Gaussian 09 GINC-KIMIK2028 CBGUSER 000211407 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 344.2356999999997 0 1 AuxInfo=1/0/N:21,27,25,26,19,18,12,23,24,17,16,9,11,10,13,8,22,7,15,14,20,6,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,24.1/rA:53OOOO1NNCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s7;s5s9;s5;s11;s2s12;s1;s3s14;s14;s15;s16;s17s18;s2s4s6;s3;s6;s22;s22;s23;s24;s25s26;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s6;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5073.inp" -scrdir="/scratch/" chk=000211407.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000211407 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 16 16 16 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 15.9949146 15.9949146 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 0 0 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 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 21 21 21 22 22 23 23 24 24 25 25 26 26 27 7 14 13 20 15 21 20 8 10 11 20 22 45 8 9 28 29 30 10 31 32 33 34 12 35 36 13 37 38 39 40 15 16 17 18 41 19 42 19 43 44 46 47 48 23 24 25 49 26 50 27 51 27 52 53 1.4619 1.3758 1.4676 1.3796 1.3761 1.4506 1.2141 1.4995 1.5077 1.505 1.3997 1.4313 1.0252 1.5488 1.5373 1.1019 1.109 1.1099 1.5482 1.1006 1.1051 1.1042 1.1099 1.5352 1.1202 1.1121 1.5242 1.1094 1.109 1.1082 1.1094 1.4317 1.3886 1.3905 1.4074 1.086 1.4074 1.0859 1.3896 1.088 1.0888 1.0922 1.0917 1.1065 1.4105 1.4051 1.3952 1.0867 1.3956 1.0941 1.3989 1.09 1.3986 1.0903 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 7 13 15 8 8 10 20 20 22 1 1 1 8 8 9 5 5 5 7 7 29 7 7 7 10 10 31 5 5 5 9 9 33 5 5 5 12 12 35 11 11 11 13 13 37 2 2 2 12 12 39 1 1 15 3 3 14 14 14 18 15 15 19 16 16 19 17 17 18 2 2 4 3 3 3 46 46 47 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 20 21 10 11 11 22 45 45 8 9 28 9 28 28 7 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 15 16 16 14 17 17 18 41 41 19 42 42 19 43 43 18 44 44 4 6 6 46 47 48 47 48 48 23 24 24 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 119.2623 116.8041 117.3965 103.3497 112.1951 109.9363 125.0207 117.3617 117.6058 100.6972 112.2525 108.1496 105.3968 115.029 114.5438 106.7459 108.0231 112.4995 110.826 111.5249 107.206 105.2014 111.8041 110.9387 111.543 111.0793 106.3737 107.921 111.9117 106.9487 112.1399 110.9505 106.8702 111.8488 112.1855 106.9666 109.8385 108.7701 107.0193 111.2567 109.2428 110.6025 109.3792 110.8248 105.3505 108.8696 101.1942 109.7522 113.2042 113.2936 109.8207 113.6545 125.8803 120.4058 113.235 126.882 119.8801 119.1081 120.8089 120.0804 119.1557 121.2106 119.6319 120.5599 119.1183 120.3213 120.8762 118.9318 120.1918 124.4822 106.8022 128.7134 110.5857 110.3096 101.4732 112.288 110.6003 111.085 117.0811 122.2258 120.6927 119.0912 121.009 119.8998 119.0962 120.5908 120.3129 120.6344 119.4843 119.8813 120.7433 119.3625 119.8942 119.7422 120.1098 120.148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 14 7 7 20 20 20 13 13 21 21 15 15 15 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 22 22 45 45 20 20 45 45 1 1 1 9 9 9 28 28 28 1 1 1 8 8 8 28 28 28 7 7 7 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 16 16 1 1 15 15 3 3 14 14 14 14 41 41 15 15 42 42 16 16 43 43 6 6 24 24 6 6 23 23 22 22 49 49 22 22 50 50 23 23 51 51 24 24 52 52 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 7 7 7 14 14 13 13 13 20 20 15 15 21 21 21 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 20 20 20 20 22 22 22 22 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 8 9 28 15 16 12 39 40 4 6 14 17 46 47 48 7 29 30 7 29 30 9 33 34 9 33 34 12 35 36 12 35 36 2 4 2 4 23 24 23 24 5 29 30 5 29 30 5 29 30 10 31 32 10 31 32 10 31 32 5 33 34 5 33 34 5 33 34 13 37 38 13 37 38 13 37 38 2 39 40 2 39 40 2 39 40 3 17 3 17 18 41 18 41 19 42 19 42 19 43 19 43 18 44 18 44 17 44 17 44 25 49 25 49 26 50 26 50 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 53 -170.983 -59.3147 68.0179 150.7621 -32.0515 -88.0541 152.4671 36.4702 -4.0752 176.4331 176.683 -3.9424 -59.7497 65.0699 -177.1201 34.0513 -85.1797 156.6907 -84.3282 156.4409 38.3113 -30.5273 -154.3765 88.9063 89.4116 -34.4376 -151.1548 -69.2908 54.653 171.7112 176.3 -59.7562 57.302 178.4313 -1.0317 -0.2826 -179.7456 -178.1956 2.0353 0.5155 -179.2536 91.9139 -150.6899 -31.3335 -24.9423 92.4539 -148.1897 -152.1057 -34.7095 84.6469 -102.9804 135.7856 17.2198 5.7247 -115.5093 125.9249 133.1821 11.948 -106.6177 15.2595 138.9707 -101.6055 136.6641 -99.6247 19.7991 -104.8478 18.8635 138.2872 94.6136 -144.5289 -29.0124 -30.6372 90.2203 -154.2632 -147.461 -26.6035 88.913 168.1676 -80.1331 45.7564 47.3902 159.0895 -75.021 -68.3331 43.3662 169.2557 -4.6839 175.893 177.9592 -1.4639 -176.0605 3.3531 0.9512 -179.6352 -178.3344 1.1839 1.0028 -179.4789 -0.0095 179.7467 -179.4275 0.3287 -0.0676 179.7854 -179.5936 0.2594 -0.4431 179.7057 179.8036 -0.0476 -179.7554 0.2441 0.0175 -179.9831 179.7567 -0.1824 -0.0042 -179.9433 -0.0245 179.9868 179.976 -0.0127 -0.0022 -179.9756 179.9371 -0.0363 0.0183 -179.9936 -179.993 -0.005 -0.0047 -179.9927 179.9685 -0.0196 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 295 318 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 18387 LenP2D= 55593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.09D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 Using GEDIIS/GDIIS optimizer. local minimum Step number 18 out of a maximum of 295 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00140 0.00273 0.00451 0.00635 0.00794 0.00872 0.01061 0.01110 0.01278 0.01482 0.01689 0.01777 0.01858 0.01918 0.01976 0.01997 0.02007 0.02051 0.02054 0.02081 0.02092 0.02102 0.02106 0.02108 0.02109 0.02118 0.02129 0.02132 0.02148 0.02175 0.02196 0.02267 0.02440 0.03372 0.03919 0.04207 0.04500 0.04784 0.05008 0.05166 0.05278 0.05390 0.05447 0.05785 0.05889 0.05982 0.06715 0.06774 0.07020 0.07164 0.08091 0.08351 0.08543 0.08694 0.09510 0.09581 0.10033 0.10094 0.11007 0.11586 0.12493 0.13200 0.13681 0.14858 0.15711 0.15804 0.15992 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16019 0.16052 0.16075 0.16211 0.17088 0.19422 0.20759 0.21725 0.21997 0.22000 0.22009 0.22577 0.22948 0.23622 0.23642 0.24480 0.24966 0.24998 0.25026 0.25512 0.25718 0.26002 0.27096 0.27588 0.28206 0.29530 0.29969 0.30422 0.30980 0.31331 0.31638 0.32162 0.32478 0.32577 0.32655 0.32670 0.32736 0.32749 0.32900 0.33107 0.33211 0.33254 0.33501 0.33604 0.33782 0.34328 0.34494 0.34622 0.34743 0.34790 0.34822 0.34965 0.35056 0.35158 0.35211 0.35311 0.35477 0.36278 0.37599 0.38844 0.40451 0.41048 0.41335 0.41463 0.42099 0.43523 0.43705 0.44788 0.45119 0.45826 0.45965 0.46302 0.46338 0.46664 0.48487 0.49617 0.50034 0.51955 0.90719 1.36416 RFO step: Lambda=-1.34592599D-07. 1 2 3 0.00151819 0.00000247 0.00000000 0.00000083 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 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 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0.00038 0.00053 0.00047 0.00049 0.00064 0.00058 -0.00052 -0.00057 -0.00071 -0.00061 -0.00066 -0.00081 -0.00068 -0.00073 -0.00088 0.00179 0.00196 0.00195 0.00215 0.00231 0.00231 0.00204 0.00221 0.00220 -0.00030 0.00002 0.00000 -0.00070 -0.00038 -0.00040 -0.00068 -0.00036 -0.00038 -0.00001 -0.00027 0.00004 -0.00022 0.00015 0.00003 0.00008 -0.00003 -0.00007 0.00008 0.00021 0.00037 0.00006 -0.00004 0.00018 0.00008 -0.00007 0.00012 -0.00023 -0.00004 -0.00007 -0.00026 0.00003 -0.00016 0.00004 -0.00002 0.00000 -0.00007 -0.00001 0.00005 0.00003 0.00010 -0.00004 -0.00004 0.00002 0.00003 -0.00002 -0.00004 -0.00008 -0.00011 0.00005 0.00004 0.00005 0.00003 -0.00003 -0.00001 0.00000 0.00002 2.80348 2.64688 2.82848 2.64899 2.64530 2.77758 2.37811 2.81296 2.82822 2.83643 2.62041 2.68588 1.93226 2.92994 2.94355 2.09350 2.09487 2.07445 2.98042 2.08794 2.08491 2.08362 2.09211 2.92678 2.10255 2.09012 2.91157 2.09306 2.08945 2.07893 2.08510 2.70783 2.66683 2.66819 2.67823 2.06783 2.67828 2.06726 2.66069 2.06938 2.06951 2.09309 2.09329 2.07761 2.68629 2.68420 2.66312 2.07426 2.66757 2.06294 2.67327 2.07046 2.67144 2.07109 2.06931 2.08568 2.04224 2.05577 1.78031 2.03679 1.95805 2.23865 1.99663 2.04787 1.82445 1.95813 1.90333 1.80635 1.97668 1.98761 1.85959 1.88919 1.97020 1.89447 1.95847 1.88964 1.81850 1.94276 1.92338 1.94257 1.95845 1.87902 1.87169 1.93002 1.89626 1.96704 1.91196 1.88591 2.00365 1.96861 1.83352 1.90024 1.87183 1.87847 2.00703 1.86950 1.90953 1.86094 1.93667 1.87380 1.90869 1.79815 1.91447 1.98002 1.94606 1.91043 2.00744 2.18648 2.08918 2.01364 2.18293 2.08660 2.09934 2.09587 2.08796 2.09960 2.09554 2.08805 2.09517 2.08611 2.10190 2.09637 2.08609 2.10072 2.18569 1.87718 2.22027 1.93689 1.93635 1.82223 1.91306 1.92726 1.92673 2.04673 2.14733 2.08912 2.09889 2.09155 2.09275 2.08184 2.08668 2.11466 2.10057 2.08449 2.09812 2.11668 2.07528 2.09123 2.07927 2.10082 2.10310 3.08211 -1.25542 0.96323 3.01255 -0.14264 -1.68789 2.48445 0.45139 -0.06337 3.08754 -3.09990 0.03626 -1.10126 1.03002 3.10552 0.72488 -1.30963 2.88219 -1.41530 2.83337 0.74201 -0.60775 -2.75875 1.45739 1.58524 -0.56576 -2.63280 -1.20420 0.98624 3.02737 3.03407 -1.05867 0.98246 3.12723 -0.00481 -0.00565 -3.13769 -3.11780 0.02710 0.01486 -3.12343 1.49596 -2.75624 -0.66862 -0.55680 1.47419 -2.72137 -2.71753 -0.68655 1.40107 -1.79094 2.39684 0.31334 0.16601 -1.92939 2.27029 2.31957 0.22417 -1.85933 0.26889 2.39690 -1.78605 2.36442 -1.79075 0.30949 -1.81172 0.31630 2.41653 1.53644 -2.68232 -0.65648 -0.68915 1.37527 -2.88207 -2.71697 -0.65255 1.37329 2.91155 -1.37531 0.79125 0.84232 2.83866 -1.27798 -1.19285 0.80349 2.97004 -0.03302 3.11368 3.12136 -0.01512 -3.11292 0.03446 0.01448 -3.12132 -3.13050 0.00924 0.00545 -3.13799 -0.00409 3.13944 3.13174 -0.00792 0.00496 3.14156 -3.13479 0.00181 -0.00571 3.14092 3.13393 -0.00263 -3.13895 0.00313 -0.00054 3.14153 3.13904 -0.00116 0.00083 -3.13937 -0.00021 -3.14153 3.14090 -0.00042 -0.00038 -3.14114 3.13980 -0.00096 0.00067 -3.14119 -3.14120 0.00013 -0.00037 3.14148 3.14038 -0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000016 0.008063 0.001519 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.368064e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 17 18 18 19 21 21 21 22 22 23 23 24 24 25 25 26 26 27 7 14 13 20 15 21 20 8 10 11 20 22 45 8 9 28 29 30 10 31 32 33 34 12 35 36 13 37 38 39 40 15 16 17 18 41 19 42 19 43 44 46 47 48 23 24 25 49 26 50 27 51 27 52 53 1.4835 1.4006 1.4968 1.4018 1.3998 1.4698 1.2584 1.4886 1.4967 1.501 1.3867 1.4213 1.0225 1.5505 1.5577 1.1078 1.1086 1.0978 1.5771 1.1049 1.1033 1.1026 1.1071 1.5487 1.1126 1.1061 1.5407 1.1076 1.1057 1.1001 1.1034 1.4329 1.4112 1.4119 1.4173 1.0943 1.4173 1.0939 1.408 1.0951 1.0951 1.1076 1.1077 1.0994 1.4215 1.4204 1.4092 1.0976 1.4116 1.0917 1.4146 1.0956 1.4136 1.096 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 = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 7 13 15 8 8 10 20 20 22 1 1 1 8 8 9 5 5 5 7 7 29 7 7 7 10 10 31 5 5 5 9 9 33 5 5 5 12 12 35 11 11 11 13 13 37 2 2 2 12 12 39 1 1 15 3 3 14 14 14 18 15 15 19 16 16 19 17 17 18 2 2 4 3 3 3 46 46 47 6 6 23 22 22 25 22 22 26 23 23 27 24 24 27 25 25 26 1 2 3 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 14 20 21 10 11 11 22 45 45 8 9 28 9 28 28 7 29 30 29 30 30 10 31 32 31 32 32 9 33 34 33 34 34 12 35 36 35 36 36 13 37 38 37 38 38 12 39 40 39 40 40 15 16 16 14 17 17 18 41 41 19 42 42 19 43 43 18 44 44 4 6 6 46 47 48 47 48 48 23 24 24 25 49 49 26 50 50 27 51 51 27 52 52 26 53 53 119.5086 116.9985 117.7813 102.0026 116.7095 112.1893 128.2734 114.3935 117.3313 104.533 112.1914 109.0573 103.5025 113.2475 113.8808 106.5389 108.236 112.9003 108.537 112.212 108.2731 104.1915 111.3142 110.1948 111.3079 112.2099 107.6601 107.2346 110.5816 108.6405 112.7145 109.5487 108.0547 114.8131 112.8033 105.0427 108.8716 107.2349 107.6311 114.9961 107.0934 109.4267 106.6276 110.9573 107.3624 109.3796 103.0038 109.6969 113.4426 111.4955 109.4658 115.0169 125.2739 119.7047 115.3729 125.0729 119.5534 120.2815 120.0817 119.636 120.2968 120.0635 119.6397 120.0431 119.5247 120.432 120.1144 119.5218 120.3631 125.2254 107.5556 127.2167 110.9763 110.9412 104.403 109.6086 110.4211 110.4031 117.2656 123.0374 119.6967 120.2583 119.8365 119.9052 119.2808 119.5583 121.1608 120.3538 119.4323 120.2139 121.2774 118.904 119.8186 119.133 120.3681 120.4989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 14 14 14 7 7 20 20 20 13 13 21 21 15 15 15 10 10 10 11 11 11 8 8 8 11 11 11 8 8 8 10 10 10 22 22 45 45 20 20 45 45 1 1 1 9 9 9 28 28 28 1 1 1 8 8 8 28 28 28 7 7 7 31 31 31 32 32 32 5 5 5 35 35 35 36 36 36 11 11 11 37 37 37 38 38 38 1 1 16 16 1 1 15 15 3 3 14 14 14 14 41 41 15 15 42 42 16 16 43 43 6 6 24 24 6 6 23 23 22 22 49 49 22 22 50 50 23 23 51 51 24 24 52 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 7 7 7 14 14 13 13 13 20 20 15 15 21 21 21 8 8 8 8 8 8 10 10 10 10 10 10 11 11 11 11 11 11 20 20 20 20 22 22 22 22 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 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 8 9 28 15 16 12 39 40 4 6 14 17 46 47 48 7 29 30 7 29 30 9 33 34 9 33 34 12 35 36 12 35 36 2 4 2 4 23 24 23 24 5 29 30 5 29 30 5 29 30 10 31 32 10 31 32 10 31 32 5 33 34 5 33 34 5 33 34 13 37 38 13 37 38 13 37 38 2 39 40 2 39 40 2 39 40 3 17 3 17 18 41 18 41 19 42 19 42 19 43 19 43 18 44 18 44 17 44 17 44 25 49 25 49 26 50 26 50 27 51 27 51 27 52 27 52 26 53 26 53 25 53 25 176.5882 -71.9275 55.1925 172.6306 -8.1454 -96.5443 142.5212 26.0374 -3.6117 176.9022 -177.5372 2.1355 -63.1445 58.9657 177.8911 41.5407 -75.0117 165.1502 -81.0886 162.359 42.5209 -34.8468 -158.1003 83.4719 90.8138 -32.4397 -150.8675 -69.0057 56.511 173.4612 173.8238 -60.6595 56.2906 179.1943 -0.2785 -0.3046 -179.7774 -178.6212 1.5658 0.8652 -178.9478 85.7224 -157.9263 -38.3138 -31.8924 84.4588 -155.9286 -155.6918 -39.3406 80.272 -102.6373 137.2963 17.9237 9.4901 -110.5763 130.0511 132.8737 12.8072 -106.5653 15.4358 137.365 -102.2922 135.5064 -102.5644 17.7785 -103.7646 18.1646 138.5074 87.9286 -153.7977 -37.7252 -39.609 78.6647 -165.2628 -155.7883 -37.5146 78.5579 166.8365 -78.8003 45.3348 48.3018 162.6649 -73.2 -68.306 46.0572 170.1923 -1.8913 178.4166 178.8381 -0.854 -178.3657 1.9728 0.8247 -178.8368 -179.36 0.5248 0.3 -179.8151 -0.2378 179.8788 179.4252 -0.4581 0.2882 179.9911 -179.5972 0.1057 -0.3231 179.9765 179.5591 -0.1412 -179.8506 0.1809 -0.0311 180.0004 179.8545 -0.0694 0.0459 -179.878 -0.0098 -179.9943 179.9587 -0.0258 -0.0206 -179.9715 179.902 -0.0489 0.0351 -179.9789 -179.9805 0.0055 -0.0199 179.9942 179.9306 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 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0.01514 -0.00644 -0.00340 0.00865 -0.01709 -0.04678 -0.03391 -0.04999 0.00132 0.02196 0.00447 0.01298 0.04213 -0.00785 -0.00042 0.00234 0.01709 -0.01151 -0.01079 0.03012 -0.02304 -0.06268 0.01714 -0.00022 -0.00005 0.09072 -0.01051 0.00263 0.00961 -0.07910 -0.05918 -0.01622 0.03814 0.00146 0.00617 -0.00554 0.09059 -0.02536 0.03931 0.01824 -0.02945 -0.00831 -0.02389 0.01120 -0.02268 -0.02847 0.01804 0.00511 0.00003 0.00388 -0.00417 -0.01128 -0.02860 0.01489 -0.01606 0.01597 -0.01857 0.01526 0.01509 -0.01857 0.09789 -0.05020 -0.06512 0.11669 -0.00516 -0.04033 -0.05963 0.01481 -0.00619 -0.01770 0.00439 -0.01844 -0.06399 -0.00248 -0.00755 -0.00151 0.02028 0.01326 0.00039 -0.02860 0.00896 0.02846 0.02355 -0.03095 0.02239 0.00524 -0.01246 0.03051 0.04782 0.16289 -0.02527 -0.01313 -0.01183 -0.01923 0.03501 0.01584 -0.10093 0.02805 -0.04705 -0.02577 0.03113 -0.02461 0.07064 0.01065 -0.06820 0.03365 -0.08216 -0.00668 0.07749 0.00218 0.34336 0.15367 -0.07534 0.09108 -0.86852 0.10743 0.01951 -0.04779 -0.61942 0.08410 0.09582 -0.31389 -0.07315 0.08565 -0.52420 0.10620 0.06174 -0.13767 -0.11972 -0.09597 0.11186 -0.53649 -0.15341 -0.03444 0.14743 0.50413 0.22225 -0.11399 0.00613 0.07843 -0.01419 -0.00798 0.00002 0.00474 0.02126 -0.00282 0.00013 0.00101 -0.00113 -0.01256 -0.00149 0.00416 -0.00012 -0.00010 -0.00029 0.00642 0.00023 0.00002 -0.00007 -0.00015 -0.00017 -0.00030 0.01231 -0.00034 0.00027 -0.00030 0.00119 -0.00024 -0.00010 0.00001 0.00007 -0.00001 -0.00003 -0.00002 0.00070 -0.00002 0.00063 0.00000 -0.00002 0.00003 -0.00139 0.00008 -0.00001 0.00001 -0.00003 -0.00025 0.00201 0.00005 0.00203 0.00001 0.00002 0.00001 0.00000 0.00186 0.00000 -0.00067 0.00006 0.00220 0.00036 0.00011 -0.00522 -0.00751 -0.00007 -0.00029 0.00003 0.00030 0.00218 0.00361 0.00325 -0.00284 -0.00646 -0.00046 -0.00293 -0.00585 0.00389 -0.00236 0.00586 -0.00461 0.00125 -0.00129 -0.00469 -0.00022 0.01480 -0.01358 0.02313 0.01001 0.02203 -0.07680 0.02961 0.01162 -0.00920 0.00427 -0.01863 0.01833 0.00782 0.00522 -0.00926 0.07329 -0.03024 -0.02597 0.01101 -0.02476 -0.00487 -0.00597 0.01030 0.00537 0.00965 0.00383 0.02914 -0.16204 0.07400 0.04370 -0.02276 0.01238 -0.02871 0.00088 -0.01813 -0.00739 0.00626 0.00538 0.00752 -0.00095 -0.00741 -0.03091 -0.00125 -0.00034 -0.00021 0.00036 0.00036 -0.00030 0.00030 0.00011 -0.00039 0.00192 0.00671 0.01484 0.01607 0.07047 0.14652 -0.18873 -0.21525 -0.37749 -0.27040 0.23372 0.23161 -0.02089 -0.00312 -0.04446 -0.05367 0.16488 0.02142 -0.05500 -0.57299 -0.23171 0.23461 -0.06919 0.12229 -0.16565 0.23113 0.08064 0.04493 0.41116 -0.18822 -0.13786 -0.19935 0.22766 -0.31383 0.29475 0.12104 0.37553 0.39071 -0.12338 0.37630 0.17872 -0.40556 -0.04316 -0.13410 -0.00059 0.01094 -0.12025 -0.12954 -0.08381 0.14476 0.27822 0.14264 -0.16479 -0.38064 -0.59141 -0.53606 -0.83413 -0.12474 0.22853 -0.09497 0.29424 0.51630 -0.41641 -0.03681 0.12999 0.54347 -0.49019 -0.37847 0.37378 0.16464 -0.88853 0.21597 -0.17304 0.51029 2.24580 -0.42232 0.50528 -0.56574 -0.48309 -0.08779 -0.63978 0.26993 0.05603 0.15749 0.14944 0.59056 -0.00446 0.09881 0.54284 -0.14887 0.41530 -0.07700 -0.19644 -0.13953 -0.18058 0.18532 0.06137 0.00263 -0.02788 -0.10827 0.05046 0.16588 0.05505 0.07886 -0.09597 -0.06242 0.24951 0.08901 -0.02612 0.47016 -0.88998 -2.39390 2.65947 -0.11090 0.16811 0.84443 -0.26249 -0.05661 -0.35403 0.18442 -0.27752 -0.78132 -0.23792 -0.44961 0.17506 0.14448 0.11462 -0.12867 -0.44510 -0.10164 0.57909 0.15127 -0.04340 0.18397 0.01532 -0.08962 -0.00878 0.01711 -0.59718 0.01115 -0.17725 0.03657 0.18396 -0.36998 -0.84180 0.68105 0.19643 -0.33218 -0.25610 0.05715 -0.15029 -0.08440 -0.69667 0.40907 -0.07959 0.10930 -0.00195 -0.05088 0.00697 -0.76665 -0.33843 0.14846 -0.18143 2.33722 -0.31114 -0.02128 0.21117 2.08610 -0.42513 -0.32968 0.96425 0.12533 0.09306 2.15387 -0.03204 -0.25524 0.43432 0.86230 0.38619 -0.44609 1.68606 0.72009 -0.00119 -0.54835 -1.46005 -0.99765 0.29392 0.02645 -0.09155 0.07394 0.01354 0.00967 -0.01369 -0.05949 -0.01094 -0.00067 -0.01254 0.01310 0.15458 0.01947 -0.04805 0.00108 0.00087 0.00174 -0.00141 0.00076 -0.00140 -0.00279 -0.01296 -0.00413 -0.00117 -0.04257 0.00124 -0.04360 0.00035 -0.00244 0.00764 -0.00030 0.00014 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 0.9984 -0.0346 -0.3555 1.0604 -137.4517 -161.2241 -150.8743 6.3912 3.2524 -6.8133 12.3983 -11.3741 -1.0243 6.3912 3.2524 -6.8133 -59.5596 14.6222 15.5815 14.8232 6.3063 -53.0588 -25.7684 5.8714 39.7627 -4.7375 -13762.9826 -3805.5854 -1143.2930 -791.0633 353.2178 -1212.1271 519.0963 296.0020 488.6666 -3003.9560 -2576.3512 -746.2864 -10.9764 97.5030 -318.7857 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:21,27,25,26,19,18,12,23,24,17,16,9,11,10,13,8,22,7,15,14,20,6,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,24.1/rA:53OOOO1NNCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s7;s5s9;s5;s11;s2s12;s1;s3s14;s14;s15;s16;s17s18;s2s4s6;s3;s6;s22;s22;s23;s24;s25s26;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s6;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3123779 0.0819550 0.0678063 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= 304 304 304 304 305 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 23005 NPrTT= 117048 LenC2= 18149 LenP2D= 54458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.46D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 301 302 303 304 305 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1224.14085357201 -1224.16876249919 -0.027908927174 -1224.47610593694 -0.307343437750 -1224.40255734299 0.073548593945 -1224.59248829832 -0.189930955330 -1224.60680682945 -0.014318531131 -1224.60772925364 -0.000922424189 -1224.60792507487 -0.000195821230 -1224.60794020021 -0.000015125337 -1224.60778762532 0.000152574891 -1224.60779441328 -0.000006787968 -1224.60779091554 0.000003497745 -1224.60779624726 -0.000005331724 -1224.60779636211 -0.000000114851 -1224.60779636458 -0.000000002463 -1224.60779636481 -0.000000000228 -1224.60779636480 0.000000000005 -1224.60779636477 0.000000000029 -1224.60779636 18 1.219674092989e+03 -7.776195671756e+03 2.872414287873e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 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. 3.92796075e-01 -1.36251926e-02 -1.39871907e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 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 -0.006804101 -0.002460352 -0.000465132 -0.008037528 0.001564848 -0.014728956 -0.003997298 0.001151841 -0.000705361 0.021382199 -0.019792776 0.056469159 0.002086078 -0.008615965 0.009620438 -0.001745722 -0.006629873 0.011747088 -0.007624504 0.000954905 -0.007032298 0.001283202 0.013725268 -0.010416522 0.008750787 -0.000649359 0.005088856 -0.004987740 0.013893466 -0.005884207 0.002339143 0.004818383 0.008407066 -0.001551854 0.003787641 0.003049875 0.000405808 -0.006112892 -0.008525313 -0.007387042 -0.009513532 0.007464890 0.007656996 0.010055333 -0.011791425 0.006973751 -0.000303113 -0.001690217 0.000171089 -0.006252338 0.005335384 0.011100921 0.002120821 -0.004924897 0.001396919 -0.009721607 0.007254279 -0.033787785 0.016794148 -0.056412604 -0.015114647 0.012642673 -0.003193908 0.012496494 0.011248395 -0.014661699 0.001493563 0.000455620 0.000247754 0.011408127 -0.000094580 0.008482263 -0.009911439 -0.000600326 -0.005699860 -0.000645162 -0.003711740 0.007360679 -0.008328889 -0.005567516 0.006071799 0.002274044 0.003227582 -0.003930449 0.002365619 -0.000180103 0.000676352 0.008762359 0.006462374 0.003089371 0.002102574 0.001062463 -0.001627369 -0.000212226 -0.001400672 -0.001893859 -0.003579822 -0.000590991 -0.001264594 0.002121635 -0.001928450 0.000444639 -0.003978809 0.004889691 -0.001307525 0.001217828 0.000258168 -0.004595674 0.002056444 -0.004108728 -0.000242585 0.003202464 -0.000866755 0.000772561 0.000858821 -0.001499411 0.006849932 -0.000039782 0.006851792 -0.003695180 0.002749394 0.003650189 -0.003748139 -0.003136724 -0.002864151 0.003793167 0.004843324 -0.001209558 -0.000486391 0.002497937 -0.003277055 0.001952282 0.004321439 -0.000371799 0.003529411 -0.000812525 -0.009453492 0.000133823 0.002037389 -0.002806591 0.009698238 0.000233074 -0.008307795 0.006109742 0.000412494 0.003003870 -0.006230126 -0.002039713 0.000408860 -0.002338663 -0.003526067 -0.000287889 -0.001881061 0.000645144 -0.001314682 0.003357234 -0.004397681 -0.002534240 0.002367732 0.056469159 0.009277329 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1224.62809714126 -1224.62812787791 -0.000030736643 -1224.62812774455 0.000000133355 -1224.62812797200 -0.000000227447 -1224.62812799504 -0.000000023043 -1224.62812800207 -0.000000007028 -1224.62812800247 -0.000000000396 -1224.62812800253 -0.000000000058 -1224.62812800 8 1.218617361487e+03 -7.672258221060e+03 2.821115944609e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 333572 IEndB= 333572 NGot= 939524096 MDV= 939311171 LenX= 939311171 LenY= 939207046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795824 -18.784125 -18.782925 -18.751010 -14.045813 -13.985367 -10.049918 -9.958608 -9.958321 -9.958012 -9.957725 -9.938720 -9.932363 -9.918841 -9.917841 -9.910685 -9.909856 -9.909596 -9.906430 -9.902685 -9.901759 -9.900966 -9.900540 -9.899720 -9.898368 -9.898043 -9.889907 -1.006444 -0.968952 -0.950854 -0.926276 -0.871799 -0.843242 -0.771669 -0.767213 -0.718711 -0.697121 -0.680299 -0.677127 -0.673905 -0.666032 -0.651756 -0.623651 -0.618844 -0.581759 -0.564249 -0.556865 -0.542887 -0.532053 -0.518313 -0.514156 -0.503525 -0.492708 -0.482084 -0.468582 -0.456643 -0.448331 -0.440219 -0.426542 -0.419129 -0.414409 -0.406121 -0.404237 -0.401160 -0.398677 -0.393919 -0.388306 -0.386483 -0.384058 -0.374962 -0.371849 -0.365286 -0.357321 -0.354304 -0.343216 -0.338132 -0.329867 -0.328058 -0.323227 -0.320949 -0.316000 -0.312675 -0.306039 -0.305478 -0.304721 -0.291736 -0.284797 -0.277170 -0.273495 -0.270004 -0.267244 -0.262610 -0.244404 -0.230990 -0.227135 -0.206546 -0.195380 -0.173599 -0.162294 -0.043597 -0.038551 -0.025915 -0.019188 0.006852 0.038514 0.048827 0.061879 0.069314 0.080068 0.091064 0.096399 0.097670 0.099850 0.104718 0.105097 0.107487 0.109836 0.111590 0.116907 0.125960 0.129152 0.131620 0.133441 0.137575 0.142835 0.147425 0.156337 0.157238 0.157583 0.159470 0.170960 0.173304 0.176648 0.178827 0.181835 0.185727 0.191661 0.193766 0.199750 0.203785 0.211184 0.218559 0.223340 0.226355 0.232050 0.238869 0.240878 0.246876 0.248966 0.252418 0.257393 0.264137 0.266658 0.269736 0.273487 0.277461 0.281196 0.287529 0.289915 0.292681 0.298326 0.299959 0.303672 0.306984 0.309507 0.322066 0.323908 0.328714 0.331318 0.337729 0.345305 0.353837 0.356865 0.359337 0.363368 0.368012 0.370871 0.372151 0.376452 0.383423 0.385450 0.389365 0.392445 0.396630 0.396979 0.401421 0.405688 0.407601 0.410082 0.414986 0.416818 0.420560 0.427660 0.432849 0.434791 0.435235 0.439355 0.442656 0.448451 0.457970 0.462166 0.469488 0.477181 0.480941 0.487298 0.500843 0.513921 0.521382 0.534396 0.548863 0.564889 0.566557 0.580205 0.593836 0.600086 0.609463 0.618317 0.622361 0.624001 0.637699 0.652345 0.653600 0.657433 0.664679 0.690875 0.703544 0.719344 0.726383 0.749032 0.763366 0.766692 0.793840 0.801344 0.802483 0.825407 0.833867 0.849529 0.859374 0.875798 0.896123 0.898036 0.902609 0.910669 0.913390 0.927014 0.937582 0.944735 0.953819 0.963795 0.976530 0.982937 0.989619 0.995417 0.998536 1.008598 1.014241 1.022534 1.029220 1.036652 1.060086 1.069257 1.084358 1.097240 1.099919 1.102003 1.129942 1.136582 1.146789 1.163799 1.173056 1.184337 1.193623 1.199648 1.228206 1.235017 1.247125 1.255513 1.270711 1.304911 1.315458 1.325246 1.326999 1.360381 1.412605 1.445457 1.451175 1.476200 1.486101 1.494139 1.508476 1.629416 1.708813 1.740275 1.815326 1.879293 22.276602 22.286241 22.386318 22.471323 22.524496 22.538185 22.543879 22.550705 22.556833 22.588900 22.590658 22.609548 22.631655 22.645115 22.663604 22.671808 22.672594 22.684518 22.689621 22.769494 22.782904 31.494583 31.556890 41.521129 41.548319 41.574382 41.597604 29.116247 29.116404 29.115403 29.117169 22.044443 22.049173 15.959081 15.959478 15.957368 15.956704 15.954769 15.958304 15.957717 15.955861 15.958041 15.954921 15.958503 15.956263 15.955951 15.956232 15.954770 15.954889 15.954661 15.957117 15.955632 15.956413 15.957043 2.408387 2.458727 2.584845 2.776334 2.040891 1.678952 1.551881 1.583838 1.499677 1.651902 1.658555 1.621664 1.679968 1.636949 1.546987 1.667327 1.651538 1.643992 1.494013 1.571793 1.525447 1.578587 1.509267 1.602096 1.399412 1.381167 1.305425 1.537079 1.551780 1.144465 1.377892 1.383261 1.350819 1.299470 1.511339 1.220945 1.215850 1.541234 1.394436 1.373631 1.382102 1.296975 1.275827 1.420847 1.455690 1.472804 1.430342 1.174812 1.237442 1.345659 1.232432 1.515669 1.436196 1.546865 1.373169 1.389651 1.419613 1.407956 1.409211 1.567273 1.692408 1.696633 1.526802 1.666147 2.176858 2.236925 2.432648 1.152124 1.497109 1.570300 1.839200 1.770610 1.788183 1.374258 1.531581 1.612274 2.164971 2.020130 2.018040 1.468221 1.724208 1.574808 1.374661 1.320449 1.250315 1.450504 1.556941 1.546712 1.329418 1.426938 1.442368 1.668408 1.707755 1.468564 1.200974 1.272686 1.212890 1.340647 1.307222 1.439355 1.297325 1.215882 1.421630 1.528861 1.452173 1.571249 1.372710 1.284535 1.996561 1.598470 1.542445 1.863624 1.882970 1.634429 1.439488 1.012466 1.265640 1.376471 1.387195 1.249779 1.397220 1.455460 1.429195 1.357378 1.647154 1.474976 1.443297 1.742320 1.519132 1.612997 1.430092 1.469323 1.660041 1.535753 1.526820 1.523178 1.440691 1.727667 1.742515 1.769998 1.504971 1.353668 1.792951 1.509977 1.719210 1.729046 1.899715 1.655959 1.713828 1.588654 1.810912 1.762469 1.705352 1.697537 2.006188 1.770988 1.693263 2.144867 2.028947 1.831258 2.206743 2.282516 2.167038 1.929362 2.092286 1.763293 1.787992 2.031453 2.038917 2.269716 1.780699 2.224366 1.906691 2.053016 1.938233 1.700669 2.024640 1.971343 2.367562 1.983511 2.674850 2.095597 2.077842 1.911999 2.066183 1.861591 2.140179 2.206089 2.715935 2.703932 2.335805 2.655395 2.043625 1.945079 2.009773 2.054547 2.120046 2.421856 3.036422 2.678392 2.412014 2.347644 2.622244 2.648648 2.710050 2.648088 2.691958 2.497998 2.610918 2.708712 2.799840 2.818183 2.827643 2.779693 2.789836 2.889751 2.960179 2.953503 2.843380 2.783927 2.955514 2.914500 2.911164 2.954018 2.869711 2.851247 3.000362 2.988712 2.957336 2.940508 2.842254 3.008214 2.870595 2.597426 2.593832 2.719068 2.692394 2.722405 2.716291 2.724759 2.735987 2.682151 2.835595 2.647819 2.803942 2.724042 2.849945 2.790361 2.891975 2.831553 2.763400 2.916619 2.758651 2.849129 3.101831 3.062453 3.040928 2.962111 3.135752 3.204454 3.129188 3.336899 3.066880 4.246468 4.960533 5.216085 5.436129 5.404106 57.409039 57.408567 57.395157 57.413617 57.411541 57.398793 57.408133 57.399469 57.406085 57.403691 57.405658 57.398662 57.391830 57.391085 57.388288 57.382932 57.394253 57.390685 57.390497 57.381169 57.382210 80.072574 80.071660 105.847776 105.843415 105.841443 105.840481 1.218617361487D+03 PT14272.600S 2017-11-19T19:14:15.000+01:00 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 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 1.13228 0.85935 0.93939 0.91308 1.18376 1.02840 1.24403 0.36320 0.21920 0.38983 1.13230 0.85939 0.94347 0.88156 1.05147 1.22053 1.17814 0.24382 0.41521 0.36589 1.13228 0.85937 0.94113 0.90414 1.01958 1.21062 1.22029 0.20925 0.40146 0.38232 1.13239 0.85929 0.96524 0.83846 1.23746 1.11282 1.08279 0.38460 0.39151 0.25375 1.15959 0.83061 0.84901 0.76551 0.96750 1.09122 0.89775 0.14655 0.28417 0.05915 1.15909 0.83118 0.81841 0.75036 0.96999 1.13651 1.02129 0.14987 0.40688 0.24092 1.17449 0.81397 0.75086 0.55299 0.89691 0.74461 0.89931 0.08644 0.02901 0.10678 1.17434 0.81401 0.72989 0.68872 0.88227 0.89572 0.85276 0.14642 0.18346 0.12447 1.17427 0.81420 0.72668 0.61376 0.90518 0.88738 0.88737 0.16932 0.14384 0.16374 1.17436 0.81414 0.73366 0.63236 0.79492 0.90523 0.92280 0.09144 0.17479 0.18780 1.17434 0.81412 0.72884 0.65722 0.85173 0.91814 0.85456 0.06627 0.18264 0.12487 1.17426 0.81418 0.72713 0.61213 0.88899 0.88092 0.90824 0.14187 0.09084 0.18427 1.17443 0.81399 0.75044 0.64591 0.68398 0.93034 0.96776 0.03510 0.11689 0.20417 1.17434 0.81393 0.77157 0.28118 0.91388 0.81947 0.84157 0.02098 0.06659 0.05089 1.17437 0.81391 0.77312 0.29122 0.77664 0.90875 0.88110 -0.00659 0.08547 0.09432 1.17429 0.81411 0.74831 0.50190 0.91003 0.88294 0.86271 0.07241 0.13969 0.23466 1.17428 0.81410 0.74739 0.51132 0.91908 0.87309 0.86461 0.04085 0.17240 0.22473 1.17435 0.81415 0.75091 0.52022 0.93128 0.85714 0.84158 0.15140 0.07856 0.12527 1.17436 0.81413 0.75122 0.52678 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0.01973 0.09431 1.17440 0.81393 0.76988 0.33484 0.76174 0.91650 0.86725 -0.01276 0.05567 0.13714 1.17432 0.81415 0.74769 0.51305 0.89733 0.89981 0.84054 0.04849 0.13909 0.25283 1.17432 0.81413 0.74759 0.52234 0.91930 0.87884 0.83764 0.03012 0.16591 0.24425 1.17438 0.81416 0.75024 0.53523 0.93325 0.86493 0.81401 0.14298 0.05307 0.17431 1.17439 0.81416 0.75087 0.53657 0.90517 0.88542 0.82050 0.02356 0.14438 0.19522 1.17450 0.81432 0.79999 0.14364 0.85085 0.79626 0.82469 0.11068 0.13302 0.09227 1.17434 0.81426 0.74549 0.71524 0.90395 0.85432 0.87902 0.20239 0.14154 0.14594 1.17441 0.81413 0.76736 0.29932 0.86262 0.81528 0.88905 -0.10154 0.09501 -0.09329 1.17434 0.81413 0.74744 0.54496 0.89598 0.83830 0.89331 0.08341 0.24233 0.20778 1.17434 0.81411 0.75093 0.54610 0.95292 0.81003 0.86475 0.15040 0.17489 0.11732 1.17442 0.81416 0.75708 0.51308 0.92223 0.80140 0.87840 0.12390 0.15303 0.05792 1.17443 0.81412 0.75626 0.52985 0.90325 0.80459 0.89272 -0.03793 0.20266 0.16984 1.17440 0.81420 0.75340 0.52685 0.91535 0.81774 0.87594 0.09562 0.20729 0.07754 0.51727 0.26268 0.51409 0.26798 0.51664 0.24068 0.51326 0.26363 0.51070 0.23138 0.51624 0.26755 0.51678 0.25287 0.51004 0.25354 0.51794 0.27733 0.51111 0.27733 0.51065 0.26764 0.52008 0.26544 0.50537 0.20002 0.51650 0.23892 0.51547 0.24047 0.51614 0.26109 0.51607 0.26093 0.48997 0.18010 0.51224 0.27389 0.51219 0.27354 0.50690 0.18472 0.51548 0.26200 0.50760 0.19878 0.51607 0.25774 0.51590 0.25935 0.51571 0.25582 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O 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 -0.278424 -0.313200 -0.270505 -0.288297 -0.045283 -0.461469 -0.049733 -0.505510 -0.477264 -0.435390 -0.349894 -0.388383 -0.307559 0.270470 0.181398 -0.327306 -0.334443 -0.256568 -0.250254 0.259790 -0.576498 0.477665 -0.441968 -0.355790 -0.195643 -0.209781 -0.258316 0.220055 0.217930 0.242681 0.223111 0.257918 0.216204 0.230347 0.236414 0.204725 0.211564 0.221710 0.214485 0.294610 0.244578 0.244060 0.222770 0.222995 0.329920 0.213872 0.214269 0.308375 0.222522 0.293617 0.226195 0.224749 0.228475 0.00000 2.43702193e-01 1.57086576e-01 -2.33714295e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6194 0.3993 -0.5940 0.9466 -135.1448 -156.4363 -153.5674 7.7170 2.2590 -7.6096 13.2381 -8.0535 -5.1846 7.7170 2.2590 -7.6096 -74.6016 14.6362 1.5309 17.9662 16.9487 -50.7589 -23.7118 4.6989 46.4634 -2.4225 -14007.7386 -4149.6430 -1135.7743 -767.1558 401.6324 -1220.2899 647.7640 284.7688 625.3905 -3138.3606 -2715.7631 -812.9816 -26.3280 85.6848 -321.6274 0 -1224.628128 9.437E-9 2.525E-5 9.8421924,-5.9875679,-3.8546245,5.7374337,1.6794965,-5.6575628 C01 [X(C21H26N2O4)] 0.2437022 0.1570866 -0.2337143 @ -0.000011966 0.000049485 -0.000041166 -0.000001140 0.000014403 0.000053552 0.000010312 0.000039259 0.000005795 0.000009381 -0.000039812 0.000029199 0.000009337 -0.000044696 0.000024625 -0.000002148 0.000002941 -0.000028234 -0.000024093 -0.000078719 0.000036688 -0.000004608 0.000074295 0.000032580 0.000040726 -0.000042992 0.000015190 -0.000116734 0.000015963 -0.000055418 0.000056602 0.000091853 -0.000075590 -0.000069685 -0.000012331 0.000012026 0.000013148 -0.000053019 -0.000062511 -0.000002685 0.000005205 -0.000026393 -0.000007111 -0.000006739 0.000008244 0.000032556 0.000006555 0.000002185 0.000005687 -0.000000385 0.000024644 0.000000536 0.000004655 -0.000003860 0.000002769 -0.000009168 0.000027026 -0.000016578 0.000050892 -0.000015568 -0.000030454 -0.000034481 -0.000035255 0.000005990 -0.000003436 -0.000001018 0.000009840 0.000006152 -0.000009543 0.000024980 0.000004072 -0.000006768 -0.000015454 -0.000002995 0.000000841 0.000005325 -0.000000779 0.000022233 -0.000015588 -0.000001969 0.000001953 0.000020581 -0.000013027 -0.000002744 -0.000011090 -0.000008356 -0.000008033 0.000013341 -0.000001232 0.000010620 0.000014014 0.000012641 -0.000009233 -0.000007706 0.000014711 -0.000015880 0.000012653 -0.000004634 -0.000003759 0.000014681 -0.000007637 -0.000002578 0.000017670 -0.000005808 -0.000000165 -0.000010749 -0.000017268 0.000009751 0.000002316 -0.000010631 -0.000017854 0.000025557 0.000004507 -0.000004519 0.000019020 -0.000001831 0.000014853 -0.000025570 0.000006803 -0.000000994 0.000008653 -0.000011986 -0.000000702 0.000008399 -0.000009101 0.000000781 0.000005197 0.000000956 0.000009934 0.000003385 -0.000002998 0.000004268 0.000002539 -0.000011554 0.000004644 0.000006490 0.000002427 0.000007612 -0.000023701 0.000012867 0.000024667 0.000007903 0.000005330 0.000034526 -0.000002189 0.000001843 -0.000004669 0.000000657 0.000009484 0.000003741 -0.000005012 -0.000000345 -0.000000265 -0.000000908 0.000001661 0.000005220 -0.000005073 -0.000001033 0.000005320 344.2356999999997 AuxInfo=1/0/N:21,27,25,26,19,18,12,23,24,17,16,9,11,10,13,8,22,7,15,14,20,6,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,24.1/rA:53OOOO1NNCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s7;s5s9;s5;s11;s2s12;s1;s3s14;s14;s15;s16;s17s18;s2s4s6;s3;s6;s22;s22;s23;s24;s25s26;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s6;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000211407 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H26N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.2356999999997 0 1 AuxInfo=1/0/N:21,27,25,26,19,18,12,23,24,17,16,9,11,10,13,8,22,7,15,14,20,6,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,24.1/rA:53OOOO1NNCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s7;s5s9;s5;s11;s2s12;s1;s3s14;s14;s15;s16;s17s18;s2s4s6;s3;s6;s22;s22;s23;s24;s25s26;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s6;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7683.inp" -scrdir="/scratch/" chk=000211407-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 000211407 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 16 16 16 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 15.9949146 15.9949146 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 0 0 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 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| 0.000510 0.000081 0.077936 0.023769 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.345051e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2407.8968200046 322 752 322 99 99 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 53 53 53 1.00e+00 60 F C21H26N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.2356999999997 AuxInfo=1/0/N:21,27,25,26,19,18,12,23,24,17,16,9,11,10,13,8,22,7,15,14,20,6,5,4,3,2,1/E:(3,4)(8,9)/CRV:2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,17.3,19.3,20.3,21.3,24.1/rA:53OOOO1NNCCCCCCCC3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s1;s5s7;s7;s5s9;s5;s11;s2s12;s1;s3s14;s14;s15;s16;s17s18;s2s4s6;s3;s6;s22;s22;s23;s24;s25s26;s7;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s16;s17;s18;s19;s6;s21;s21;s21;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3123780 0.0819550 0.0678063 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= 23005 NPrTT= 117048 LenC2= 18149 LenP2D= 54458. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 322 RedAO= T EigKep= 6.46D-04 NBF= 322 NBsUse= 322 1.00D-06 EigRej= -1.00D+00 NBFU= 322 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= 303 303 303 304 304 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1224.17004007958 -1224.13546859246 0.034571487118 -1224.46454512916 -0.329076536701 -1224.38408940800 0.080455721153 -1224.58987955724 -0.205790149234 -1224.62639285704 -0.036513299805 -1224.62757763354 -0.001184776493 -1224.62794890069 -0.000371267148 -1224.62798352960 -0.000034628918 -1224.62801248262 -0.000028953015 -1224.62801606447 -0.000003581855 -1224.62801557962 0.000000484849 -1224.62802062469 -0.000005045065 -1224.62802082242 -0.000000197730 -1224.62802083095 -0.000000008530 -1224.62802083140 -0.000000000450 -1224.62802083140 0.000000000000 -1224.62802083148 -0.000000000077 -1224.62802083 18 1.218617739661e+03 -7.672258896733e+03 2.821116316235e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 334108 IEndB= 334108 NGot= 939524096 MDV= 939310635 LenX= 939310635 LenY= 939206510 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 939523240 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= 650000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 159 vectors produced by pass 0 Test12= 2.21D-14 1.00D-09 XBig12= 5.79D+02 1.30D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.21D-14 1.00D-09 XBig12= 1.76D+02 2.29D+00. 159 vectors produced by pass 2 Test12= 2.21D-14 1.00D-09 XBig12= 8.75D-01 7.52D-02. 159 vectors produced by pass 3 Test12= 2.21D-14 1.00D-09 XBig12= 2.81D-04 9.90D-04. 97 vectors produced by pass 4 Test12= 2.21D-14 1.00D-09 XBig12= 5.13D-08 1.54D-05. 9 vectors produced by pass 5 Test12= 2.21D-14 1.00D-09 XBig12= 4.84D-12 1.26D-07. 2 vectors produced by pass 6 Test12= 2.21D-14 1.00D-09 XBig12= 1.88D-15 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 744 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 261.62 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.994 12.636 263.016 6.128 27.018 161.840 576.744 7.441 473.447 11.531 91.513 290.942 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9044.400S 2017-11-19T19:52:05.000+01:00 -18.79583 -18.78414 -18.78292 -18.75101 -14.04582 -13.98534 -10.04992 -9.95860 -9.95832 -9.95801 -9.95772 -9.93872 -9.93237 -9.91883 -9.91783 -9.91068 -9.90985 -9.90959 -9.90642 -9.90268 -9.90176 -9.90097 -9.90053 -9.89970 -9.89837 -9.89805 -9.88992 -1.00644 -0.96895 -0.95086 -0.92628 -0.87180 -0.84323 -0.77166 -0.76722 -0.71871 -0.69712 -0.68030 -0.67712 -0.67390 -0.66603 -0.65175 -0.62365 -0.61884 -0.58176 -0.56425 -0.55686 -0.54288 -0.53205 -0.51831 -0.51416 -0.50352 -0.49271 -0.48208 -0.46858 -0.45664 -0.44832 -0.44021 -0.42654 -0.41913 -0.41441 -0.40612 -0.40424 -0.40116 -0.39868 -0.39392 -0.38830 -0.38648 -0.38406 -0.37496 -0.37185 -0.36529 -0.35732 -0.35431 -0.34321 -0.33813 -0.32986 -0.32806 -0.32323 -0.32095 -0.31600 -0.31267 -0.30604 -0.30547 -0.30472 -0.29173 -0.28480 -0.27717 -0.27349 -0.27001 -0.26724 -0.26261 -0.24441 -0.23099 -0.22713 -0.20654 -0.19538 -0.17360 -0.16228 -0.04360 -0.03855 -0.02592 -0.01918 0.00685 0.03850 0.04882 0.06188 0.06932 0.08009 0.09106 0.09640 0.09768 0.09985 0.10472 0.10510 0.10751 0.10984 0.11159 0.11692 0.12597 0.12916 0.13162 0.13345 0.13758 0.14285 0.14742 0.15634 0.15724 0.15758 0.15949 0.17096 0.17331 0.17665 0.17884 0.18180 0.18573 0.19166 0.19377 0.19975 0.20379 0.21118 0.21854 0.22333 0.22637 0.23206 0.23887 0.24088 0.24690 0.24897 0.25242 0.25738 0.26414 0.26667 0.26976 0.27349 0.27747 0.28121 0.28753 0.28991 0.29268 0.29833 0.29996 0.30366 0.30698 0.30952 0.32206 0.32390 0.32873 0.33130 0.33774 0.34531 0.35383 0.35687 0.35935 0.36339 0.36803 0.37086 0.37216 0.37648 0.38342 0.38546 0.38935 0.39247 0.39663 0.39698 0.40148 0.40570 0.40760 0.41007 0.41501 0.41672 0.42055 0.42764 0.43287 0.43478 0.43527 0.43938 0.44269 0.44846 0.45800 0.46217 0.46949 0.47719 0.48095 0.48729 0.50085 0.51395 0.52142 0.53448 0.54891 0.56494 0.56659 0.58021 0.59384 0.60009 0.60946 0.61831 0.62236 0.62401 0.63773 0.65235 0.65362 0.65743 0.66469 0.69087 0.70354 0.71934 0.72638 0.74904 0.76336 0.76666 0.79384 0.80134 0.80248 0.82542 0.83387 0.84955 0.85939 0.87579 0.89614 0.89804 0.90262 0.91067 0.91340 0.92702 0.93759 0.94474 0.95382 0.96379 0.97651 0.98294 0.98965 0.99540 0.99855 1.00862 1.01424 1.02254 1.02923 1.03666 1.06009 1.06923 1.08437 1.09723 1.09992 1.10200 1.12995 1.13659 1.14681 1.16382 1.17314 1.18432 1.19366 1.19967 1.22822 1.23501 1.24713 1.25552 1.27071 1.30492 1.31545 1.32525 1.32701 1.36039 1.41260 1.44545 1.45118 1.47621 1.48610 1.49413 1.50848 1.62941 1.70881 1.74028 1.81530 1.87932 22.27660 22.28625 22.38632 22.47134 22.52450 22.53818 22.54388 22.55070 22.55684 22.58891 22.59066 22.60956 22.63166 22.64512 22.66361 22.67182 22.67260 22.68452 22.68962 22.76950 22.78291 31.49457 31.55691 41.52113 41.54832 41.57437 41.59761 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O 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 -0.278657 -0.313225 -0.270477 -0.288309 -0.045460 -0.461449 -0.049078 -0.505455 -0.477343 -0.435255 -0.349863 -0.388297 -0.307596 0.270609 0.181370 -0.327288 -0.334489 -0.256551 -0.250251 0.259776 -0.576598 0.477581 -0.441957 -0.355665 -0.195641 -0.209816 -0.258326 0.219939 0.217875 0.242631 0.223079 0.257827 0.216179 0.230310 0.236385 0.204718 0.211555 0.221708 0.214483 0.294599 0.244562 0.244047 0.222756 0.222990 0.329931 0.213896 0.214275 0.308418 0.222523 0.293586 0.226205 0.224750 0.228482 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.278657 -0.313225 -0.270477 -0.288309 -0.045460 -0.131518 0.170860 -0.044949 0.003563 0.011234 0.091240 0.044967 0.201486 0.270609 0.181370 -0.082726 -0.090442 -0.033795 -0.027261 0.259776 0.159992 0.477581 -0.219434 -0.062079 0.030563 0.014934 -0.029843 0.00000 -2.84249860e-01 -1.79581257e-01 -1.60060617e-01 3.59994241e+02 1.26358706e+01 2.63016042e+02 6.12836543e+00 2.70181330e+01 1.61840322e+02 -5.8182 -0.0007 0.0009 0.0011 1.3349 4.0736 16.4381 19.1511 24.1204 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2121 19.0499 24.0976 35.9779 45.2436 55.2759 70.6468 82.8381 84.7750 89.3679 93.5683 109.5340 136.6388 157.6737 171.9979 219.0649 232.5312 248.0395 249.7515 264.0188 276.0840 287.9218 298.8425 309.0234 320.5084 341.6899 381.7725 405.6737 407.7869 417.6898 460.5559 484.0343 509.5661 511.4735 555.4152 562.3553 583.8374 605.6405 617.1939 643.7833 646.9000 666.7261 695.9250 697.3895 702.1667 716.6913 724.9327 741.1387 762.9069 766.0468 784.5560 813.2983 818.6226 824.5437 828.7706 841.9424 859.0434 881.5046 899.1484 902.6686 910.2198 912.6568 930.2263 951.7866 954.7298 970.3139 971.2915 977.7898 984.2658 994.9351 1003.0657 1030.4429 1032.4875 1043.9709 1048.2739 1062.9887 1089.3553 1094.5070 1104.0084 1109.8932 1116.3528 1125.9960 1163.6136 1167.4281 1172.3911 1172.8769 1180.5934 1188.9935 1193.8891 1195.6648 1205.0216 1218.8350 1242.8107 1260.3372 1271.8440 1278.8228 1281.2935 1294.7299 1300.2466 1313.3138 1319.3521 1323.9148 1324.6673 1328.1795 1376.1371 1382.8204 1388.2283 1394.7491 1427.9609 1433.3577 1444.7311 1450.1477 1454.3401 1455.6369 1466.0213 1473.2147 1474.4734 1478.2758 1486.1017 1490.2948 1491.6711 1517.7166 1592.6660 1598.2629 1600.3691 1617.6437 1654.3973 2939.1162 2955.9833 2982.2892 2988.1186 2991.3701 2997.7475 3020.1900 3027.0269 3039.8552 3045.6342 3055.1566 3070.1631 3089.0236 3114.5380 3117.6385 3128.7908 3131.7694 3132.1301 3134.6577 3144.4000 3146.5972 3160.1972 3165.3336 3172.3135 3191.3112 3540.7270 4.6091 4.7144 5.4767 4.1783 4.6561 5.8768 6.8545 3.3550 4.3694 3.7360 3.6196 3.1531 4.0311 3.7509 4.1158 3.8651 3.4063 4.1733 3.0838 1.7003 3.8071 3.0303 2.7605 1.9419 3.5420 6.3437 3.6672 2.2419 2.9039 3.5233 3.3074 4.6240 2.8587 2.8548 4.1454 4.1509 6.3571 5.6208 5.9312 3.1647 1.3769 4.3854 2.2326 2.5059 4.0350 3.7583 3.7584 1.2355 4.8319 1.6670 2.5735 2.5988 1.8740 3.4562 1.4904 1.2631 3.7563 2.5600 1.5314 2.8221 3.3699 1.4343 2.5491 2.2301 1.4628 2.4041 1.3548 8.2528 5.9743 1.3024 5.4836 2.1287 2.8323 2.0671 2.0587 2.4507 1.5834 2.3325 1.9445 2.0367 1.2494 2.8355 1.3051 3.2529 1.0602 1.2829 1.2768 1.1133 1.2947 2.1213 1.3545 1.2400 3.0619 2.1023 1.4521 1.3810 1.2305 1.2469 1.2719 1.2760 1.2930 1.3367 1.3647 1.2997 1.4057 1.4950 3.1952 8.8242 1.7913 2.3646 1.3536 1.0902 1.0887 1.0893 1.1023 1.1027 1.0771 1.1030 2.2304 1.2114 1.8589 2.2805 6.2094 7.4383 5.3228 6.0114 7.7033 1.0655 1.0323 1.0743 1.0662 1.0624 1.0793 1.0660 1.0932 1.0587 1.1037 1.1011 1.0998 1.1032 1.0882 1.1089 1.1009 1.0869 1.0847 1.0918 1.0935 1.0897 1.0937 1.0997 1.0992 1.0950 1.0759 0.0007 0.0010 0.0019 0.0032 0.0056 0.0106 0.0202 0.0136 0.0185 0.0176 0.0187 0.0223 0.0443 0.0549 0.0717 0.1093 0.1085 0.1513 0.1133 0.0698 0.1710 0.1480 0.1453 0.1093 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