Gaussian 09 GINC-KIMIK2027 CBGUSER 000216248 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.25369999999975 0 1 AuxInfo=1/0/N:21,22,17,18,23,24,19,20,26,27,8,7,11,16,14,10,25,15,9,12,13,28,5,6,4,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:53OO1ONNNCCC3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s7;s8;s4;s4;s9;s5s12;s5s9;s10;s1s11;s12;s13;s15;s15;s17;s18s21;s19;s20;s23s24;s25;s26;s2s6s27;s7;s7;s8;s8;s10;s10;s11;s11;s14;s5;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s26;s27;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3142.inp" -scrdir="/scratch/" chk=000216248.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000216248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 16 49 28 6 53 7 10 11 13 14 38 28 52 8 29 30 9 31 32 12 14 15 33 34 16 35 36 13 17 18 37 19 20 39 40 21 41 22 42 23 43 24 44 22 45 46 25 47 25 48 26 27 50 28 51 1.4442 0.9738 1.2183 1.4111 1.0208 1.499 1.5016 1.4951 1.402 1.4141 0.9997 1.4415 1.0221 1.5434 1.1144 1.1105 1.4859 1.1109 1.1105 1.4466 1.3866 1.5107 1.1133 1.1171 1.5375 1.1112 1.1128 1.4377 1.4067 1.4104 1.0746 1.4025 1.4042 1.1029 1.1031 1.3851 1.0876 1.3833 1.0846 1.3942 1.0947 1.3954 1.0884 1.4197 1.0875 1.0895 1.4051 1.0909 1.4054 1.0894 1.4696 1.3425 1.0992 1.4748 1.0941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 6 7 7 10 13 13 14 3 3 28 4 4 4 8 8 29 7 7 7 9 9 31 8 8 12 4 4 4 15 15 33 4 4 4 16 16 35 9 9 13 5 5 12 5 5 9 10 10 19 1 1 1 11 11 39 12 12 21 13 13 22 15 15 23 15 15 24 17 17 22 18 18 21 19 19 25 20 20 25 23 23 24 25 25 27 26 26 28 2 2 6 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 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 25 25 25 26 26 26 27 27 27 28 28 28 49 53 10 11 11 14 38 38 28 52 52 8 29 30 29 30 30 9 31 32 31 32 32 12 14 14 15 33 34 33 34 34 16 35 36 35 36 36 13 17 17 12 18 18 9 37 37 19 20 20 11 39 40 39 40 40 21 41 41 22 42 42 23 43 43 24 44 44 22 45 45 21 46 46 25 47 47 25 48 48 24 26 26 27 50 50 28 51 51 6 27 27 110.2134 105.1446 111.857 111.9479 110.6563 108.3441 126.0982 125.5346 112.8953 103.7775 119.1686 110.0375 109.1248 112.7816 108.6775 109.6051 106.4803 112.3365 108.7951 110.0007 109.6007 110.1629 105.7203 126.1856 126.3793 107.4329 111.37 112.5753 107.6857 110.5171 108.1512 106.2725 107.4191 114.3992 111.0728 109.7192 108.6861 105.4435 107.0138 134.0908 118.8948 107.6894 130.2893 122.0207 109.5197 121.4097 129.0674 120.9513 119.5279 119.5194 103.5326 109.0392 109.5009 112.6767 111.9808 109.8778 118.9285 119.7933 121.2781 117.1881 121.0143 121.7961 120.3252 119.5013 120.1351 120.22 120.2913 119.4882 121.3768 119.9925 118.6291 121.5904 119.7141 118.6931 120.207 119.693 120.0985 120.2088 119.7378 120.044 119.4497 120.9221 119.6249 123.0877 116.0137 120.8921 120.7623 121.9357 117.3018 118.3933 126.7034 114.4983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 49 49 49 53 53 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 14 14 38 38 13 13 38 38 3 3 52 52 4 4 4 29 29 29 30 30 30 7 7 31 31 32 32 8 8 14 14 8 8 12 12 4 4 33 33 34 34 4 4 4 35 35 35 36 36 36 9 9 17 17 9 9 13 13 5 5 12 12 10 10 20 20 10 10 19 19 12 12 41 41 13 13 42 42 15 15 43 43 15 15 44 44 17 17 45 45 19 19 47 47 20 20 48 48 23 23 24 24 25 25 50 50 26 26 51 51 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 16 16 16 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 28 28 28 28 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 11 39 40 28 52 8 29 30 8 29 30 15 33 34 15 33 34 16 35 36 16 35 36 12 18 12 18 9 37 9 37 2 27 2 27 9 31 32 9 31 32 9 31 32 12 14 12 14 12 14 13 17 13 17 5 37 5 37 19 20 19 20 19 20 1 39 40 1 39 40 1 39 40 5 18 5 18 21 41 21 41 22 42 22 42 23 43 23 43 24 44 24 44 22 45 22 45 21 46 21 46 25 47 25 47 25 48 25 48 18 46 18 46 24 26 24 26 23 26 23 26 27 50 27 50 28 51 28 51 2 6 2 6 -177.512 62.3195 -57.9315 -51.8916 177.6955 -154.8749 -35.7144 82.4043 80.2755 -160.564 -42.4453 64.1468 -60.6227 -177.4359 -170.2899 64.9406 -51.8725 -143.7005 94.2518 -24.9667 90.7873 -31.2604 -150.4789 -0.0778 -179.8107 -178.4023 1.8649 0.0418 179.4518 178.3781 -2.2119 21.8877 -164.9256 144.0139 -42.7993 72.1869 -166.2836 -50.9144 -47.2465 74.283 -170.3479 -163.2414 -41.7119 73.6573 74.9924 -104.3907 -46.0757 134.5412 -161.9973 18.6196 -179.538 0.1661 -0.0585 179.6455 179.4895 0.138 0.0113 -179.3401 33.7367 -146.6939 159.6523 -20.7783 -84.4008 95.1686 -179.8448 -62.1861 62.2885 -54.9289 62.7298 -172.7956 59.8957 177.5544 -57.971 0.0839 179.8436 -179.6733 0.0864 -179.7495 0.2877 -0.0727 179.9644 179.7827 -0.6597 0.0829 179.6405 -177.8011 -0.0511 2.6295 -179.6205 179.0831 -0.6737 -1.3413 178.9019 -0.1073 -179.6467 179.855 0.3156 -0.2664 179.162 -179.8203 -0.3919 -1.4398 178.1222 -179.1755 0.3865 -1.133 179.9835 178.6257 -0.2578 0.2887 -179.1453 179.8343 0.4002 -1.0379 178.3001 179.4018 -1.2602 2.3218 -177.0249 -178.7981 1.8552 -40.2155 140.7066 139.1214 -39.9565 -179.44 0.7279 -0.4057 179.7622 -14.4325 173.0469 165.4071 -7.1135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 290 318 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= 19944 LenP2D= 61232. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.17D-04 NBF= 330 NBsUse= 330 1.00D-06 EigRej= -1.00D+00 NBFU= 330 Using GEDIIS/GDIIS optimizer. local minimum Step number 16 out of a maximum of 290 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00110 0.00259 0.00277 0.00310 0.00443 0.00688 0.00806 0.01040 0.01082 0.01110 0.01216 0.01249 0.01485 0.01585 0.01600 0.01710 0.01755 0.01762 0.01838 0.01905 0.01948 0.01983 0.02007 0.02014 0.02033 0.02067 0.02077 0.02081 0.02097 0.02110 0.02129 0.02136 0.02157 0.02187 0.02226 0.02258 0.02389 0.02842 0.03178 0.04134 0.04265 0.04812 0.05021 0.05427 0.05455 0.05486 0.05615 0.05822 0.06021 0.06486 0.09009 0.09452 0.09765 0.10193 0.10847 0.12677 0.13084 0.13145 0.13397 0.13746 0.14818 0.15887 0.15956 0.15988 0.15995 0.15999 0.16000 0.16001 0.16002 0.16004 0.16009 0.16034 0.16202 0.16397 0.16989 0.18582 0.19465 0.21183 0.21921 0.21949 0.22005 0.22108 0.22141 0.22380 0.22541 0.22592 0.22902 0.23015 0.23164 0.24012 0.24157 0.24444 0.24585 0.24845 0.25235 0.25807 0.26353 0.27677 0.28775 0.30520 0.31631 0.31867 0.32162 0.32239 0.32325 0.32410 0.32488 0.32511 0.32560 0.32672 0.33083 0.33366 0.33402 0.33770 0.33882 0.34202 0.34358 0.34709 0.34814 0.34833 0.34940 0.34997 0.35101 0.35167 0.35224 0.35476 0.35872 0.36425 0.36817 0.36917 0.39168 0.40281 0.41201 0.41351 0.41581 0.41772 0.42205 0.42251 0.43325 0.43949 0.43994 0.44932 0.45201 0.45395 0.45794 0.46784 0.46988 0.47074 0.47739 0.49964 0.52706 0.57002 0.94638 RFO step: Lambda=-1.01952013D-06. 1 2 3 0.00221572 0.00001170 0.00000000 0.00001014 0.00000961 0.00000961 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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-0.00007 -0.00012 0.00017 -0.00020 0.00019 -0.00017 0.00000 0.00015 -0.00004 0.00012 -0.00018 -0.00035 0.00028 0.00011 -0.00128 -0.00126 -0.00028 -0.00026 0.00133 0.00121 0.00033 0.00021 0.00013 0.00009 -0.00002 -0.00006 -0.00018 -0.00003 -0.00001 0.00014 0.00011 0.00047 0.00009 0.00046 -0.00022 0.00008 -0.00009 0.00021 -0.00002 -0.00018 0.00002 -0.00013 0.00001 0.00023 -0.00036 -0.00015 0.00004 -0.00016 -0.00026 -0.00046 -0.00436 -0.00372 -0.00414 -0.00350 0.00036 -0.00041 -0.00028 -0.00105 0.00052 -0.00030 0.00126 0.00044 2.78377 1.86983 2.43649 2.70878 1.92533 2.80327 2.79847 2.80000 2.64493 2.65558 1.92214 2.61269 1.92271 2.94181 2.08779 2.11568 2.85025 2.09622 2.09119 2.75105 2.63429 2.88420 2.11745 2.09499 2.90181 2.10688 2.08545 2.72443 2.68457 2.66996 2.05768 2.68184 2.67839 2.09960 2.09696 2.66097 2.07103 2.66585 2.07157 2.65483 2.06809 2.66225 2.07368 2.69706 2.07027 2.07145 2.69403 2.07079 2.69268 2.07307 2.77208 2.58783 2.07848 2.77881 2.07470 1.91275 1.73742 1.97737 2.00021 1.96407 1.90362 2.19032 2.18873 2.04068 1.96858 2.27304 1.98890 1.87533 1.94409 1.89538 1.88984 1.86588 2.00164 1.86500 1.90928 1.91734 1.91502 1.84891 2.21464 2.21219 1.85615 1.99021 1.95368 1.87429 1.89927 1.89447 1.84531 1.94230 1.96347 1.91410 1.89801 1.88324 1.85924 1.87803 2.33304 2.07212 1.86797 2.27698 2.13823 1.91899 2.11147 2.25273 2.11221 2.10122 2.06949 1.85267 1.93595 1.94733 1.92856 1.90816 1.89125 2.07918 2.10613 2.09788 2.04876 2.12354 2.11084 2.10971 2.06171 2.11138 2.10572 2.08897 2.08849 2.11358 2.09053 2.07908 2.11451 2.08618 2.08240 2.11126 2.07501 2.09689 2.11304 2.09194 2.07798 2.05672 2.15235 2.07406 2.21776 2.04012 2.02523 2.10447 2.12267 2.05592 2.03853 2.21255 2.03209 3.10752 1.01196 -1.09844 -0.01046 -3.11157 -2.75110 -0.65039 1.38773 1.24573 -2.93676 -0.89863 1.21176 -0.95386 -2.97177 -2.76724 1.35033 -0.66759 -2.49967 1.64855 -0.41724 1.49073 -0.64424 -2.71003 0.00009 3.13675 -3.10857 0.02810 0.00395 -3.13607 3.11265 -0.02738 0.01255 -3.13257 3.10524 -0.03988 1.14990 -3.00405 -1.00993 -0.93952 1.18971 -3.09936 -2.95958 -0.83034 1.16377 1.27490 -1.84206 -0.82563 2.34060 -2.85152 0.31471 -3.11484 0.02568 0.00618 -3.13649 3.11483 -0.02850 -0.00623 3.13363 0.46284 -2.70383 2.65743 -0.50924 -1.62546 1.49105 -3.11727 -1.01691 1.06313 -0.94493 1.15543 -3.04772 1.06519 -3.11763 -1.03760 -0.00387 -3.14102 3.13861 0.00146 -3.14014 0.00075 0.00029 3.14117 -3.13879 -0.00867 -0.00279 3.12733 3.13810 -0.03339 0.02114 3.13284 -3.11834 0.02783 -0.00122 -3.13824 -0.00060 3.14065 -3.14150 -0.00024 0.00243 3.12908 -3.12778 -0.00113 -0.01751 3.11498 -3.12835 0.00414 -0.02266 3.14153 3.11436 -0.00463 -0.00080 -3.12748 3.14113 0.01445 -0.00610 3.12438 -3.13848 -0.00800 0.02605 -3.10495 -3.13797 0.01422 -0.12049 3.03436 3.00989 -0.11845 -3.14069 -0.01676 -0.01225 3.11167 -0.01741 3.12812 3.14119 0.00353 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000736 0.000051 0.009996 0.002217 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.365829e-06 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 23 24 24 25 26 26 27 27 16 49 28 6 53 7 10 11 13 14 38 28 52 8 29 30 9 31 32 12 14 15 33 34 16 35 36 13 17 18 37 19 20 39 40 21 41 22 42 23 43 24 44 22 45 46 25 47 25 48 26 27 50 28 51 1.4731 0.9894 1.2889 1.4337 1.0187 1.4836 1.4808 1.4817 1.3997 1.4053 1.0171 1.3827 1.0175 1.5566 1.1049 1.1195 1.5083 1.1093 1.1066 1.4558 1.394 1.5263 1.1205 1.1086 1.5355 1.1149 1.1036 1.4417 1.4206 1.4129 1.0889 1.4191 1.4173 1.111 1.1097 1.4081 1.0959 1.4107 1.0962 1.4049 1.0944 1.4087 1.0973 1.4272 1.0955 1.0962 1.4256 1.0958 1.4249 1.097 1.4669 1.3694 1.0999 1.4707 1.0979 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0001|-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 = -0.0001|-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 16 6 7 7 10 13 13 14 3 3 28 4 4 4 8 8 29 7 7 7 9 9 31 8 8 12 4 4 4 15 15 33 4 4 4 16 16 35 9 9 13 5 5 12 5 5 9 10 10 19 1 1 1 11 11 39 12 12 21 13 13 22 15 15 23 15 15 24 17 17 22 18 18 21 19 19 25 20 20 25 23 23 24 25 25 27 26 26 28 2 2 6 1 3 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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 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 25 25 25 26 26 26 27 27 27 28 28 28 49 53 10 11 11 14 38 38 28 52 52 8 29 30 29 30 30 9 31 32 31 32 32 12 14 14 15 33 34 33 34 34 16 35 36 35 36 36 13 17 17 12 18 18 9 37 37 19 20 20 11 39 40 39 40 40 21 41 41 22 42 42 23 43 43 24 44 44 22 45 45 21 46 46 25 47 47 25 48 48 24 26 26 27 50 50 28 51 51 6 27 27 109.5981 99.5689 113.2637 114.5969 112.5429 109.0697 125.494 125.4095 116.9142 112.7619 130.2366 113.9662 107.4523 111.3788 108.5793 108.3007 106.8975 114.6554 106.851 109.4231 109.8603 109.7318 105.9286 126.8881 126.7465 106.3523 114.0334 111.9357 107.4104 108.8121 108.5419 105.7169 111.28 112.5126 109.6495 108.7651 107.8969 106.5259 107.6025 133.6738 118.7237 107.0243 130.4656 122.5094 109.9504 120.9814 129.0681 121.0288 120.3849 118.5724 106.1548 110.9121 111.5712 110.511 109.3288 108.3568 119.1296 120.6754 120.195 117.3855 121.6795 120.9318 120.8788 118.1301 120.9685 120.6475 119.6865 119.6655 121.0981 119.7738 119.1281 121.1535 119.5197 119.3213 120.9667 118.8733 120.1578 121.0743 119.8606 119.053 117.8359 123.3303 118.8307 127.0752 116.8966 116.0246 120.5641 121.6329 117.7962 116.8368 126.7502 116.4125 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = 0.0001|-DE/DX = -0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001 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 49 49 49 53 53 10 10 10 11 11 11 7 7 7 11 11 11 7 7 7 10 10 10 14 14 38 38 13 13 38 38 3 3 52 52 4 4 4 29 29 29 30 30 30 7 7 31 31 32 32 8 8 14 14 8 8 12 12 4 4 33 33 34 34 4 4 4 35 35 35 36 36 36 9 9 17 17 9 9 13 13 5 5 12 12 10 10 20 20 10 10 19 19 12 12 41 41 13 13 42 42 15 15 43 43 15 15 44 44 17 17 45 45 19 19 47 47 20 20 48 48 23 23 24 24 25 25 50 50 26 26 51 1 1 1 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 16 16 16 6 6 7 7 7 7 7 7 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 14 14 14 14 28 28 28 28 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 13 13 13 13 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 22 22 22 22 25 25 25 25 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 11 39 40 28 52 8 29 30 8 29 30 15 33 34 15 33 34 16 35 36 16 35 36 12 18 12 18 9 37 9 37 2 27 2 27 9 31 32 9 31 32 9 31 32 12 14 12 14 12 14 13 17 13 17 5 37 5 37 19 20 19 20 19 20 1 39 40 1 39 40 1 39 40 5 18 5 18 21 41 21 41 22 42 22 42 23 43 23 43 24 44 24 44 22 45 22 45 21 46 21 46 25 47 25 47 25 48 25 48 18 46 18 46 24 26 24 26 23 26 23 26 27 50 27 50 28 51 28 51 2 6 2 178.0412 57.9618 -62.9418 -0.7538 -177.7067 -157.6549 -37.3067 79.4545 71.3684 -168.2834 -51.5222 69.5901 -54.4806 -170.0963 -158.4197 77.5097 -38.106 -143.2737 94.3733 -23.9824 85.4011 -36.9519 -155.3076 0.0692 179.7634 -178.1257 1.5685 0.1287 -179.7362 178.3254 -1.5394 0.9212 -179.3231 177.2398 -3.0045 65.7881 -172.2331 -57.9744 -53.926 68.0527 -177.6885 -169.6571 -47.6784 66.5804 73.0307 -105.4645 -47.296 134.2088 -163.3715 18.1333 -178.4373 1.503 0.3061 -179.7536 178.4774 -1.6718 -0.2683 179.5824 26.3433 -155.035 152.0769 -29.3014 -93.3344 85.2872 -178.6318 -58.2919 60.8881 -54.1395 66.2004 -174.6196 61.0371 -178.623 -59.443 -0.2314 -179.9556 179.8179 0.0937 -179.9166 0.0344 0.0184 179.9694 -179.8291 -0.4768 -0.1758 179.1765 179.8734 -1.8406 1.2274 179.5133 -178.744 1.525 -0.0889 -179.8199 -0.042 179.9412 -179.9932 -0.01 0.15 179.2845 -179.2075 -0.0729 -1.0093 178.4484 -179.2464 0.2112 -1.2861 179.9918 178.445 -0.2771 -0.0448 -179.1811 179.9719 0.8357 -0.3504 179.0008 -179.8011 -0.4499 1.4901 -177.8911 -179.7777 0.8411 -6.6541 174.069 172.691 -6.586 -179.9685 -0.9369 -0.6861 178.3455 -1.027 179.245 179.905 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25369999999975 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-0.6225 2.1403 5.1406 -190.5253 -166.1852 -144.1844 7.2911 9.4164 -5.7570 -23.5603 0.7798 22.7805 7.2911 9.4164 -5.7570 87.3495 41.6715 19.9754 0.7765 -39.7823 81.2672 44.8958 -18.4256 -12.3843 22.3872 -13250.6829 -3924.7982 -958.0826 -640.3769 12.2849 -595.8735 158.1673 -49.4746 154.5758 -2735.5374 -1846.3509 -708.9760 174.1655 15.8729 -139.9942 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25369999999975 AuxInfo=1/0/N:21,22,17,18,23,24,19,20,26,27,8,7,11,16,14,10,25,15,9,12,13,28,5,6,4,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:53OO1ONNNCCC3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s7;s8;s4;s4;s9;s5s12;s5s9;s10;s1s11;s12;s13;s15;s15;s17;s18s21;s19;s20;s23s24;s25;s26;s2s6s27;s7;s7;s8;s8;s10;s10;s11;s11;s14;s5;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s26;s27;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2572142 0.0920713 0.0755697 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= 314 314 314 314 314 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 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= 19585 LenP2D= 59562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.80D-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= 317 317 317 317 317 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1241.07768606112 -1241.05818820628 0.019497854834 -1241.39783667638 -0.339648470102 -1241.44438529992 -0.046548623536 -1241.54885325273 -0.104467952807 -1241.55457414035 -0.005720887621 -1241.55601011364 -0.001435973290 -1241.55636134760 -0.000351233966 -1241.55637517376 -0.000013826158 -1241.55653987426 -0.000164700496 -1241.55655105990 -0.000011185637 -1241.55654759410 0.000003465798 -1241.55655187195 -0.000004277857 -1241.55655199702 -0.000000125067 -1241.55655200289 -0.000000005869 -1241.55655200318 -0.000000000293 -1241.55655200309 0.000000000094 -1241.55655200317 -0.000000000085 -1241.55655200 18 1.236464136832e+03 -8.032706551034e+03 2.985661764815e+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. 1.82245847e+00 -2.44893476e-01 8.42046688e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 8 8 8 7 7 7 6 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 0.019015241 0.002712279 -0.008440125 -0.049395210 0.053636700 0.010028823 -0.043896797 0.002022953 0.012012266 0.001999215 0.007563870 -0.020224257 0.005198565 0.004041875 -0.021508217 0.023399152 0.010941060 -0.005709433 -0.005320305 0.002309010 0.002507842 0.008189890 -0.004218723 -0.007429239 0.000692004 -0.004678600 0.002998698 0.006681099 -0.003070935 0.012006038 -0.008619447 -0.007531145 0.012585682 0.004757412 -0.000133196 0.013422340 0.001071154 0.000393373 0.004478327 -0.013325274 -0.005239572 0.001543569 0.009053817 0.005229915 -0.004826236 0.005942875 -0.000188668 -0.007759509 0.011570777 0.003506115 -0.005480889 0.013837647 0.002376838 0.013993229 0.005064563 -0.006524673 0.008695989 0.000201082 0.002656059 -0.003045106 -0.012864630 -0.004338722 -0.003121177 -0.012841528 -0.002846635 -0.012608165 0.000882916 -0.005724307 0.004182028 -0.002748855 0.007811694 -0.001919725 -0.013530114 -0.000837894 0.001484226 0.012286580 0.020695911 -0.003144188 -0.014093867 -0.020950372 0.004384345 0.043736335 -0.053849564 -0.001892244 0.006237669 0.000584360 0.002709105 0.003318355 0.002668346 -0.002036963 0.000091529 0.001312792 -0.000446672 -0.002029372 0.001461571 -0.001620280 0.000063508 -0.000080912 -0.002575623 0.001611920 -0.003612057 -0.003550147 -0.002728670 0.002531092 0.000288629 -0.004462978 0.002491170 0.003958583 0.007905544 0.001784026 0.005489466 -0.002627515 -0.002121778 0.015726783 -0.008630411 0.001207281 -0.000522217 -0.007667152 -0.003841425 -0.001173890 0.000882409 0.000653198 -0.005835889 -0.004205253 -0.001703417 0.006310295 0.000628398 0.001547108 -0.001587084 0.003104782 0.003019811 -0.003957513 -0.002939106 -0.000633760 -0.005058282 -0.004655155 -0.002044428 0.001080378 -0.001832199 -0.000999912 0.001984642 -0.003897134 0.001842431 -0.002375864 0.006715525 0.002692873 0.012344858 -0.004284217 -0.003046980 -0.002220480 0.002588402 -0.000358551 -0.002100952 0.010294033 -0.002654090 0.001618416 0.009572795 -0.008463392 -0.013664190 0.053849564 0.011275328 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1241.58319238252 -1241.58323520671 -0.000042824185 -1241.58323496467 0.000000242039 -1241.58323735069 -0.000002386022 -1241.58351579027 -0.000278439581 -1241.58351582737 -0.000000037101 -1241.58351029297 0.000005534407 -1241.58352525125 -0.000014958278 -1241.58352552601 -0.000000274763 -1241.58352552835 -0.000000002341 -1241.58352552855 -0.000000000196 -1241.58352552860 -0.000000000057 -1241.58352552871 -0.000000000110 -1241.58352553 13 1.235460336233e+03 -7.891819085662e+03 2.915664493355e+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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0.011610 0.019201 0.028124 0.041039 0.044674 0.056864 0.068897 0.080263 0.086666 0.088139 0.097421 0.098768 0.102086 0.104397 0.106783 0.110857 0.115779 0.120809 0.124290 0.128126 0.131898 0.135680 0.138766 0.144939 0.147329 0.150846 0.155811 0.160180 0.162861 0.168357 0.175656 0.178893 0.182491 0.188168 0.189578 0.195817 0.202612 0.205065 0.205718 0.216895 0.220930 0.222645 0.229125 0.232730 0.239052 0.246424 0.249737 0.251935 0.264296 0.270241 0.271596 0.277627 0.280908 0.286868 0.290846 0.298887 0.299530 0.306373 0.313523 0.314680 0.324572 0.327430 0.333256 0.335711 0.337857 0.342379 0.344847 0.349693 0.353823 0.358382 0.364192 0.369401 0.371903 0.372980 0.375853 0.383390 0.387075 0.389135 0.392133 0.394433 0.396256 0.400697 0.406674 0.407378 0.420903 0.423312 0.426824 0.430603 0.431981 0.433691 0.443028 0.448071 0.453542 0.461735 0.464243 0.473701 0.477182 0.484111 0.487072 0.493337 0.508513 0.514939 0.524038 0.526169 0.536761 0.549398 0.555687 0.562041 0.564743 0.573126 0.588278 0.596699 0.599267 0.604053 0.611976 0.617381 0.621009 0.633021 0.634641 0.647152 0.651312 0.654603 0.665523 0.681576 0.687201 0.691772 0.699397 0.717837 0.732229 0.739463 0.753792 0.765439 0.771986 0.776310 0.779963 0.793830 0.805786 0.816632 0.827063 0.846744 0.857147 0.867259 0.878717 0.889849 0.903365 0.909061 0.914983 0.924644 0.927998 0.933840 0.950989 0.955820 0.964486 0.974027 0.980009 0.984219 0.998825 1.000233 1.010015 1.014914 1.035428 1.036535 1.058545 1.071128 1.084665 1.095093 1.113513 1.121681 1.124869 1.127746 1.155216 1.162522 1.177991 1.193652 1.202863 1.211813 1.227907 1.251945 1.267248 1.285666 1.293152 1.299415 1.317019 1.346614 1.348498 1.387649 1.402351 1.438593 1.444922 1.475211 1.496749 1.543232 1.583117 1.623208 1.647673 1.681680 22.301726 22.312045 22.446601 22.496571 22.511993 22.521951 22.563086 22.574623 22.577931 22.591268 22.610687 22.629179 22.648248 22.654375 22.674825 22.678076 22.691420 22.749112 22.750228 22.763524 22.797730 22.804492 31.432758 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1.411726 1.364458 1.643324 1.650653 2.832726 1.540671 1.483801 1.842087 1.232278 1.435663 1.146925 1.253246 1.208943 1.194468 1.350344 1.443573 1.308083 1.764150 1.483530 1.410764 1.277503 1.439205 1.472652 1.211426 1.453827 1.353444 1.325198 1.317690 1.311175 1.197426 1.311997 1.326922 1.351152 1.436224 1.400039 1.413858 1.344677 1.451383 1.646622 1.424434 1.407189 1.601507 1.349047 1.360718 1.365159 1.423236 1.455757 1.405792 1.633923 1.368043 1.456013 1.527720 1.633716 1.361729 1.406522 1.404656 1.412805 1.254874 1.455104 1.541011 1.528195 1.415305 1.444639 1.552810 1.626016 1.659907 1.639324 1.881834 1.779579 1.754937 2.047974 1.605301 1.690175 1.819486 1.954175 1.922707 2.023414 1.891237 2.096391 2.003478 1.836131 1.924301 2.139460 1.975693 1.707047 1.810090 1.944205 2.099868 2.235279 1.906275 1.795429 2.199006 1.863811 2.240413 2.039464 1.975310 2.023592 2.163241 2.078240 2.525174 2.263353 2.199791 2.090189 2.014165 1.926379 2.086757 1.944336 2.252647 2.262467 2.113205 1.994977 2.156524 2.359792 1.993406 2.141204 1.973861 2.393016 2.245076 1.995499 2.783119 2.208272 2.218133 2.613308 2.743640 2.535972 2.496445 2.204462 2.369090 2.370239 2.803030 2.421252 2.663311 2.212741 2.356534 2.531252 2.279135 2.445792 2.407236 2.602395 2.349483 2.504293 2.511291 3.013232 2.826313 2.536587 2.923146 2.743666 2.874311 2.989608 2.910629 2.867388 2.835941 2.849172 2.846477 2.843694 2.950070 2.737476 2.899831 2.837698 2.819011 2.916770 2.845289 2.849714 2.757130 2.604949 2.845293 2.734608 2.869091 2.789984 2.748375 2.796611 2.695527 2.672161 2.942289 2.686567 2.791933 2.944386 2.820185 2.718551 2.658695 2.788525 2.870020 2.887606 2.995134 3.265703 3.324063 2.954361 2.872907 2.811020 2.890487 2.964110 2.902491 2.978754 3.290446 3.249919 3.556102 3.717639 4.759322 4.495312 5.116322 57.410153 57.408509 57.406919 57.406427 57.407715 57.407366 57.395541 57.410435 57.404377 57.406170 57.402981 57.390762 57.398836 57.399679 57.393179 57.389931 57.396705 57.394868 57.392215 57.399278 57.382939 57.384217 80.072322 80.071883 80.071392 105.850240 105.852437 105.844795 1.235460336233D+03 PT16159.600S 2017-11-22T20:09:19.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 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 1.13231 0.85954 0.94219 0.90487 1.01457 1.34596 1.09724 0.28193 0.52054 0.34459 1.13243 0.85927 0.97026 0.83765 1.19579 1.18078 1.03669 0.32494 0.33925 0.37372 1.13248 0.85928 0.96239 0.92445 0.87450 1.28470 1.23158 0.20889 0.47198 0.45516 1.15950 0.83076 0.83397 0.79586 0.91205 0.92609 1.14152 0.08985 0.09624 0.35306 1.15911 0.83115 0.82474 0.72695 0.98802 1.14007 0.99809 0.15752 0.44492 0.14590 1.15954 0.83067 0.86346 0.77430 0.79721 1.01435 1.16612 0.07986 0.18713 0.43823 1.17436 0.81414 0.73091 0.65569 0.94423 0.82633 0.85047 0.21641 0.03004 0.13231 1.17423 0.81411 0.71970 0.69510 0.90592 0.87986 0.90503 0.19633 0.10507 0.19492 1.17427 0.81392 0.74828 0.35777 0.89119 0.83065 0.90488 -0.20324 0.18534 -0.16325 1.17432 0.81407 0.72873 0.68915 0.87247 0.82957 0.93840 0.10162 0.12016 0.25131 1.17434 0.81415 0.73595 0.63363 0.79669 0.94932 0.88436 0.06649 0.18383 0.10294 1.17428 0.81378 0.74897 0.47764 0.90603 0.81848 0.91404 -0.07644 0.19315 -0.09339 1.17432 0.81393 0.75860 0.31316 0.90139 0.83749 0.85597 -0.07285 0.17683 0.01578 1.17435 0.81410 0.75315 0.52419 0.84983 0.83320 0.91767 0.19616 0.25341 0.13139 1.17437 0.81390 0.75693 0.39513 0.90596 0.84717 0.84490 -0.13501 0.00771 -0.05445 1.17444 0.81417 0.75301 0.59468 0.70925 0.94953 0.92146 0.03945 0.24533 0.14539 1.17433 0.81398 0.75041 0.54442 0.91661 0.78394 0.93735 0.10309 0.23088 0.16485 1.17430 0.81411 0.74627 0.52023 0.89992 0.80630 0.94474 0.07569 0.23926 0.15885 1.17434 0.81384 0.75158 0.55911 0.94151 0.84535 0.84572 0.07231 0.16950 0.19632 1.17435 0.81399 0.74925 0.55481 0.92859 0.85170 0.85395 0.10230 0.21870 0.21905 1.17435 0.81412 0.75084 0.51491 0.91307 0.79187 0.92406 0.05704 0.23130 0.08782 1.17436 0.81411 0.75211 0.51996 0.92234 0.79150 0.91213 0.14079 0.24867 -0.04751 1.17436 0.81388 0.75281 0.55640 0.93082 0.84291 0.85321 0.05994 0.19895 0.18579 1.17436 0.81399 0.75112 0.55327 0.93579 0.84463 0.84764 0.12570 0.17759 0.17933 1.17433 0.81391 0.75687 0.41048 0.91212 0.85920 0.85123 -0.14614 -0.01733 -0.02530 1.17442 0.81388 0.75937 0.55672 0.92781 0.95609 0.71847 0.07038 0.08565 0.22166 1.17433 0.81398 0.75344 0.52468 0.89531 0.95484 0.79323 0.07395 0.09282 0.25949 1.17450 0.81397 0.79544 0.23712 0.93122 0.82313 0.75655 0.09488 0.00649 0.16611 0.51206 0.24179 0.51654 0.27733 0.51063 0.28166 0.51263 0.27356 0.51437 0.27934 0.51038 0.26774 0.51282 0.26751 0.51174 0.26369 0.52063 0.20965 0.50221 0.20323 0.52084 0.27694 0.51907 0.28049 0.51995 0.24082 0.51951 0.23984 0.51184 0.19390 0.52031 0.23875 0.52025 0.25574 0.51961 0.25413 0.51784 0.22639 0.51920 0.23727 0.49809 0.15819 0.50981 0.23055 0.51153 0.21667 0.49888 0.19384 0.46097 0.15924 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O N N N C 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 -0.443735 -0.250784 -0.405420 -0.138898 -0.416448 -0.310864 -0.374903 -0.590267 0.460197 -0.519792 -0.341705 0.123462 0.225370 -0.447439 0.443382 -0.346715 -0.419844 -0.379659 -0.369589 -0.466694 -0.259390 -0.228465 -0.369064 -0.403409 0.410621 -0.284454 -0.336061 0.200593 0.246146 0.206123 0.207705 0.213811 0.206293 0.221882 0.219666 0.224566 0.269720 0.294554 0.202219 0.200434 0.239234 0.240651 0.294260 0.240933 0.224007 0.226264 0.255766 0.243531 0.343714 0.259634 0.271798 0.307278 0.379785 0.00000 -13.99509 -10.00471 -9.94641 -9.94097 -9.93357 -9.93130 -9.92281 -9.92180 -9.91941 -9.91905 -9.91792 -9.91569 -9.91067 -9.91013 -9.90780 -9.90695 -9.90522 -9.90453 -9.90407 -9.90305 -9.90209 -9.89979 -9.89915 -1.01090 -0.92883 -0.92418 -0.89969 -0.84522 -0.78974 -0.78362 -0.76480 -0.73346 -0.72928 -0.69160 -0.68741 -0.67681 -0.66991 -0.66251 -0.64828 -0.61812 -0.59153 -0.57444 -0.56621 -0.55693 -0.55179 -0.53855 -0.52384 -0.51090 -0.50091 -0.48750 -0.47933 -0.46787 -0.46128 -0.45511 -0.43869 -0.43185 -0.42371 -0.42123 -0.41077 -0.40634 -0.40475 -0.39857 -0.38958 -0.38928 -0.38599 -0.37823 -0.37231 -0.37022 -0.36838 -0.36304 -0.35281 -0.34767 -0.33776 -0.33684 -0.33267 -0.32987 -0.32752 -0.31936 -0.31445 -0.30888 -0.30163 -0.29980 -0.29775 -0.29494 -0.28906 -0.28229 -0.26033 -0.24532 -0.22799 -0.22328 -0.22020 -0.20649 -0.20371 -0.18808 -0.18165 -0.16856 -0.09031 -0.04808 -0.03986 -0.01607 -0.01299 0.01161 0.01920 0.02812 0.04104 0.04467 0.05686 0.06890 0.08026 0.08667 0.08814 0.09742 0.09877 0.10209 0.10440 0.10678 0.11086 0.11578 0.12081 0.12429 0.12813 0.13190 0.13568 0.13877 0.14494 0.14733 0.15085 0.15581 0.16018 0.16286 0.16836 0.17566 0.17889 0.18249 0.18817 0.18958 0.19582 0.20261 0.20506 0.20572 0.21689 0.22093 0.22264 0.22913 0.23273 0.23905 0.24642 0.24974 0.25194 0.26430 0.27024 0.27160 0.27763 0.28091 0.28687 0.29085 0.29889 0.29953 0.30637 0.31352 0.31468 0.32457 0.32743 0.33326 0.33571 0.33786 0.34238 0.34485 0.34969 0.35382 0.35838 0.36419 0.36940 0.37190 0.37298 0.37585 0.38339 0.38708 0.38914 0.39213 0.39443 0.39626 0.40070 0.40667 0.40738 0.42090 0.42331 0.42682 0.43060 0.43198 0.43369 0.44303 0.44807 0.45354 0.46173 0.46424 0.47370 0.47718 0.48411 0.48707 0.49334 0.50851 0.51494 0.52404 0.52617 0.53676 0.54940 0.55569 0.56204 0.56474 0.57313 0.58828 0.59670 0.59927 0.60405 0.61198 0.61738 0.62101 0.63302 0.63464 0.64715 0.65131 0.65460 0.66552 0.68158 0.68720 0.69177 0.69940 0.71784 0.73223 0.73946 0.75379 0.76544 0.77199 0.77631 0.77996 0.79383 0.80579 0.81663 0.82706 0.84674 0.85715 0.86726 0.87872 0.88985 0.90337 0.90906 0.91498 0.92464 0.92800 0.93384 0.95099 0.95582 0.96449 0.97403 0.98001 0.98422 0.99882 1.00023 1.01001 1.01491 1.03543 1.03654 1.05855 1.07113 1.08466 1.09509 1.11351 1.12168 1.12487 1.12775 1.15522 1.16252 1.17799 1.19365 1.20286 1.21181 1.22791 1.25195 1.26725 1.28567 1.29315 1.29942 1.31702 1.34661 1.34850 1.38765 1.40235 1.43859 1.44492 1.47521 1.49675 1.54323 1.58312 1.62321 1.64767 1.68168 22.30173 22.31204 22.44660 22.49657 22.51199 22.52195 22.56309 22.57462 22.57793 22.59127 22.61069 22.62918 22.64825 22.65437 22.67482 22.67808 22.69142 22.74911 22.75023 22.76352 22.79773 22.80449 31.43276 31.50388 31.55086 41.45423 41.47335 41.55203 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 -18.80579 -18.76388 -18.73600 -14.07661 -14.04658 -13.99509 -10.00471 -9.94641 -9.94097 -9.93357 -9.93130 -9.92281 -9.92180 -9.91941 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2S 52 H 1S 2S 53 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 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0.51111 0.28381 0.51309 0.25988 0.51235 0.26985 0.51628 0.26346 0.51487 0.22089 0.49439 0.20619 0.51704 0.28870 0.51549 0.28053 0.51623 0.25344 0.51511 0.25703 0.51082 0.20113 0.51594 0.24959 0.51594 0.26137 0.51631 0.26440 0.51653 0.25662 0.51543 0.25042 0.48995 0.16332 0.50940 0.22536 0.51358 0.27058 0.48904 0.18617 0.45561 0.16683 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O N N N C 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 -0.452728 -0.350939 -0.375475 -0.137553 -0.417785 -0.349964 -0.362931 -0.576352 0.436819 -0.509105 -0.336487 0.099858 0.240772 -0.428611 0.435815 -0.337108 -0.401618 -0.366346 -0.372762 -0.452081 -0.256398 -0.228134 -0.368516 -0.402368 0.488142 -0.264429 -0.346988 0.290243 0.239213 0.197254 0.211442 0.209194 0.205077 0.227027 0.217808 0.220259 0.264242 0.299415 0.194266 0.203987 0.230326 0.227862 0.288049 0.234470 0.222689 0.219284 0.226858 0.234148 0.346733 0.265245 0.215841 0.324782 0.377557 0.00000 1.99532320e+00 -5.30627787e-01 1.24540451e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.0716 -1.3487 3.1655 6.1287 -202.5752 -164.8647 -144.0378 11.8347 4.5151 -8.6174 -32.0826 5.6278 26.4548 11.8347 4.5151 -8.6174 159.4227 37.6562 35.4205 -2.9166 -73.1065 38.0793 57.1632 -19.0171 9.7190 13.9744 -15306.7257 -4453.9929 -1092.7126 -209.0001 121.5400 -26.6720 145.1074 62.5112 217.0393 -2931.2368 -2048.3982 -762.5223 195.6919 16.5396 32.8208 0 -1241.5835255 4.237E-9 1.048E-4 -23.8526471,4.1841628,19.6684843,8.7987788,3.356881,-6.4068612 C01 [X(C22H25N3O3)] 1.9953232 -0.5306278 1.2454045 @ 0.000035128 -0.000001232 -0.000069762 -0.000501802 0.000446571 -0.000308247 -0.000017080 0.000002308 -0.000024656 -0.000039435 -0.000026808 -0.000101349 -0.000049710 0.000100386 -0.000033055 -0.000133711 0.000051111 -0.000112969 -0.000030845 0.000039842 0.000027567 -0.000033480 -0.000059219 -0.000015791 0.000003258 0.000117242 -0.000030222 -0.000012766 0.000086413 0.000053201 0.000039651 -0.000035218 0.000007979 -0.000011220 -0.000025489 0.000072299 0.000055521 -0.000046101 -0.000026230 0.000022186 -0.000140188 0.000003150 0.000026652 -0.000068627 -0.000040186 0.000038399 0.000011145 0.000017469 -0.000031498 -0.000003398 -0.000028627 -0.000012433 0.000003355 -0.000035313 -0.000017544 0.000029107 0.000014761 -0.000030448 -0.000003513 0.000011827 0.000035401 0.000015031 -0.000015030 0.000017957 -0.000018102 0.000043626 0.000042803 0.000019204 0.000013225 -0.000009803 0.000028556 0.000009325 -0.000032516 -0.000023545 -0.000024129 0.000087056 0.000023132 0.000020805 -0.000194532 -0.000010265 -0.000021063 0.000704660 -0.000528217 0.000436856 0.000009083 0.000035976 0.000023736 0.000008891 -0.000013842 -0.000011108 0.000020392 -0.000011111 0.000017504 0.000000270 0.000029840 0.000014836 0.000009863 0.000008678 0.000020346 0.000000384 -0.000026253 0.000004309 -0.000025742 0.000003560 0.000015183 0.000012985 0.000014692 -0.000003643 0.000003545 0.000004576 0.000014466 0.000010186 -0.000009437 0.000020968 -0.000033899 -0.000002722 -0.000010970 -0.000020670 0.000003261 0.000004121 0.000007730 0.000000858 -0.000006608 0.000004825 -0.000004177 0.000021207 0.000001802 -0.000011157 -0.000023277 0.000000697 -0.000016144 -0.000022649 -0.000005408 -0.000007916 0.000002966 -0.000008560 0.000004703 -0.000011970 -0.000030624 0.000000272 -0.000005530 -0.000001704 -0.000007954 -0.000013741 -0.000010544 0.000006009 0.000057673 -0.000014071 0.000001513 0.000007139 0.000029994 -0.000006211 -0.000002518 0.000090624 0.000021345 0.000032620 -0.000009898 -0.000001839 0.000009477 354.25369999999975 AuxInfo=1/0/N:21,22,17,18,23,24,19,20,26,27,8,7,11,16,14,10,25,15,9,12,13,28,5,6,4,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:53OO1ONNNCCC3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s7;s8;s4;s4;s9;s5s12;s5s9;s10;s1s11;s12;s13;s15;s15;s17;s18s21;s19;s20;s23s24;s25;s26;s2s6s27;s7;s7;s8;s8;s10;s10;s11;s11;s14;s5;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s26;s27;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000216248 EM64L-G09RevD.01 22-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C22H25N3O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.25369999999975 0 1 AuxInfo=1/0/N:21,22,17,18,23,24,19,20,26,27,8,7,11,16,14,10,25,15,9,12,13,28,5,6,4,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:53OO1ONNNCCC3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s7;s8;s4;s4;s9;s5s12;s5s9;s10;s1s11;s12;s13;s15;s15;s17;s18s21;s19;s20;s23s24;s25;s26;s2s6s27;s7;s7;s8;s8;s10;s10;s11;s11;s14;s5;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s26;s27;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22218.inp" -scrdir="/scratch/" chk=000216248-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 000216248 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 16 16 16 14 14 14 12 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 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 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 0 2 2 2 0 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| 0.000701 0.000114 0.075772 0.023764 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -3.164334e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2499.1107001020 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 C22H25N3O3 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 0 354.25369999999975 AuxInfo=1/0/N:21,22,17,18,23,24,19,20,26,27,8,7,11,16,14,10,25,15,9,12,13,28,5,6,4,1,2,3/E:(5,6)(7,8)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.3,17.3,18.3,19.3,20.3,21.3,22.3,27.1/rA:53OO1ONNNCCC3CCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s3;s4;s7;s8;s4;s4;s9;s5s12;s5s9;s10;s1s11;s12;s13;s15;s15;s17;s18s21;s19;s20;s23s24;s25;s26;s2s6s27;s7;s7;s8;s8;s10;s10;s11;s11;s14;s5;s16;s16;s17;s18;s19;s20;s21;s22;s23;s24;s1;s26;s27;s6;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2572142 0.0920713 0.0755697 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= 19585 LenP2D= 59562. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 330 RedAO= T EigKep= 5.80D-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= 317 317 317 317 317 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1241.10459103353 -1240.95197255666 0.152618476865 -1241.39955976184 -0.447587205175 -1241.48549820046 -0.085938438627 -1241.56781154559 -0.082313345130 -1241.58141445300 -0.013602907403 -1241.58326060673 -0.001846153734 -1241.58358815468 -0.000327547946 -1241.58362107904 -0.000032924359 -1241.58346923521 0.000151843822 -1241.58348006720 -0.000010831990 -1241.58347385100 0.000006216201 -1241.58348124330 -0.000007392302 -1241.58348160496 -0.000000361651 -1241.58348161699 -0.000000012034 -1241.58348161771 -0.000000000716 -1241.58348161765 0.000000000056 -1241.58348161766 -0.000000000015 -1241.58348162 18 1.235460583471e+03 -7.891819412678e+03 2.915664647487e+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= 700000000 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= 1.19D+03 1.98D+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= 2.46D+02 2.30D+00. 159 vectors produced by pass 2 Test12= 2.31D-14 1.00D-09 XBig12= 1.30D+00 1.43D-01. 159 vectors produced by pass 3 Test12= 2.31D-14 1.00D-09 XBig12= 8.52D-04 3.16D-03. 107 vectors produced by pass 4 Test12= 2.31D-14 1.00D-09 XBig12= 1.19D-07 2.39D-05. 11 vectors produced by pass 5 Test12= 2.31D-14 1.00D-09 XBig12= 9.77D-12 2.48D-07. 3 vectors produced by pass 6 Test12= 2.31D-14 1.00D-09 XBig12= 3.75D-15 3.01D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 757 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.904 -52.980 231.151 -0.163 -38.974 204.040 811.020 -141.897 445.062 0.192 -132.599 427.594 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11547.100S 2017-11-22T20:57:54.000+01:00 -18.80579 -18.76388 -18.73599 -14.07661 -14.04659 -13.99508 -10.00470 -9.94641 -9.94097 -9.93357 -9.93130 -9.92280 -9.92179 -9.91940 -9.91904 -9.91791 -9.91569 -9.91067 -9.91013 -9.90780 -9.90695 -9.90521 -9.90453 -9.90407 -9.90305 -9.90209 -9.89979 -9.89915 -1.01090 -0.92883 -0.92418 -0.89970 -0.84521 -0.78973 -0.78362 -0.76479 -0.73346 -0.72928 -0.69160 -0.68741 -0.67681 -0.66991 -0.66251 -0.64828 -0.61812 -0.59153 -0.57444 -0.56621 -0.55692 -0.55179 -0.53855 -0.52384 -0.51090 -0.50091 -0.48750 -0.47933 -0.46787 -0.46128 -0.45511 -0.43870 -0.43185 -0.42371 -0.42123 -0.41077 -0.40634 -0.40475 -0.39857 -0.38957 -0.38928 -0.38599 -0.37823 -0.37231 -0.37022 -0.36838 -0.36304 -0.35281 -0.34768 -0.33776 -0.33684 -0.33266 -0.32986 -0.32751 -0.31936 -0.31445 -0.30888 -0.30162 -0.29980 -0.29775 -0.29494 -0.28906 -0.28229 -0.26032 -0.24532 -0.22799 -0.22328 -0.22020 -0.20649 -0.20372 -0.18807 -0.18164 -0.16855 -0.09030 -0.04808 -0.03986 -0.01607 -0.01299 0.01161 0.01919 0.02813 0.04104 0.04467 0.05687 0.06891 0.08026 0.08666 0.08814 0.09742 0.09877 0.10209 0.10440 0.10678 0.11086 0.11577 0.12081 0.12429 0.12811 0.13190 0.13567 0.13876 0.14493 0.14733 0.15084 0.15581 0.16018 0.16287 0.16834 0.17564 0.17889 0.18248 0.18817 0.18959 0.19579 0.20259 0.20506 0.20567 0.21688 0.22094 0.22263 0.22912 0.23273 0.23905 0.24642 0.24974 0.25194 0.26429 0.27026 0.27159 0.27762 0.28091 0.28687 0.29085 0.29890 0.29958 0.30638 0.31349 0.31468 0.32456 0.32743 0.33329 0.33572 0.33784 0.34237 0.34484 0.34968 0.35382 0.35837 0.36421 0.36941 0.37190 0.37300 0.37584 0.38342 0.38706 0.38916 0.39215 0.39446 0.39626 0.40068 0.40668 0.40739 0.42091 0.42332 0.42682 0.43061 0.43201 0.43369 0.44304 0.44806 0.45355 0.46175 0.46428 0.47370 0.47716 0.48412 0.48705 0.49334 0.50851 0.51497 0.52406 0.52617 0.53676 0.54940 0.55568 0.56203 0.56475 0.57315 0.58827 0.59672 0.59926 0.60406 0.61199 0.61737 0.62100 0.63303 0.63464 0.64716 0.65132 0.65460 0.66554 0.68158 0.68720 0.69180 0.69940 0.71783 0.73224 0.73947 0.75380 0.76544 0.77200 0.77631 0.77997 0.79382 0.80578 0.81664 0.82706 0.84676 0.85716 0.86726 0.87873 0.88985 0.90336 0.90907 0.91499 0.92465 0.92799 0.93385 0.95099 0.95584 0.96450 0.97404 0.97998 0.98424 0.99882 1.00022 1.01004 1.01492 1.03543 1.03654 1.05856 1.07114 1.08467 1.09509 1.11350 1.12170 1.12490 1.12773 1.15518 1.16252 1.17799 1.19365 1.20286 1.21178 1.22790 1.25189 1.26724 1.28564 1.29316 1.29943 1.31699 1.34662 1.34850 1.38765 1.40237 1.43859 1.44491 1.47518 1.49676 1.54323 1.58310 1.62321 1.64768 1.68169 22.30173 22.31204 22.44660 22.49657 22.51199 22.52195 22.56309 22.57462 22.57793 22.59127 22.61069 22.62918 22.64825 22.65438 22.67483 22.67807 22.69142 22.74912 22.75023 22.76353 22.79773 22.80449 31.43276 31.50387 31.55087 41.45424 41.47335 41.55204 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 O O O N N N C 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 -0.452746 -0.350965 -0.375479 -0.137581 -0.417698 -0.349982 -0.362912 -0.576521 0.436977 -0.509176 -0.336394 0.099905 0.240386 -0.428521 0.435834 -0.337075 -0.401689 -0.366303 -0.372502 -0.452166 -0.256365 -0.228067 -0.368638 -0.402351 0.488199 -0.264335 -0.347013 0.290297 0.239245 0.197261 0.211487 0.209247 0.205080 0.227020 0.217801 0.220254 0.264108 0.299409 0.194256 0.203963 0.230396 0.227904 0.287950 0.234433 0.222717 0.219261 0.226863 0.234132 0.346724 0.265171 0.215868 0.324784 0.377547 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 O N N N C C C C C C C C C C C C C C C C C C C C C C -0.106022 -0.350965 0.002068 -0.137581 -0.118289 -0.025199 0.073594 -0.155786 0.436977 -0.077076 0.101662 0.099905 0.240386 -0.164414 0.435834 0.061145 -0.171293 -0.138399 -0.084553 -0.217734 -0.033648 -0.008806 -0.141774 -0.168219 0.488199 0.000836 -0.131145 0.290297 0.00000 2.00019553e+00 8.22610954e-01 -1.06658788e+00 4.36903610e+02 -5.29795655e+01 2.31150864e+02 -1.63217729e-01 -3.89739933e+01 2.04039867e+02 -6.5730 -0.0005 -0.0004 0.0004 0.7928 4.9637 12.6993 13.8735 19.0214 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 12.5283 13.8169 18.9195 26.8103 35.6499 44.6728 56.7177 57.1612 67.3097 77.3831 81.0824 93.3450 138.1197 154.2598 174.8416 188.0803 199.4551 214.4512 219.9551 234.0345 258.2528 263.8176 276.3089 296.7320 313.8849 316.3603 346.8769 361.1031 367.0295 407.6292 412.8808 423.5671 445.9589 464.6635 491.4320 500.9645 510.2965 515.5741 528.1899 547.6086 566.0315 575.5335 592.1804 634.1809 637.9853 678.5323 688.1299 720.3210 733.6568 748.6928 748.9405 763.8930 776.9776 791.2766 804.6712 815.1834 826.0420 847.9429 849.8489 855.1807 865.2686 869.1113 921.6255 928.9287 935.1776 954.2684 965.3119 971.4475 972.9482 981.7016 996.3485 1001.8231 1007.9025 1010.5739 1011.6188 1021.3390 1028.2413 1064.4633 1069.8816 1092.1090 1113.0430 1120.1135 1137.8691 1144.7621 1167.7660 1174.9870 1184.1591 1199.3468 1204.5721 1213.5381 1219.7554 1227.1923 1235.1851 1251.1488 1267.0272 1269.2906 1284.9961 1290.9857 1291.5244 1296.9251 1318.5230 1335.9774 1348.6744 1352.3400 1354.6892 1366.0423 1372.7831 1391.0423 1394.9205 1413.3351 1418.3672 1420.9588 1459.5463 1459.6915 1462.3277 1471.6051 1472.0744 1476.9338 1481.4568 1487.8377 1505.2111 1563.0507 1564.4853 1571.2874 1586.0931 1619.1388 1630.4788 1642.7838 2843.5005 2860.3151 2913.8551 2947.3456 2976.8006 2991.1951 3001.6973 3025.8143 3046.2154 3064.6447 3102.3796 3111.8227 3115.6030 3120.4578 3129.6690 3132.5922 3137.3055 3142.4160 3158.7245 3161.1560 3161.4318 3217.7174 3577.5408 3613.5123 3621.7890 6.4913 5.6926 5.1722 5.6059 5.3822 5.9297 4.4595 5.5555 4.9215 2.1558 5.2462 5.1547 4.7092 4.0251 4.5472 3.4294 3.9493 3.4818 3.9671 4.0922 1.1021 3.0759 2.6344 4.3434 2.0710 2.0059 4.3053 4.0158 2.3791 2.8239 3.0028 2.8604 2.8693 4.4586 3.4656 1.4641 2.3336 4.4581 3.9720 1.2057 4.6340 2.8799 4.6716 5.0307 3.4689 3.2988 4.1874 3.3569 4.7807 1.3863 3.9829 3.6827 2.8377 1.7261 1.7530 1.6659 1.5296 4.3624 1.4645 1.3049 5.0169 1.8702 2.4625 1.4720 1.9745 1.4633 5.1649 1.2978 4.8880 1.8290 1.2741 1.4702 2.5418 2.6365 2.1928 5.2116 2.3838 2.5184 2.4255 1.6319 1.5058 1.5404 1.6348 1.5730 1.1212 1.5642 1.1861 1.2687 1.2551 1.6425 1.5599 1.9158 2.2400 1.4568 1.5181 1.2950 1.2714 1.9104 1.7100 1.4163 1.3868 1.4698 1.7851 1.6831 1.4173 2.0285 1.5188 4.3458 2.8591 1.4940 2.8954 2.3065 1.6781 1.7793 1.1080 2.3006 1.1176 1.0846 3.0084 1.0867 2.6535 2.8090 6.1693 5.7150 6.1953 6.0705 6.8488 5.6682 1.0718 1.0712 1.0708 1.0556 1.0624 1.0848 1.1045 1.0949 1.0912 1.0915 1.0917 1.0873 1.0888 1.0850 1.0885 1.0890 1.0958 1.0953 1.0625 1.0987 1.0960 1.0983 1.0667 1.0809 1.0827 0.0006 0.0006 0.0011 0.0024 0.0040 0.0070 0.0085 0.0107 0.0131 0.0076 0.0203 0.0265 0.0529 0.0564 0.0819 0.0715 0.0926 0.0943 0.1131 0.1321 0.0433 0.1261 0.1185 0.2253 0.1202 0.1183 0.3052 0.3085 0.1888 0.2765 0.3016 0.3024 0.3362 0.5672 0.4931 0.2165 0.3580 0.6982 0.6529 0.2130 0.8748 0.5620 0.9652 1.1921 0.8319 0.8949 1.1682 1.0262 1.5161 0.4578 1.3163 1.2661 1.0093 0.6368 0.6688 0.6523 0.6149 1.8480 0.6232 0.5623 2.2130 0.8323 1.2324 0.7484 1.0174 0.7851 2.8356 0.7216 2.7262 1.0386 0.7452 0.8694 1.5213 1.5864 1.3221 3.2030 1.4850 1.6812 1.6358 1.1468 1.0991 1.1387 1.2471 1.2145 0.9008 1.2724 0.9799 1.0752 1.0730 1.4252 1.3674 1.6999 2.0136 1.3436 1.4359 1.2293 1.2369 1.8760 1.6805 1.4036 1.4204 1.5457 1.9131 1.8135 1.5325 2.2303 1.6864 4.9545 3.2778 1.7583 3.4319 2.7439 2.1062 2.2336 1.3960 2.9354 1.4269 1.3940 3.8901 1.4173 3.5421 4.0434 8.8967 8.3134 9.1828 9.3766 10.7275 9.0128 5.1059 5.1635 5.3566 5.4028 5.5467 5.7186 5.8633 5.9060 5.9658 6.0401 6.1908 6.2034 6.2270 6.2249 6.2817 6.2961 6.3546 6.3727 6.2459 6.4688 6.4541 6.6999 8.0435 8.3153 8.3677 0.3934 0.7202 0.2728 3.1559 3.0787 0.0580 2.1173 0.2066 1.0814 11.2058 2.3749 7.0663 1.5430 3.4078 18.3908 28.9670 2.6035 0.9299 10.0003 4.0224 140.9785 4.8265 8.7437 44.4340 31.3368 18.4941 2.9593 4.6852 38.3422 1.6391 0.4865 14.9935 3.6723 1.7640 11.9652 60.3870 16.9217 2.5131 6.5556 175.5651 4.4139 11.9144 12.4740 0.0788 1.5889 8.1074 0.9020 6.2459 2.8963 122.9097 8.2239 12.0586 13.7012 18.4214 0.3167 2.8046 71.1667 6.6041 0.7673 9.9779 0.4014 2.5997 51.8053 3.1865 2.2182 12.1851 72.8207 0.0076 120.7230 16.9826 46.1347 2.0630 29.6572 4.8584 4.3509 136.7270 8.7227 25.6854 3.2711 26.4704 24.8701 8.1220 6.5010 8.4357 1.1415 7.0372 7.6099 0.6839 44.7409 25.6414 6.7095 12.7205 7.1625 13.5287 10.8995 3.8419 14.7257 14.1251 34.8029 35.0080 24.0197 0.2834 29.0796 18.8125 2.2039 124.9027 37.6730 7.1975 71.4674 0.7303 18.3290 2.4284 11.9713 14.5492 17.8675 139.6653 11.5512 16.4383 1.7006 11.7399 20.3416 64.3620 2.5092 16.3613 0.1922 42.9495 1.3382 84.0207 58.0216 132.3068 90.7044 80.4642 61.1138 15.5621 59.6231 5.2275 40.7670 42.9027 0.4028 12.2628 17.8876 1.7700 2.9289 14.5013 16.9230 32.8675 35.9749 14.8925 8.5423 2.6448 5.6028 56.4031 75.5223 8 8 8 7 7 7 6 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 0.15 0.02 0.18 0.03 0.04 -0.06 0.06 0.17 0.22 0.01 0.00 0.00 -0.07 -0.07 -0.05 0.06 0.14 0.20 -0.05 0.00 -0.01 -0.08 0.01 0.00 -0.08 -0.02 -0.02 0.03 -0.01 -0.04 0.04 0.02 0.08 -0.08 -0.03 -0.04 -0.08 -0.06 -0.05 -0.07 -0.04 -0.02 0.03 -0.02 -0.06 0.13 0.00 0.09 -0.09 -0.02 -0.04 -0.09 -0.08 -0.07 0.03 -0.02 -0.06 0.03 -0.04 -0.09 -0.10 -0.04 -0.06 -0.10 -0.07 -0.08 0.03 -0.02 -0.06 0.03 -0.04 -0.10 0.03 -0.03 -0.08 0.03 -0.01 -0.06 0.04 0.05 0.05 0.04 0.07 0.06 -0.06 -0.02 -0.04 -0.07 0.02 0.02 -0.11 0.01 0.00 -0.07 0.03 0.02 0.02 -0.02 -0.04 0.06 0.01 -0.04 0.03 0.03 0.12 0.01 0.03 0.10 -0.07 -0.04 -0.02 -0.07 -0.09 -0.05 0.17 -0.01 0.06 0.14 -0.01 0.06 -0.09 0.00 -0.03 -0.09 -0.10 -0.08 0.03 -0.01 -0.05 0.03 -0.05 -0.10 -0.10 -0.03 -0.07 -0.10 -0.08 -0.09 0.03 -0.01 -0.06 0.03 -0.05 -0.12 0.21 0.01 0.19 0.02 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