Gaussian 09 GINC-KIMIK2023 CBGUSER 000060848 EM64L-G09RevD.01 4-Jun-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 354.2569999999997 0 1 AuxInfo=1/0/N:27,28,24,23,19,26,21,22,8,9,10,11,20,16,17,25,18,15,14,12,13,7,6,5,3,4,1,2/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1/rA:53O1ONNNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3s6;s1s4;s5s13;s7s12;s14;s16;s5s17;s15;s17;s18;s6;s19s22;s7;s2s20;s21s25;s24;s2;s8;s8;s9;s9;s10;s10;s11;s11;s16;s5;s19;s7;s20;s21;s22;s23;s24;s24;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5520.inp" -scrdir="/scratch/" chk=000060848.chk nprocshared=4 mem=7GB #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 000060848 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 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R56 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 25 26 27 27 27 28 28 28 13 25 28 8 9 12 10 11 13 14 18 38 12 22 15 24 40 10 29 30 11 31 32 33 34 35 36 15 14 16 19 17 37 18 20 21 23 39 25 41 26 42 23 43 44 27 45 46 26 47 48 49 50 51 52 53 1.2322 1.3631 1.4261 1.4724 1.47 1.3998 1.4608 1.4658 1.4052 1.3661 1.3767 1.0109 1.3743 1.3519 1.4076 1.4317 1.0133 1.5279 1.0972 1.097 1.5273 1.0926 1.0983 1.0967 1.0943 1.0918 1.0968 1.4084 1.4584 1.3723 1.3905 1.423 1.0818 1.3965 1.4091 1.3993 1.3905 1.0851 1.3996 1.0867 1.3977 1.0849 1.3856 1.0848 1.084 1.5192 1.0961 1.0957 1.3933 1.0855 1.0952 1.0953 1.0944 1.0954 1.0952 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 25 8 8 9 10 10 11 14 14 18 12 15 15 24 3 3 3 10 10 29 3 3 3 11 11 31 4 4 4 8 8 33 4 4 4 9 9 35 3 3 6 1 1 4 5 5 13 7 7 12 14 14 17 16 16 18 5 5 17 15 15 23 17 17 25 18 18 26 6 6 23 19 19 22 7 7 7 27 27 45 2 2 20 21 21 25 24 24 24 48 48 49 2 2 2 51 51 52 2 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 28 9 12 12 11 13 13 18 38 38 22 24 40 40 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 6 15 15 4 14 14 13 16 16 12 19 19 17 37 37 18 20 20 17 21 21 23 39 39 25 41 41 26 42 42 23 43 43 22 44 44 27 45 46 45 46 46 20 26 26 25 47 47 48 49 50 49 50 50 51 52 53 52 53 53 116.9996 116.1282 117.625 119.517 113.6128 120.2616 126.0392 109.9751 125.2425 124.7823 118.1025 122.992 117.659 119.3265 110.5367 109.1765 110.8198 109.9742 108.3352 107.9568 110.2639 114.4852 107.8911 109.1788 109.0345 105.7788 110.5132 107.2212 111.2292 110.4473 109.8316 107.5262 110.5353 111.92 107.1504 109.5185 110.3793 107.2622 119.3918 119.9771 120.6312 122.4931 120.2172 117.2896 123.5128 108.3151 128.1721 120.6032 119.8091 119.5878 107.5273 125.814 126.6587 107.0704 134.161 118.7686 107.1121 130.2294 122.6585 119.7306 122.6114 117.6576 119.1929 120.4428 120.3643 117.5534 121.3956 121.051 124.0347 115.1702 120.7952 117.9133 121.0436 121.0431 111.183 110.325 110.9288 109.0691 107.0415 108.1822 119.515 119.6977 120.7873 121.0393 115.3591 123.6016 111.0012 110.9095 110.5061 107.7517 108.299 108.2638 111.6107 111.6183 107.1286 112.3645 106.8699 106.8717 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 28 28 25 25 25 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 18 18 38 38 14 14 38 38 22 22 12 12 24 24 40 40 15 15 15 40 40 40 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 6 6 1 1 4 4 5 5 13 13 7 7 12 12 14 14 37 37 16 16 20 20 16 16 18 18 5 5 17 17 15 15 39 39 17 17 41 41 18 18 42 42 6 6 43 43 7 7 7 45 45 45 46 46 46 2 2 20 20 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 28 28 28 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 12 12 22 22 15 15 15 15 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 23 23 23 23 27 27 27 27 27 27 27 27 27 26 26 26 26 20 26 51 52 53 10 29 30 10 29 30 11 31 32 11 31 32 6 15 6 15 8 33 34 8 33 34 9 35 36 9 35 36 1 14 1 14 13 16 13 16 17 21 17 21 3 15 23 43 12 19 12 19 27 45 46 27 45 46 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 7 19 7 19 5 16 5 16 17 37 17 37 23 39 23 39 18 20 18 20 5 21 5 21 25 41 25 41 26 42 26 42 22 44 22 44 2 26 2 26 25 47 25 47 19 44 19 44 48 49 50 48 49 50 48 49 50 21 47 21 47 179.9934 0.0038 63.337 -63.3342 179.9982 50.9749 -70.1223 171.0969 -157.8533 81.0494 -37.7313 -51.165 -174.7336 67.815 158.2371 34.6685 -82.7828 -29.9914 150.0073 120.1752 -59.8261 57.0349 -63.3943 179.3067 -126.1453 113.4255 -3.8735 -57.3828 -179.7484 62.933 126.0144 3.6488 -113.6697 0.0002 179.8802 176.3961 -3.7239 179.9897 -0.0068 -0.0663 179.9373 0.0205 -179.9887 -179.9238 0.067 179.9949 -0.0038 0.0029 -179.9818 160.0068 -19.9935 -18.2524 161.7473 178.5846 -60.2713 59.5912 -3.1839 117.9602 -122.1773 -51.4704 67.0099 -174.5581 69.1521 -172.3676 -53.9356 -173.0712 -54.591 63.8411 51.9445 175.7056 -66.4194 178.5413 -57.6976 60.1774 -66.3363 57.4249 175.2999 0.0137 -179.986 -179.9877 0.0127 -90.1149 89.8808 90.0023 -90.0021 -0.0095 -179.9406 179.9943 0.0632 179.98 -0.2507 -0.0203 179.749 0.0219 -179.9926 179.9522 -0.0623 -0.0257 179.9826 179.9862 -0.0055 -179.9826 0.0221 0.0017 -179.9936 -179.983 0.0016 0.0066 179.9912 0.019 179.9428 -179.7616 0.1622 -179.9887 0.0009 0.0066 179.9962 -0.0039 179.9954 -179.9885 0.0108 -0.0105 -179.9343 179.9734 0.0496 -59.7095 60.0445 -179.8846 178.4131 -61.833 58.238 61.5874 -178.6586 -58.5877 179.9899 -0.0094 0.0003 -179.9989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 302 318 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= 23871 NPrTT= 121941 LenC2= 18393 LenP2D= 55592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 3.90D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 17 out of a maximum of 302 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00513 0.00632 0.00738 0.00811 0.01081 0.01249 0.01347 0.01390 0.01527 0.01760 0.01842 0.01897 0.01940 0.01951 0.01999 0.02012 0.02029 0.02058 0.02090 0.02108 0.02115 0.02138 0.02144 0.02157 0.02165 0.02188 0.02201 0.02218 0.02257 0.02269 0.02289 0.02331 0.02870 0.03003 0.03353 0.04184 0.04531 0.04668 0.04776 0.04865 0.05463 0.05600 0.05670 0.05698 0.05719 0.06180 0.06358 0.07969 0.08751 0.08911 0.09010 0.09090 0.09147 0.09244 0.09836 0.09929 0.10693 0.12612 0.12705 0.14384 0.15089 0.15167 0.15645 0.15848 0.15988 0.15996 0.15999 0.16000 0.16000 0.16002 0.16004 0.16018 0.16047 0.16101 0.16108 0.16861 0.18564 0.21632 0.21856 0.22072 0.22383 0.22431 0.23130 0.23461 0.23717 0.23929 0.24095 0.24512 0.24684 0.24922 0.25085 0.25451 0.25932 0.28202 0.28477 0.29423 0.30488 0.31854 0.33209 0.33878 0.33896 0.33999 0.34017 0.34046 0.34064 0.34141 0.34189 0.34196 0.34207 0.34213 0.34230 0.34290 0.34335 0.34369 0.34423 0.34789 0.35204 0.35374 0.35406 0.35414 0.35490 0.35550 0.35739 0.35933 0.36299 0.37725 0.38895 0.39573 0.40666 0.41460 0.41918 0.42680 0.43036 0.43567 0.44083 0.44887 0.45349 0.45547 0.45719 0.45782 0.46006 0.46513 0.46910 0.47451 0.47897 0.49300 0.49690 0.50796 0.53275 0.54951 0.57921 0.87691 RFO step: Lambda=-9.45181586D-08. 1 2 3 0.00219864 0.00000222 0.00000000 0.00000113 0.00000037 0.00000037 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 R56 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 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-0.00026 -0.00005 -0.00004 0.00000 0.00000 2.42657 2.66787 2.76233 2.81148 2.82616 2.70925 2.79843 2.78758 2.62197 2.65008 2.63106 1.92990 2.56004 2.58607 2.63653 2.77557 1.93818 2.91209 2.09844 2.08321 2.90982 2.08560 2.10440 2.09617 2.08165 2.07462 2.10074 2.73017 2.81640 2.65963 2.68166 2.72804 2.05608 2.73150 2.67861 2.66503 2.67453 2.06773 2.66125 2.06703 2.66221 2.06924 2.66199 2.06932 2.06877 2.90563 2.09459 2.10562 2.70524 2.06691 2.09081 2.08779 2.08559 2.09412 2.09425 2.07930 2.05512 1.94266 2.02486 2.01675 1.97251 2.08559 2.21803 1.91763 2.10965 2.24703 2.07470 2.14317 1.99269 2.05522 1.91532 1.93871 1.89364 1.91898 1.92457 1.87213 1.90684 1.90760 1.92389 1.92277 1.91208 1.89064 1.91611 1.91028 1.88471 1.91573 1.94236 1.89410 1.92462 1.92859 1.88920 1.94463 1.89318 1.88192 2.07688 2.06062 2.14445 2.11848 2.05968 2.10492 2.00379 1.89355 2.38063 2.07979 2.15851 2.04463 1.87476 2.21376 2.19301 1.86725 2.32954 2.08638 1.87158 2.28863 2.12297 2.08458 2.10201 2.09590 2.07016 2.13311 2.07991 2.06166 2.12200 2.09952 2.13419 2.02622 2.12272 2.08053 2.10354 2.09885 1.92997 1.90336 1.93901 1.91099 1.91645 1.86269 2.01004 2.15465 2.11850 2.10670 2.07553 2.10096 1.94080 1.93544 1.92696 1.89132 1.87927 1.88819 1.94804 1.94830 1.83399 1.91033 1.91080 1.91073 -3.13217 0.01012 1.06759 -1.07659 3.13706 1.02977 -1.09586 3.13362 -2.89947 1.25808 -0.79562 -1.02546 -3.13053 1.07654 2.89987 0.79479 -1.28132 -0.35395 2.73570 1.96664 -1.22690 0.98311 -1.12071 3.10365 -2.27694 1.90242 -0.15641 -0.98844 3.13713 1.08003 2.28246 0.12484 -1.93226 -0.15317 2.97238 2.85164 -0.30599 3.05266 0.00239 0.04195 -3.00832 0.00141 -3.14075 2.99888 -0.14328 3.13438 0.04736 0.02456 -3.12759 -3.01053 0.10650 -0.32806 2.78897 3.11129 -1.06969 0.97863 0.44416 2.54637 -1.68850 -0.98204 1.11848 -3.06764 1.15535 -3.02732 -0.93025 -3.06703 -0.96652 1.13055 0.98223 3.13052 -1.08379 3.07801 -1.05688 1.01199 -1.12698 1.02131 3.09019 -0.05240 3.11216 3.03509 -0.08353 -0.32281 2.69304 2.83429 -0.43304 -0.00519 3.07698 -3.02647 0.05571 -3.06902 0.03265 0.04847 -3.13304 0.00598 3.14022 -3.07709 0.05715 -0.00454 3.13755 -3.14000 0.00209 -3.13420 0.00626 -0.00069 3.13977 3.13909 0.00047 -0.00313 3.14143 0.01702 3.13382 -3.08479 0.03200 -3.14045 0.00046 0.00223 -3.14004 0.00285 -3.13794 3.14151 0.00072 -0.05675 3.10957 3.09597 -0.02089 -1.06224 1.04347 3.13605 3.12330 -1.05417 1.03841 1.08359 -3.09388 -1.00130 3.13928 -0.00313 -0.00157 3.13921 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000013 0.008782 0.002199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.943651e-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 R56 1 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 13 14 15 16 16 17 17 18 19 19 20 20 21 21 22 22 23 24 24 24 25 26 27 27 27 28 28 28 13 25 28 8 9 12 10 11 13 14 18 38 12 22 15 24 40 10 29 30 11 31 32 33 34 35 36 15 14 16 19 17 37 18 20 21 23 39 25 41 26 42 23 43 44 27 45 46 26 47 48 49 50 51 52 53 1.2841 1.4118 1.4618 1.4878 1.4956 1.4337 1.4809 1.475 1.3874 1.4023 1.3923 1.0213 1.3547 1.3685 1.3952 1.4688 1.0256 1.541 1.1105 1.1024 1.5398 1.1037 1.1136 1.1092 1.1016 1.0979 1.1117 1.4447 1.4904 1.4074 1.4191 1.4436 1.088 1.4454 1.4175 1.4103 1.4153 1.0942 1.4083 1.0938 1.4088 1.095 1.4087 1.095 1.0947 1.5376 1.1084 1.1143 1.4315 1.0938 1.1064 1.1048 1.1037 1.1081 1.1082 1.1003 -DE/DX = 0.0|-DE/DX = 0.0|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 25 8 8 9 10 10 11 14 14 18 12 15 15 24 3 3 3 10 10 29 3 3 3 11 11 31 4 4 4 8 8 33 4 4 4 9 9 35 3 3 6 1 1 4 5 5 13 7 7 12 14 14 17 16 16 18 5 5 17 15 15 23 17 17 25 18 18 26 6 6 23 19 19 22 7 7 7 27 27 45 2 2 20 21 21 25 24 24 24 48 48 49 2 2 2 51 51 52 2 3 3 3 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 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 28 9 12 12 11 13 13 18 38 38 22 24 40 40 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 6 15 15 4 14 14 13 16 16 12 19 19 17 37 37 18 20 20 17 21 21 23 39 39 25 41 41 26 42 42 23 43 43 22 44 44 27 45 46 45 46 46 20 26 26 25 47 47 48 49 50 49 50 50 51 52 53 52 53 53 117.746 111.3109 116.014 115.5544 113.014 119.5058 127.0941 109.874 120.8749 128.7404 118.8722 122.7848 114.171 117.7509 109.7409 111.0802 108.4971 109.9473 110.2732 107.262 109.253 109.2966 110.2313 110.1658 109.5568 108.3256 109.7817 109.4463 107.9867 109.7647 111.292 108.527 110.2766 110.501 108.2386 111.4214 108.4714 107.8226 118.9939 118.0663 122.8684 121.3823 118.0123 120.5997 114.8069 108.4912 136.3985 119.1653 123.6727 117.1479 107.415 126.8428 125.6485 106.9857 133.4746 119.5383 107.2326 131.1273 121.6401 119.4386 120.4415 120.0803 118.6119 122.2188 119.1692 118.1226 121.5813 120.2959 122.2789 116.0924 121.6259 119.205 120.5223 120.2574 110.5829 109.0523 111.0992 109.4885 109.8034 106.7246 115.1646 123.4531 121.3823 120.7046 118.9118 120.3836 111.2011 110.8938 110.4064 108.362 107.673 108.1864 111.6135 111.6278 105.0793 109.46 109.479 109.475 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 28 28 25 25 25 9 9 9 12 12 12 8 8 8 12 12 12 8 8 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 18 18 38 38 14 14 38 38 22 22 12 12 24 24 40 40 15 15 15 40 40 40 3 3 3 29 29 29 30 30 30 3 3 3 31 31 31 32 32 32 3 3 6 6 1 1 4 4 5 5 13 13 7 7 12 12 14 14 37 37 16 16 20 20 16 16 18 18 5 5 17 17 15 15 39 39 17 17 41 41 18 18 42 42 6 6 43 43 7 7 7 45 45 45 46 46 46 2 2 20 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 24 25 25 25 25 25 28 28 28 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 18 18 18 18 12 12 22 22 15 15 15 15 24 24 24 24 24 24 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 15 15 15 15 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 23 23 23 23 25 25 25 25 26 26 26 26 23 23 23 23 27 27 27 27 27 27 27 27 27 26 26 26 20 26 51 52 53 10 29 30 10 29 30 11 31 32 11 31 32 6 15 6 15 8 33 34 8 33 34 9 35 36 9 35 36 1 14 1 14 13 16 13 16 17 21 17 21 3 15 23 43 12 19 12 19 27 45 46 27 45 46 4 33 34 4 33 34 4 33 34 4 35 36 4 35 36 4 35 36 7 19 7 19 5 16 5 16 17 37 17 37 23 39 23 39 18 20 18 20 5 21 5 21 25 41 25 41 26 42 26 42 22 44 22 44 2 26 2 26 25 47 25 47 19 44 19 44 48 49 50 48 49 50 48 49 50 21 47 21 -179.4444 0.5931 61.1595 -61.6993 179.7287 58.9948 -62.7936 179.5413 -166.1262 72.0854 -45.5797 -58.7404 -179.3501 61.6979 166.1585 45.5488 -73.4031 -20.2534 156.7621 112.7153 -70.2692 56.3376 -64.1991 177.837 -130.2953 109.1681 -8.7959 -56.6414 179.7293 61.8726 130.5988 6.9695 -110.8873 -8.8402 170.2723 163.5003 -17.3871 174.8938 0.1653 2.4056 -172.3229 0.07 -179.9669 171.7992 -8.2378 179.5791 2.7147 1.4089 -179.1962 -172.4832 6.1092 -18.8275 159.7649 178.2656 -61.2895 56.0706 25.49 145.9349 -96.705 -56.2689 64.0748 -175.7653 66.1945 -173.4618 -53.3019 -175.7331 -55.3895 64.7704 56.2727 179.3664 -62.0987 176.3498 -60.5565 57.9784 -64.5777 58.5161 177.051 -2.9968 178.3197 173.8951 -4.7884 -18.4589 154.2827 162.3993 -24.8591 -0.332 176.2902 -173.3863 3.2359 -175.8405 1.872 2.7782 -179.5094 0.3704 179.9413 -176.3031 3.2678 -0.2711 179.7616 -179.9132 0.1195 -179.5625 0.3638 -0.0342 179.8921 179.8568 0.0296 -0.1846 179.9882 0.977 179.5555 -176.7439 1.8347 -179.9429 0.0204 0.1285 -179.9082 0.1684 -179.7852 179.998 0.0443 -3.2546 178.1629 177.3835 -1.1989 -60.8524 59.7946 179.693 178.9635 -60.3895 59.5089 62.099 -177.254 -57.3556 179.8704 -0.1766 -0.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 -0.3660 6.2486 4.7870 7.8800 -152.1480 -171.7254 -157.9289 4.2739 6.0482 2.8085 8.4528 -11.1246 2.6719 4.2739 6.0482 2.8085 151.2862 69.0108 14.5259 -34.4094 146.4945 53.7724 14.5736 -20.9479 4.8592 4.2713 -15829.7995 -3455.3236 -1353.3387 470.8054 468.1807 97.0523 16.4489 98.1201 -42.0878 -3192.5578 -3212.0369 -784.7471 0.6863 -72.5461 -53.4402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.2569999999997 AuxInfo=1/0/N:27,28,24,23,19,26,21,22,8,9,10,11,20,16,17,25,18,15,14,12,13,7,6,5,3,4,1,2/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1/rA:53O1ONNNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3s6;s1s4;s5s13;s7s12;s14;s16;s5s17;s15;s17;s18;s6;s19s22;s7;s2s20;s21s25;s24;s2;s8;s8;s9;s9;s10;s10;s11;s11;s16;s5;s19;s7;s20;s21;s22;s23;s24;s24;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3202038 0.0618848 0.0581857 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= 308 308 309 310 310 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 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= 23871 NPrTT= 121941 LenC2= 17851 LenP2D= 53864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.78D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 305 306 306 306 306 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1237.31726374847 -1237.29089845595 0.026365292516 -1237.59595197897 -0.305053523024 -1237.59153795133 0.004414027642 -1237.76021339050 -0.168675439166 -1237.78315140980 -0.022938019304 -1237.78601179020 -0.002860380395 -1237.78676096694 -0.000749176741 -1237.78679198071 -0.000031013773 -1237.78670668249 0.000085298224 -1237.78671395366 -0.000007271172 -1237.78670946417 0.000004489488 -1237.78671660382 -0.000007139645 -1237.78671694339 -0.000000339576 -1237.78671696203 -0.000000018636 -1237.78671696240 -0.000000000373 -1237.78671696250 -0.000000000098 -1237.78671696253 -0.000000000032 -1237.78671696 18 1.233558494901e+03 -7.857671898780e+03 2.899370822567e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 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. -1.43977179e-01 2.45839561e+00 1.88335683e+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 8 8 7 7 7 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 0.000289152 -0.056541063 0.003122494 0.006073613 0.006840387 -0.035278502 -0.008299895 0.001776604 0.019944092 0.018305335 -0.005792649 -0.004307709 -0.000536016 -0.000985763 0.035034100 0.015637531 -0.002159285 0.011416448 -0.000675008 -0.020402925 -0.008886236 0.004416248 0.002470798 -0.003886260 0.006100130 -0.009948594 -0.006798560 -0.002869585 -0.000206804 0.001564678 0.002856811 -0.001724672 -0.000226817 -0.007907504 -0.014603100 -0.020151916 -0.024791408 0.034652267 0.005379647 -0.007005706 0.006823847 -0.011095779 0.016390844 0.026276740 0.026053054 -0.006340520 -0.001477338 -0.027434969 0.011357977 0.008545098 -0.025849358 0.012873593 0.006683698 0.025613354 -0.014055886 0.012749793 -0.005397194 -0.002035700 -0.000480409 -0.011655450 -0.003713857 -0.002726911 0.000815751 -0.003646386 -0.017889080 -0.009811815 -0.008283069 0.004809349 -0.003812937 -0.002801672 0.009403960 0.008174347 -0.011610064 -0.008295441 0.001080373 -0.001495820 -0.003279424 0.036009822 0.004342880 0.000578495 0.002587143 0.014837766 0.010701324 -0.007240217 0.002066022 -0.006805264 -0.006738750 -0.005699503 0.002683278 -0.001713250 -0.008569589 0.004346175 0.001932841 0.007751809 -0.001178079 -0.008844762 -0.006447714 0.001209239 0.007592413 0.006101468 -0.003632890 -0.001991925 0.007690806 -0.000623893 -0.003029840 -0.005336840 0.005036266 0.008149169 -0.002139848 -0.001619956 -0.003665739 -0.000644960 -0.002549044 0.006035083 0.001417547 0.005423766 0.005223028 0.002432994 -0.003551689 0.003116994 0.001690407 0.001285387 -0.005450796 0.001654875 0.000409922 0.006966313 -0.003900309 -0.004687518 -0.005519925 -0.005881311 0.001578401 -0.003018520 -0.001598521 0.005910932 -0.008563675 -0.010442974 0.003215504 -0.000171509 0.004784859 0.003514655 -0.002296829 -0.001808642 -0.002586195 0.006314161 0.007653268 0.000513301 -0.001316584 -0.000275288 0.005411373 0.001262892 0.003174837 -0.003202894 0.008381166 -0.001486671 0.003404285 0.008958438 0.000399489 0.000696036 -0.006571978 0.056541063 0.011086493 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1237.82819023345 -1237.82823029014 -0.000040056689 -1237.82812804522 0.000102244920 -1237.82813679647 -0.000008751255 -1237.82813410385 0.000002692621 -1237.82813855229 -0.000004448435 -1237.82813877746 -0.000000225174 -1237.82813879046 -0.000000012997 -1237.82813879059 -0.000000000131 -1237.82813879079 -0.000000000198 -1237.82813879072 0.000000000065 -1237.82813879 11 1.231809199737e+03 -7.754851843642e+03 2.849212956970e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 349316 IEndB= 349316 NGot= 939524096 MDV= 939300651 LenX= 939300651 LenY= 939191310 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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-13.987210 -10.003542 -9.958899 -9.956520 -9.950230 -9.946510 -9.946296 -9.943550 -9.943147 -9.937692 -9.935766 -9.928895 -9.922535 -9.917807 -9.910222 -9.909413 -9.909104 -9.906181 -9.905005 -9.904452 -9.902005 -9.897179 -0.957869 -0.945286 -0.896515 -0.891575 -0.864094 -0.849603 -0.822874 -0.765405 -0.723197 -0.716549 -0.707598 -0.702966 -0.683651 -0.677336 -0.662112 -0.640406 -0.626570 -0.603984 -0.588894 -0.586361 -0.564209 -0.550753 -0.544483 -0.534093 -0.525451 -0.501408 -0.492953 -0.483444 -0.465584 -0.459213 -0.454101 -0.448289 -0.429461 -0.425908 -0.419904 -0.416064 -0.414592 -0.406731 -0.404413 -0.403214 -0.398009 -0.394949 -0.386106 -0.378207 -0.377118 -0.365699 -0.364257 -0.357624 -0.352830 -0.352323 -0.349853 -0.342155 -0.336002 -0.335467 -0.332196 -0.329092 -0.322052 -0.315803 -0.314599 -0.309998 -0.307455 -0.274017 -0.273337 -0.256696 -0.249847 -0.246275 -0.212789 -0.204273 -0.201111 -0.197358 -0.191609 -0.172485 -0.166815 -0.070687 -0.044680 -0.025946 -0.018328 0.000439 0.044123 0.048669 0.058390 0.067235 0.077635 0.079396 0.085079 0.088864 0.092229 0.092783 0.096370 0.101316 0.103505 0.109310 0.115872 0.127625 0.128183 0.133752 0.137483 0.140543 0.143438 0.146433 0.149064 0.149321 0.152042 0.153762 0.156392 0.164431 0.168875 0.171115 0.172314 0.174630 0.180954 0.183074 0.184736 0.191961 0.194813 0.197398 0.200141 0.204393 0.208253 0.213876 0.217293 0.222852 0.229804 0.235121 0.238845 0.246065 0.251179 0.254859 0.257339 0.267587 0.269694 0.271994 0.275622 0.278368 0.284519 0.288823 0.291469 0.295713 0.303915 0.305272 0.309054 0.313259 0.320029 0.322591 0.329960 0.332041 0.340570 0.344632 0.347975 0.352389 0.355240 0.359118 0.362975 0.364276 0.371403 0.376529 0.381132 0.386785 0.388035 0.390356 0.393914 0.399114 0.403093 0.406029 0.409747 0.414906 0.420668 0.425080 0.431078 0.433093 0.435935 0.441167 0.449515 0.457688 0.464578 0.470349 0.477121 0.485910 0.492009 0.502778 0.506702 0.512775 0.524464 0.525469 0.536840 0.544786 0.554559 0.566878 0.582923 0.588251 0.591557 0.598977 0.607976 0.619613 0.622237 0.632454 0.650972 0.652637 0.661856 0.681075 0.685759 0.700632 0.719995 0.726224 0.737186 0.740450 0.755838 0.776020 0.780048 0.787674 0.793817 0.807923 0.814865 0.822156 0.846177 0.855319 0.861212 0.866980 0.868876 0.871307 0.881835 0.908176 0.920932 0.925747 0.929578 0.943446 0.960762 0.966552 0.969996 0.987810 1.001167 1.008465 1.010383 1.012266 1.020742 1.040091 1.045739 1.047940 1.051259 1.058537 1.069623 1.076141 1.082756 1.091219 1.098732 1.107654 1.117331 1.132884 1.142988 1.154765 1.157187 1.169652 1.180004 1.190416 1.203704 1.211728 1.237266 1.251957 1.255056 1.263872 1.312659 1.336319 1.340284 1.364133 1.395554 1.445658 1.464786 1.474962 1.513807 1.522729 1.542885 1.596399 1.704367 1.798226 22.285152 22.350957 22.451474 22.508612 22.517528 22.519289 22.529588 22.530848 22.575380 22.580362 22.595573 22.612870 22.617839 22.631101 22.642107 22.663449 22.678628 22.715218 22.738338 22.746032 22.793207 31.502134 31.528867 31.534062 31.546375 31.598506 41.567898 41.570925 29.116661 29.117981 22.044402 22.046112 22.045933 22.047565 22.045704 15.956901 15.954984 15.957326 15.955339 15.955291 15.958402 15.956923 15.959520 15.953892 15.957260 15.957021 15.957500 15.955779 15.955139 15.953413 15.954995 15.955271 15.956883 15.955252 15.953954 15.953821 2.533095 2.314126 1.827409 1.816129 1.952506 1.927311 1.944217 1.604429 1.630400 1.633254 1.515443 1.599769 1.740424 1.663510 1.694021 1.725298 1.654795 1.456080 1.565958 1.554145 1.624709 1.564826 1.514966 1.479652 1.629863 1.378655 1.321254 1.376758 1.465595 1.583886 1.446063 1.377813 1.087034 1.277920 1.185704 1.233143 1.398552 1.147674 1.402127 1.380839 1.462199 1.319700 1.337843 1.219828 1.230157 1.449370 1.241749 1.325367 1.290815 1.264381 1.622584 1.776088 1.413164 1.247570 1.367170 1.220834 1.299236 1.429010 1.418423 1.467719 1.544100 2.088154 1.352078 1.376171 1.286140 1.488757 2.096075 2.100093 1.850083 1.815913 1.429310 1.713237 1.592706 1.734225 1.668581 1.587180 1.657281 1.760230 1.545573 1.868583 1.559411 1.539803 1.499355 1.109358 1.193657 1.399511 1.276046 1.348031 1.231938 1.406315 1.636584 1.315924 1.654828 1.313474 1.416160 1.489421 1.358320 1.225323 1.263969 1.250526 1.643349 1.460967 1.378673 1.545072 1.142715 1.179987 1.399357 1.308247 1.193188 1.531692 1.264739 1.546905 1.641785 1.472824 1.530749 1.704749 1.413588 1.386013 1.552181 1.554883 1.642148 1.497035 1.610428 1.124878 1.596369 1.693150 1.458561 1.703508 1.480438 2.033756 1.447768 1.445395 1.326544 1.633666 1.407138 1.498717 1.446630 1.570869 1.586522 2.050750 1.760973 1.565819 1.606356 1.689902 1.682288 1.597920 1.705475 2.051404 1.586899 1.738780 1.991329 1.792126 1.883346 1.780568 1.971935 1.907427 2.076907 1.812236 1.685858 1.978466 2.019297 1.637757 2.069860 1.926169 2.252274 2.087242 2.044939 2.596179 2.027595 2.118125 2.022049 2.476746 2.241948 1.828221 2.123018 2.275871 2.035044 1.969341 1.976405 2.366283 2.036593 2.285196 1.938512 1.945927 2.365201 2.302925 2.171790 2.633672 2.538899 2.377399 2.809849 2.114408 2.573985 2.380304 2.798540 1.930205 2.322940 2.161599 2.265831 2.326141 2.509164 2.596229 2.418318 2.204906 2.391295 2.312219 2.495857 2.348265 2.463967 2.303919 2.754853 2.397656 2.658281 2.517348 2.825659 2.656026 2.848773 2.716864 2.835305 2.786441 2.904569 2.789384 2.953640 2.860673 2.858046 2.858518 2.943951 2.874887 2.791840 2.842079 2.886753 2.849848 2.885436 2.920147 2.841260 2.754896 2.714313 2.507866 2.588556 2.630605 2.641820 2.627485 2.654181 2.807586 2.795500 2.842249 2.726471 2.773104 2.833509 2.777096 2.733108 2.730498 2.704003 2.767798 2.782089 2.855455 2.886294 2.740619 2.735127 2.705143 2.821937 2.842550 2.820460 2.907070 3.211301 2.957543 3.547056 3.830682 3.859585 3.967253 3.238175 4.354228 5.211690 5.375327 57.410716 57.407993 57.414530 57.406863 57.390948 57.408820 57.408358 57.410308 57.408000 57.411040 57.393383 57.391321 57.381354 57.389083 57.394720 57.390538 57.396178 57.398869 57.384731 57.391865 57.380907 80.072840 80.071571 80.071242 80.071523 80.069829 105.841703 105.843358 1.231809199737D+03 PT14224.600S Sun Jun 4 11:47:28 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13247 0.85922 0.97166 0.85427 1.30599 1.06007 1.03313 0.43541 0.19979 0.37376 1.13220 0.85948 0.93823 0.88132 1.08401 1.20185 1.19031 0.22987 0.35302 0.37107 1.15909 0.83114 0.80626 0.72963 0.93438 0.93907 1.22700 0.05022 0.07176 0.43409 1.15921 0.83108 0.82414 0.67288 0.96548 0.94940 1.16474 0.07960 0.04435 0.42468 1.15906 0.83110 0.82598 0.72640 1.04473 1.10647 1.00415 0.22448 0.34143 0.16910 1.15971 0.83036 0.88321 0.74203 0.95747 1.09209 0.88963 0.01251 0.29452 0.15489 1.15901 0.83128 0.80728 0.73430 1.09954 0.96000 1.08734 0.34165 0.10201 0.30815 1.17427 0.81420 0.73463 0.61476 0.93590 0.78198 0.93668 0.12541 0.06944 0.17023 1.17425 0.81416 0.73043 0.63284 0.81319 0.92439 0.92518 0.06180 0.17396 0.17614 1.17423 0.81416 0.73077 0.63690 0.80957 0.94015 0.92200 0.04633 0.16639 0.15839 1.17425 0.81413 0.73186 0.63391 0.95139 0.78383 0.92991 0.14813 0.07150 0.16344 1.17426 0.81404 0.76141 0.29200 0.84597 0.89934 0.84841 -0.00250 0.18122 0.13521 1.17441 0.81389 0.78673 0.23665 0.88427 0.88662 0.76960 0.12668 0.07013 0.19334 1.17421 0.81397 0.76065 0.29081 0.88809 0.86937 0.88258 -0.03296 0.15086 -0.05625 1.17431 0.81397 0.76485 0.27216 0.89251 0.89751 0.81950 -0.02154 0.00532 0.06360 1.17421 0.81406 0.73630 0.56787 0.88199 0.86078 0.93521 0.16914 0.18269 0.21047 1.17425 0.81390 0.75611 0.35680 0.89134 0.85152 0.91565 -0.02415 0.09876 -0.16446 1.17422 0.81392 0.75958 0.25655 0.86757 0.85366 0.92296 0.05570 0.12384 -0.04084 1.17428 0.81409 0.75049 0.50035 0.88388 0.91504 0.86046 0.09200 0.15658 0.15141 1.17425 0.81405 0.74015 0.57419 0.87048 0.84094 0.94539 0.17844 0.21244 0.22800 1.17429 0.81409 0.74290 0.53975 0.87344 0.83499 0.93991 0.10687 0.18452 0.19288 1.17433 0.81419 0.76328 0.47955 0.85616 0.90280 0.86240 0.15971 0.18702 0.19520 1.17433 0.81408 0.75194 0.51066 0.90893 0.88963 0.84721 0.16293 0.01440 0.13352 1.17423 0.81434 0.73372 0.58884 0.93963 0.79941 0.93075 0.14918 0.05738 0.14300 1.17436 0.81400 0.77560 0.25649 0.84606 0.83312 0.89843 -0.00128 0.10405 -0.05920 1.17425 0.81411 0.74597 0.52024 0.89824 0.85583 0.91277 0.16811 0.22605 0.05909 1.17419 0.81432 0.72417 0.68885 0.90622 0.92856 0.89770 0.18772 0.23819 0.16689 1.17428 0.81430 0.74843 0.67696 0.82815 0.90821 0.93120 0.12485 0.16046 0.19864 0.51593 0.24782 0.51369 0.25077 0.51581 0.23655 0.51688 0.23686 0.51804 0.26373 0.50907 0.22425 0.51535 0.22749 0.51856 0.26748 0.51595 0.20903 0.49670 0.19667 0.52040 0.23804 0.49907 0.18777 0.51532 0.22227 0.52083 0.24691 0.52257 0.23813 0.51913 0.25144 0.52010 0.25889 0.52216 0.27309 0.51970 0.23135 0.51344 0.26138 0.51454 0.26951 0.51289 0.25485 0.51707 0.26206 0.51736 0.26440 0.51684 0.23486 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 N N N 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 -0.225768 -0.241365 -0.182644 -0.115552 -0.432910 -0.016422 -0.430553 -0.357488 -0.426345 -0.398890 -0.402351 0.050636 0.057688 0.258666 0.317790 -0.532714 0.330283 0.212835 -0.298593 -0.578312 -0.403646 -0.394650 -0.207632 -0.330466 0.358369 -0.374676 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0.51278 0.52446 0.52547 0.53684 0.54479 0.55456 0.56688 0.58292 0.58825 0.59156 0.59898 0.60798 0.61961 0.62224 0.63245 0.65097 0.65264 0.66186 0.68108 0.68576 0.70063 0.72000 0.72622 0.73719 0.74045 0.75584 0.77602 0.78005 0.78767 0.79382 0.80792 0.81487 0.82216 0.84618 0.85532 0.86121 0.86698 0.86888 0.87131 0.88184 0.90818 0.92093 0.92575 0.92958 0.94345 0.96076 0.96655 0.97000 0.98781 1.00117 1.00847 1.01038 1.01227 1.02074 1.04009 1.04574 1.04794 1.05126 1.05854 1.06962 1.07614 1.08276 1.09122 1.09873 1.10765 1.11733 1.13288 1.14299 1.15477 1.15719 1.16965 1.18000 1.19042 1.20370 1.21173 1.23727 1.25196 1.25506 1.26387 1.31266 1.33632 1.34028 1.36413 1.39555 1.44566 1.46479 1.47496 1.51381 1.52273 1.54288 1.59640 1.70437 1.79823 22.28515 22.35096 22.45147 22.50861 22.51753 22.51929 22.52959 22.53085 22.57538 22.58036 22.59557 22.61287 22.61784 22.63110 22.64211 22.66345 22.67863 22.71522 22.73834 22.74603 22.79321 31.50213 31.52887 31.53406 31.54638 31.59851 41.56790 41.57092 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V -18.78322 -18.72920 -14.03745 -14.03442 -14.01565 -14.01356 -13.98721 -10.00354 -9.95890 -9.95652 -9.95023 -9.94651 -9.94630 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0.27107 0.50570 0.22955 0.51424 0.24442 0.51154 0.26614 0.51466 0.23082 0.48085 0.18203 0.51676 0.24029 0.49134 0.20223 0.51138 0.22721 0.51461 0.25014 0.51688 0.24765 0.51438 0.26477 0.51471 0.26861 0.51271 0.27585 0.51579 0.24516 0.50967 0.27495 0.50902 0.26432 0.50916 0.26380 0.51199 0.27005 0.51210 0.27113 0.51322 0.24424 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 N N N 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 -0.315913 -0.274593 -0.195610 -0.117239 -0.470245 -0.012815 -0.395725 -0.358888 -0.404025 -0.392042 -0.408942 0.039495 0.109563 0.254587 0.276282 -0.463936 0.294113 0.216492 -0.300419 -0.564158 -0.352388 -0.385681 -0.186453 -0.331053 0.328972 -0.339102 -0.710551 -0.538979 0.228314 0.236060 0.248664 0.233442 0.216837 0.264750 0.241341 0.222319 0.254510 0.337124 0.242953 0.306427 0.261412 0.235243 0.235469 0.220850 0.216676 0.211437 0.239051 0.215381 0.226665 0.227046 0.217961 0.216774 0.242543 0.00000 -1.87350890e-01 1.66543229e+00 8.53583154e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.4762 4.2331 2.1696 4.7805 -124.4284 -167.7480 -165.5292 -13.5600 -4.4345 3.1392 28.1401 -15.1794 -12.9607 -13.5600 -4.4345 3.1392 264.0168 -15.8253 -28.7356 -49.1817 60.2038 -7.4286 -29.9147 -14.2122 -8.3291 -26.5477 -16176.7105 -2901.8094 -1675.2693 109.3930 40.3090 136.6467 184.8758 82.8971 137.1828 -3561.5533 -3505.8940 -756.6377 -56.6852 -40.2220 51.0599 0 -1237.8281388 5.407E-9 2.785E-5 20.9214843,-11.2855364,-9.6359479,-10.0815245,-3.2969694,2.3338885 C01 [X(C21H25N5O2)] -0.1873509 1.6654323 0.8535832 @ -0.000009705 0.000013428 -0.000028640 0.000035018 -0.000041036 0.000035497 0.000015481 -0.000006033 -0.000040543 -0.000059039 -0.000074399 -0.000060459 0.000056663 0.000041732 0.000073870 -0.000055164 0.000003021 -0.000058199 -0.000016376 -0.000027375 -0.000019832 -0.000023871 -0.000012791 -0.000025725 -0.000033014 0.000010062 -0.000002672 0.000038032 -0.000010961 0.000038366 0.000017533 0.000092817 0.000051330 0.000005490 0.000028335 0.000052886 0.000017955 0.000036084 0.000049817 -0.000004567 -0.000036485 -0.000094213 0.000040674 -0.000008599 0.000028764 0.000017941 -0.000007836 0.000042786 0.000023963 -0.000010714 -0.000014831 -0.000032583 -0.000027702 -0.000017927 -0.000050457 -0.000016730 -0.000064204 -0.000007659 -0.000004988 -0.000001829 -0.000006662 0.000033845 -0.000021957 0.000066707 -0.000016501 0.000020412 -0.000001508 0.000053177 0.000038060 -0.000009282 0.000051028 0.000020050 0.000003784 0.000053347 -0.000039424 0.000003392 -0.000055467 0.000045819 0.000007195 -0.000020896 0.000018242 -0.000049870 0.000023645 -0.000006406 0.000001655 0.000014241 -0.000001742 0.000003657 0.000008384 -0.000002458 0.000009133 -0.000015587 -0.000005550 0.000003524 -0.000000478 0.000008095 0.000000085 -0.000006552 -0.000017548 -0.000008195 0.000007030 -0.000023394 -0.000020071 -0.000019169 0.000000126 0.000006242 -0.000016247 -0.000013041 -0.000002998 -0.000004810 0.000006940 -0.000017978 -0.000025083 -0.000021330 0.000014290 0.000010024 0.000015634 0.000004703 0.000005625 0.000000304 -0.000001621 0.000001180 0.000008308 0.000002931 -0.000008366 -0.000004140 -0.000010572 0.000014500 -0.000007885 0.000007361 0.000001765 -0.000006348 0.000000815 -0.000005548 0.000019902 0.000007542 -0.000007701 -0.000000884 0.000002015 0.000012167 -0.000012511 -0.000006617 0.000002428 -0.000002646 -0.000006543 -0.000005996 0.000005257 0.000009306 -0.000004702 0.000005507 0.000004931 -0.000004645 0.000007967 0.000007329 -0.000010003 0.000006922 -0.000000993 -0.000004469 0.000015479 354.2569999999997 AuxInfo=1/0/N:27,28,24,23,19,26,21,22,8,9,10,11,20,16,17,25,18,15,14,12,13,7,6,5,3,4,1,2/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1/rA:53O1ONNNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3s6;s1s4;s5s13;s7s12;s14;s16;s5s17;s15;s17;s18;s6;s19s22;s7;s2s20;s21s25;s24;s2;s8;s8;s9;s9;s10;s10;s11;s11;s16;s5;s19;s7;s20;s21;s22;s23;s24;s24;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000060848 EM64L-G09RevD.01 4-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H25N5O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.2569999999997 0 1 AuxInfo=1/0/N:27,28,24,23,19,26,21,22,8,9,10,11,20,16,17,25,18,15,14,12,13,7,6,5,3,4,1,2/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1/rA:53O1ONNNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3s6;s1s4;s5s13;s7s12;s14;s16;s5s17;s15;s17;s18;s6;s19s22;s7;s2s20;s21s25;s24;s2;s8;s8;s9;s9;s10;s10;s11;s11;s16;s5;s19;s7;s20;s21;s22;s23;s24;s24;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15337.inp" -scrdir="/scratch/" chk=000060848-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 000060848 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 14 14 14 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 15.9949146 15.9949146 14.0030740 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 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 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000403 0.000089 0.063574 0.023748 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.034803e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2436.0015463024 330 772 330 101 101 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 C21H25N5O2 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 0 354.2569999999997 AuxInfo=1/0/N:27,28,24,23,19,26,21,22,8,9,10,11,20,16,17,25,18,15,14,12,13,7,6,5,3,4,1,2/E:(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,23.2,27.1/rA:53O1ONNNN2NCCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3C3CCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3;s4s8;s4s9;s3s6;s1s4;s5s13;s7s12;s14;s16;s5s17;s15;s17;s18;s6;s19s22;s7;s2s20;s21s25;s24;s2;s8;s8;s9;s9;s10;s10;s11;s11;s16;s5;s19;s7;s20;s21;s22;s23;s24;s24;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3202038 0.0618848 0.0581857 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= 23871 NPrTT= 121941 LenC2= 17851 LenP2D= 53864. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 4.78D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 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= 304 304 304 304 306 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1237.39833430868 -1237.53214036888 -0.133806060201 -1237.62286607133 -0.090725702441 -1236.82769425993 0.795171811398 -1237.75925582180 -0.931561561870 -1237.81733028998 -0.058074468186 -1237.82658796536 -0.009257675377 -1237.82763760722 -0.001049641865 -1237.82778237870 -0.000144771478 -1237.82779023807 -0.000007859363 -1237.82812488324 -0.000334645176 -1237.82813436078 -0.000009477539 -1237.82812593988 0.000008420903 -1237.82813608406 -0.000010144178 -1237.82813645968 -0.000000375624 -1237.82813646576 -0.000000006080 -1237.82813646600 -0.000000000245 -1237.82813646607 -0.000000000070 -1237.82813646608 0.000000000000 -1237.82813647 19 1.231809258748e+03 -7.754852127382e+03 2.849213185865e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 349864 IEndB= 349864 NGot= 939524096 MDV= 939300103 LenX= 939300103 LenY= 939190762 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= 939523232 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= 610000000 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= 2.31D-14 1.00D-09 XBig12= 8.31D+02 1.63D+01. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 2.31D-14 1.00D-09 XBig12= 2.43D+02 2.23D+00. 159 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.26D+00 9.10D-02. 159 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 6.58D-04 2.03D-03. 106 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 9.56D-08 1.88D-05. 11 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 8.81D-12 1.47D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 2.65D-15 3.34D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 756 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 298.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 427.286 15.443 258.348 -17.830 6.295 208.927 666.041 11.680 536.444 -46.643 35.205 389.065 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8989.200S Sun Jun 4 12:25:11 2017 -18.78322 -18.72920 -14.03744 -14.03442 -14.01564 -14.01360 -13.98718 -10.00355 -9.95889 -9.95653 -9.95020 -9.94652 -9.94630 -9.94355 -9.94315 -9.93769 -9.93577 -9.92890 -9.92254 -9.91779 -9.91023 -9.90942 -9.90907 -9.90618 -9.90501 -9.90444 -9.90201 -9.89719 -0.95787 -0.94529 -0.89651 -0.89157 -0.86409 -0.84959 -0.82287 -0.76541 -0.72319 -0.71655 -0.70760 -0.70296 -0.68365 -0.67734 -0.66211 -0.64040 -0.62657 -0.60398 -0.58889 -0.58636 -0.56421 -0.55074 -0.54448 -0.53409 -0.52545 -0.50140 -0.49295 -0.48343 -0.46559 -0.45921 -0.45410 -0.44829 -0.42946 -0.42591 -0.41990 -0.41606 -0.41459 -0.40673 -0.40441 -0.40321 -0.39801 -0.39495 -0.38611 -0.37821 -0.37712 -0.36570 -0.36426 -0.35762 -0.35282 -0.35233 -0.34985 -0.34215 -0.33600 -0.33547 -0.33220 -0.32909 -0.32205 -0.31580 -0.31460 -0.31000 -0.30746 -0.27402 -0.27333 -0.25670 -0.24984 -0.24628 -0.21279 -0.20427 -0.20110 -0.19736 -0.19161 -0.17249 -0.16682 -0.07069 -0.04467 -0.02593 -0.01833 0.00043 0.04413 0.04867 0.05840 0.06723 0.07764 0.07940 0.08508 0.08887 0.09222 0.09279 0.09636 0.10132 0.10351 0.10931 0.11586 0.12762 0.12819 0.13376 0.13749 0.14055 0.14344 0.14643 0.14906 0.14932 0.15204 0.15376 0.15639 0.16444 0.16887 0.17111 0.17232 0.17463 0.18094 0.18308 0.18472 0.19197 0.19482 0.19739 0.20014 0.20440 0.20826 0.21389 0.21731 0.22286 0.22979 0.23514 0.23885 0.24609 0.25122 0.25486 0.25737 0.26759 0.26969 0.27198 0.27565 0.27841 0.28455 0.28883 0.29151 0.29571 0.30391 0.30528 0.30906 0.31325 0.32004 0.32259 0.32994 0.33203 0.34056 0.34462 0.34800 0.35239 0.35524 0.35915 0.36301 0.36428 0.37144 0.37653 0.38114 0.38679 0.38802 0.39038 0.39396 0.39910 0.40311 0.40604 0.40975 0.41490 0.42067 0.42509 0.43110 0.43310 0.43593 0.44118 0.44953 0.45770 0.46460 0.47037 0.47712 0.48592 0.49200 0.50278 0.50668 0.51279 0.52446 0.52546 0.53683 0.54479 0.55457 0.56688 0.58292 0.58824 0.59155 0.59900 0.60796 0.61958 0.62222 0.63246 0.65095 0.65266 0.66185 0.68109 0.68578 0.70060 0.72001 0.72624 0.73719 0.74045 0.75582 0.77603 0.78005 0.78768 0.79381 0.80792 0.81486 0.82216 0.84619 0.85531 0.86122 0.86700 0.86888 0.87130 0.88183 0.90818 0.92093 0.92575 0.92959 0.94344 0.96076 0.96655 0.97000 0.98783 1.00117 1.00847 1.01038 1.01228 1.02075 1.04009 1.04581 1.04794 1.05126 1.05855 1.06962 1.07613 1.08271 1.09121 1.09873 1.10764 1.11732 1.13288 1.14302 1.15476 1.15719 1.16966 1.18004 1.19045 1.20371 1.21174 1.23726 1.25196 1.25508 1.26387 1.31266 1.33631 1.34028 1.36414 1.39555 1.44568 1.46482 1.47499 1.51381 1.52275 1.54289 1.59642 1.70435 1.79823 22.28515 22.35097 22.45147 22.50861 22.51753 22.51929 22.52959 22.53084 22.57537 22.58036 22.59558 22.61287 22.61783 22.63110 22.64210 22.66345 22.67864 22.71521 22.73836 22.74603 22.79320 31.50213 31.52887 31.53407 31.54639 31.59850 41.56790 41.57093 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 N N N 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 -0.315911 -0.274599 -0.195586 -0.117104 -0.470373 -0.012855 -0.395847 -0.358995 -0.403968 -0.391972 -0.408960 0.039488 0.109385 0.254817 0.276597 -0.464057 0.294016 0.216687 -0.300502 -0.564076 -0.352426 -0.385576 -0.186525 -0.331101 0.329046 -0.339258 -0.710642 -0.538943 0.228355 0.236055 0.248676 0.233458 0.216817 0.264732 0.241341 0.222317 0.254506 0.337129 0.242880 0.306479 0.261390 0.235251 0.235455 0.220826 0.216671 0.211431 0.239070 0.215411 0.226682 0.227067 0.217955 0.216756 0.242533 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 28 O O N N N N N C C C C C C C C C C C C C C C C C C C C C -0.315911 -0.274599 -0.195586 -0.117104 -0.133244 -0.012855 -0.089368 0.105414 0.078167 0.089576 0.054698 0.039488 0.109385 0.254817 0.276597 -0.209551 0.294016 0.216687 -0.057622 -0.302686 -0.117175 -0.150121 0.034301 0.097000 0.329046 -0.100188 -0.041482 0.138300 0.00000 2.41146074e-01 -1.45977972e+00 1.16173335e+00 4.27286388e+02 1.54428290e+01 2.58347861e+02 -1.78299642e+01 6.29530786e+00 2.08927355e+02 -8.4579 -4.1313 -0.0012 -0.0008 0.0007 3.4932 14.3729 20.7906 24.5553 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 14.2313 20.7302 24.5092 46.2918 58.5614 63.5096 76.6033 84.6514 92.3464 116.7047 128.8090 142.5814 162.1676 176.6312 188.3549 220.7978 240.7614 244.8672 252.8075 261.1917 274.6399 283.0811 316.7548 324.1154 342.1238 348.8929 372.5356 377.0202 413.6151 427.8058 435.7526 450.8319 462.4316 488.7834 519.3461 533.8237 559.6122 576.2424 586.8369 597.1513 616.0795 619.4058 625.8489 641.1008 641.7457 667.7054 724.4304 725.4076 728.3415 749.2638 761.8015 788.5263 790.0262 792.5780 802.5004 814.3883 827.9082 839.6661 862.9018 878.1106 878.5664 917.1679 919.3940 921.5369 930.4603 945.2963 949.5007 969.3377 1000.6888 1025.9572 1041.1363 1047.5347 1058.9461 1072.9110 1080.3530 1094.4106 1111.6253 1127.4758 1134.8369 1136.1473 1139.1524 1148.9712 1161.4061 1175.4021 1188.5701 1193.9219 1212.0864 1217.1785 1229.0132 1231.0379 1248.3408 1263.5662 1265.7827 1291.7948 1295.3989 1317.8327 1325.9355 1328.5122 1338.2229 1345.9909 1359.2312 1364.3261 1365.1836 1379.2653 1396.0419 1407.5396 1415.3038 1424.5483 1434.5533 1437.8259 1456.6087 1460.4473 1464.8454 1466.5612 1467.9503 1471.6228 1471.9719 1472.7632 1476.6303 1484.9120 1488.0345 1499.5071 1528.4940 1543.2475 1561.5036 1581.9063 1585.3044 1645.7269 2915.7657 2923.7541 2951.6253 2952.1750 2960.7832 2977.1072 2984.0280 2993.0734 3037.0891 3058.8757 3077.9227 3081.4398 3095.1134 3095.2944 3118.3080 3121.8059 3133.4089 3141.2496 3149.0725 3163.5886 3168.9822 3169.1345 3219.9335 3480.4127 3568.3312 4.9506 4.6715 4.9538 3.9851 4.2215 2.8360 4.2698 4.5037 4.8331 2.0918 4.5908 3.6681 3.9635 3.2013 4.9494 3.5556 2.2365 2.0920 1.8414 2.1396 2.3165 4.9918 2.5324 4.0481 3.4268 3.5984 4.6214 5.3388 2.0923 3.1660 4.4981 3.4739 3.2279 3.4345 4.5152 4.2588 4.1235 3.4863 3.6690 4.6216 2.0823 3.9073 3.3878 2.3207 1.3336 3.0561 3.7502 3.8956 6.1099 3.7683 2.4642 1.9062 1.5878 4.4788 1.5679 1.1926 2.8130 1.6828 3.3620 1.5602 1.4639 2.8362 1.3541 4.4665 2.7649 2.0936 1.4915 3.4561 3.5885 2.7864 2.3479 1.8677 2.3367 2.2805 2.0987 2.1219 1.2575 1.5317 1.5061 2.6608 1.7820 1.7093 1.7597 1.7706 2.6481 1.0822 2.2431 1.6744 2.0726 1.6342 1.7549 1.2363 1.3776 2.0324 1.7700 2.4543 2.1639 1.3207 1.6460 1.5582 1.4943 1.5361 2.1616 5.7738 1.2465 3.9023 1.9931 2.3241 2.0641 1.3956 3.3570 1.1115 1.0940 1.0549 1.1418 1.2382 1.2685 1.4656 1.1209 1.2458 2.9235 1.0986 4.8979 7.6484 4.7039 6.0682 6.2957 7.9218 1.0681 1.0700 1.0678 1.0367 1.0694 1.0669 1.0384 1.0907 1.1037 1.0928 1.0997 1.0942 1.0992 1.0947 1.0986 1.0897 1.0863 1.0887 1.0914 1.0925 1.0949 1.0997 1.0975 1.0758 1.0802 0.0006 0.0012 0.0018 0.0050 0.0085 0.0067 0.0148 0.0190 0.0243 0.0168 0.0449 0.0439 0.0614 0.0588 0.1035 0.1021 0.0764 0.0739 0.0693 0.0860 0.1029 0.2357 0.1497 0.2506 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1.3074 1.5834 3.7327 3.2922 0.2485 3.2549 1.2754 2.0160 3.0221 1.3345 6.1363 6.3168 8.7714 16.3274 7.1888 0.2199 7.6158 6.6872 10.5732 1.1196 5.4599 5.3304 38.4786 6.7746 1.6548 43.4036 1.7548 41.9662 12.4187 6.4169 36.4263 86.0665 1.7662 2.8605 21.2811 9.5245 0.3655 28.2244 52.9440 56.1908 6.8761 13.6711 1.3217 6.4282 0.2094 1.0525 31.2951 14.8385 38.6231 3.1238 0.6240 14.1165 4.5995 2.2246 58.1707 30.5184 73.5897 1.9899 6.9831 1.8637 0.7231 2.1381 0.8986 0.2262 3.9799 9.2364 40.8537 2.7386 85.4346 46.1484 47.2694 120.2326 5.6803 41.0270 181.6197 65.4937 328.1810 75.6922 25.7097 65.5681 19.6787 26.2316 5.1836 42.2777 6.0163 30.9012 7.0702 13.1433 20.0535 5.7069 70.6003 30.5955 276.0068 167.1919 33.2369 6.6328 0.4940 27.4468 15.4443 13.6342 13.5230 38.6183 56.9923 39.2340 108.6208 49.1971 36.1813 1.1324 7.1771 351.7201 159.8162 14.0396 41.8028 110.4135 31.5997 89.4725 32.3852 121.8062 60.8292 24.0377 84.0779 24.1462 29.1638 54.5962 10.6988 40.2573 26.0928 38.4007 5.4049 30.3379 4.6059 2.3061 6.0142 32.7032 4.2710 23.9353 25.5029 6.4480 27.3340 100.5179 8 8 7 7 7 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 0.00 -0.01 -0.04 -0.06 0.00 0.07 0.02 0.01 -0.05 0.00 -0.01 -0.11 0.00 -0.02 0.00 0.14 0.07 0.06 -0.05 -0.03 -0.02 0.02 0.01 -0.05 0.03 0.01 -0.11 -0.01 0.00 -0.08 0.00 -0.01 -0.13 0.06 0.03 0.01 -0.01 -0.01 -0.07 -0.01 -0.01 -0.05 0.03 0.01 0.02 -0.03 0.00 -0.07 -0.03 0.00 -0.02 -0.01 -0.01 0.03 0.08 0.04 0.08 -0.05 0.00 0.00 -0.01 -0.02 0.08 0.18 0.09 0.12 0.16 0.08 0.13 -0.09 -0.05 -0.01 -0.04 -0.01 0.06 -0.02 -0.02 0.10 -0.18 -0.10 -0.07 -0.06 -0.01 0.14 0.05 0.02 -0.06 0.02 0.02 -0.02 0.02 0.01 -0.12 0.06 0.03 -0.12 -0.03 -0.01 -0.07 -0.01 0.00 -0.08 0.00 -0.01 -0.16 -0.03 -0.03 -0.12 -0.05 0.01 -0.11 0.01 -0.02 0.02 0.06 0.03 0.09 -0.07 -0.04 -0.03 -0.06 0.01 -0.03 0.01 -0.03 0.11 0.24 0.12 0.16 0.20 0.09 0.18 -0.05 -0.03 -0.04 -0.10 -0.07 0.07 -0.02 -0.02 0.14 -0.22 -0.13 -0.05 -0.17 -0.09 -0.15 -0.21 -0.12 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