784225 6.143938 8.725063 7.310836 8.534155 3.669644 5.101614 5.600982 3.803950 4.322271 2.416563 2.516374 4.466474 5.348808 1.773148 0.000000 7.128471 2.089248 2.506667 5.838977 4.765677 7.084929 5.875215 3.545041 4.160611 2.185710 4.383048 1.103791 3.412270 5.897198 3.823152 8.377416 8.436231 9.540574 8.685644 10.780364 10.033441 11.019371 5.966202 4.372993 5.896389 3.876743 4.339527 3.991311 5.231666 2.450513 2.524431 5.137486 5.074719 0.000000 8.034753 2.094800 3.279166 6.737345 5.718030 7.947215 6.728855 2.926709 3.731657 2.185412 3.683527 1.107730 2.670350 7.013671 4.428413 9.252686 9.242325 10.504365 9.424628 11.712828 10.759755 11.845621 6.595914 5.623337 6.676198 2.731571 3.854821 4.052875 4.733501 3.085565 2.458832 4.099463 4.617592 1.789961 0.000000 7.474744 2.071102 3.356333 6.317203 5.429016 7.318811 6.210906 3.160983 3.130981 3.392617 2.194987 2.584914 1.104711 6.991508 3.925487 8.611143 8.481098 9.904942 8.684854 11.054944 9.984675 11.107903 5.889669 5.771848 6.154367 2.743823 4.233369 3.734938 3.982332 4.175726 4.099958 2.330742 3.051671 3.524889 2.250052 0.000000 6.061612 2.113503 2.774657 5.107897 4.197935 5.768775 4.721254 4.176067 3.510576 4.320674 2.202189 3.397590 1.109036 6.083613 2.756392 7.206548 6.829288 8.441129 7.397270 9.609083 8.715002 9.747859 4.678548 4.782311 4.651313 4.117387 5.244244 3.756456 4.331183 4.746168 5.251413 2.692984 2.381170 4.101507 3.505314 1.774843 0.000000 2.785992 5.713652 4.414825 2.180482 2.836387 3.683950 3.734944 6.965803 6.238476 6.365637 6.616579 6.334417 6.608539 1.104487 3.988205 3.415694 4.970272 4.250746 3.903502 5.286100 5.005508 5.623507 3.098276 2.470597 4.666635 7.923996 7.357668 5.160899 6.775698 5.453526 7.169697 7.705189 6.215581 6.088555 7.408178 7.607279 6.705488 0.000000 2.864217 6.124208 5.002490 2.209674 3.562467 4.184319 4.502311 6.795523 5.828086 6.575320 6.310009 6.823010 6.716484 1.103491 4.407124 2.934926 5.416357 4.015671 2.727871 4.741293 3.712221 4.632463 2.542227 3.672845 5.562595 7.787939 7.043653 4.762594 6.086358 5.671079 7.451800 7.313888 5.755133 6.844698 7.882137 7.761369 6.859986 1.788329 0.000000 3.480098 4.582489 3.498737 2.168980 2.805121 4.423716 4.174758 5.303638 4.568610 4.877907 5.165495 5.114199 5.385903 1.105504 3.280213 4.166443 5.879458 5.351016 4.175797 6.307638 5.346378 6.322540 2.517212 2.663753 5.085064 6.306337 5.626300 3.466402 5.055847 3.955300 5.729703 6.232232 4.872741 5.091611 6.198042 6.357906 5.698344 1.790895 1.792277 0.000000 3.869635 2.679736 2.146543 2.956683 2.237208 3.732143 2.856794 4.802384 3.738329 4.769495 2.931724 4.110251 2.614403 4.114433 1.105576 5.019979 4.944919 6.264052 5.295638 7.443272 6.656334 7.629444 2.591073 3.101009 3.191167 5.223192 5.712321 3.356241 4.474228 4.676460 5.843373 3.851161 2.421760 4.523315 4.738513 3.677963 2.200776 4.759776 4.871575 3.989662 0.000000 3.450110 7.185740 6.183108 4.482098 4.159916 2.136702 2.681760 9.683195 8.614686 9.355378 7.846731 8.492135 7.382900 5.763707 5.060538 4.150595 1.102335 4.210470 5.359444 5.402866 6.340814 6.373276 4.912280 4.771810 2.588703 10.162330 10.535139 8.002064 9.225897 9.011137 10.346557 8.640450 7.112892 8.425821 9.130236 8.293558 6.604560 5.734785 6.290377 6.529078 4.969059 0.000000 3.049747 7.967456 6.775592 4.378187 4.438684 2.185338 3.216465 10.270017 9.214923 9.849205 8.711113 9.154916 8.371240 5.310083 5.704098 3.402281 1.105913 2.991181 4.786986 4.168401 5.595526 5.357817 5.042772 4.821604 3.511020 10.903281 11.009311 8.433062 9.784117 9.317636 10.811383 9.609317 7.966198 8.979417 9.937774 9.355747 7.755566 5.060435 5.679802 6.253124 5.843666 1.781539 0.000000 2.821319 7.783554 6.735052 4.164691 4.492212 2.174604 3.354810 9.872814 8.636611 9.720397 8.006870 9.107693 7.887804 5.361961 5.488149 2.917157 1.104756 2.814017 4.011681 3.821269 4.775518 4.709597 4.444217 5.223932 3.784114 10.449607 10.603842 7.956267 9.064765 9.267086 10.763444 8.794158 7.118275 9.147776 9.843314 8.896460 7.204943 5.475306 5.582354 6.274023 5.306775 1.791552 1.781273 0.000000 2.722269 8.604941 7.340730 4.149508 4.903090 2.958141 4.242235 10.403545 9.274768 10.078112 9.059431 9.702142 9.041310 4.636202 6.275888 2.186184 2.636010 1.092984 3.440524 2.166625 3.909726 3.440111 4.781836 5.235230 4.965533 11.186826 10.962274 8.369535 9.673928 9.373794 11.040044 9.995053 8.248135 9.572518 10.618530 10.110123 8.612646 4.408799 4.598671 5.726815 6.470689 3.691480 2.169754 2.590569 0.000000 2.708307 6.689207 5.766375 2.665539 4.174167 3.983652 4.646528 7.365354 6.018507 7.573149 6.100947 7.719455 6.771137 2.994339 4.766841 2.190871 4.881777 3.444522 1.094688 3.911647 2.165998 3.439956 2.195202 4.859671 5.690115 8.190493 7.695965 5.193012 6.037742 6.908360 8.593500 6.914120 5.212663 8.011803 8.636177 7.854953 6.672605 3.843895 2.447596 3.633542 4.670790 5.739429 5.429527 4.582980 4.356931 0.000000 4.643965 10.619510 9.404782 5.939707 7.040932 5.219551 6.552435 12.017639 10.779505 11.873386 10.673566 11.706267 10.929229 6.169453 8.310128 3.452771 4.795004 2.165635 3.913393 1.096382 3.431335 2.180516 6.310871 7.428200 7.336490 12.849555 12.436174 9.875710 10.965581 11.107833 12.844752 11.536584 9.764425 11.668221 12.653846 12.025934 10.545541 6.083688 5.702267 7.254529 8.383476 5.798946 4.409657 4.279960 2.479496 5.007944 0.000000 4.634121 9.137877 8.231421 5.009549 6.550022 5.867948 6.825172 9.507581 8.153000 9.826545 8.326594 10.118325 9.153087 5.025639 7.241386 3.454375 6.328210 3.914270 2.166859 3.431565 1.096451 2.179689 4.671266 7.154134 7.851966 10.349348 9.674387 7.376958 7.951858 9.107281 10.800902 9.020760 7.402494 10.414824 11.041401 10.216302 9.049055 5.653366 4.131736 5.720399 7.101356 7.294072 6.654511 5.733930 5.006011 2.477726 4.344558 0.000000 5.377913 10.872977 9.799137 6.292227 7.713796 6.363601 7.598538 11.668979 10.344616 11.796518 10.402232 11.913001 11.009362 6.344513 8.727195 3.963661 6.319291 3.450156 3.449802 2.186805 2.185952 1.095014 6.299250 8.220044 8.538818 12.523336 11.915853 9.499559 10.276538 11.023831 12.771093 11.159048 9.450768 12.055178 12.866374 12.104745 10.761676 6.601360 5.540867 7.276343 8.669037 7.340968 6.291662 5.633933 4.343479 4.342813 2.521395 2.520240 0.000000 C19H27N3 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 0 270.22339999999986 AuxInfo=1/0/N:17,14,8,9,22,20,21,10,11,18,19,12,13,7,15,6,4,5,16,3,2,1/E:(3,4)(6,7)(8,9)(10,11)(12,13)/CRV:5.3,6.3,7.3,10.3,11.3,14.3,15.3,16.3,19.3,20.2/rA:49NNN2CCC3C3CCCCCCCC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;s2;s1;s4;s1;s5s6;;s8;s8;s9;s2s10;s2s11;s4;s3s5;s1;s6;s16;s16;s18;s19;s20s21;s4;s5;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s14;s15;s17;s17;s17;s18;s19;s20;s21;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5815698 0.1205077 0.1096075 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= 17391 NPrTT= 87279 LenC2= 14776 LenP2D= 45819. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 8.57D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 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= 264 264 265 266 266 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 0 1 -902.757019832288 -902.857570593961 -0.100550761673 -903.074495041708 -0.216924447747 -902.290101565810 0.784393475898 -903.072680902794 -0.782579336985 -903.171966963387 -0.099286060593 -903.172531573972 -0.000564610584 -903.172808019935 -0.000276445964 -903.172843848825 -0.000035828889 -903.172848979889 -0.000005131064 -903.172815489592 0.000033490297 -903.172820333309 -0.000004843717 -903.172818276175 0.000002057134 -903.172820523789 -0.000002247614 -903.172820607946 -0.000000084156 -903.172820609757 -0.000000001811 -903.172820609954 -0.000000000197 -903.172820609968 -0.000000000014 -903.172820610002 -0.000000000034 -903.172820610 19 8.984239587171e+02 -5.615490365899e+03 2.054921849327e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247624 IEndB= 247624 NGot= 402653184 MDV= 402497551 LenX= 402497551 LenY= 402422034 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652416 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 150 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 150 NMatS0= 150 NMatT0= 0 NMatD0= 150 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 7.06D+02 1.37D+01. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.66D+02 2.20D+00. 147 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 4.20D-01 5.46D-02. 147 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 1.16D-04 7.82D-04. 73 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 2.01D-08 1.47D-05. 5 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 1.54D-12 7.50D-08. 2 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 1.07D-15 2.47D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 668 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.48 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.875 -25.231 223.509 8.094 -5.722 157.066 585.433 -67.987 408.539 15.554 -27.137 265.088 (Enter /mnt/data/applications/G09/g09/l716.exe) PT7580.300S 2018-02-21T04:26:03.000+01:00 -14.02756 -14.01550 -14.01405 -9.93910 -9.93338 -9.93151 -9.92867 -9.92148 -9.90571 -9.89929 -9.89823 -9.89775 -9.89693 -9.89434 -9.89353 -9.89335 -9.89239 -9.89220 -9.89118 -9.89025 -9.87858 -9.87165 -0.91273 -0.87051 -0.77354 -0.76377 -0.72134 -0.70804 -0.70258 -0.69959 -0.66533 -0.65102 -0.64385 -0.61921 -0.60178 -0.58132 -0.55826 -0.54471 -0.53971 -0.50635 -0.50467 -0.48892 -0.47949 -0.45852 -0.45166 -0.43418 -0.42690 -0.41494 -0.41130 -0.40102 -0.39768 -0.39081 -0.37714 -0.37263 -0.36947 -0.36675 -0.36354 -0.36131 -0.35492 -0.35042 -0.34518 -0.33955 -0.32288 -0.32155 -0.32054 -0.31259 -0.30756 -0.30429 -0.29900 -0.29797 -0.29119 -0.28684 -0.27848 -0.27556 -0.26977 -0.26356 -0.21697 -0.21535 -0.20618 -0.16163 -0.14237 -0.02957 -0.02830 -0.01618 0.01571 0.07498 0.08380 0.08730 0.08846 0.09583 0.09750 0.10324 0.10663 0.11114 0.11647 0.12065 0.12484 0.12669 0.12957 0.13150 0.13829 0.13857 0.14236 0.14441 0.14799 0.15198 0.16017 0.16130 0.16782 0.17029 0.17521 0.17712 0.17839 0.18243 0.18703 0.18921 0.20054 0.20265 0.20592 0.21088 0.21623 0.22200 0.22456 0.23171 0.23568 0.23629 0.24418 0.24983 0.25225 0.25696 0.26798 0.27306 0.27831 0.28179 0.28772 0.29412 0.30021 0.30115 0.30800 0.31138 0.31479 0.31903 0.32291 0.32846 0.33235 0.34782 0.35354 0.35722 0.36151 0.36763 0.36954 0.37205 0.37719 0.38267 0.38923 0.39787 0.40428 0.40748 0.40884 0.41209 0.41488 0.41734 0.42424 0.42772 0.43603 0.43830 0.44542 0.44873 0.46334 0.46805 0.47490 0.48424 0.49048 0.49371 0.50552 0.50841 0.51576 0.52552 0.53830 0.54718 0.55063 0.56524 0.57351 0.58934 0.59112 0.59655 0.61343 0.62158 0.63328 0.64323 0.65959 0.66236 0.67042 0.68470 0.70524 0.72051 0.73883 0.74427 0.80762 0.82783 0.83434 0.85259 0.86637 0.89184 0.90938 0.91051 0.92168 0.92910 0.93363 0.94374 0.95769 0.97185 0.97546 0.98823 1.00267 1.00475 1.01875 1.02317 1.03960 1.05754 1.05915 1.07264 1.07803 1.10119 1.10638 1.10957 1.11641 1.12028 1.12709 1.13835 1.14278 1.15036 1.15925 1.17711 1.18449 1.19294 1.21448 1.22280 1.24590 1.27652 1.29491 1.30628 1.32634 1.35907 1.38330 1.39785 1.45642 1.48512 1.51568 1.52917 1.58024 1.60408 22.31242 22.42155 22.46257 22.52421 22.54416 22.56153 22.56598 22.58339 22.59352 22.62649 22.64695 22.64906 22.66055 22.67297 22.68071 22.69095 22.70123 22.75211 22.78538 31.45858 31.56249 31.57808 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 N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.300809 -0.088947 0.001291 -0.086520 -0.170046 0.410848 -0.509051 -0.363551 -0.385987 -0.386866 -0.405243 -0.376956 -0.428131 -0.731313 -0.290372 0.390159 -0.798784 -0.348450 -0.368776 -0.227470 -0.234847 -0.269609 0.212207 0.229973 0.263624 0.184463 0.200771 0.213309 0.200021 0.213884 0.200091 0.209235 0.211570 0.237786 0.194463 0.220552 0.225114 0.227439 0.241104 0.225944 0.213231 0.240021 0.223116 0.248669 0.229803 0.235735 0.220888 0.220664 0.225753 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 N N N C C C C C C C C C C C C C C C C C C C -0.300809 -0.088947 0.001291 0.125688 0.059927 0.410848 -0.245427 0.021683 0.027343 0.027110 0.015561 0.055293 0.017535 -0.036825 -0.077141 0.390159 -0.086979 -0.118647 -0.133041 -0.006583 -0.014183 -0.043856 0.00000 -8.54331017e-01 -3.19114199e-01 5.68471241e-01 3.46874918e+02 -2.52305130e+01 2.23509275e+02 8.09355236e+00 -5.72169986e+00 1.57065700e+02 -16.8686 -8.8151 -0.0009 -0.0006 -0.0004 5.7229 13.3910 20.2525 31.8129 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7163 19.6396 31.5551 56.2242 67.7072 80.0911 83.2046 130.3777 133.3421 159.0458 189.0908 206.0756 218.8771 235.1015 238.9173 262.3077 280.0952 289.4694 308.2143 320.0165 350.1129 362.6118 378.3128 403.3010 414.3495 442.8646 454.4919 477.7705 494.6467 532.8555 536.9951 572.5093 603.2045 613.8949 631.2752 674.3734 697.3441 706.9364 732.1660 735.1228 750.2786 754.0250 791.3842 827.0493 841.7445 854.9735 857.7144 880.8795 885.0086 899.6030 924.5264 957.8276 961.5620 967.7978 972.0168 976.8321 984.1760 1000.9796 1001.3879 1028.6085 1036.5388 1044.0402 1046.4532 1066.2506 1081.2181 1086.6512 1096.1649 1107.2120 1117.6737 1127.6102 1141.5391 1169.7506 1171.9497 1186.5900 1191.4873 1215.8246 1218.6413 1238.3084 1239.0836 1248.9686 1264.8056 1265.6447 1292.3436 1312.1218 1316.2480 1321.3206 1324.5908 1331.1748 1334.2285 1341.7377 1350.9989 1356.9290 1357.9752 1370.5600 1378.7629 1382.4581 1383.6877 1403.1481 1444.6112 1450.0814 1456.7383 1462.0503 1463.2676 1464.6649 1466.2558 1474.5582 1475.4443 1477.4762 1480.1103 1491.5207 1570.1896 1574.8481 1613.2109 1647.3762 2916.6135 2959.8479 2968.2599 2969.2151 2969.3358 2971.9839 2982.4665 2983.5345 2985.2845 2987.3673 3011.8963 3017.4227 3024.7865 3031.5870 3035.8813 3055.3783 3062.1294 3069.9884 3081.9820 3089.8437 3097.3153 3120.7285 3128.3460 3149.1493 3160.8858 3175.6250 3199.7285 3.9836 3.7367 3.8852 3.7303 3.3362 3.6635 3.3614 2.9189 3.2911 2.4641 2.4228 1.4893 2.0508 1.5963 2.2448 2.9939 2.3115 2.4441 2.8354 2.9818 2.9530 3.7520 3.2001 3.9126 3.0113 2.6346 2.5607 2.8797 1.9426 3.1517 3.3526 3.2438 3.3059 6.1533 3.6734 3.2297 1.8876 3.7161 1.3832 1.2978 2.6737 1.8163 2.5905 1.2523 2.1767 1.5688 1.9103 1.7858 1.6505 1.8914 2.4842 1.5140 2.0961 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