Gaussian 09 GINC-KIMIK2027 CBGUSER 000178760 EM64L-G09RevD.01 13-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 354.20909999999975 0 1 AuxInfo=1/0/N:27,22,15,21,17,11,23,24,19,25,18,12,14,13,10,16,26,20,9,7,8,5,4,3,6,1,2/CRV:2.3,4.3,7.3,10.3,11.3,16.3,17.3,18.3,19.2,25.1/rA:50OOOOOO1NNN2CCCCCCC3CC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s10;s3s11;s1s12;s2;s14;s7s14;s7s15;s16;s4s13;s2s8s9;s7;s18s21;s8;s5s18;s23;s6s9s25;s25;s10;s11;s11;s12;s13;s14;s15;s15;s17;s17;s19;s19;s21;s22;s23;s3;s24;s24;s4;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26149.inp" -scrdir="/scratch/" chk=000178760.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 000178760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 21 21 22 23 23 24 24 25 25 27 27 27 10 13 14 20 12 43 19 46 24 50 26 16 17 21 10 20 23 20 26 11 28 12 29 30 13 31 19 32 15 16 33 17 34 35 18 36 37 22 24 38 39 22 40 41 25 42 44 45 26 27 47 48 49 1.437 1.441 1.4179 1.3583 1.4257 0.9725 1.4181 0.9724 1.4283 0.9727 1.2285 1.3636 1.4497 1.3475 1.4401 1.397 1.3883 1.2996 1.3844 1.521 1.0965 1.5107 1.0963 1.0906 1.5216 1.0936 1.523 1.0958 1.5503 1.4752 1.0971 1.5429 1.0978 1.0941 1.3696 1.0939 1.0924 1.4304 1.4736 1.0933 1.0944 1.3866 1.0811 1.0816 1.3397 1.0808 1.0912 1.0947 1.5031 1.4933 1.0948 1.0952 1.0948 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 14 12 19 24 16 16 17 10 10 20 20 1 1 1 8 8 11 10 10 10 12 12 29 3 3 3 11 11 13 1 1 1 12 12 19 2 2 2 15 15 16 14 14 14 17 17 34 7 7 14 7 7 7 15 15 36 16 16 22 4 4 4 13 13 38 2 2 8 7 7 22 18 18 21 8 8 25 5 5 5 18 18 44 23 23 26 6 6 9 25 25 25 47 47 48 1 2 3 4 5 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 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 13 20 43 46 50 17 21 21 20 23 23 26 8 11 28 11 28 28 12 29 30 29 30 30 11 13 31 13 31 31 12 19 32 19 32 32 15 16 33 16 33 33 17 34 35 34 35 35 14 18 18 15 36 37 36 37 37 22 24 24 13 38 39 38 39 39 8 9 9 22 40 40 21 41 41 25 42 42 18 44 45 44 45 45 26 27 27 9 25 25 47 48 49 48 49 49 109.2666 113.4363 107.3881 107.5871 107.4976 113.3442 111.8406 134.8125 122.5625 122.4215 115.016 119.7095 111.1784 106.8403 105.5661 111.0392 111.5603 110.422 102.2662 111.5756 111.2822 110.0163 113.1857 108.467 109.3952 108.6493 108.0717 102.8669 113.9297 113.7393 106.2719 107.9063 106.8858 112.9728 112.379 110.0691 110.7018 107.2593 113.1088 102.018 112.3942 110.6813 105.7174 109.0727 114.0384 108.5074 111.2017 108.1668 110.9414 107.8299 141.227 101.99 107.667 109.7401 112.3216 113.032 111.5206 105.9977 127.1991 126.8031 108.8476 108.1721 107.9824 112.8347 110.6699 108.1934 115.1624 118.5792 126.2584 105.9344 122.6191 131.4464 108.3971 126.5873 125.0154 124.039 115.4659 120.495 110.0698 106.8228 108.6717 111.1185 111.9125 108.0735 117.3314 124.0909 118.5777 122.8072 119.547 117.6458 110.4527 111.8378 110.4666 107.6985 108.5597 107.7024 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 13 13 13 10 10 10 20 20 20 14 14 43 43 43 46 46 46 50 50 50 17 17 21 21 16 16 16 21 21 21 16 16 17 17 20 20 20 23 23 23 10 10 23 23 10 10 20 20 26 26 20 20 1 1 1 8 8 8 28 28 28 10 10 10 29 29 29 30 30 30 3 3 3 11 11 11 31 31 31 1 1 1 12 12 12 32 32 32 2 2 2 16 16 16 33 33 33 2 2 15 15 33 33 14 14 14 34 34 34 35 35 35 7 7 14 14 16 16 24 24 16 16 16 22 22 22 7 7 40 40 8 8 42 42 23 23 27 27 23 23 23 26 26 26 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 25 25 10 10 10 13 13 13 14 14 14 20 20 12 12 12 19 19 19 24 24 24 16 16 16 16 17 17 17 17 17 17 21 21 21 21 10 10 10 10 10 10 20 20 20 20 23 23 23 23 20 20 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 24 24 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 27 8 11 28 12 19 32 15 16 33 8 9 11 13 31 13 38 39 18 44 45 14 18 14 18 15 36 37 15 36 37 22 40 22 40 1 11 28 1 11 28 2 9 2 9 25 42 25 42 2 8 6 25 12 29 30 12 29 30 12 29 30 3 13 31 3 13 31 3 13 31 1 19 32 1 19 32 1 19 32 4 38 39 4 38 39 4 38 39 17 34 35 17 34 35 17 34 35 7 18 7 18 7 18 7 36 37 7 36 37 7 36 37 22 24 22 24 21 41 21 41 5 44 45 5 44 45 18 41 18 41 26 27 26 27 6 9 6 9 47 48 49 47 48 49 -132.4809 -11.1799 106.3858 -11.409 110.03 -131.6139 -94.804 154.6783 32.3574 -150.0075 29.9948 64.4954 176.0869 -60.0606 -58.4634 64.468 -178.6578 -64.9725 174.2833 57.9056 0.0395 -179.5876 179.528 -0.0992 14.9033 -103.4649 134.9796 -164.4273 77.2044 -44.351 0.1576 -179.8529 179.4955 -0.515 -148.4441 92.7457 -30.8939 31.5278 -87.2824 149.078 0.0005 179.998 -179.9734 0.0242 179.9943 0.0681 -0.0318 -179.958 -179.9972 0.0054 179.9931 -0.0271 29.0511 -88.5072 150.1882 150.4403 32.882 -88.4226 -85.2718 157.1699 35.8654 80.5784 -34.7727 -158.3555 -160.7548 83.8941 -39.6887 -39.2364 -154.5875 81.8296 -86.5987 155.262 29.9792 29.2886 -88.8507 145.8665 152.9979 34.8586 -90.4242 62.3454 -57.7407 -179.1361 179.5259 59.4399 -61.9556 -53.9519 -174.038 64.5666 -90.614 152.8853 31.8586 23.2604 -93.2403 145.733 141.832 25.3313 -95.6953 101.5072 -79.0597 -14.8911 164.5421 -134.6735 44.7597 -23.1967 91.8008 -140.9382 93.6866 -151.3159 -24.0549 -147.4641 -32.4666 94.7943 -0.0014 179.9544 -179.4453 0.5105 0.0966 179.9496 -179.8595 -0.0065 -89.9532 28.1734 149.093 89.9938 -151.8797 -30.9601 -0.1533 179.9908 179.8585 0.0026 0.0113 -179.9913 179.9339 -0.0687 179.9997 0.0191 0.0021 -179.9785 119.941 0.0073 -119.9408 -60.0616 -179.9953 60.0567 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 300 300 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 21736 NPrTT= 111321 LenC2= 18451 LenP2D= 56504. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 9.60D-04 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Using GEDIIS/GDIIS optimizer. local minimum Step number 23 out of a maximum of 300 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00092 0.00108 0.00257 0.00386 0.00602 0.00621 0.00859 0.00909 0.01147 0.01200 0.01332 0.01347 0.01370 0.01411 0.01464 0.01564 0.01637 0.01866 0.01946 0.01988 0.02199 0.02302 0.02450 0.02512 0.03124 0.03304 0.03465 0.03486 0.03528 0.04128 0.04560 0.04974 0.05004 0.05065 0.05192 0.05270 0.05543 0.05618 0.05744 0.05820 0.05864 0.06226 0.06305 0.06790 0.06867 0.07120 0.07134 0.07155 0.07255 0.07396 0.07508 0.07914 0.08208 0.08272 0.08485 0.09048 0.10281 0.11550 0.11997 0.12064 0.13255 0.14000 0.14392 0.15494 0.15896 0.15932 0.15993 0.15999 0.16002 0.16027 0.16064 0.16098 0.16176 0.16479 0.18085 0.20634 0.20775 0.22046 0.22185 0.22881 0.23244 0.23450 0.24386 0.24700 0.24911 0.24992 0.25029 0.25171 0.25268 0.26369 0.26501 0.27335 0.27609 0.29350 0.29886 0.30084 0.30846 0.32221 0.33044 0.33278 0.33799 0.33966 0.34095 0.34117 0.34136 0.34199 0.34260 0.34266 0.34279 0.34329 0.34372 0.34382 0.34430 0.34465 0.34551 0.34656 0.34736 0.34902 0.35387 0.35806 0.35877 0.36021 0.37013 0.37337 0.38267 0.39194 0.40078 0.41113 0.42005 0.42854 0.43317 0.44826 0.46084 0.47660 0.48003 0.49970 0.52678 0.52843 0.52863 0.53789 0.55185 0.55568 0.66865 0.91210 RFO step: Lambda=-1.66578197D-08. 1 2 0.00062264 0.00000014 0.00000027 0.00000026 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 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2.39285 2.64062 2.79326 2.61497 2.78285 2.64766 2.65766 2.48503 2.69794 2.92097 2.07929 2.91802 2.08890 2.08383 2.91888 2.09560 2.90179 2.08529 2.94217 2.81274 2.07738 2.94754 2.08655 2.07826 2.66154 2.08917 2.08498 2.72438 2.84498 2.10553 2.08544 2.66483 2.05524 2.05969 2.59549 2.06436 2.08684 2.09814 2.81435 2.84825 2.08847 2.08614 2.08841 1.89868 2.01510 1.91145 1.87247 1.88606 1.97718 1.92387 2.38197 2.13630 2.10616 2.04073 2.10931 1.89050 1.82658 1.91513 2.00394 1.87593 1.94992 1.79255 1.92342 1.95474 1.92746 1.97214 1.89249 1.95383 1.84667 1.93157 1.81062 1.95805 1.95718 1.85653 1.86532 1.87527 2.00154 1.91915 1.93917 1.93045 1.86979 1.84418 1.80630 1.97673 2.03472 1.84813 1.88723 1.94959 1.92268 1.97881 1.87600 1.91710 1.88770 2.47838 1.77791 1.92369 1.94129 1.95545 1.96555 1.89818 1.85235 2.21317 2.21763 1.93364 1.93615 1.84755 1.91958 1.92770 1.89786 1.97266 2.13425 2.17612 1.86653 2.13897 2.27757 1.89432 2.19977 2.18909 2.13118 2.00910 2.14235 1.97518 1.79788 1.93287 1.95185 1.91588 1.88584 2.07714 2.14638 2.05955 2.11594 2.13542 2.03179 1.92521 1.95526 1.92509 1.90386 1.84905 1.90216 -2.55084 -0.40535 1.68926 0.01928 2.16514 -2.03543 -1.40453 2.92157 0.74095 -3.05532 0.06861 1.13788 3.09871 -1.06049 -0.80411 1.33311 -2.89427 -0.90789 -3.01861 1.25195 -0.01464 3.12751 -3.13960 0.00254 0.26191 -1.81640 2.36000 -2.90234 1.30254 -0.80424 -0.00503 -3.13142 -3.12444 0.03235 -2.26191 1.98738 -0.19378 0.88032 -1.15357 2.94846 -0.00651 -3.12994 3.13447 0.01104 3.12640 -0.05007 -0.01459 3.09213 -3.12104 0.00079 3.14154 -0.00885 0.62720 -1.42650 2.74835 2.69733 0.64363 -1.46471 -1.44400 2.78549 0.67715 1.37566 -0.60758 -2.72370 -2.85669 1.44326 -0.67287 -0.73358 -2.71682 1.45024 -1.68586 2.53955 0.33955 0.37320 -1.68458 2.39860 2.48991 0.43213 -1.76787 0.93350 -1.21333 2.97497 2.98630 0.83946 -1.25543 -1.10730 3.02905 0.93416 -1.60347 2.61930 0.55849 0.39401 -1.66641 2.55597 2.61330 0.55289 -1.50792 1.79883 -1.34362 -0.24177 2.89897 -2.42411 0.71662 -0.39483 1.66081 -2.47582 1.64182 -2.58573 -0.43917 -2.53836 -0.48272 1.66384 0.00095 -3.13332 -3.13980 0.00911 -0.00402 3.13211 3.13023 -0.01683 -0.85045 1.17068 -3.01959 2.29995 -1.96210 0.13082 0.00555 -3.13062 3.13029 -0.00588 0.00673 3.13194 -3.09732 0.02789 3.13777 0.00508 0.01173 -3.12095 2.12928 0.00487 -2.11730 -1.02853 3.13024 1.00807 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000005 0.002907 0.000623 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.510974e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 1 1 2 2 3 3 4 4 5 5 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 15 15 16 17 17 18 18 19 19 21 21 22 23 23 24 24 25 25 27 27 27 10 13 14 20 12 43 19 46 24 50 26 16 17 21 10 20 23 20 26 11 28 12 29 30 13 31 19 32 15 16 33 17 34 35 18 36 37 22 24 38 39 22 40 41 25 42 44 45 26 27 47 48 49 1.4829 1.4989 1.534 1.3818 1.4716 0.9907 1.4604 0.9937 1.481 0.9914 1.2662 1.3974 1.4781 1.3838 1.4726 1.4011 1.4064 1.315 1.4277 1.5457 1.1003 1.5441 1.1054 1.1027 1.5446 1.1089 1.5355 1.1035 1.557 1.4884 1.0993 1.5598 1.1042 1.0998 1.4084 1.1055 1.1033 1.4417 1.5055 1.1142 1.1036 1.4102 1.0876 1.0899 1.3735 1.0924 1.1043 1.1103 1.4893 1.5072 1.1052 1.1039 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 14 12 19 24 16 16 17 10 10 20 20 1 1 1 8 8 11 10 10 10 12 12 29 3 3 3 11 11 13 1 1 1 12 12 19 2 2 2 15 15 16 14 14 14 17 17 34 7 7 14 7 7 7 15 15 36 16 16 22 4 4 4 13 13 38 2 2 8 7 7 22 18 18 21 8 8 25 5 5 5 18 18 44 23 23 26 6 6 9 25 25 25 47 47 48 1 2 3 4 5 7 7 7 8 8 8 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 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 13 20 43 46 50 17 21 21 20 23 23 26 8 11 28 11 28 28 12 29 30 29 30 30 11 13 31 13 31 31 12 19 32 19 32 32 15 16 33 16 33 33 17 34 35 34 35 35 14 18 18 15 36 37 36 37 37 22 24 24 13 38 39 38 39 39 8 9 9 22 40 40 21 41 41 25 42 42 18 44 45 44 45 45 26 27 27 9 25 25 47 48 49 48 49 49 108.7822 115.4548 109.5162 107.2876 108.0624 113.284 110.23 136.4764 122.401 120.6744 116.9246 120.8532 108.3136 104.6523 109.7243 114.8241 107.4866 111.7229 102.7032 110.2057 112.0019 110.4337 112.9952 108.4301 111.9407 105.8053 110.6685 103.7404 112.1938 112.1411 106.3717 106.8747 107.4463 114.6817 109.9604 111.1017 110.6063 107.1331 105.6632 103.4932 113.2587 116.5792 105.8898 108.1288 111.7027 110.1634 113.3774 107.4871 109.8428 108.1569 142.0003 101.8668 110.2219 111.2264 112.0396 112.6169 108.7564 106.1323 126.8082 127.058 110.7875 110.9323 105.8568 109.9847 110.4509 108.739 113.0275 122.28 124.6839 106.9441 122.5517 130.4974 108.5358 126.0361 125.4273 122.1073 115.1135 122.7472 113.1684 103.0127 110.7421 111.8324 109.7732 108.0517 119.012 122.9773 118.0042 121.234 122.3509 116.4131 110.3057 112.0268 110.3005 109.0831 105.944 108.9851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 13 13 13 10 10 10 20 20 20 14 14 43 43 43 46 46 46 50 50 50 17 17 21 21 16 16 16 21 21 21 16 16 17 17 20 20 20 23 23 23 10 10 23 23 10 10 20 20 26 26 20 20 1 1 1 8 8 8 28 28 28 10 10 10 29 29 29 30 30 30 3 3 3 11 11 11 31 31 31 1 1 1 12 12 12 32 32 32 2 2 2 16 16 16 33 33 33 2 2 15 15 33 33 14 14 14 34 34 34 35 35 35 7 7 14 14 16 16 24 24 16 16 16 22 22 22 7 7 40 40 8 8 42 42 23 23 27 27 23 23 23 26 26 1 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 18 18 21 21 21 21 23 23 23 23 25 25 25 25 25 25 25 25 25 10 10 10 13 13 13 14 14 14 20 20 12 12 12 19 19 19 24 24 24 16 16 16 16 17 17 17 17 17 17 21 21 21 21 10 10 10 10 10 10 20 20 20 20 23 23 23 23 20 20 26 26 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 19 19 19 19 19 19 19 19 19 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 22 22 22 22 24 24 24 24 24 24 22 22 22 22 25 25 25 25 26 26 26 26 27 27 27 27 27 8 11 28 12 19 32 15 16 33 8 9 11 13 31 13 38 39 18 44 45 14 18 14 18 15 36 37 15 36 37 22 40 22 40 1 11 28 1 11 28 2 9 2 9 25 42 25 42 2 8 6 25 12 29 30 12 29 30 12 29 30 3 13 31 3 13 31 3 13 31 1 19 32 1 19 32 1 19 32 4 38 39 4 38 39 4 38 39 17 34 35 17 34 35 17 34 35 7 18 7 18 7 18 7 36 37 7 36 37 7 36 37 22 24 22 24 21 41 21 41 5 44 45 5 44 45 18 41 18 41 26 27 26 27 6 9 6 9 47 48 49 47 48 -146.1701 -23.2388 96.7708 1.1115 124.0625 -116.6168 -80.4794 167.3871 42.4478 -175.0664 3.912 65.1987 177.5423 -60.7606 -46.1034 76.3494 -165.8619 -52.0072 -172.943 71.7412 -0.8459 179.2027 -179.9092 0.1394 15.0112 -104.0691 135.2218 -166.2653 74.6545 -46.0546 -0.2801 -179.4164 -179.0306 1.8332 -129.6018 113.8675 -11.1123 50.4303 -66.1004 168.9198 -0.3926 -179.3423 179.5765 0.6268 179.1381 -2.8639 -0.8315 177.1664 -178.8111 0.0456 180.0014 -0.5021 35.9504 -81.7155 157.4838 154.5566 36.8907 -83.91 -82.7136 159.6204 38.8197 78.8051 -34.8224 -156.0738 -163.6906 82.682 -38.5695 -42.0488 -155.6762 83.0723 -96.5841 145.5129 19.4656 21.3844 -96.5185 137.4342 142.6712 24.7683 -101.2791 53.4985 -69.5043 170.4657 171.1161 48.1133 -71.9166 -63.4303 173.5669 53.537 -91.8776 150.0677 31.9932 22.5715 -95.4831 146.4423 149.7266 31.6719 -86.4026 103.0719 -77.0031 -13.846 166.079 -138.8849 41.0401 -22.6225 95.16 -141.8529 94.0677 -148.1497 -25.1626 -145.4369 -27.6543 95.3327 0.0564 -179.5181 -179.8694 0.5562 -0.2276 179.4549 179.3455 -0.9721 -48.75 67.0539 -173.0282 131.7623 -112.4339 7.484 0.3114 -179.3735 179.354 -0.3309 0.3867 179.4453 -177.4579 1.6007 179.7756 0.2853 0.6701 -178.8203 122.0156 0.2966 -121.2935 -58.9168 179.3642 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.20909999999975 AuxInfo=1/0/N:27,22,15,21,17,11,23,24,19,25,18,12,14,13,10,16,26,20,9,7,8,5,4,3,6,1,2/CRV:2.3,4.3,7.3,10.3,11.3,16.3,17.3,18.3,19.2,25.1/rA:50OOOOOO1NNN2CCCCCCC3CC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s10;s3s11;s1s12;s2;s14;s7s14;s7s15;s16;s4s13;s2s8s9;s7;s18s21;s8;s5s18;s23;s6s9s25;s25;s10;s11;s11;s12;s13;s14;s15;s15;s17;s17;s19;s19;s21;s22;s23;s3;s24;s24;s4;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.057072 0.000000 3.031026 4.893454 0.000000 2.801748 6.653377 4.754922 0.000000 7.273312 4.700771 6.337922 9.365919 0.000000 6.169556 4.579899 8.357620 7.439587 7.476120 0.000000 6.785359 3.134215 6.515468 9.522999 4.340049 6.960533 0.000000 2.373611 2.326013 4.353081 4.523825 5.907732 4.041115 5.434427 0.000000 4.725505 2.285332 6.476130 6.715742 5.799002 2.295333 4.862753 2.405864 0.000000 1.436961 2.749711 2.947323 4.031927 5.914575 5.480777 5.498090 1.440118 3.709869 0.000000 2.375818 3.433998 2.396970 4.324653 5.125986 6.192897 5.788729 2.441304 4.478640 1.520960 0.000000 2.370775 4.717248 1.425727 3.762248 6.233672 7.495187 6.869409 3.605873 5.856529 2.360486 1.510712 0.000000 1.441040 5.079762 2.394857 2.392915 7.469874 7.274862 7.596433 3.469764 5.874836 2.346908 2.370918 1.521587 0.000000 5.426709 1.417889 5.941080 7.957557 3.990535 4.745369 2.339579 3.531582 2.625773 4.061907 4.443475 5.807212 6.358824 0.000000 6.409704 2.442979 7.159964 8.974582 5.208498 4.916890 2.326302 4.531945 3.099897 5.174634 5.821056 7.123061 7.507685 1.550348 0.000000 5.981732 2.329768 5.745476 8.612764 3.283604 6.199689 1.363618 4.487732 4.064853 4.598622 4.694955 5.897798 6.708981 1.475204 2.352069 0.000000 6.940860 3.178974 7.229163 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8.360046 9.923764 6.235349 0.000000 4.982214 6.165253 7.551390 5.170738 8.919271 3.975199 9.313434 4.076461 4.654678 5.033406 5.354589 6.241613 5.776023 7.220391 7.648796 8.506964 8.843079 9.360893 5.267311 4.829583 10.530265 10.576007 2.671955 9.266445 2.176805 3.512056 1.103940 6.001838 4.570374 6.076760 6.507405 6.734707 6.985890 8.137996 6.907703 8.668628 9.697233 4.479321 6.184948 11.363956 11.493943 2.488754 8.029876 8.603829 10.295792 4.682726 1.799395 0.000000 5.738547 6.117352 8.549499 6.244074 8.969319 2.848939 8.992480 4.461813 4.169009 5.703681 6.385028 7.394436 6.836053 6.888629 7.013472 8.309803 8.311784 9.343523 6.551260 4.753289 10.308463 10.519913 3.256194 9.432306 2.156127 2.838572 1.105139 6.479309 5.790629 7.020506 7.853075 7.687487 6.607559 7.332879 6.174817 8.221685 9.019904 5.935111 7.558194 11.087259 11.516227 3.570555 9.050448 8.952886 10.517215 5.545670 1.764576 1.798279 0.000000 8.151725 4.611606 7.927672 10.869335 0.991439 7.103404 4.291335 6.391192 5.493881 6.724250 6.923606 8.129687 8.942942 3.677294 4.838727 3.186338 5.317802 2.620284 10.119165 5.382074 4.544205 3.667523 7.399834 2.021611 7.543094 6.638819 8.852824 6.179263 7.366750 6.101247 8.819330 9.404665 3.221445 4.746598 5.735727 6.149303 5.850449 9.869703 10.895852 5.533182 4.100539 8.258924 7.534260 2.865093 2.472418 10.285474 8.791138 9.537401 9.425545 0.000000 0.2251301 0.1237282 0.0962016 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 304 MxSgAt= 50 MxSgA2= 50. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 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= 21736 NPrTT= 111321 LenC2= 18145 LenP2D= 54965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.02D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 303 303 303 303 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1313.02141341062 -1312.32438124157 0.697032169047 -1313.08284571654 -0.758464474961 -1313.52753607209 -0.444690355551 -1313.56392340183 -0.036387329748 -1313.58285023770 -0.018926835864 -1313.58425073297 -0.001400495277 -1313.58449489263 -0.000244159655 -1313.58454071604 -0.000045823411 -1313.58453795899 0.000002757055 -1313.58454057880 -0.000002619813 -1313.58453963860 0.000000940194 -1313.58454626732 -0.000006628714 -1313.58454677046 -0.000000503142 -1313.58454678152 -0.000000011066 -1313.58454678206 -0.000000000537 -1313.58454678211 -0.000000000048 -1313.58454678216 -0.000000000049 -1313.58454678 18 1.309933045650e+03 -8.357120380154e+03 3.090081962176e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 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. -1.11260254e+00 2.14250715e+00 -8.07968701e-03 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 8 8 8 8 8 8 7 7 7 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 0.008256565 -0.020203844 -0.017199273 0.033132394 0.031604680 -0.007933474 -0.003030863 0.014584216 -0.027643033 0.030651217 0.003426394 -0.007171175 0.007308812 -0.015047154 0.033165000 -0.007405385 -0.056456784 0.012157518 -0.000281622 -0.021669500 -0.013774160 -0.016780600 -0.029721152 -0.008537369 -0.008483363 -0.001345280 0.001043605 -0.017059832 0.011780969 -0.005092590 0.000657961 -0.000889610 0.014203004 0.004624868 0.004370676 0.008136108 0.008416619 0.017882052 0.012583183 -0.044881621 -0.013822615 0.007641994 -0.006072109 -0.009241145 -0.002432303 0.005891368 -0.008218855 0.001350497 -0.000087656 0.000044125 -0.004604745 -0.000605724 0.023676839 0.001110655 -0.003824408 0.010307654 0.005533100 0.013215215 0.006158347 -0.009058400 -0.019449240 0.011292654 -0.008337949 -0.006266424 0.018605127 0.010083152 0.018932218 0.024828068 -0.000975583 0.004212795 0.007480242 -0.008918672 -0.016429162 -0.021972482 0.003087782 0.032620754 0.024000115 0.000717552 0.002477603 0.004045554 -0.000509842 -0.008214821 -0.006982772 0.000466454 0.001498736 -0.005708874 0.003509917 -0.006232398 0.001749962 0.002016335 0.008641525 -0.000491408 0.010076001 0.001698283 0.005269341 -0.001209470 0.008749559 -0.004614188 -0.000278154 0.000308656 -0.003758883 0.003111489 0.005766944 -0.001889884 0.002580953 0.001131254 -0.003844212 -0.010029114 -0.003796310 -0.005195792 -0.005800150 -0.010153216 -0.003902663 0.011844961 0.004354431 0.004842410 0.000757878 -0.003677678 0.001159396 -0.002143616 -0.002025900 0.005746376 0.002174553 0.005160103 0.005890394 -0.001981186 -0.014636591 0.007836962 0.003893533 0.006995477 -0.003821856 0.002928882 0.001661105 0.011938920 -0.004334986 -0.004357151 -0.012777279 -0.012148937 -0.001496533 -0.005916448 0.004116118 0.004940008 0.004972579 -0.000397080 -0.000527957 -0.007022472 -0.001333910 -0.015527903 0.001021099 0.003554945 0.056456784 0.012540371 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1313.63111760755 -1313.63113238834 -0.000014780789 -1313.63113203707 0.000000351267 -1313.63113253852 -0.000000501447 -1313.63113255758 -0.000000019063 -1313.63113256852 -0.000000010934 -1313.63113256923 -0.000000000715 -1313.63113256941 -0.000000000176 -1313.63113256933 0.000000000077 -1313.63113257 9 1.307648268562e+03 -8.207568930475e+03 3.017251718710e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 322010 IEndB= 322010 NGot= 939524096 MDV= 939318899 LenX= 939318899 LenY= 939218602 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.813020 -18.792767 -18.788197 -18.764092 -18.757081 -18.721714 -14.079848 -14.056704 -13.995008 -10.042620 -10.014215 -9.989596 -9.989582 -9.977712 -9.972123 -9.963134 -9.961256 -9.956293 -9.949503 -9.936585 -9.932334 -9.931837 -9.926248 -9.918787 -9.907681 -9.899788 -9.893293 -1.008187 -0.979059 -0.953195 -0.934832 -0.930590 -0.924210 -0.919463 -0.907232 -0.832818 -0.768621 -0.746741 -0.740845 -0.725612 -0.711606 -0.668616 -0.656026 -0.645550 -0.634051 -0.603627 -0.598181 -0.590526 -0.571890 -0.555015 -0.547168 -0.530414 -0.509292 -0.505479 -0.492346 -0.486991 -0.481592 -0.466763 -0.458832 -0.450240 -0.441568 -0.440542 -0.432942 -0.428905 -0.413129 -0.401541 -0.397515 -0.396345 -0.389820 -0.385306 -0.383950 -0.376456 -0.374844 -0.367970 -0.363539 -0.360591 -0.356304 -0.355003 -0.350915 -0.346470 -0.339287 -0.330395 -0.326568 -0.325025 -0.319564 -0.306900 -0.299931 -0.298122 -0.285450 -0.277902 -0.251042 -0.242941 -0.238476 -0.229648 -0.225986 -0.223219 -0.211763 -0.204774 -0.195873 -0.188056 -0.064901 -0.045718 -0.033255 0.006819 0.012849 0.018648 0.044633 0.050816 0.055843 0.061855 0.066150 0.070747 0.077049 0.078377 0.083159 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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 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 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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 1.13241 0.85931 0.94431 0.93069 1.12428 1.09306 1.18294 0.32825 0.32320 0.38618 1.13239 0.85927 0.94825 0.90866 0.96704 1.17996 1.26963 0.19226 0.37697 0.46304 1.13237 0.85943 0.94668 0.92224 1.13044 1.18070 1.12217 0.35676 0.40534 0.38357 1.13236 0.85948 0.94810 0.90476 1.19192 1.11710 1.12703 0.44406 0.32687 0.38430 1.13239 0.85946 0.94962 0.90600 1.13207 1.06625 1.22715 0.35935 0.32401 0.48671 1.13253 0.85916 0.97541 0.85803 1.32394 1.03848 1.00694 0.44544 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0.48008 0.15915 0.50486 0.24657 0.51086 0.28443 0.50472 0.24540 0.48910 0.17518 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N N 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 -0.304632 -0.297480 -0.439686 -0.435971 -0.443024 -0.233441 -0.183477 -0.180472 -0.055291 0.008156 -0.561385 -0.136421 -0.072763 -0.128446 -0.480927 0.342929 -0.377622 0.115271 -0.332917 0.234867 -0.242074 -0.418962 -0.242375 -0.452755 0.200960 -0.070806 -0.769742 0.291290 0.245733 0.270011 0.229630 0.281902 0.300849 0.249657 0.267698 0.247517 0.237467 0.176487 0.225171 0.255024 0.253010 0.269271 0.343528 0.214427 0.200164 0.360766 0.248570 0.204711 0.249885 0.335716 0.00000 -7.64932049e-01 2.33176679e+00 -1.75951817e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9443 5.9268 -0.0447 6.2377 -144.8033 -175.6147 -162.3820 4.3115 22.8561 21.5321 16.1300 -14.6814 -1.4486 4.3115 22.8561 21.5321 -146.2950 159.6195 -76.9565 -8.1245 -24.9917 46.1307 -36.6364 -7.6018 -6.5649 21.8657 -9481.0181 -4933.1350 -1724.9161 -216.4985 548.0559 76.7236 558.7074 296.3367 240.4283 -2031.6929 -1797.2038 -989.3355 192.7844 60.0906 -36.4899 0 -1313.6311326 5.164E-9 1.208E-5 11.9922898,-10.9152637,-1.0770261,3.2055273,16.9929637,16.0085761 C01 [X(C18H23N3O6)] -0.764932 2.3317668 -0.0175952 @ -0.000029217 0.000002855 0.000032019 0.000011172 -0.000002728 -0.000015288 0.000025078 -0.000014589 0.000009419 0.000005733 0.000009451 0.000018566 0.000003989 0.000009009 -0.000012444 0.000000260 -0.000021107 0.000004748 -0.000006769 -0.000017235 0.000002210 -0.000016682 -0.000021428 0.000008343 0.000018238 0.000003105 0.000000571 0.000027168 0.000017631 -0.000064244 0.000018209 0.000010979 0.000030116 -0.000041112 0.000028487 -0.000008486 0.000007583 -0.000006868 -0.000019000 -0.000003597 0.000018377 0.000008254 0.000007073 -0.000001100 0.000001624 -0.000002539 -0.000015910 0.000018801 0.000001981 -0.000009337 -0.000003365 -0.000002088 0.000022098 -0.000016158 0.000010480 -0.000012109 -0.000013827 -0.000012242 -0.000004853 0.000015762 0.000001556 0.000016685 -0.000003353 0.000005591 -0.000013063 -0.000000125 0.000014159 -0.000005392 0.000000655 0.000000426 -0.000022897 0.000017109 -0.000008540 -0.000003681 0.000000247 -0.000000847 0.000029925 -0.000011015 0.000010080 0.000009539 -0.000002551 -0.000005468 -0.000005117 0.000005044 -0.000003998 -0.000002199 -0.000003677 -0.000005414 0.000000054 -0.000005367 0.000004698 -0.000004502 0.000003650 -0.000010453 0.000002341 0.000004517 0.000004111 -0.000007985 -0.000005243 -0.000001905 0.000000512 -0.000001201 0.000003037 -0.000000004 0.000000411 -0.000000897 0.000000596 0.000003452 0.000000169 -0.000000610 0.000000011 -0.000001891 0.000003332 0.000001142 -0.000002303 0.000000883 -0.000005077 -0.000002364 -0.000001723 0.000002335 -0.000001100 -0.000000939 -0.000002263 -0.000004491 0.000004970 -0.000000458 -0.000003596 0.000000794 -0.000001202 -0.000001120 -0.000001596 0.000002933 -0.000002602 0.000001029 -0.000002730 -0.000006149 0.000006175 -0.000002794 0.000001482 -0.000001218 0.000001681 -0.000002215 0.000000084 -0.000000080 -0.000002354 -0.000001174 0.000002428 -0.000000321 0.000000451 0.000003901 354.20909999999975 AuxInfo=1/0/N:27,22,15,21,17,11,23,24,19,25,18,12,14,13,10,16,26,20,9,7,8,5,4,3,6,1,2/CRV:2.3,4.3,7.3,10.3,11.3,16.3,17.3,18.3,19.2,25.1/rA:50OOOOOO1NNN2CCCCCCC3CC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s10;s3s11;s1s12;s2;s14;s7s14;s7s15;s16;s4s13;s2s8s9;s7;s18s21;s8;s5s18;s23;s6s9s25;s25;s10;s11;s11;s12;s13;s14;s15;s15;s17;s17;s19;s19;s21;s22;s23;s3;s24;s24;s4;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2075 CBGUSER 000178760 EM64L-G09RevD.01 13-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C18H23N3O6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.20909999999975 0 1 AuxInfo=1/0/N:27,22,15,21,17,11,23,24,19,25,18,12,14,13,10,16,26,20,9,7,8,5,4,3,6,1,2/CRV:2.3,4.3,7.3,10.3,11.3,16.3,17.3,18.3,19.2,25.1/rA:50OOOOOO1NNN2CCCCCCC3CC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s10;s3s11;s1s12;s2;s14;s7s14;s7s15;s16;s4s13;s2s8s9;s7;s18s21;s8;s5s18;s23;s6s9s25;s25;s10;s11;s11;s12;s13;s14;s15;s15;s17;s17;s19;s19;s21;s22;s23;s3;s24;s24;s4;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23793.inp" -scrdir="/scratch/" chk=000178760-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000178760 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000256 0.000056 0.076574 0.024464 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.418837e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2569.0378286351 316 740 316 100 100 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.20909999999975 AuxInfo=1/0/N:27,22,15,21,17,11,23,24,19,25,18,12,14,13,10,16,26,20,9,7,8,5,4,3,6,1,2/CRV:2.3,4.3,7.3,10.3,11.3,16.3,17.3,18.3,19.2,25.1/rA:50OOOOOO1NNN2CCCCCCC3CC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s10;s3s11;s1s12;s2;s14;s7s14;s7s15;s16;s4s13;s2s8s9;s7;s18s21;s8;s5s18;s23;s6s9s25;s25;s10;s11;s11;s12;s13;s14;s15;s15;s17;s17;s19;s19;s21;s22;s23;s3;s24;s24;s4;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.896396 0.000000 3.185395 5.000783 0.000000 2.790407 6.609801 4.832922 0.000000 7.434263 4.143079 7.089649 10.117586 0.000000 6.230229 4.709991 8.580820 7.794649 6.844232 0.000000 6.510277 3.252491 6.796526 9.205184 4.385326 7.141140 0.000000 2.395798 2.320982 4.494408 4.741642 5.734761 4.111521 5.523614 0.000000 4.666714 2.362090 6.648745 6.868819 5.139192 2.348725 5.007036 2.406083 0.000000 1.482911 2.730828 3.043233 4.154342 5.978693 5.583837 5.576437 1.472584 3.746809 0.000000 2.397422 3.785057 2.499590 4.445780 6.043593 6.387791 6.537404 2.543365 4.731702 1.545652 0.000000 2.436686 4.897624 1.471566 3.860581 7.251142 7.728846 7.301668 3.736117 6.064432 2.413104 1.544137 0.000000 1.498854 5.059143 2.406126 2.466259 8.140344 7.533693 7.504151 3.627695 6.006427 2.424224 2.429637 1.544591 0.000000 5.406899 1.533999 6.320575 8.098515 3.521029 4.913476 2.362204 3.720696 2.758271 4.261546 5.217088 6.355009 6.576018 0.000000 5.938205 2.541339 7.264443 8.465386 4.893225 5.048818 2.359220 4.458021 3.200362 5.087558 6.302284 7.314131 7.246128 1.556954 0.000000 6.036530 2.431840 6.249959 8.810325 3.114082 6.382106 1.397354 4.731235 4.203636 4.873167 5.650594 6.607933 7.003038 1.488433 2.391859 0.000000 6.318976 3.289879 7.243240 8.854671 5.420972 6.555783 1.478124 5.341194 4.598646 5.598070 6.816660 7.581820 7.496060 2.487318 1.559764 2.402158 0.000000 6.693790 3.410684 6.237974 9.478405 2.492866 7.430064 2.272187 5.530301 5.272400 5.444139 5.890832 6.770219 7.429225 2.739160 3.789906 1.408425 3.623154 0.000000 2.437333 6.196432 3.728113 1.460418 9.295569 7.802562 8.869398 4.349077 6.680405 3.508200 3.344741 2.593145 1.535530 7.728839 8.350708 8.322373 8.748595 8.807399 0.000000 3.568867 1.381780 5.357844 6.028740 4.874658 3.535773 4.515083 1.401083 1.315029 2.518460 3.600021 4.864800 4.861855 2.466680 3.199864 3.691831 4.285926 4.666661 5.712291 0.000000 7.374261 4.381892 7.119586 10.060339 4.700186 8.470375 1.383777 6.615891 6.304400 6.450333 7.242792 7.854425 8.185846 3.598795 3.730498 2.281379 2.658173 2.315088 9.634914 5.719938 0.000000 7.487650 4.465353 6.800127 10.230423 3.742720 8.640744 2.245178 6.634012 6.452192 6.391875 6.901939 7.563122 8.154298 3.766656 4.405907 2.278267 3.717347 1.441687 9.612885 5.808657 1.410172 0.000000 2.886160 3.609278 5.357641 4.444390 6.745657 3.630758 6.815010 1.406375 2.791599 2.501894 3.180554 4.290476 3.995645 4.857498 5.462509 6.011107 6.500538 6.834675 4.210261 2.392788 7.964016 7.991420 0.000000 6.941432 3.910606 6.174990 9.669268 1.481023 7.547594 3.735831 5.653837 5.529843 5.556332 5.626990 6.603276 7.519562 3.495309 4.846334 2.605942 4.989450 1.505488 8.817185 4.940675 3.777285 2.638346 6.852895 0.000000 4.191527 4.149388 6.696726 5.515614 6.999369 2.416509 7.229071 2.432622 2.479520 3.773955 4.449383 5.644008 5.350922 5.077218 5.524687 6.413468 6.782948 7.339171 5.446329 2.772203 8.477169 8.553803 1.373472 7.359780 0.000000 4.999986 3.672493 7.319753 6.727252 6.252445 1.266234 6.424130 2.845449 1.427704 4.317889 5.158432 6.480919 6.299130 4.182173 4.505096 5.624699 5.924133 6.648051 6.652343 2.386070 7.729638 7.863450 2.467492 6.769226 1.489290 0.000000 5.202056 5.656467 7.797074 5.854204 8.313972 2.886419 8.709431 3.831685 3.850854 5.032861 5.520701 6.591659 6.199331 6.539154 6.904155 7.900647 8.197115 8.817310 5.933542 4.278290 9.973227 10.051380 2.532143 8.768244 1.507230 2.568592 0.000000 2.123928 2.200831 2.938590 4.900484 5.491098 5.994097 4.627047 2.086368 3.879296 1.100312 2.204234 2.859839 2.982263 3.656485 4.475622 4.029612 4.756955 4.578751 4.307226 2.566538 5.420702 5.404106 3.377849 4.874836 4.514301 4.758058 5.884566 0.000000 2.829725 4.354777 3.435135 4.376610 6.476275 6.057735 7.338658 2.669310 4.763414 2.188886 1.105407 2.190461 2.864287 5.754511 6.835396 6.370412 7.537045 6.660587 3.274402 3.839165 8.133279 7.777005 2.804203 6.280867 3.980596 4.892799 4.838891 3.091895 0.000000 3.355683 3.673725 2.685185 5.536352 5.178000 6.629150 6.183881 3.030282 4.849345 2.209542 1.102709 2.220515 3.397234 4.929315 6.199584 5.174162 6.683647 5.193184 4.396698 3.740269 6.774441 6.247215 3.843679 4.734661 4.968426 5.444663 6.119932 2.461643 1.791262 0.000000 3.340745 5.875457 2.132419 4.113089 7.895399 8.379324 8.326218 4.566505 6.882974 3.385486 2.215342 1.108935 2.215086 7.315583 8.341908 7.564825 8.656511 7.628517 2.679292 5.751225 8.838395 8.449015 4.898551 7.300103 6.207751 7.165880 6.984416 3.928086 2.445749 2.750189 0.000000 2.110930 5.497462 2.388195 2.770309 8.639681 8.338061 7.554166 4.400172 6.691537 3.118746 3.294310 2.183381 1.103493 6.955428 7.508500 7.231224 7.538764 7.634519 2.189894 5.500588 8.123561 8.178623 4.910420 7.863466 6.246493 7.101845 7.135163 3.355255 3.897214 4.118437 2.831895 0.000000 5.904680 2.114752 6.871506 8.529836 3.093657 4.359469 3.265941 3.889163 2.467484 4.661620 5.445602 6.749611 7.068158 1.099303 2.232557 2.210909 3.425595 3.159356 8.107677 2.570433 4.406295 4.366256 4.831704 3.528159 4.832879 3.784593 6.220032 4.256133 5.809961 5.089711 7.622082 7.582101 0.000000 6.939444 3.424882 8.282909 9.428561 4.993325 5.066452 2.901111 5.269190 3.589426 6.041317 7.192796 8.294475 8.268234 2.170964 1.104154 2.922131 2.199843 4.202709 9.324801 3.921228 4.154796 4.799452 6.147975 5.191530 5.997896 4.782028 7.290190 5.490006 7.647883 7.030961 9.293251 8.577444 2.401593 0.000000 5.454310 2.623880 7.236752 7.796874 5.691751 4.455760 3.287402 4.028813 2.769035 4.798331 6.148172 7.130579 6.859342 2.213589 1.099768 3.308200 2.236879 4.711904 7.835009 2.873453 4.658716 5.371964 4.869250 5.678042 4.860468 3.904391 6.172507 4.346382 6.594007 6.233845 8.159786 7.146632 2.771959 1.777197 0.000000 5.722063 3.360596 6.733984 8.137415 6.120571 6.816084 2.129973 5.138467 4.814538 5.220983 6.528802 7.112121 6.867021 3.054969 2.224689 3.031803 1.105546 4.185666 8.120834 4.310526 3.108284 4.205683 6.302119 5.530549 6.728733 6.068932 8.126387 4.359012 7.301388 6.532282 8.212755 6.795559 4.092392 3.078296 2.459564 0.000000 7.342851 4.348036 8.301310 9.802209 6.111088 7.161875 2.140816 6.364844 5.408496 6.678454 7.917184 8.669659 8.537913 3.389432 2.230205 3.237901 1.103326 4.336450 9.772165 5.262240 2.984199 4.202880 7.461234 5.747650 7.635799 6.675928 8.998428 5.848671 8.624157 7.781084 9.749330 8.538731 4.182657 2.406723 2.847104 1.795547 0.000000 2.762447 6.144582 4.146784 2.130005 9.022877 7.259863 9.053626 4.086778 6.342265 3.496780 3.109912 2.768417 2.183743 7.660446 8.383780 8.360171 8.960018 8.834376 1.114194 5.487652 9.885115 9.776225 3.697524 8.703358 4.854831 6.156531 5.209386 4.466410 2.680696 4.145711 2.683505 3.106683 7.890540 9.288367 7.870229 8.446097 10.001846 0.000000 3.406375 7.132237 3.917549 2.057039 10.040202 8.875136 9.685163 5.378086 7.739405 4.418387 4.023009 2.953460 2.181717 8.664072 9.328356 9.151815 9.640506 9.531120 1.103567 6.734516 10.353337 10.276706 5.270553 9.485334 6.502151 7.726428 6.922608 5.130270 3.975807 4.978551 2.705258 2.497752 9.062851 10.323241 8.854599 8.981478 10.667972 1.802586 0.000000 8.037470 5.277846 7.772661 10.634489 5.751076 9.298090 2.171916 7.463264 7.167862 7.247256 8.103170 8.594883 8.828766 4.521794 4.372586 3.313067 3.042577 3.382703 10.290695 6.595485 1.087586 2.272315 8.806435 4.812340 9.327954 8.580439 10.814223 6.190141 9.029809 7.692637 9.596679 8.653375 5.369587 4.749344 5.232930 3.341778 3.060174 10.626536 10.981238 0.000000 8.269810 5.448519 7.209726 10.976695 4.193133 9.647416 3.297183 7.534511 7.464296 7.178952 7.533649 8.095159 8.798053 4.816138 5.491852 3.333764 4.750652 2.261693 10.280454 6.786150 2.226759 1.089938 8.897944 3.007262 9.510001 8.861441 11.002866 6.190615 8.432733 6.798823 8.912531 8.774321 5.345732 5.845101 6.461363 5.191056 5.151616 10.462622 10.867080 2.748952 0.000000 2.593009 4.435603 5.090299 3.572458 7.538196 4.568649 7.619221 2.115500 3.879971 2.636491 3.018675 3.845812 3.412222 5.795119 6.416353 6.843276 7.337355 7.582128 3.307720 3.358489 8.700194 8.697111 1.092410 7.544425 2.168644 3.485638 2.806315 3.679073 2.467499 3.889430 4.299642 4.397765 5.835213 7.163877 5.808113 7.028082 8.322326 2.693007 4.342795 9.518161 9.554438 0.000000 3.986871 5.197074 0.990684 5.716524 6.664988 8.885877 6.842331 4.905781 6.919213 3.543425 2.731911 2.030031 3.285786 6.402082 7.493072 6.191645 7.473223 5.967461 4.514842 5.650574 7.049086 6.540946 5.814324 5.716875 7.104786 7.646555 8.232203 3.368265 3.638518 2.526484 2.411500 3.369931 6.880899 8.459962 7.591580 7.079965 8.531009 4.779323 4.651957 7.750042 6.840839 5.619271 0.000000 6.152718 3.606392 5.221423 8.813207 2.037018 7.338531 4.198545 5.003045 5.288968 4.756575 4.639050 5.596610 6.609485 3.642386 5.108526 3.006453 5.334842 2.173142 7.877147 4.530921 4.365376 3.321245 6.182805 1.104306 6.825184 6.441990 8.210572 4.162336 5.298003 3.692298 6.240603 7.001552 3.706979 5.614798 5.780530 5.701817 6.226916 7.741321 8.503799 5.399994 3.700992 6.769268 4.724570 0.000000 7.814491 4.972776 6.670926 10.507993 2.142636 8.633270 4.400395 6.682157 6.639325 6.461497 6.398621 7.244439 8.261022 4.540351 5.805770 3.482449 5.773156 2.151780 9.588773 6.032147 4.103308 2.755637 7.886321 1.110280 8.432612 7.868248 9.827324 5.750404 7.081990 5.438247 7.870152 8.540930 4.593362 6.106924 6.689439 6.310764 6.443573 9.504373 10.177575 5.026670 2.696993 8.526561 6.097025 1.792228 0.000000 2.275813 5.894482 4.894588 0.993678 9.585951 6.983333 8.492968 4.058627 6.051985 3.655001 4.260641 3.955451 2.522971 7.341717 7.611008 8.133982 8.045949 8.907763 1.995674 5.266561 9.423886 9.672687 3.777544 9.187388 4.798305 5.926960 5.233519 4.377838 4.239677 5.344022 4.427964 2.888240 7.781472 8.554554 6.891513 7.341508 8.968215 2.481101 2.865795 9.995567 10.480461 3.048991 5.786326 8.399680 10.080991 0.000000 6.060448 6.129269 8.416344 6.797119 8.270101 2.856172 9.150024 4.469275 4.185599 5.705977 6.018549 7.200233 6.994611 6.874701 7.342410 8.235223 8.724472 9.075832 6.739722 4.768393 10.401292 10.380824 3.260203 8.888250 2.156212 2.846803 1.105163 6.539230 5.254353 6.478246 7.516753 7.981614 6.387844 7.610833 6.707770 8.773692 9.507893 5.914787 7.685961 11.293186 11.306805 3.589931 8.748402 8.360046 9.923765 6.235350 0.000000 4.982214 6.165254 7.551390 5.170739 8.919271 3.975199 9.313435 4.076462 4.654678 5.033407 5.354590 6.241614 5.776023 7.220390 7.648796 8.506964 8.843080 9.360894 5.267312 4.829584 10.530265 10.576008 2.671956 9.266445 2.176805 3.512056 1.103940 6.001838 4.570375 6.076760 6.507406 6.734708 6.985890 8.137997 6.907703 8.668629 9.697234 4.479321 6.184949 11.363956 11.493943 2.488754 8.029876 8.603829 10.295793 4.682727 1.799395 0.000000 5.738547 6.117352 8.549498 6.244074 8.969318 2.848940 8.992479 4.461813 4.169009 5.703681 6.385028 7.394436 6.836053 6.888628 7.013472 8.309803 8.311784 9.343523 6.551260 4.753289 10.308463 10.519913 3.256194 9.432306 2.156128 2.838572 1.105140 6.479309 5.790628 7.020505 7.853075 7.687486 6.607559 7.332879 6.174818 8.221685 9.019905 5.935111 7.558194 11.087259 11.516226 3.570555 9.050448 8.952886 10.517215 5.545670 1.764576 1.798279 0.000000 8.151725 4.611606 7.927673 10.869335 0.991440 7.103404 4.291335 6.391191 5.493881 6.724250 6.923606 8.129686 8.942941 3.677294 4.838727 3.186338 5.317803 2.620284 10.119165 5.382074 4.544206 3.667524 7.399834 2.021611 7.543094 6.638819 8.852823 6.179263 7.366751 6.101248 8.819331 9.404666 3.221444 4.746598 5.735727 6.149303 5.850449 9.869704 10.895852 5.533182 4.100539 8.258924 7.534260 2.865094 2.472418 10.285474 8.791138 9.537401 9.425544 0.000000 C18H23N3O6 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 0 354.20909999999975 AuxInfo=1/0/N:27,22,15,21,17,11,23,24,19,25,18,12,14,13,10,16,26,20,9,7,8,5,4,3,6,1,2/CRV:2.3,4.3,7.3,10.3,11.3,16.3,17.3,18.3,19.2,25.1/rA:50OOOOOO1NNN2CCCCCCC3CC3CC3C3C3C3CC3C3CHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s1s8;s10;s3s11;s1s12;s2;s14;s7s14;s7s15;s16;s4s13;s2s8s9;s7;s18s21;s8;s5s18;s23;s6s9s25;s25;s10;s11;s11;s12;s13;s14;s15;s15;s17;s17;s19;s19;s21;s22;s23;s3;s24;s24;s4;s27;s27;s27;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2251301 0.1237282 0.0962016 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= 21736 NPrTT= 111321 LenC2= 18145 LenP2D= 54965. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 316 RedAO= T EigKep= 1.02D-03 NBF= 316 NBsUse= 316 1.00D-06 EigRej= -1.00D+00 NBFU= 316 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= 302 303 303 303 303 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -1313.10249797719 -1312.31383360700 0.788664370190 -1313.12556498149 -0.811731374492 -1313.54178185521 -0.416216873717 -1313.60229169999 -0.060509844780 -1313.62844048648 -0.026148786488 -1313.63046033716 -0.002019850682 -1313.63089397035 -0.000433633194 -1313.63096238333 -0.000068412977 -1313.63109756849 -0.000135185155 -1313.63110028399 -0.000002715507 -1313.63110039552 -0.000000111530 -1313.63110468772 -0.000004292201 -1313.63110486776 -0.000000180040 -1313.63110487278 -0.000000005020 -1313.63110487312 -0.000000000332 -1313.63110487315 -0.000000000032 -1313.63110487312 0.000000000030 -1313.63110487 18 1.307648513538e+03 -8.207569811383e+03 3.017252364336e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 322534 IEndB= 322534 NGot= 402653184 MDV= 402447463 LenX= 402447463 LenY= 402347166 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652364 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= 710000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.16D-14 1.00D-09 XBig12= 5.22D+02 1.55D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.16D-14 1.00D-09 XBig12= 3.03D+02 3.02D+00. 150 vectors produced by pass 2 Test12= 2.16D-14 1.00D-09 XBig12= 9.01D-01 5.95D-02. 150 vectors produced by pass 3 Test12= 2.16D-14 1.00D-09 XBig12= 4.15D-04 1.33D-03. 106 vectors produced by pass 4 Test12= 2.16D-14 1.00D-09 XBig12= 8.11D-08 3.22D-05. 9 vectors produced by pass 5 Test12= 2.16D-14 1.00D-09 XBig12= 8.34D-12 2.16D-07. 3 vectors produced by pass 6 Test12= 2.16D-14 1.00D-09 XBig12= 3.15D-15 3.57D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-14 Solved reduced A of dimension 718 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 238.53 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.389 -29.256 267.446 -9.780 -2.048 187.745 386.178 -38.505 524.776 -17.763 5.170 330.205 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10664.900S 2017-09-13T07:30:52.000+02:00 -18.81301 -18.79278 -18.78820 -18.76409 -18.75708 -18.72171 -14.07986 -14.05669 -13.99499 -10.04260 -10.01422 -9.98959 -9.98959 -9.97771 -9.97213 -9.96314 -9.96126 -9.95629 -9.94950 -9.93660 -9.93231 -9.93179 -9.92625 -9.91878 -9.90765 -9.89977 -9.89329 -1.00818 -0.97907 -0.95320 -0.93483 -0.93059 -0.92420 -0.91946 -0.90723 -0.83281 -0.76861 -0.74674 -0.74085 -0.72560 -0.71160 -0.66861 -0.65602 -0.64555 -0.63405 -0.60362 -0.59818 -0.59052 -0.57189 -0.55501 -0.54717 -0.53040 -0.50930 -0.50547 -0.49234 -0.48699 -0.48161 -0.46676 -0.45883 -0.45024 -0.44157 -0.44054 -0.43294 -0.42890 -0.41313 -0.40154 -0.39751 -0.39634 -0.38981 -0.38530 -0.38395 -0.37645 -0.37484 -0.36797 -0.36354 -0.36059 -0.35630 -0.35500 -0.35091 -0.34647 -0.33928 -0.33039 -0.32656 -0.32503 -0.31956 -0.30689 -0.29993 -0.29812 -0.28545 -0.27790 -0.25104 -0.24294 -0.23847 -0.22964 -0.22598 -0.22322 -0.21176 -0.20477 -0.19586 -0.18805 -0.06491 -0.04571 -0.03324 0.00682 0.01285 0.01864 0.04463 0.05081 0.05584 0.06185 0.06617 0.07075 0.07705 0.07839 0.08316 0.08754 0.09181 0.09622 0.10077 0.10736 0.10915 0.11399 0.11579 0.12515 0.12894 0.13400 0.13695 0.13810 0.14138 0.14304 0.14847 0.15399 0.15834 0.16629 0.17101 0.17362 0.17493 0.17859 0.17982 0.18079 0.18578 0.19671 0.19932 0.20046 0.20545 0.21783 0.21862 0.22327 0.22686 0.23298 0.24067 0.24353 0.25056 0.25703 0.26222 0.26518 0.27386 0.27617 0.28761 0.29081 0.29265 0.29705 0.31025 0.31352 0.31521 0.31699 0.32445 0.33134 0.33563 0.33748 0.34257 0.34480 0.34685 0.35404 0.35648 0.36069 0.36397 0.37016 0.37503 0.37749 0.38653 0.38932 0.39508 0.40067 0.40807 0.40946 0.41760 0.42225 0.42410 0.43403 0.43940 0.44230 0.45448 0.45911 0.46973 0.47926 0.49094 0.50104 0.50822 0.51082 0.52126 0.52574 0.53976 0.54818 0.55315 0.57231 0.58386 0.58496 0.60166 0.61356 0.62561 0.63019 0.63929 0.65718 0.66953 0.68179 0.68654 0.69186 0.69953 0.72228 0.73197 0.75257 0.76685 0.78203 0.79455 0.80532 0.80873 0.81984 0.82760 0.83234 0.84601 0.84970 0.85629 0.87070 0.87872 0.88136 0.88925 0.89491 0.91101 0.91522 0.93096 0.94275 0.94895 0.95542 0.95699 0.97029 0.98505 0.99443 1.00238 1.02357 1.02685 1.03120 1.04603 1.04799 1.06928 1.07188 1.07714 1.08195 1.09485 1.10391 1.11087 1.12403 1.12865 1.13457 1.14728 1.16087 1.17387 1.18145 1.18328 1.20635 1.24116 1.25746 1.25819 1.28657 1.29554 1.31157 1.35255 1.38625 1.39867 1.46322 1.48375 1.51598 1.52491 1.62067 1.65919 1.70845 1.72785 1.79312 1.81832 22.33307 22.38087 22.41359 22.42351 22.48657 22.49961 22.53842 22.53911 22.55234 22.58302 22.60121 22.62016 22.62183 22.62544 22.63721 22.68130 22.73273 22.76947 31.48026 31.49644 31.55954 41.47776 41.47821 41.49546 41.54186 41.55098 41.58271 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 O O O O O O N N N 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 -0.304648 -0.297566 -0.439620 -0.435972 -0.443012 -0.233434 -0.183691 -0.180560 -0.055563 0.008473 -0.561516 -0.136591 -0.072831 -0.128563 -0.480737 0.343448 -0.377611 0.115050 -0.332900 0.235315 -0.242180 -0.419024 -0.242493 -0.452708 0.200954 -0.070817 -0.769714 0.291150 0.245795 0.270044 0.229658 0.281943 0.300887 0.249618 0.267636 0.247491 0.237461 0.176508 0.225196 0.255087 0.253051 0.269290 0.343530 0.214406 0.200143 0.360774 0.248566 0.204701 0.249872 0.335703 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O O O O O O N N N C C C C C C C C C C C C C C C C C C -0.304648 -0.297566 -0.096090 -0.075198 -0.107309 -0.233434 -0.183691 -0.180560 -0.055563 0.299624 -0.045677 0.093067 0.209111 0.172324 0.036517 0.343448 0.107340 0.115050 0.068804 0.235315 0.012907 -0.165973 0.026797 -0.038159 0.200954 -0.070817 -0.066574 0.00000 6.64898078e-01 -2.34001363e+00 3.22976277e-01 2.60388945e+02 -2.92556078e+01 2.67446159e+02 -9.77976599e+00 -2.04815074e+00 1.87744583e+02 -9.6675 -6.5885 -0.0004 0.0003 0.0007 6.0634 12.1584 17.1725 24.1291 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3477 17.0852 24.0842 29.1513 40.7597 47.4510 52.1324 72.1058 93.7160 102.8449 116.5169 124.8689 130.7823 137.4352 151.1074 173.5062 175.2313 198.0949 230.0361 236.7748 270.6891 280.7568 299.1017 320.0898 328.0262 337.9942 347.3176 358.6544 381.1928 386.8735 444.9789 450.9201 467.3915 472.8966 481.3782 513.8010 525.4535 529.4609 577.1088 599.6318 616.4689 630.0291 646.2988 683.8032 692.3310 699.1161 708.6895 732.1558 747.0178 754.2669 764.3938 788.5501 808.4734 837.1893 838.9958 858.3000 863.4777 872.8467 887.6562 913.9528 923.2277 929.9731 957.7170 963.6363 968.8540 984.1395 1009.5167 1012.5417 1015.8338 1021.2678 1047.2299 1054.1206 1056.6529 1060.0256 1060.5068 1074.4536 1095.0570 1127.1085 1134.3749 1160.1316 1170.9125 1175.0182 1179.6802 1181.6524 1191.2470 1199.6389 1214.4742 1235.5131 1253.2056 1261.9319 1270.8165 1282.8107 1287.8636 1292.8875 1300.2683 1301.7782 1314.3694 1321.2907 1329.3189 1334.3008 1354.4370 1360.2308 1373.6216 1376.3525 1388.1903 1402.2942 1403.3986 1423.8154 1436.9453 1444.9994 1453.8459 1454.8536 1461.6504 1465.2068 1467.1156 1472.3202 1493.8345 1508.4933 1585.5830 1590.3254 1653.8326 2923.7351 2963.9549 2985.2650 2986.9919 3006.5340 3018.3582 3036.4068 3046.4255 3056.3001 3068.2033 3071.7975 3071.9970 3081.6638 3091.6279 3098.0997 3100.2253 3119.5384 3171.2186 3201.6557 3238.0815 3526.8893 3550.2783 3564.8691 5.7096 5.6135 6.1366 5.2752 6.4405 5.2931 4.1176 3.8242 4.1491 4.1536 3.2009 2.7998 2.4912 1.6467 4.1279 4.2256 2.4864 7.3652 4.0410 3.1495 3.5075 3.6449 2.9013 2.3390 2.1290 2.2806 3.9576 1.8528 4.3338 3.7066 3.1317 3.6731 2.8970 1.2945 3.3121 5.2088 3.1323 4.8162 6.2399 4.1143 4.0123 3.6209 4.5748 9.6064 4.4257 4.6994 3.5769 1.3866 4.7905 7.1722 3.6679 5.0291 3.7104 1.3758 3.8005 2.7758 1.4072 2.8648 3.7437 2.4163 3.4586 3.5070 2.5694 2.1985 2.8188 2.6787 1.9483 3.1932 2.6420 2.2662 1.4908 2.6605 1.7459 2.1555 1.5937 3.1854 2.3505 4.4531 1.3394 1.5509 1.2605 1.1456 1.4016 1.5620 1.5037 2.2729 1.4478 1.3713 1.7634 1.6667 2.8747 1.8334 1.2649 1.3718 1.3474 1.4062 1.4653 1.2972 1.2016 2.1556 1.8302 1.9281 1.4464 1.4876 1.3532 1.2652 5.0162 2.2014 4.5569 1.0442 1.1003 1.7306 1.4590 1.0914 1.0915 1.1023 1.2293 8.9522 8.6953 10.8058 6.6239 1.0700 1.0666 1.0360 1.0839 1.0606 1.0648 1.0679 1.0961 1.0859 1.0969 1.1022 1.0932 1.0949 1.1010 1.0942 1.0887 1.0999 1.0936 1.0928 1.1038 1.0654 1.0661 1.0662 0.0003 0.0010 0.0021 0.0026 0.0063 0.0070 0.0066 0.0117 0.0215 0.0259 0.0256 0.0257 0.0251 0.0183 0.0555 0.0749 0.0450 0.1703 0.1260 0.1040 0.1514 0.1693 0.1529 0.1412 0.1350 0.1535 0.2813 0.1404 0.3710 0.3269 0.3653 0.4400 0.3729 0.1706 0.4522 0.8102 0.5095 0.7955 1.2245 0.8716 0.8984 0.8468 1.1259 2.6465 1.2499 1.3533 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