Gaussian 09 GINC-KIMIK2098 CBGUSER 000151531 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 344.23899999999975 0 1 AuxInfo=1/0/N:18,19,12,13,26,27,21,23,25,20,22,10,9,24,8,15,14,17,16,11,5,6,4,7,1,2,3/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1,27.1/rA:51OO1O1NNN2NCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s1;s4s8;s5s8;s5;s4;s4;s11;s11;s6s14;s6s15;s12;s13;s14;s15;s16;s17;s7s22;s20s24;s21;s23s26;s8;s9;s9;s10;s10;s5;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s1;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12703.inp" -scrdir="/scratch/" chk=000151531.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000151531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 8 44 7 7 9 12 13 10 11 33 16 17 24 9 10 28 29 30 31 32 14 15 18 34 35 19 36 37 16 20 17 21 22 23 38 39 40 41 42 43 25 45 26 46 24 47 27 48 25 49 27 50 51 1.4287 0.9724 1.2548 1.2549 1.4564 1.4645 1.4646 1.4242 1.4214 1.0112 1.3471 1.347 1.42 1.533 1.5311 1.0937 1.0957 1.0992 1.0966 1.0933 1.3985 1.3985 1.5193 1.0928 1.0972 1.5193 1.0948 1.0972 1.4052 1.4058 1.4051 1.4058 1.3924 1.3924 1.0942 1.0956 1.0961 1.0945 1.0957 1.096 1.3917 1.0854 1.3917 1.0687 1.397 1.0894 1.397 1.0885 1.389 1.0867 1.389 1.0862 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 9 9 12 10 10 11 16 2 2 3 1 1 1 9 9 10 4 4 4 8 8 29 5 5 5 8 8 31 5 5 14 4 4 4 18 18 34 4 4 4 19 19 36 11 11 16 11 11 17 6 6 14 6 6 15 12 12 12 38 38 39 13 13 13 41 41 42 14 14 25 15 15 26 16 16 24 17 17 27 7 7 22 20 20 24 21 21 27 23 23 26 1 4 4 4 5 5 5 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 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 44 12 13 13 11 33 33 17 3 24 24 9 10 28 10 28 28 8 29 30 29 30 30 8 31 32 31 32 32 14 15 15 18 34 35 34 35 35 19 36 37 36 37 37 16 20 20 17 21 21 14 22 22 15 23 23 38 39 40 39 40 40 41 42 43 42 43 43 25 45 45 26 46 46 24 47 47 27 48 48 22 25 25 24 49 49 27 50 50 26 51 51 107.6977 110.6886 110.6791 110.2171 122.5266 118.3934 119.0465 120.0901 122.0261 118.9879 118.9859 109.0174 108.3053 103.3021 115.0757 111.6718 108.7655 112.1132 111.9065 110.9524 107.1558 108.7645 105.6535 111.3343 109.287 113.8104 103.7704 101.9401 115.9805 119.7115 119.7165 120.572 111.1883 111.6962 112.0686 103.8049 109.9453 107.7756 111.183 110.6004 111.9483 105.6421 109.5887 107.6273 117.7783 121.7822 120.4395 117.7744 121.7763 120.4493 121.8888 120.0608 118.0504 121.8963 120.0536 118.0501 112.5034 111.7578 109.5954 109.0154 106.4338 107.2667 112.5062 111.8048 109.521 109.0064 106.4669 107.266 120.3854 122.9513 116.6582 120.3731 130.9361 107.1156 121.6529 117.6717 120.6753 121.6484 119.7729 118.5785 119.9873 120.0431 119.9697 119.5021 118.2319 122.2657 119.5088 120.5515 119.8749 119.9703 119.9215 120.1046 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 44 44 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 11 11 11 33 33 33 10 10 33 33 17 17 16 16 2 2 3 3 1 1 1 10 10 10 28 28 28 1 1 1 9 9 9 28 28 28 5 5 15 15 5 5 14 14 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 11 11 20 20 11 11 16 16 11 11 21 21 11 11 17 17 6 6 14 14 6 6 15 15 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 7 7 22 22 21 21 50 50 1 1 1 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 16 16 17 17 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 25 25 25 25 27 27 27 27 9 10 28 8 29 30 8 29 30 18 34 35 18 34 35 19 36 37 19 36 37 8 31 32 8 31 32 14 15 14 15 14 22 15 23 22 25 22 25 4 29 30 4 29 30 4 29 30 5 31 32 5 31 32 5 31 32 16 20 16 20 17 21 17 21 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 6 22 6 22 25 45 25 45 6 23 6 23 26 46 26 46 24 47 24 47 27 48 27 48 24 49 24 49 27 50 27 50 7 25 7 25 26 51 26 51 20 49 20 49 23 51 23 51 57.598 -176.5142 -61.2748 54.2606 174.696 -67.5687 176.766 -62.7986 54.9367 -177.2309 -61.7849 59.2691 59.9948 175.4408 -63.5052 57.2228 174.2611 -65.7216 -179.9974 -62.959 57.0583 -149.472 96.4853 -34.9451 32.6553 -81.3873 147.1823 160.0081 -19.9971 -22.1326 157.8622 -0.0119 -179.9997 0.0098 -179.9968 179.9911 0.0123 -0.0464 179.9748 -175.3458 61.4994 -52.2736 62.7798 -60.375 -174.148 -61.8399 175.0052 61.2323 -61.8356 55.604 176.4565 60.4227 177.8623 -61.2852 -173.4498 -56.0101 64.8423 179.9886 -0.009 -0.0062 179.9962 -179.9905 0.0078 0.0043 -179.9974 -74.7996 48.2302 167.0017 164.9666 -72.0036 46.7679 49.9046 172.9344 -68.2941 -74.8326 48.223 166.9746 165.1431 -71.8012 46.9504 49.4578 172.5134 -68.735 0.0101 179.9981 -179.9923 -0.0043 179.9945 -0.8475 -0.003 179.155 -0.0059 -179.9995 179.9957 0.0022 179.9977 -16.2909 -0.004 163.7073 179.9945 0.0013 0.0062 -179.987 -179.9962 0.1588 -0.0025 -179.8476 0.0085 179.8175 -179.2009 0.6082 0.006 177.075 -167.1849 9.884 -179.9796 -0.0008 0.0134 179.9922 0.0046 -179.3104 179.8514 0.5364 179.9722 0.1711 -0.0066 -179.8077 -0.0063 179.3075 -177.0954 2.2184 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 18649 LenP2D= 57094. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.12D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00149 0.00361 0.00445 0.00616 0.00640 0.00814 0.00934 0.01201 0.01312 0.01396 0.01428 0.01682 0.01857 0.01932 0.01960 0.02064 0.02077 0.02088 0.02102 0.02133 0.02139 0.02152 0.02158 0.02161 0.02168 0.02190 0.02192 0.02203 0.02216 0.02220 0.02229 0.02292 0.02430 0.04172 0.04304 0.04333 0.04610 0.05375 0.05454 0.05527 0.05564 0.05599 0.05611 0.05680 0.05712 0.05911 0.06385 0.07586 0.08942 0.09078 0.09398 0.09537 0.09595 0.12589 0.12806 0.12876 0.13134 0.14380 0.15587 0.15748 0.15958 0.15972 0.15993 0.15998 0.16003 0.16003 0.16009 0.16016 0.16032 0.16057 0.16077 0.16331 0.16892 0.18671 0.19560 0.21073 0.21734 0.21981 0.22431 0.22584 0.23001 0.23340 0.23859 0.24470 0.24616 0.24754 0.24893 0.24938 0.25004 0.25009 0.25078 0.26041 0.27773 0.29511 0.30621 0.30955 0.33001 0.33260 0.33883 0.33988 0.34111 0.34137 0.34139 0.34174 0.34181 0.34257 0.34326 0.34346 0.34409 0.34427 0.34514 0.34590 0.34880 0.35000 0.35191 0.35224 0.35269 0.35324 0.36233 0.36561 0.37412 0.37658 0.38418 0.39091 0.41183 0.41593 0.41873 0.41933 0.42219 0.42356 0.43639 0.44693 0.44979 0.45485 0.45693 0.45753 0.46183 0.46635 0.46988 0.47038 0.47997 0.52866 0.53472 0.54832 0.78920 0.81433 0.84600 RFO step: Lambda=-1.06034349D-07. 1 2 3 0.00214365 0.00000154 0.00000000 0.00000089 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 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 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 2.79837 1.86954 2.44561 2.43951 2.79459 2.81837 2.81999 2.78072 2.61043 1.93617 2.59080 2.59212 2.80188 2.92728 2.91677 2.09655 2.08699 2.11977 2.09364 2.08339 2.73773 2.72916 2.91080 2.09115 2.11426 2.90944 2.08772 2.11435 2.75236 2.71698 2.76057 2.71812 2.71291 2.72094 2.08732 2.08617 2.08970 2.08816 2.08644 2.08890 2.62843 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2.15171 2.06637 2.06277 2.16161 2.05758 2.16854 2.03691 2.07757 2.16738 2.03887 2.07654 1.95320 1.92469 1.92740 1.88176 1.87720 1.89779 1.96426 1.92831 1.92136 1.88397 1.87087 1.89271 2.12849 2.10678 2.04791 2.11909 2.09171 2.07116 2.09152 2.07102 2.12065 2.11481 2.03596 2.13207 2.07997 2.06966 2.13352 2.06847 2.13329 2.08141 2.10143 2.09154 2.09009 2.09284 2.09941 2.09054 0.92532 3.06149 -1.19019 1.44487 -2.74949 -0.68681 -2.57347 -0.48464 1.57804 -2.66810 -0.57314 1.45276 1.34221 -2.84601 -0.82011 1.25731 -2.93593 -0.91353 -2.75996 -0.67002 1.35238 -2.30658 1.87794 -0.25151 0.56025 -1.53842 2.61531 2.61115 -0.54311 -0.23853 2.89039 -0.06408 3.09711 0.01455 -3.09653 3.12968 -0.00381 -0.01033 3.13936 -3.05513 1.12498 -0.88900 1.16952 -0.93356 -2.94754 -0.93836 -3.04144 1.22776 -0.80461 1.31743 -2.90666 1.30353 -2.85761 -0.79852 -2.85619 -0.73415 1.32495 -3.08077 0.03013 0.07278 -3.09950 3.03757 -0.15838 -0.11657 2.97066 -1.07692 1.01769 3.11560 3.11641 -1.07217 1.02574 1.09634 -3.09224 -0.99433 -1.11628 0.99105 3.08107 3.09005 -1.08581 1.00422 1.06548 -3.11038 -1.02036 0.02013 -3.14148 -3.09229 0.02928 -3.14044 -0.00166 -0.02957 3.10921 0.07677 -3.09594 -3.01374 0.09673 3.12788 -0.06761 -0.06793 3.01977 3.11197 -0.02928 -0.01109 3.13084 3.05655 -0.05749 -0.05620 3.11295 0.01073 -3.13719 -3.12814 0.00712 -0.00403 3.12102 -3.09234 0.03270 -3.14155 -0.00837 -0.00030 3.13288 -0.01668 -3.12803 3.09583 -0.01552 -3.14111 0.00662 0.00885 -3.12661 0.04794 -3.12374 -3.07712 0.03438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000115 0.000013 0.009158 0.002143 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.066915e-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 1 1 2 3 4 4 4 5 5 5 6 6 7 8 8 8 9 9 10 10 11 11 12 12 12 13 13 13 14 14 15 15 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 25 26 26 27 8 44 7 7 9 12 13 10 11 33 16 17 24 9 10 28 29 30 31 32 14 15 18 34 35 19 36 37 16 20 17 21 22 23 38 39 40 41 42 43 25 45 26 46 24 47 27 48 25 49 27 50 51 1.4808 0.9893 1.2942 1.2909 1.4788 1.4914 1.4923 1.4715 1.3814 1.0246 1.371 1.3717 1.4827 1.5491 1.5435 1.1094 1.1044 1.1217 1.1079 1.1025 1.4487 1.4442 1.5403 1.1066 1.1188 1.5396 1.1048 1.1189 1.4565 1.4378 1.4608 1.4384 1.4356 1.4399 1.1046 1.104 1.1058 1.105 1.1041 1.1054 1.3909 1.0959 1.3943 1.0919 1.3907 1.0924 1.3911 1.0941 1.431 1.0921 1.434 1.0953 1.0955 -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 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 8 9 9 12 10 10 11 16 2 2 3 1 1 1 9 9 10 4 4 4 8 8 29 5 5 5 8 8 31 5 5 14 4 4 4 18 18 34 4 4 4 19 19 36 11 11 16 11 11 17 6 6 14 6 6 15 12 12 12 38 38 39 13 13 13 41 41 42 14 14 25 15 15 26 16 16 24 17 17 27 7 7 22 20 20 24 21 21 27 23 23 26 1 4 4 4 5 5 5 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 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 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 44 12 13 13 11 33 33 17 3 24 24 9 10 28 10 28 28 8 29 30 29 30 30 8 31 32 31 32 32 14 15 15 18 34 35 34 35 35 19 36 37 36 37 37 16 20 20 17 21 21 14 22 22 15 23 23 38 39 40 39 40 40 41 42 43 42 43 43 25 45 45 26 46 46 24 47 47 27 48 48 22 25 25 24 49 49 27 50 50 26 51 51 109.807 112.7837 113.5644 112.6621 129.1764 110.8278 118.2195 116.949 123.8284 117.6109 118.5606 110.4663 105.5421 109.8481 112.9472 109.7567 108.1659 111.5207 109.5252 112.1283 108.1417 108.6928 106.6391 109.0579 111.1984 111.2801 109.0156 106.948 109.2239 118.8603 123.3579 117.7782 112.9587 108.0139 110.9898 108.5218 109.8512 106.2337 113.4898 107.1719 111.0463 108.4852 109.8913 106.4435 118.2984 123.2808 118.398 118.1902 123.8458 117.8929 124.2489 116.7076 119.0341 124.181 116.8216 118.9747 111.907 110.2797 110.4315 107.8145 107.5594 108.7348 112.5384 110.488 110.0883 107.9401 107.1938 108.446 121.9523 120.7048 117.3427 121.4144 119.8451 118.6709 119.8353 118.6597 121.505 121.1693 116.6503 122.1607 119.1734 118.5821 122.2428 118.5134 122.233 119.2526 120.4014 119.8384 119.7535 119.9122 120.2869 119.7782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 44 44 44 12 12 12 13 13 13 9 9 9 13 13 13 9 9 9 12 12 12 11 11 11 33 33 33 10 10 33 33 17 17 16 16 2 2 3 3 1 1 1 10 10 10 28 28 28 1 1 1 9 9 9 28 28 28 5 5 15 15 5 5 14 14 4 4 4 34 34 34 35 35 35 4 4 4 36 36 36 37 37 37 11 11 20 20 11 11 16 16 11 11 21 21 11 11 17 17 6 6 14 14 6 6 15 15 14 14 45 45 15 15 46 46 16 16 47 47 17 17 48 48 7 7 22 22 21 21 50 1 1 1 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 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 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 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 11 11 11 11 16 16 17 17 24 24 24 24 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 16 16 16 16 20 20 20 20 17 17 17 17 21 21 21 21 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 25 25 25 25 27 27 27 9 10 28 8 29 30 8 29 30 18 34 35 18 34 35 19 36 37 19 36 37 8 31 32 8 31 32 14 15 14 15 14 22 15 23 22 25 22 25 4 29 30 4 29 30 4 29 30 5 31 32 5 31 32 5 31 32 16 20 16 20 17 21 17 21 38 39 40 38 39 40 38 39 40 41 42 43 41 42 43 41 42 43 6 22 6 22 25 45 25 45 6 23 6 23 26 46 26 46 24 47 24 47 27 48 27 48 24 49 24 49 27 50 27 50 7 25 7 25 26 51 26 51 20 49 20 49 23 51 23 53.0084 175.4027 -68.2103 82.8024 -157.5305 -39.3554 -147.4716 -27.8046 90.3706 -152.9605 -32.9252 83.1544 76.8539 -163.1108 -47.0312 72.0866 -168.1686 -52.2967 -158.1263 -38.3815 77.4904 -132.1553 107.5982 -14.4111 32.1291 -88.1174 149.8733 149.5402 -31.171 -13.7627 165.5261 -3.6748 177.4546 0.8302 -177.4182 179.3209 -0.2093 -0.595 179.8748 -175.0621 64.456 -50.9456 66.995 -53.4869 -168.8885 -53.7891 -174.2711 70.3273 -46.1135 75.4676 -166.5565 74.6748 -163.7442 -45.7683 -163.6399 -42.0588 75.9171 -176.5175 1.7147 4.1538 -177.6139 174.0353 -9.1004 -6.6686 170.1957 -61.6762 58.3325 178.5346 178.5802 -61.4111 58.791 62.8328 -177.1585 -56.9564 -63.9387 56.7969 176.5528 177.0671 -62.1973 57.5586 61.0674 -178.197 -58.4411 1.1668 -179.9871 -177.1532 1.6928 -179.9394 -0.1186 -1.7088 178.112 4.3984 -177.3884 -172.6551 5.5581 179.2266 -3.8494 -3.9005 173.0236 178.2923 -1.6871 -0.64 179.3806 175.11 -3.3107 -3.2336 178.3457 0.6173 -179.7521 -179.2092 0.4214 -0.2329 178.8212 -177.1921 1.8619 -179.9994 -0.4872 -0.0206 179.4916 -0.9522 -179.2166 177.3804 -0.8839 -179.969 0.3891 0.516 -179.1259 2.7512 -178.9756 -176.3037 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 344.23899999999975 AuxInfo=1/0/N:18,19,12,13,26,27,21,23,25,20,22,10,9,24,8,15,14,17,16,11,5,6,4,7,1,2,3/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1,27.1/rA:51OO1O1NNN2NCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s1;s4s8;s5s8;s5;s4;s4;s11;s11;s6s14;s6s15;s12;s13;s14;s15;s16;s17;s7s22;s20s24;s21;s23s26;s8;s9;s9;s10;s10;s5;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s1;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2311055 0.1212920 0.0949197 -14.00397 -13.98213 -9.97045 -9.96639 -9.96437 -9.94666 -9.94320 -9.94094 -9.93189 -9.92815 -9.92684 -9.92531 -9.92437 -9.92372 -9.92353 -9.92283 -9.91102 -9.90828 -9.90781 -9.90367 -9.89051 -9.88787 -1.13481 -0.97291 -0.96398 -0.89709 -0.87478 -0.86990 -0.81977 -0.78875 -0.76451 -0.73090 -0.71197 -0.71017 -0.70893 -0.68619 -0.66787 -0.66199 -0.63026 -0.60790 -0.58154 -0.57758 -0.56882 -0.56720 -0.55614 -0.52534 -0.50615 -0.50563 -0.49702 -0.48183 -0.48098 -0.47412 -0.46825 -0.45442 -0.44879 -0.43958 -0.43443 -0.42806 -0.42756 -0.42534 -0.41900 -0.40788 -0.40392 -0.39821 -0.39777 -0.38712 -0.37835 -0.36573 -0.36194 -0.35231 -0.34675 -0.34606 -0.33997 -0.33582 -0.32877 -0.32491 -0.32356 -0.31686 -0.31207 -0.30806 -0.30345 -0.29921 -0.29068 -0.25989 -0.25094 -0.24942 -0.24679 -0.24149 -0.23060 -0.22437 -0.19816 -0.18587 -0.18107 -0.12905 -0.09607 -0.04700 -0.04009 -0.00784 0.01646 0.02073 0.03863 0.06304 0.07156 0.07917 0.08441 0.09315 0.09699 0.09848 0.09976 0.10407 0.11091 0.11991 0.12428 0.12843 0.13158 0.13721 0.14019 0.14655 0.15065 0.15120 0.15764 0.15920 0.16376 0.16858 0.17150 0.17570 0.17932 0.18264 0.18529 0.18985 0.19157 0.19719 0.19941 0.20258 0.21115 0.21352 0.21617 0.22010 0.22806 0.23270 0.23664 0.23852 0.24161 0.24876 0.25362 0.26155 0.26422 0.26903 0.27729 0.28170 0.28799 0.29059 0.29881 0.30417 0.30720 0.31479 0.31824 0.31970 0.32710 0.33312 0.33817 0.34136 0.34400 0.34530 0.34986 0.35916 0.36195 0.36804 0.36988 0.37345 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0.70676 0.65278 1.00309 -0.14079 1.26850 -1.76162 0.00556 -0.33058 -1.04497 -0.33431 -0.87916 -0.39135 1.15556 0.43994 0.31053 -0.04575 0.06462 -0.60979 0.04068 -0.00704 -0.81859 0.51452 -0.34619 0.68719 0.78171 -0.20628 0.10518 -0.28959 -0.37381 -0.14577 0.09285 -0.05332 -0.35614 -0.46886 -0.37708 -0.96402 0.44310 -0.37378 0.07276 0.15305 -0.02275 -0.14249 -0.30904 -0.57057 0.75075 -0.27941 -0.21675 0.36611 -0.36429 0.18831 -0.24577 -0.48462 0.22375 0.07465 0.40809 0.59757 -0.94064 2.38631 -0.53395 -1.33706 -2.19204 0.80511 -0.76050 0.87494 -0.37404 -0.22219 0.55851 0.08086 0.28650 0.49961 -0.32070 0.40605 -0.46150 -0.10971 -0.84341 1.37213 -2.05728 -0.31902 0.64683 -0.03049 0.24877 -0.14548 0.02452 -0.04631 0.05990 -0.02594 0.06751 -0.01719 -0.01565 -0.02659 0.05359 0.02442 -0.05704 0.04202 -0.01137 0.00383 0.00685 -0.03042 0.02319 0.01242 -0.07529 0.02492 -0.01521 -0.01001 0.00316 -0.00281 -0.05044 0.00319 0.00944 0.00444 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 N 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 N 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 1 -11.4909 -0.8770 -1.7477 11.6561 -181.2323 -150.4478 -160.8623 14.0562 -3.3057 2.7089 -17.0515 13.7330 3.3185 14.0562 -3.3057 2.7089 -286.9105 68.2934 4.8843 -63.0194 64.9699 -52.8376 18.5696 -8.6154 -2.3723 -1.2182 -10627.1477 -4327.8637 -1556.1168 536.7377 -76.4153 1.4370 146.1926 23.8858 5.9262 -2425.5603 -1767.4417 -963.3764 52.2836 63.0471 21.4979 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 344.23899999999975 AuxInfo=1/0/N:18,19,12,13,26,27,21,23,25,20,22,10,9,24,8,15,14,17,16,11,5,6,4,7,1,2,3/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1,27.1/rA:51OO1O1NNN2NCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s1;s4s8;s5s8;s5;s4;s4;s11;s11;s6s14;s6s15;s12;s13;s14;s15;s16;s17;s7s22;s20s24;s21;s23s26;s8;s9;s9;s10;s10;s5;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s1;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2353523 0.1176532 0.0943904 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= 303 303 304 304 304 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 22155 NPrTT= 113214 LenC2= 18647 LenP2D= 57022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.56D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 300 300 300 300 303 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1218.88786405287 -1218.98887162192 -0.101007569045 -1216.38119994595 2.607671675971 -1219.23816864771 -2.856968701760 -1218.72974922528 0.508419422422 -1219.42589353820 -0.696144312921 -1219.46522396542 -0.039330427218 -1219.46873235018 -0.003508384753 -1219.46995799576 -0.001225645583 -1219.47031602960 -0.000358033838 -1219.47089247947 -0.000576449876 -1219.47121910517 -0.000326625699 -1219.47124681815 -0.000027712975 -1219.47125135949 -0.000004541349 -1219.47143320961 -0.000181850113 -1219.47143376767 -0.000000558066 -1219.47143348805 0.000000279625 -1219.47143394462 -0.000000456573 -1219.47143405802 -0.000000113401 -1219.47143405964 -0.000000001617 -1219.47143406161 -0.000000001966 -1219.47143406178 -0.000000000174 -1219.47143406191 -0.000000000131 -1219.47143406 23 1.215957878252e+03 -7.791366508684e+03 2.881587460473e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892477. IVT= 326476 IEndB= 326476 NGot= 2818572288 MDV= 1531910532 LenX= 1531910532 LenY= 1531808967 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.52086302e+00 -3.45029708e-01 -6.87605576e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 8 8 8 7 7 7 7 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 0.024406125 -0.003311326 -0.027532778 0.004069548 -0.049118826 -0.019717758 0.030485814 0.032185240 0.026257979 -0.000082757 0.004467560 -0.000493118 0.037801077 0.019185986 0.027081271 0.029074297 0.018493952 0.019570126 0.002552733 0.003530429 0.002461755 -0.006173179 -0.003214021 0.004412387 0.005926092 0.011192147 -0.006501293 -0.031282492 -0.036476152 -0.014227749 -0.042428716 -0.030950240 -0.033652094 -0.001409633 0.017206204 0.012852563 0.018193084 0.002865051 0.010634758 -0.012164777 -0.016681230 -0.016182790 -0.024729971 -0.015493794 -0.011316513 -0.006132049 0.011784471 0.001420744 0.012858103 -0.007949438 0.006986935 -0.010810916 0.000460191 0.008909524 0.006386647 -0.010419847 0.003161573 0.015662533 -0.015827707 0.000146067 -0.016256229 0.052766993 -0.004369396 0.035496240 -0.005252243 0.012138392 -0.006156134 0.039910201 0.014573934 -0.017786914 0.032776320 0.007021162 -0.025925541 -0.022343809 -0.020421571 -0.007919546 -0.006980093 -0.005950857 0.022701239 0.011627640 0.018085682 -0.008306032 0.008790967 0.010725699 0.005397788 0.000497167 0.003245937 -0.010950542 -0.012642988 -0.006461288 -0.008716501 0.009966644 0.000434523 0.004855838 0.006349257 0.000648657 -0.001022299 -0.006383085 -0.004428767 0.003137815 0.001835990 -0.009106902 -0.009673064 -0.010158030 -0.005403318 -0.005344482 0.005351367 0.002581022 -0.010771284 -0.010115597 -0.002877706 -0.000030194 -0.003179775 0.005635446 0.005546017 0.001795400 0.000636326 -0.005959633 0.003404566 0.000001545 0.002918730 -0.003032988 -0.005158051 0.002315810 0.005259296 -0.000733248 0.001254492 -0.004180998 0.004964701 -0.006481041 -0.013716122 -0.007293895 -0.005476846 -0.001883642 -0.002057977 0.001666127 -0.015353454 -0.005064672 0.002870128 0.000272359 0.001108137 0.005784655 -0.001475234 0.001196549 0.006041407 -0.003300424 0.001066257 -0.005859766 0.001302068 -0.002101737 0.000448200 0.006163592 0.003093827 0.052766993 0.015037144 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1219.54135638127 -1219.54137679786 -0.000020416585 -1219.54137587393 0.000000923921 -1219.54137693152 -0.000001057586 -1219.54137699855 -0.000000067029 -1219.54137699921 -0.000000000659 -1219.54137701138 -0.000000012176 -1219.54137701174 -0.000000000355 -1219.54137701183 -0.000000000089 -1219.54137701187 -0.000000000040 -1219.54137701 10 1.213658247866e+03 -7.741315804900e+03 2.858136683757e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=1302892477. IVT= 326476 IEndB= 326476 NGot= 2818572288 MDV= 1531910532 LenX= 1531910532 LenY= 1531808967 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.794428 -18.790304 -18.789911 -14.200684 -14.036382 -14.006926 -13.989239 -9.979505 -9.979183 -9.968020 -9.953650 -9.951771 -9.947218 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0.095409 0.105349 0.108811 0.114032 0.118919 0.124197 0.125344 0.129664 0.133673 0.140480 0.142630 0.146588 0.148404 0.154571 0.154916 0.162359 0.163224 0.167253 0.172394 0.176296 0.178749 0.181614 0.183753 0.188018 0.193722 0.195329 0.199479 0.201942 0.209152 0.213303 0.222910 0.225727 0.229068 0.239116 0.242286 0.246913 0.255758 0.260161 0.262851 0.269787 0.274784 0.276576 0.283179 0.289814 0.290569 0.298686 0.305613 0.309388 0.313464 0.317565 0.320292 0.325445 0.329836 0.335791 0.340781 0.344382 0.348033 0.350676 0.355969 0.360615 0.361978 0.365295 0.369953 0.375933 0.380382 0.387854 0.388844 0.392475 0.397136 0.402705 0.404890 0.410858 0.415907 0.419421 0.427475 0.437024 0.439211 0.442559 0.450746 0.460899 0.468583 0.471156 0.479481 0.482741 0.488263 0.496495 0.504926 0.510139 0.515793 0.518676 0.542514 0.547382 0.555908 0.563172 0.565132 0.583824 0.587625 0.590151 0.607814 0.609364 0.615142 0.633823 0.641693 0.647841 0.663088 0.672750 0.686973 0.692513 0.697447 0.707192 0.720459 0.722373 0.737128 0.747199 0.781777 0.783661 0.793890 0.801664 0.805860 0.817672 0.842328 0.849615 0.859096 0.879735 0.890535 0.896501 0.903584 0.914138 0.924436 0.932993 0.938301 0.939976 0.951736 0.964727 0.974889 0.982604 0.997864 1.003580 1.007821 1.019521 1.025412 1.044091 1.052112 1.068584 1.074835 1.084243 1.088422 1.091315 1.111745 1.123742 1.129051 1.142935 1.154514 1.178087 1.189448 1.191308 1.199069 1.225786 1.243478 1.247386 1.261609 1.295989 1.307273 1.339301 1.353108 1.359054 1.377945 1.383473 1.408941 1.465822 1.482262 1.503135 1.524689 1.557929 1.569488 1.688263 1.765164 22.248773 22.440737 22.466219 22.505617 22.514950 22.547709 22.562410 22.564631 22.598118 22.606307 22.622945 22.626421 22.636579 22.644262 22.680300 22.693807 22.717011 22.749763 22.772434 22.783220 31.354465 31.521558 31.531785 31.586732 41.459194 41.478989 41.568181 29.118670 29.116856 29.116820 22.046847 22.045492 22.049722 22.045164 15.955121 15.959237 15.954161 15.953142 15.957030 15.953533 15.957253 15.959139 15.952565 15.953030 15.959138 15.954192 15.952435 15.953950 15.953900 15.955526 15.955493 15.953900 15.957048 15.956704 2.495652 2.490745 2.819920 1.813161 1.854260 1.735628 1.612951 1.605866 1.695529 1.729412 1.622489 1.446135 1.640788 1.570031 1.646540 1.840378 1.592221 1.607554 1.603171 1.454780 1.681270 1.454683 1.518668 1.388122 1.784650 1.437925 1.570346 1.739255 1.573578 1.698557 1.151774 1.498931 1.434240 1.535081 1.349782 1.780583 1.476502 1.576608 1.061990 1.314986 1.075969 1.275316 1.486453 1.188666 1.210203 1.468517 1.359309 1.263565 1.218162 1.379971 1.064663 1.365330 1.219650 1.392040 1.465449 1.401644 1.594698 1.383417 1.262758 1.366539 1.192174 2.377687 2.155495 1.352704 2.351238 1.275797 1.381722 2.583260 1.913507 1.634013 1.618399 2.332591 1.695443 1.598822 1.560440 1.660487 1.597509 1.743852 1.484838 1.455783 1.597948 1.398363 1.708774 1.363728 1.474193 1.714688 1.461698 1.636142 1.332617 1.399631 1.476303 1.184207 1.273520 1.567970 1.319978 1.596632 1.324768 1.348749 1.619897 1.310459 1.486702 1.310718 1.309041 1.413364 1.443698 1.450505 1.755894 1.181145 1.748939 2.296774 1.650632 1.475867 1.622995 1.535255 1.534789 1.641522 1.226639 1.477217 1.605075 1.427575 1.387195 1.457667 1.388366 1.814221 1.486490 1.461483 1.505127 1.574426 1.774870 1.534497 1.660971 1.652435 1.445927 1.549795 1.691454 1.816146 1.789992 1.909208 1.617188 1.950288 1.828426 1.561354 1.797005 1.859983 1.825020 1.739425 1.935329 1.873971 1.866408 2.352617 1.883012 1.799355 1.867538 1.949043 2.124673 2.069712 2.145146 1.956307 1.823574 2.023115 2.379481 1.829333 2.051012 2.387527 2.071231 1.941447 2.036226 1.905508 2.039731 1.928889 2.147048 2.185588 2.321313 2.313829 1.901676 2.476793 2.203874 1.931379 2.558824 1.844447 2.054473 1.936738 2.275839 2.213313 2.036058 2.879431 2.284123 2.776656 2.584383 2.213941 2.678053 2.529600 2.548079 2.594961 2.716315 2.280239 2.161919 2.418132 2.488982 2.353315 2.287844 2.280442 2.417780 2.368729 2.421718 2.366610 2.855638 2.589119 2.487662 2.277889 2.804593 2.735933 2.943579 2.863470 2.784418 2.605910 2.825173 2.833110 2.861382 2.915293 2.695909 2.873098 2.797820 2.821657 2.944904 2.812453 2.761866 2.767861 2.810388 2.680098 2.693908 2.857716 2.716856 2.709356 2.721507 2.791635 2.787445 2.712750 2.683320 2.689755 2.766243 2.834878 2.819640 2.679369 2.993653 2.732882 2.710136 2.932714 2.901236 3.004468 2.921406 2.734272 3.106956 2.898371 3.371735 3.435030 3.044754 3.137534 3.924889 4.147038 4.722068 3.819290 4.774251 5.352427 57.413091 57.407160 57.408418 57.407350 57.412612 57.410573 57.400389 57.399060 57.410654 57.400461 57.382024 57.400190 57.387970 57.385372 57.399655 57.406342 57.401539 57.397528 57.384602 57.379327 80.066672 80.071712 80.071379 80.067038 105.851706 105.848505 105.838164 1.213658247866D+03 PT14907.700S Sat Sep 2 17:30:08 2017 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 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 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 N 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 N 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 1.13233 0.85952 0.93959 0.92392 1.24490 1.05052 1.14696 0.48465 0.28596 0.41812 1.13276 0.85883 0.99068 0.92897 1.32272 0.92399 1.03986 0.44055 0.24277 0.33332 1.13276 0.85882 0.99148 0.92858 1.10013 1.19317 0.99305 0.31960 0.38306 0.30445 1.15940 0.83092 0.82693 0.76362 0.89578 1.21637 0.89598 0.04386 0.42561 0.05738 1.15905 0.83122 0.81014 0.75409 0.94380 1.10198 1.08067 0.10349 0.35349 0.28101 1.15976 0.83023 0.88373 0.78700 1.01935 0.92529 0.97772 0.14717 0.06103 0.25566 1.15967 0.83046 0.89492 0.64710 0.99456 0.95982 0.95220 0.18237 0.15423 0.20371 1.17450 0.81394 0.74527 0.56879 0.90603 0.85726 0.76148 0.17423 0.06452 0.03651 1.17434 0.81415 0.73115 0.64837 0.91858 0.88648 0.82861 0.18631 0.16437 0.06008 1.17428 0.81416 0.73166 0.65312 0.76082 0.90642 0.98066 0.05030 0.10932 0.19928 1.17439 0.81380 0.76259 0.34018 0.87597 0.88980 0.79767 -0.03458 -0.02154 0.10084 1.17436 0.81425 0.73435 0.61761 0.79044 0.89875 0.93059 0.03574 0.15916 0.16399 1.17436 0.81424 0.73408 0.61660 0.89255 0.91321 0.81490 0.09712 0.16748 0.09861 1.17427 0.81379 0.74410 0.48721 0.89774 0.87740 0.85189 -0.08532 -0.07117 0.05167 1.17428 0.81381 0.74656 0.45509 0.89322 0.87332 0.85763 -0.03958 -0.04957 0.04950 1.17437 0.81375 0.76289 0.41677 0.90417 0.85176 0.82816 -0.01615 0.14572 0.17975 1.17439 0.81377 0.76625 0.41283 0.85463 0.88148 0.83854 0.17031 0.04719 0.13967 1.17425 0.81435 0.72698 0.67802 0.89686 0.89865 0.91056 0.18321 0.18228 0.20427 1.17424 0.81432 0.72522 0.69197 0.88401 0.90555 0.92006 0.15000 0.18496 0.21565 1.17435 0.81400 0.74721 0.56986 0.91506 0.87221 0.83375 0.13443 0.07061 0.19916 1.17436 0.81399 0.75190 0.54932 0.88014 0.88565 0.85505 0.18089 0.02277 0.19609 1.17438 0.81388 0.75677 0.59733 0.92177 0.86153 0.82641 0.22775 0.13029 0.17650 1.17440 0.81398 0.75618 0.54836 0.90428 0.86589 0.83787 0.10786 0.09825 0.21158 1.17440 0.81394 0.76691 0.38520 0.79300 0.89031 0.89096 -0.05756 -0.08621 0.02293 1.17434 0.81402 0.74834 0.58130 0.88928 0.90622 0.82931 0.13704 0.18939 0.18259 1.17439 0.81411 0.75083 0.55722 0.88497 0.89012 0.83418 0.15201 0.11427 0.12198 1.17442 0.81412 0.75574 0.54964 0.87576 0.89392 0.83328 0.02521 0.16243 0.14585 0.51723 0.27737 0.51393 0.25424 0.51158 0.29809 0.51447 0.25994 0.50622 0.22226 0.48764 0.16756 0.51887 0.28234 0.51244 0.28954 0.51770 0.27556 0.51277 0.29528 0.51192 0.27369 0.50911 0.26836 0.50911 0.27951 0.51286 0.26867 0.50840 0.26394 0.50864 0.27395 0.48472 0.16308 0.51811 0.26693 0.52096 0.22426 0.50335 0.17914 0.51202 0.21934 0.50737 0.20932 0.51601 0.25468 0.51535 0.25113 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N N N N 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 -0.486464 -0.214456 -0.205103 -0.115855 -0.418946 -0.046940 0.020952 -0.102514 -0.412438 -0.380024 0.300875 -0.319239 -0.323156 0.258423 0.225736 -0.061189 -0.099055 -0.669429 -0.665981 -0.330648 -0.310157 -0.486621 -0.318656 0.406131 -0.451841 -0.294092 -0.230355 0.205395 0.231832 0.190332 0.225596 0.271512 0.344798 0.198795 0.198014 0.206743 0.191946 0.214395 0.222529 0.211378 0.218475 0.227659 0.217415 0.352197 0.214961 0.254788 0.317508 0.268637 0.283312 0.229309 0.233516 0.00000 -4.47229928e+00 -2.53626099e-01 -3.81662731e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -11.3674 -0.6447 -0.9701 11.4270 -184.1218 -151.9721 -158.1484 20.5040 1.1882 4.7055 -19.3743 12.7753 6.5990 20.5040 1.1882 4.7055 -264.3770 112.2968 21.6105 -77.2466 93.8098 -11.6403 13.0193 11.9585 8.6466 -12.4284 -10824.4761 -4014.2203 -1846.2111 833.0140 317.7053 180.7844 -151.2863 272.9264 -309.3520 -2485.5709 -1872.6924 -905.7139 -152.2516 202.4159 63.5872 0 -1219.541377 4.263E-9 1.86E-5 -14.4043458,9.4981279,4.9062179,15.2442079,0.8834042,3.4984027 C01 [X(C20H24N4O3)] -4.4722993 -0.2536261 -0.3816627 @ 0.000009205 0.000009118 0.000014180 0.000005653 -0.000000226 -0.000005488 0.000008970 0.000004106 -0.000001014 0.000063913 -0.000073616 -0.000060782 0.000000552 -0.000020348 -0.000001823 -0.000010756 -0.000001891 -0.000006529 -0.000010526 -0.000016067 0.000022558 0.000025554 0.000030907 -0.000021029 -0.000046729 0.000071081 0.000088968 -0.000037938 -0.000027901 -0.000023096 0.000017966 -0.000002925 0.000029418 0.000022261 0.000025217 0.000003557 -0.000032016 0.000029274 -0.000040320 -0.000023593 -0.000004877 -0.000022709 -0.000017679 0.000010494 -0.000025017 0.000012921 0.000005038 0.000019020 0.000018945 0.000006017 0.000022856 -0.000025921 0.000004855 -0.000004364 0.000014435 -0.000006668 -0.000002217 -0.000011514 0.000021381 0.000020214 0.000009689 -0.000002989 0.000013907 0.000003828 0.000003579 0.000001922 -0.000007783 -0.000007002 -0.000003156 -0.000009962 0.000003452 -0.000009295 0.000015829 -0.000010321 0.000004458 0.000006556 0.000009903 0.000011895 -0.000000217 -0.000002149 -0.000002318 -0.000015534 -0.000007514 0.000018667 0.000010724 -0.000014920 -0.000002358 0.000000819 -0.000009302 -0.000022314 -0.000015191 0.000004166 0.000008885 0.000017254 0.000021336 0.000003420 -0.000003352 -0.000019731 0.000011576 -0.000002818 -0.000005881 -0.000002985 -0.000004575 0.000000665 -0.000004898 0.000009585 0.000002882 -0.000009454 0.000001423 -0.000003492 0.000000904 -0.000012772 -0.000002378 0.000004745 0.000007547 0.000000555 -0.000008939 0.000005701 -0.000001282 -0.000002037 0.000006593 0.000001534 0.000008788 -0.000007734 0.000002092 -0.000003529 -0.000005567 -0.000002707 -0.000001436 -0.000003935 -0.000018063 -0.000011318 0.000006312 0.000001126 -0.000015113 0.000003185 -0.000009411 0.000003413 -0.000001646 -0.000000540 0.000001694 0.000005245 0.000002244 -0.000000608 -0.000001849 0.000004024 -0.000002365 -0.000000373 -0.000001463 -0.000000226 -0.000000684 -0.000001382 0.000001690 344.23899999999975 AuxInfo=1/0/N:18,19,12,13,26,27,21,23,25,20,22,10,9,24,8,15,14,17,16,11,5,6,4,7,1,2,3/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1,27.1/rA:51OO1O1NNN2NCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s1;s4s8;s5s8;s5;s4;s4;s11;s11;s6s14;s6s15;s12;s13;s14;s15;s16;s17;s7s22;s20s24;s21;s23s26;s8;s9;s9;s10;s10;s5;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s1;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2098 CBGUSER 000151531 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C20H24N4O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 344.23899999999975 0 1 AuxInfo=1/0/N:18,19,12,13,26,27,21,23,25,20,22,10,9,24,8,15,14,17,16,11,5,6,4,7,1,2,3/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1,27.1/rA:51OO1O1NNN2NCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s1;s4s8;s5s8;s5;s4;s4;s11;s11;s6s14;s6s15;s12;s13;s14;s15;s16;s17;s7s22;s20s24;s21;s23s26;s8;s9;s9;s10;s10;s5;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s1;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14526.inp" -scrdir="/scratch/" chk=000151531-Freq.chk nprocshared=8 mem=21GB #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 000151531 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 16 16 16 14 14 14 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000196 0.000053 0.054157 0.012080 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.643858e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2449.9794396374 318 744 318 98 98 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C20H24N4O3 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 0 344.23899999999975 AuxInfo=1/0/N:18,19,12,13,26,27,21,23,25,20,22,10,9,24,8,15,14,17,16,11,5,6,4,7,1,2,3/E:(1,2)(3,4)(26,27)/CRV:5.3,6.3,7.3,8.3,9.3,10.3,11.3,14.3,16.3,17.3,18.3,19.3,20.3,22.2,26.1,27.1/rA:51OO1O1NNN2NCCCC3CCC3C3C3C3CCC3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s2s3;s1;s4s8;s5s8;s5;s4;s4;s11;s11;s6s14;s6s15;s12;s13;s14;s15;s16;s17;s7s22;s20s24;s21;s23s26;s8;s9;s9;s10;s10;s5;s12;s12;s13;s13;s18;s18;s18;s19;s19;s19;s1;s20;s21;s22;s23;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2353523 0.1176532 0.0943904 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= 22155 NPrTT= 113214 LenC2= 18647 LenP2D= 57022. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 318 RedAO= T EigKep= 3.56D-04 NBF= 318 NBsUse= 318 1.00D-06 EigRej= -1.00D+00 NBFU= 318 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= 299 300 300 300 302 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1218.97345020514 -1219.06489061223 -0.091440407087 -1216.43714370628 2.627746905951 -1219.26866618323 -2.831522476947 -1219.05368855461 0.214977628616 -1219.45664724480 -0.402958690187 -1219.51007674738 -0.053429502580 -1219.52991003078 -0.019833283405 -1219.53904065429 -0.009130623502 -1219.54101388404 -0.001973229757 -1219.54109792955 -0.000084045509 -1219.54112123211 -0.000023302559 -1219.54113099360 -0.000009761493 -1219.54114100021 -0.000010006602 -1219.54114742927 -0.000006429068 -1219.54136165522 -0.000214225946 -1219.54136107059 0.000000584630 -1219.54136144106 -0.000000370466 -1219.54136159710 -0.000000156039 -1219.54136233746 -0.000000740367 -1219.54136239412 -0.000000056655 -1219.54136239654 -0.000000002420 -1219.54136239683 -0.000000000291 -1219.54136239683 0.000000000001 -1219.54136240 24 1.213658437366e+03 -7.741316107207e+03 2.858136867807e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1302893005. IVT= 327004 IEndB= 327004 NGot= 2818572288 MDV= 1531910004 LenX= 1531910004 LenY= 1531808439 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571456 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1302581011. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 50721 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 1.43D+03 2.11D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 6.48D+02 7.29D+00. 153 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 2.94D+00 1.15D-01. 153 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 2.10D-03 7.20D-03. 99 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 2.94D-07 3.74D-05. 17 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 3.06D-11 6.22D-07. 2 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 5.17D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 730 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 293.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.761 -69.724 339.175 45.736 30.813 182.367 696.229 -166.837 813.091 156.829 147.610 371.825 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6330.800S Sat Sep 2 17:43:29 2017 -18.79443 -18.79030 -18.78991 -14.20068 -14.03637 -14.00690 -13.98924 -9.97951 -9.97919 -9.96801 -9.95365 -9.95177 -9.94722 -9.94253 -9.93713 -9.93532 -9.93163 -9.93121 -9.93093 -9.92729 -9.92631 -9.91864 -9.91656 -9.91609 -9.90856 -9.89707 -9.88944 -1.09875 -0.96151 -0.94317 -0.88553 -0.86308 -0.85330 -0.80243 -0.77425 -0.75071 -0.72009 -0.70545 -0.69989 -0.69903 -0.67887 -0.66234 -0.64732 -0.62566 -0.59937 -0.57603 -0.57250 -0.56167 -0.55752 -0.54891 -0.52389 -0.50762 -0.49942 -0.49208 -0.47328 -0.46740 -0.45833 -0.45580 -0.44674 -0.44477 -0.43566 -0.43062 -0.42280 -0.41583 -0.41481 -0.40864 -0.40189 -0.39494 -0.38961 -0.38721 -0.38433 -0.37272 -0.36597 -0.36389 -0.35577 -0.34701 -0.33907 -0.33843 -0.33565 -0.32926 -0.32674 -0.32146 -0.31643 -0.31431 -0.30924 -0.30838 -0.30017 -0.29395 -0.25916 -0.25481 -0.24744 -0.24733 -0.23836 -0.23325 -0.22827 -0.20714 -0.18253 -0.18022 -0.13138 -0.09653 -0.05320 -0.04340 -0.01307 0.00317 0.01209 0.05346 0.05875 0.06438 0.07618 0.07686 0.07783 0.08340 0.08542 0.08953 0.09541 0.10535 0.10882 0.11403 0.11896 0.12420 0.12534 0.12966 0.13367 0.14049 0.14264 0.14661 0.14842 0.15458 0.15492 0.16236 0.16323 0.16725 0.17240 0.17630 0.17875 0.18162 0.18375 0.18803 0.19372 0.19533 0.19948 0.20195 0.20916 0.21331 0.22291 0.22574 0.22906 0.23912 0.24228 0.24692 0.25573 0.26019 0.26284 0.26981 0.27479 0.27657 0.28319 0.28984 0.29058 0.29870 0.30563 0.30939 0.31348 0.31758 0.32029 0.32546 0.32986 0.33580 0.34077 0.34440 0.34805 0.35068 0.35595 0.36062 0.36196 0.36529 0.36995 0.37593 0.38036 0.38785 0.38884 0.39248 0.39712 0.40270 0.40490 0.41087 0.41593 0.41942 0.42749 0.43705 0.43922 0.44256 0.45076 0.46090 0.46860 0.47115 0.47948 0.48273 0.48824 0.49651 0.50493 0.51016 0.51579 0.51868 0.54252 0.54737 0.55586 0.56318 0.56514 0.58381 0.58760 0.59018 0.60782 0.60936 0.61515 0.63382 0.64171 0.64785 0.66308 0.67279 0.68697 0.69254 0.69747 0.70722 0.72046 0.72238 0.73715 0.74720 0.78176 0.78361 0.79389 0.80166 0.80588 0.81767 0.84234 0.84963 0.85910 0.87974 0.89054 0.89651 0.90359 0.91413 0.92444 0.93300 0.93831 0.93998 0.95174 0.96473 0.97489 0.98260 0.99787 1.00358 1.00783 1.01952 1.02541 1.04410 1.05213 1.06859 1.07483 1.08425 1.08843 1.09132 1.11177 1.12374 1.12904 1.14296 1.15451 1.17809 1.18945 1.19131 1.19907 1.22580 1.24349 1.24738 1.26160 1.29600 1.30727 1.33932 1.35311 1.35905 1.37796 1.38349 1.40896 1.46583 1.48226 1.50315 1.52467 1.55794 1.56947 1.68825 1.76515 22.24877 22.44074 22.46622 22.50562 22.51495 22.54771 22.56241 22.56463 22.59812 22.60631 22.62294 22.62642 22.63658 22.64427 22.68030 22.69381 22.71701 22.74976 22.77243 22.78322 31.35447 31.52158 31.53180 31.58673 41.45920 41.47899 41.56818 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 O O O N N N N 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 -0.486398 -0.214469 -0.205108 -0.115940 -0.418890 -0.046893 0.020910 -0.102795 -0.412357 -0.379790 0.300866 -0.319061 -0.323208 0.258268 0.225797 -0.061055 -0.099246 -0.669411 -0.665834 -0.330536 -0.310146 -0.486778 -0.318588 0.406309 -0.451808 -0.294164 -0.230405 0.205408 0.231813 0.190325 0.225575 0.271455 0.344772 0.198740 0.198019 0.206722 0.191984 0.214381 0.222511 0.211368 0.218429 0.227618 0.217388 0.352193 0.214942 0.254745 0.317532 0.268627 0.283302 0.229349 0.233533 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 N N N N C C C C C C C C C C C C C C C C C C C C -0.134205 -0.214469 -0.205108 -0.115940 -0.074118 -0.046893 0.020910 0.102613 0.009780 0.117240 0.300866 0.077698 0.075497 0.258268 0.225797 -0.061055 -0.099246 -0.021151 -0.002399 -0.115594 -0.055401 -0.169246 -0.049961 0.406309 -0.168506 -0.064815 0.003128 0.00000 -4.42145424e+00 -5.78925113e-01 -5.73216110e-01 3.59760985e+02 -6.97235620e+01 3.39174655e+02 4.57355015e+01 3.08125561e+01 1.82367134e+02 -5.9199 -0.0001 0.0002 0.0003 2.5116 3.9826 15.1712 20.1022 27.1320 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.1306 20.0621 27.0563 42.4905 50.9997 62.3728 65.1709 72.9700 93.1613 96.2262 126.7774 145.7590 162.1290 170.7712 185.1002 214.0234 222.2989 237.2264 259.9755 262.9767 277.8358 292.6920 298.3877 307.1333 316.0234 338.0062 351.7247 367.3822 415.9726 425.9906 431.5394 455.8997 467.3290 476.8045 493.6918 508.9685 520.4126 531.9734 581.4585 588.1459 613.6963 623.5076 644.8749 675.4714 681.0199 699.6784 709.7028 741.8861 750.7018 766.0916 770.2418 785.8692 796.3579 796.9964 820.4420 834.7285 850.7455 873.0966 895.1852 901.9292 913.9145 947.1686 948.1878 962.7635 967.8110 974.3527 993.6421 995.3889 1024.3664 1042.5183 1056.9214 1067.5671 1071.5352 1073.8847 1084.2435 1087.1282 1111.3563 1116.0069 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