Gaussian 09 GINC-KIMIK2033 CBGUSER 000195863 EM64L-G09RevD.01 1-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 318.1290999999998 0 1 AuxInfo=1/0/N:23,22,19,21,20,17,15,16,13,14,12,18,11,10,9,8,7,5,6,3,4,2,1/E:(7,8)(9,10)(18,19)(20,21)/rA:46OOOOOOOOOONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s3s12;s4s12;s5s13;s6s14;s7s15s16;s1s2;s11s18;s8s19;s9s20;s2s21;s10s22;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s11;s11;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-18189.inp" -scrdir="/scratch/" chk=000195863.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 000195863 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 16 16 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 (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 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 12 18 18 22 13 39 14 40 15 41 16 42 17 43 20 44 21 45 23 46 19 37 38 13 14 24 15 25 16 26 17 27 17 28 29 19 30 20 31 21 32 22 33 23 34 35 36 1.4446 1.432 1.4203 1.455 1.4357 1.0035 1.4384 0.9875 1.4191 0.9948 1.4302 0.9823 1.435 0.9839 1.4332 0.9893 1.4327 0.9894 1.4276 0.9818 1.4812 1.0262 1.0165 1.5397 1.5382 1.1104 1.5449 1.1153 1.5417 1.1156 1.5491 1.1187 1.5465 1.1217 1.1122 1.5529 1.1067 1.5496 1.124 1.5461 1.1139 1.5423 1.1137 1.5339 1.1209 1.1041 1.1128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 18 13 14 15 16 17 20 21 23 19 19 37 1 1 1 13 13 14 3 3 3 12 12 15 4 4 4 12 12 16 5 5 5 13 13 17 6 6 6 14 14 17 7 7 7 15 15 16 1 1 1 2 2 19 11 11 11 18 18 20 8 8 8 19 19 21 9 9 9 20 20 22 2 2 2 21 21 23 10 10 10 22 22 35 1 2 3 4 5 6 7 8 9 10 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 22 39 40 41 42 43 44 45 46 37 38 38 13 14 24 14 24 24 12 15 25 15 25 25 12 16 26 16 26 26 13 17 27 17 27 27 14 17 28 17 28 28 15 16 29 16 29 29 2 19 30 19 30 30 18 20 31 20 31 31 19 21 32 21 32 32 20 22 33 22 33 33 21 23 34 23 34 34 22 35 36 35 36 36 117.6514 115.1542 109.029 109.6712 110.5896 111.4758 110.1079 109.5738 109.2045 110.1779 110.6541 111.0725 106.8223 105.9042 102.7043 111.0716 112.0891 112.9865 111.4645 109.0204 103.8047 108.3681 114.1413 110.4715 110.6848 104.0693 109.2728 108.2757 112.3661 110.4094 112.0622 107.8247 110.0603 103.2837 112.9906 112.5695 109.6425 108.4547 109.7622 102.0092 115.2424 110.6762 109.8638 103.0362 106.6821 109.7249 114.9441 110.544 111.4191 107.4088 104.249 113.429 113.0455 103.5905 115.1127 112.9414 108.0025 109.1446 110.0913 108.2824 108.2793 109.8441 103.6836 108.6404 111.1694 111.7637 111.4029 109.7248 104.2112 108.7796 110.7453 110.5642 112.595 108.7873 104.5345 108.0456 112.7825 111.3455 110.9933 109.8209 110.4412 103.3921 111.9697 110.3065 110.5816 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 18 12 12 12 22 22 22 18 18 18 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 37 37 37 38 38 38 1 1 1 14 14 14 24 24 24 1 1 1 13 13 13 24 24 24 3 3 3 12 12 12 25 25 25 4 4 4 12 12 12 26 26 26 5 5 5 13 13 13 27 27 27 6 6 6 14 14 14 28 28 28 1 1 1 2 2 2 30 30 30 11 11 11 18 18 18 31 31 31 8 8 8 19 19 19 32 32 32 9 9 9 20 20 20 33 33 33 2 2 2 21 21 21 34 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 12 12 12 18 18 18 18 18 18 22 22 22 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 23 23 23 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 13 14 24 2 19 30 1 19 30 21 23 34 12 15 25 12 16 26 13 17 27 14 17 28 15 16 29 19 21 32 20 22 33 22 35 36 18 20 31 18 20 31 3 15 25 3 15 25 3 15 25 4 16 26 4 16 26 4 16 26 5 17 27 5 17 27 5 17 27 6 17 28 6 17 28 6 17 28 7 16 29 7 16 29 7 16 29 7 15 29 7 15 29 7 15 29 11 20 31 11 20 31 11 20 31 8 21 32 8 21 32 8 21 32 9 22 33 9 22 33 9 22 33 2 23 34 2 23 34 2 23 34 10 35 36 10 35 36 10 35 36 -97.4057 144.8799 25.615 95.3412 -144.4666 -18.5038 57.1135 -57.3246 177.412 59.8076 -179.4789 -61.203 63.9466 -174.0359 -56.3357 -169.8428 -49.6302 72.6816 -48.3077 75.347 -167.6583 66.3089 -60.3893 -176.8481 -170.6962 67.8846 -52.9421 -53.5748 -172.4567 68.9556 54.3885 173.0068 -66.679 -72.5705 51.3982 169.7178 -46.518 75.472 -167.0172 71.9517 -166.0582 -48.5474 -49.3507 -164.8872 69.6278 61.8984 -53.6381 -179.1231 -171.1509 73.3126 -52.1724 -76.3461 165.5498 39.6423 170.4098 52.3057 -73.6018 42.6445 -75.4597 158.6329 51.3157 -70.5423 164.5828 169.8632 48.0052 -76.8696 -64.7642 173.3777 48.5029 74.1199 -162.416 -37.0044 -170.8968 -47.4327 77.9789 -45.8913 77.5728 -157.0155 81.7629 -162.6005 -35.4134 -157.6449 -42.0083 85.1788 -31.1953 84.4412 -148.3717 -81.0932 165.3855 38.6444 156.1371 42.6159 -84.1252 30.3067 -83.2145 150.0444 54.562 -66.2465 175.5521 170.8887 50.0802 -68.1212 -70.3337 168.8578 50.6564 73.0463 -172.7833 -47.6154 -163.2239 -49.0535 76.1144 -45.0206 69.1498 -165.6823 -73.5712 171.9293 46.4144 168.4628 53.9633 -71.5516 43.093 -71.4065 163.0786 -174.8596 69.6478 -55.8964 -56.9409 -172.4335 62.0223 67.4242 -48.0683 -173.6125 83.3202 -39.7531 -163.3583 -158.662 78.2647 -45.3405 -32.9276 -156.0009 80.394 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 276 276 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 14915 LenP2D= 46682. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.27D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 276 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00287 0.00332 0.00500 0.00517 0.00561 0.00688 0.00734 0.00840 0.00858 0.00918 0.01149 0.01197 0.01291 0.01435 0.01482 0.01658 0.01997 0.02111 0.02697 0.02769 0.03320 0.03552 0.04073 0.04218 0.04295 0.04401 0.04448 0.04634 0.04691 0.04772 0.04802 0.04940 0.05152 0.05186 0.05262 0.05419 0.05530 0.05626 0.05727 0.05836 0.05941 0.06097 0.06443 0.06538 0.06860 0.06985 0.07073 0.07402 0.07654 0.07883 0.08265 0.08531 0.09543 0.09560 0.10196 0.10298 0.10898 0.11282 0.11467 0.12529 0.13661 0.15025 0.15432 0.15507 0.15847 0.15930 0.15973 0.16055 0.16286 0.16519 0.16640 0.16774 0.16885 0.17194 0.17660 0.17909 0.18523 0.19159 0.19591 0.19948 0.20565 0.24315 0.25409 0.25779 0.26725 0.26826 0.27145 0.27364 0.28120 0.28147 0.28357 0.28657 0.30338 0.31141 0.31386 0.31534 0.31779 0.31952 0.32022 0.32180 0.32203 0.32231 0.32367 0.32543 0.32762 0.33016 0.33184 0.33471 0.35909 0.36534 0.37685 0.38538 0.39658 0.39996 0.40209 0.40641 0.40875 0.41807 0.43077 0.43967 0.44351 0.45279 0.48528 0.49088 0.49597 0.49959 0.50220 0.50505 0.50908 0.51813 0.62394 0.99774 RFO step: Lambda=-5.10827220D-07. 1 2 3 0.00119909 0.00000125 0.00000000 0.00000099 0.00000018 0.00000018 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 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 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 2.78095 2.72947 2.78447 2.81889 2.77272 1.91317 2.77325 1.87822 2.75559 1.88428 2.81169 1.87912 2.76431 1.87785 2.76305 1.88727 2.76821 1.87533 2.81234 1.87088 2.78509 1.94553 1.93580 2.93054 2.89208 2.10516 2.94122 2.09220 2.90602 2.10265 2.91823 2.08748 2.90821 2.08890 2.10687 2.93414 2.09358 2.92722 2.09073 2.89689 2.10085 2.90471 2.10126 2.87643 2.09340 2.09052 2.07769 2.04185 1.94370 1.92540 1.86386 1.83594 1.89053 1.87249 1.82736 1.86863 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1.89912 1.89446 1.94587 1.88101 1.93052 1.87033 1.90370 1.93163 1.89443 1.85149 1.89190 2.02497 1.89660 1.90049 1.90173 1.91809 1.86086 1.94953 1.91970 1.91181 -1.21670 2.92090 0.88749 1.45275 -2.72745 -0.57884 1.01419 -1.04701 3.12360 1.14286 -2.95290 -0.91423 1.93536 -2.21164 -0.17941 -2.88479 -0.78376 1.33176 -0.88527 1.25168 -2.96967 1.13759 -1.08373 -3.11522 2.92921 0.81831 -1.27988 -0.79238 -2.92168 1.29451 0.81448 2.86241 -1.30703 -1.49269 0.64871 2.71928 -0.74714 1.39852 -2.84908 1.50924 -2.62829 -0.59271 -0.98183 -3.05370 1.14985 1.10268 -0.96919 -3.04883 -3.09227 1.11905 -0.96060 -1.09079 3.09804 1.00363 3.02628 0.93193 -1.16248 0.94369 -1.15067 3.03811 0.97530 -1.17863 2.98945 3.10901 0.95508 -1.16002 -1.08623 3.04303 0.92792 1.08482 -3.01493 -0.86640 -3.12008 -0.93665 1.21188 -1.04145 1.14198 -2.99268 1.15307 -3.03576 -0.94862 -3.01723 -0.92288 1.16426 -0.87306 1.22129 -2.97476 -1.08848 3.11447 1.03178 3.01987 0.93964 -1.14305 0.86858 -1.21165 2.98885 0.93320 -1.19521 3.04760 3.05163 0.92322 -1.11716 -1.20707 2.94770 0.90732 1.05707 -3.13464 -1.04304 -3.02773 -0.93626 1.15534 -0.99023 1.10124 -3.09034 -1.10541 3.12340 1.03160 3.07259 1.01821 -1.07359 0.97824 -1.07613 3.11525 3.09281 1.01118 -1.13628 -1.09409 3.10746 0.96001 0.97976 -1.10188 3.03385 1.05760 -1.06480 3.09159 -3.12070 1.04008 -1.08672 -0.97529 -3.09769 1.05870 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000178 0.000030 0.006918 0.001199 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.740874e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 11 12 12 12 13 13 14 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 12 18 18 22 13 39 14 40 15 41 16 42 17 43 20 44 21 45 23 46 19 37 38 13 14 24 15 25 16 26 17 27 17 28 29 19 30 20 31 21 32 22 33 23 34 35 36 1.4716 1.4444 1.4735 1.4917 1.4673 1.0124 1.4675 0.9939 1.4582 0.9971 1.4879 0.9944 1.4628 0.9937 1.4621 0.9987 1.4649 0.9924 1.4882 0.99 1.4738 1.0295 1.0244 1.5508 1.5304 1.114 1.5564 1.1071 1.5378 1.1127 1.5443 1.1046 1.539 1.1054 1.1149 1.5527 1.1079 1.549 1.1064 1.533 1.1117 1.5371 1.1119 1.5221 1.1078 1.1063 1.0995 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 = -0.0001|-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 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 12 18 13 14 15 16 17 20 21 23 19 19 37 1 1 1 13 13 14 3 3 3 12 12 15 4 4 4 12 12 16 5 5 5 13 13 17 6 6 6 14 14 17 7 7 7 15 15 16 1 1 1 2 2 19 11 11 11 18 18 20 8 8 8 19 19 21 9 9 9 20 20 22 2 2 2 21 21 23 10 10 10 22 22 35 1 2 3 4 5 6 7 8 9 10 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 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 22 39 40 41 42 43 44 45 46 37 38 38 13 14 24 14 24 24 12 15 25 15 25 25 12 16 26 16 26 26 13 17 27 17 27 27 14 17 28 17 28 28 15 16 29 16 29 29 2 19 30 19 30 30 18 20 31 20 31 31 19 21 32 21 32 32 20 22 33 22 33 33 21 23 34 23 34 34 22 35 36 35 36 36 116.9894 111.3659 110.3175 106.7913 105.1914 108.3191 107.286 104.7 107.0646 108.0504 111.9485 114.7614 112.0918 113.7073 105.5708 108.7728 111.823 108.1339 108.7024 111.9118 105.7708 110.3815 112.1332 108.6932 107.8629 108.1847 109.6969 110.7172 110.3185 108.1828 109.715 108.2434 112.2819 105.2572 110.65 111.6063 108.7103 109.7397 110.6495 102.5087 114.5085 109.5245 109.2296 108.093 109.4245 110.9847 110.9494 108.4821 108.908 111.7776 106.3273 111.7448 110.3708 104.2391 112.4985 114.8542 107.9925 108.7754 109.8109 107.4662 107.7252 109.5117 108.1449 110.0566 111.7528 108.8075 108.5546 111.4823 107.7742 110.6086 107.1724 109.0712 110.6775 108.5371 106.0952 108.414 116.0231 108.6594 108.8759 108.9669 109.9035 106.614 111.712 109.9658 109.5454 -DE/DX = 0.0002|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = -0.0001|-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 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 18 18 18 12 12 12 22 22 22 18 18 18 39 39 39 40 40 40 41 41 41 42 42 42 43 43 43 44 44 44 45 45 45 46 46 46 37 37 37 38 38 38 1 1 1 14 14 14 24 24 24 1 1 1 13 13 13 24 24 24 3 3 3 12 12 12 25 25 25 4 4 4 12 12 12 26 26 26 5 5 5 13 13 13 27 27 27 6 6 6 14 14 14 28 28 28 1 1 1 2 2 2 30 30 30 11 11 11 18 18 18 31 31 31 8 8 8 19 19 19 32 32 32 9 9 9 20 20 20 33 33 33 2 2 2 21 21 21 34 34 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 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 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 12 12 12 18 18 18 18 18 18 22 22 22 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 20 20 20 21 21 21 23 23 23 19 19 19 19 19 19 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 13 14 24 2 19 30 1 19 30 21 23 34 12 15 25 12 16 26 13 17 27 14 17 28 15 16 29 19 21 32 20 22 33 22 35 36 18 20 31 18 20 31 3 15 25 3 15 25 3 15 25 4 16 26 4 16 26 4 16 26 5 17 27 5 17 27 5 17 27 6 17 28 6 17 28 6 17 28 7 16 29 7 16 29 7 16 29 7 15 29 7 15 29 7 15 29 11 20 31 11 20 31 11 20 31 8 21 32 8 21 32 8 21 32 9 22 33 9 22 33 9 22 33 2 23 34 2 23 34 2 23 34 10 35 36 10 35 36 10 35 -69.6539 167.401 50.8954 83.1557 -156.3381 -33.2365 58.1154 -60.0015 178.9775 65.4747 -169.1891 -52.3842 110.9255 -126.6911 -10.2708 -165.3147 -44.93 76.2999 -50.8578 71.5779 -170.3161 65.1133 -62.2031 -178.571 167.9427 47.0084 -73.2082 -45.4502 -167.4478 74.1196 46.7052 164.0507 -74.8377 -85.6733 37.042 155.6844 -42.7861 80.1127 -163.2396 86.4422 -150.6591 -34.0113 -56.3152 -174.9915 65.8518 63.1333 -55.543 -174.6997 -177.2232 64.1006 -55.0561 -62.5151 177.4893 57.4728 173.3471 53.3514 -66.6651 54.0384 -65.9572 174.0263 55.9488 -67.4778 171.3256 178.1906 54.764 -66.4326 -62.166 174.4074 53.2108 62.1853 -172.6897 -49.6161 -178.7349 -53.6099 69.4637 -59.6462 65.4788 -171.4476 66.0732 -173.9459 -54.3538 -172.8643 -52.8834 66.7087 -49.9691 70.0118 -170.3961 -62.3615 178.4542 59.1171 172.9935 53.8093 -65.5278 49.7611 -69.4231 171.2398 53.41 -68.5079 174.5819 174.8199 52.9021 -64.0082 -69.2174 168.8647 51.9545 60.6182 -179.5724 -59.7163 -173.4574 -53.6481 66.2081 -56.7096 63.0998 -177.0441 -63.3373 178.9538 59.0938 176.0529 58.344 -61.516 56.0482 -61.6607 178.4793 177.223 57.9412 -65.0743 -62.6725 178.0456 55.0302 56.1545 -63.1274 173.8572 60.7393 -60.8833 177.2605 -178.657 59.7204 -62.1358 -55.755 -177.3776 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 318.1290999999998 AuxInfo=1/0/N:23,22,19,21,20,17,15,16,13,14,12,18,11,10,9,8,7,5,6,3,4,2,1/E:(7,8)(9,10)(18,19)(20,21)/rA:46OOOOOOOOOONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s3s12;s4s12;s5s13;s6s14;s7s15s16;s1s2;s11s18;s8s19;s9s20;s2s21;s10s22;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s11;s11;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.298881 0.000000 2.663191 3.643764 0.000000 2.805120 4.960434 4.281801 0.000000 4.739715 5.434271 2.608730 5.592225 0.000000 4.706999 6.862248 4.407408 2.961942 4.812871 0.000000 5.485419 6.983956 4.299788 4.725520 2.960497 3.015298 0.000000 4.260417 4.115560 6.184744 5.977828 8.663882 8.226488 9.659521 0.000000 4.322133 3.635793 4.976230 6.782494 7.397539 8.286790 9.145418 2.882052 0.000000 4.415775 3.004395 3.666828 7.072842 4.870161 7.998233 7.430483 6.089719 4.014829 0.000000 2.784894 3.782217 5.366668 3.399810 7.476640 6.141503 7.687592 2.985593 4.868548 6.531162 0.000000 1.444623 3.191327 2.423434 2.347448 3.787260 3.785542 4.137671 5.687054 5.630816 4.893769 3.806643 0.000000 2.382602 3.352410 1.435731 3.740718 2.396372 4.240582 3.712936 6.462119 5.693078 4.006304 5.112875 1.539736 0.000000 2.330292 4.517744 2.956187 1.438357 4.260502 2.412163 3.766086 6.124764 6.285171 6.104630 4.040041 1.538172 2.553040 0.000000 3.780374 4.846739 2.346594 4.271558 1.419075 3.826750 2.337009 7.948250 7.142456 5.116404 6.382901 2.589053 1.544886 3.032953 0.000000 3.725059 5.719070 3.485735 2.430979 3.812634 1.430240 2.392732 7.657718 7.618965 6.905175 5.526847 2.558840 2.981867 1.541724 2.609991 0.000000 4.231751 5.843517 2.977485 3.818693 2.433385 2.435810 1.434998 8.326916 7.758548 6.354885 6.542416 3.008828 2.579853 2.608125 1.549054 1.546545 0.000000 1.432012 1.420277 3.737078 3.735952 5.624416 6.012352 6.563689 3.783115 4.158302 4.280305 2.529572 2.461248 3.269958 3.600605 4.719998 4.944550 5.423740 0.000000 2.357322 2.481045 4.827115 4.137650 6.992185 6.674975 7.756468 2.441956 3.798680 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5.008929 6.443403 4.277246 5.697578 5.601308 6.945575 6.384963 7.831360 3.057265 2.334525 3.686413 4.737157 5.131800 6.664188 7.128664 1.703690 0.000000 3.248063 2.928788 1.012405 5.167472 3.185042 5.620267 5.198764 6.203024 4.734158 1.753000 5.872650 3.113700 2.051679 3.895587 3.141654 4.517529 3.917715 3.642424 4.862140 4.777305 4.221261 2.730452 2.692262 3.988776 2.213292 3.571579 4.025905 5.239411 3.599440 4.186980 5.489829 4.507930 4.901346 2.263116 3.598708 3.164809 5.623688 6.563078 0.000000 3.738818 6.125189 4.998355 0.993909 6.146926 2.411034 4.855348 6.975937 7.696267 7.406419 4.942587 3.267905 4.511517 1.996062 4.768311 2.493459 3.994202 5.017921 5.529663 6.013185 6.988241 6.443085 7.631701 3.450729 5.380355 2.476803 4.981004 2.659638 4.328463 5.211896 6.523534 5.273312 7.811251 5.660325 8.455617 8.086092 3.945059 5.328099 5.841000 0.000000 4.893510 5.012667 2.217883 5.819283 0.997120 5.089921 3.418720 8.601944 7.311380 3.705325 7.712578 3.940963 2.486942 4.373900 1.970433 4.060586 2.722481 5.473757 6.920739 7.144449 6.746370 5.238408 5.052013 4.500713 2.835205 4.326683 2.850319 4.653124 2.517225 5.609688 7.541347 6.804462 7.353725 4.775837 5.762625 5.519882 7.298401 8.241175 2.579805 6.247950 0.000000 4.965309 6.959058 4.404121 3.295328 5.058231 0.994387 3.275287 8.593184 8.374940 7.139809 7.114860 4.078855 4.430041 2.686581 4.093667 2.032892 2.680924 6.358748 7.242516 7.416044 7.939428 7.012859 7.770801 4.632767 5.524093 2.510365 4.663529 2.872884 2.489858 6.663377 8.265267 6.554938 8.882219 6.044863 8.746054 8.043909 6.186837 7.673384 5.388877 2.824637 4.977303 0.000000 6.118670 7.622688 4.909163 4.877351 3.895466 2.439533 0.993717 10.300680 9.916888 7.485611 8.542171 4.757336 4.516325 4.002083 3.284257 2.506201 1.997784 7.225717 8.475655 8.964873 9.261696 8.037982 8.504843 4.920685 5.386082 4.339884 3.454576 2.680483 2.463205 7.174259 9.321325 8.333812 10.032842 7.280966 9.329792 8.972921 7.748499 8.904999 5.862952 4.636302 4.246288 2.803936 0.000000 4.342337 4.641542 6.835311 5.868528 9.175951 8.529766 9.976932 0.998698 3.848772 6.869567 2.318934 5.778763 6.770606 6.283761 8.226645 7.804982 8.596457 3.952680 2.464158 1.968847 3.257536 4.424680 5.788216 6.084952 6.765962 6.179577 8.560627 8.113413 8.636663 4.669839 2.715811 2.422472 3.489927 4.570277 6.041971 6.068886 2.931692 2.956675 6.688796 6.620204 8.958334 8.510740 10.271138 0.000000 5.081089 4.433269 6.157628 7.262566 8.743751 9.206870 10.188144 2.443006 0.992381 5.288586 4.899753 6.427851 6.739176 7.016014 8.256564 8.448068 8.730018 4.765558 4.020433 2.539591 1.995958 3.265715 3.935922 7.140261 6.689571 6.495966 8.906710 9.086525 8.412017 5.779114 4.272624 2.792826 2.465429 3.499729 4.242940 3.643840 5.251891 5.755105 5.640752 8.000595 8.211246 8.887430 10.592649 3.390559 0.000000 4.355771 2.673903 3.054815 6.753411 4.029518 7.519463 6.659234 6.506422 4.917774 0.990026 6.443976 4.420827 3.332759 5.627421 4.336250 6.237754 5.566201 3.974974 5.141551 5.206144 4.233355 2.827821 2.026830 4.933207 2.651504 5.537116 4.865968 6.718905 5.476458 4.265067 5.342212 5.394625 4.430104 3.206491 2.262920 2.872788 6.523563 6.969500 2.176183 7.562186 3.673691 7.425848 7.481447 7.116945 5.864860 0.000000 0.4038617 0.1640712 0.1302359 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= 268 268 268 268 268 MxSgAt= 46 MxSgA2= 46. 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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 46 46 46 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= 17020 NPrTT= 86457 LenC2= 14843 LenP2D= 46413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.18D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 265 265 265 266 266 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1276.02830269210 -1276.06202657111 -0.033723879009 -1276.44744189178 -0.385415320666 -1276.46085466559 -0.013412773810 -1276.46622938139 -0.005374715806 -1276.46641469892 -0.000185317523 -1276.46642366089 -0.000008961969 -1276.46636324245 0.000060418431 -1276.46636333580 -0.000000093340 -1276.46636381684 -0.000000481049 -1276.46636390359 -0.000000086749 -1276.46636391223 -0.000000008632 -1276.46636391280 -0.000000000578 -1276.46636391281 -0.000000000005 -1276.46636391277 0.000000000039 -1276.46636391 15 1.271782964994e+03 -7.680518338951e+03 2.790433136600e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.86590316e-01 -1.91042782e+00 -1.92283713e-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 8 8 8 8 8 8 8 8 8 8 7 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 0.003315670 -0.015940466 0.001963820 0.005048269 0.019683791 -0.023236316 0.012346622 0.003058203 0.023645992 0.007115442 -0.023098828 -0.008187580 -0.010361466 0.031556613 0.008094899 -0.020267981 -0.025806586 0.015058381 -0.024172358 0.006860415 -0.006906105 0.021275658 -0.012227246 0.005334252 0.008554541 0.007968659 0.023004464 -0.019066267 0.020141695 0.003778446 0.005934508 0.003743143 -0.000148670 -0.007639064 0.006600824 0.013749460 -0.008727892 -0.002230442 -0.018586298 -0.008033898 0.009139467 -0.011487590 0.007142150 -0.005891785 -0.006820135 0.013666476 0.011609360 -0.006040375 0.006369764 -0.004534479 -0.013841590 0.005896767 -0.007244107 0.004383211 0.001645922 -0.003097241 -0.005680824 -0.000892475 0.009909102 -0.014681893 -0.014868417 -0.003266102 0.004883634 0.018353908 0.000257782 -0.007087273 0.009259859 -0.001470005 0.018525581 -0.003058193 -0.000038805 0.002987067 -0.005178975 -0.004449435 -0.002629725 -0.004469075 0.008848441 -0.002282525 0.004591218 -0.008660010 0.007992972 0.009046951 0.009967954 0.004117124 0.007918201 -0.001320094 0.000252768 -0.000568028 -0.006491385 0.001396738 -0.006440694 0.000441571 0.008786507 -0.004266552 0.006456034 -0.005394108 -0.006784944 -0.004122296 -0.005773340 0.015560003 0.002683695 0.000588314 0.004899140 -0.006616946 -0.001315498 -0.000723406 -0.006946442 -0.006012943 -0.003878797 0.002131639 0.004873359 0.001416033 -0.008573506 -0.010041910 -0.013091036 0.000937007 0.001632700 -0.002196924 -0.001568003 0.002490452 0.002520012 -0.004421624 -0.003711953 0.003432522 0.003540039 0.005954119 -0.003750167 -0.003492404 0.002703253 -0.002954231 -0.002098755 -0.000605726 0.000812849 -0.001038067 -0.000448961 -0.004731647 -0.000890371 -0.005276176 0.031556613 0.009747820 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1276.51054061917 -1276.51056270063 -0.000022081457 -1276.51056100016 0.000001700473 -1276.51056370695 -0.000002706793 -1276.51056371462 -0.000000007673 -1276.51056372121 -0.000000006587 -1276.51056372147 -0.000000000259 -1276.51056372150 -0.000000000026 -1276.51056372 8 1.270871767084e+03 -7.643606332750e+03 2.772620402632e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=741509961. IVT= 250482 IEndB= 250482 NGot= 939524096 MDV= 208640964 LenX= 208640964 LenY= 208564347 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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1S|2S|45 H 1S|2S|46 H 1S|2S 1.13234 0.85934 0.93700 0.93993 0.96385 1.29308 1.16985 0.18299 0.45760 0.34366 1.13241 0.85931 0.94321 0.92587 1.27422 1.04835 1.08234 0.43830 0.27796 0.30195 1.13228 0.85954 0.93179 0.93440 1.18287 1.19250 1.07662 0.40248 0.42919 0.37199 1.13235 0.85945 0.94392 0.92863 1.20680 0.96440 1.26624 0.42351 0.25675 0.46659 1.13237 0.85941 0.94762 0.92395 1.28604 0.99009 1.15819 0.47371 0.29163 0.35572 1.13239 0.85942 0.94680 0.92926 1.23494 1.21956 0.97108 0.47676 0.46610 0.20527 1.13236 0.85942 0.94650 0.92946 0.96517 1.22669 1.24308 0.25096 0.42521 0.44749 1.13232 0.85949 0.94057 0.92465 1.08720 1.02854 1.32932 0.38832 0.25982 0.51733 1.13233 0.85947 0.94170 0.92805 1.16714 1.20006 1.07520 0.37537 0.43802 0.35223 1.13233 0.85955 0.94071 0.91531 1.05751 1.29669 1.08741 0.34316 0.52708 0.31414 1.15930 0.83117 0.82816 0.79128 1.11772 0.94592 1.01687 0.42155 0.24421 0.25242 1.17443 0.81392 0.74281 0.55578 0.71254 0.91002 0.93088 -0.04125 0.04477 0.15055 1.17443 0.81401 0.73276 0.61638 0.89565 0.86524 0.78909 0.11492 0.15602 0.03210 1.17439 0.81397 0.73922 0.55802 0.89393 0.73123 0.93815 0.09404 -0.00302 0.21434 1.17442 0.81400 0.73758 0.56389 0.88303 0.73461 0.93540 0.06030 0.01001 0.24407 1.17444 0.81399 0.74023 0.55934 0.85629 0.87308 0.82356 0.14763 0.14926 0.14373 1.17441 0.81404 0.73991 0.53434 0.73927 0.88829 0.93097 -0.02244 0.08785 0.20827 1.17459 0.81386 0.76158 0.54405 0.85086 0.75041 0.87298 0.04692 0.08024 0.14664 1.17435 0.81404 0.72868 0.58524 0.89069 0.79123 0.91629 0.14297 0.02495 0.20206 1.17442 0.81397 0.73940 0.54489 0.78589 0.84993 0.92071 0.05084 0.08979 0.15872 1.17441 0.81397 0.73962 0.56175 0.87854 0.89380 0.78713 0.13422 0.08808 0.04044 1.17442 0.81393 0.74560 0.53838 0.89493 0.90622 0.75957 0.11357 0.01734 0.03821 1.17439 0.81412 0.74319 0.64337 0.72557 0.87141 0.99371 0.05405 0.10186 0.28503 0.51157 0.26652 0.51646 0.24060 0.50960 0.25110 0.51430 0.22988 0.51247 0.20656 0.51120 0.26855 0.51804 0.26735 0.51329 0.22141 0.51168 0.24606 0.51199 0.26825 0.50897 0.22307 0.51288 0.27108 0.51092 0.21869 0.48822 0.19178 0.50070 0.21428 0.45252 0.14258 0.48062 0.16143 0.47791 0.18122 0.48531 0.17476 0.48332 0.16781 0.46947 0.16384 0.47808 0.15299 0.48118 0.14225 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 O O O O O O O O O O N 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 -0.279657 -0.283926 -0.513683 -0.448628 -0.418720 -0.441581 -0.426338 -0.467559 -0.469575 -0.473890 -0.608596 0.005548 -0.190598 -0.154269 -0.157310 -0.281539 -0.094918 -0.042152 -0.270509 -0.128565 -0.111968 -0.002158 -0.406711 0.221912 0.242942 0.239302 0.255821 0.280978 0.220254 0.214616 0.265302 0.242258 0.219756 0.267964 0.216042 0.270395 0.320005 0.285015 0.404908 0.357950 0.340876 0.339936 0.348869 0.366693 0.368938 0.376569 0.00000 7.22504590e-01 -1.02739046e+00 -5.33193474e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8364 -2.6114 -1.3552 3.4682 -157.4014 -140.9665 -126.3488 12.9485 -16.3221 0.6051 -15.8291 0.6057 15.2234 12.9485 -16.3221 0.6051 41.0352 -18.1381 -0.5296 45.0344 -43.2420 33.1354 -20.1643 -24.1391 -13.8151 -8.6811 -7485.3070 -2497.2600 -620.7858 376.1051 -125.8725 127.0063 -28.5530 14.5309 -19.3360 -1725.0504 -1155.7553 -493.6198 35.1685 -64.4436 16.0894 0 -1276.5105637 5.982E-9 5.561E-5 -11.7685838,0.4503444,11.3182394,9.6268871,-12.1350868,0.4498703 C01 [X(C12H23N1O10)] 0.7225046 -1.0273905 -0.5331935 @ -0.000016777 0.000034116 0.000126215 -0.000101339 -0.000059623 0.000005355 -0.000065019 -0.000141293 0.000024111 0.000013231 0.000036915 -0.000012935 -0.000065789 0.000011537 0.000010064 0.000019637 -0.000050421 0.000016889 0.000008950 0.000018843 0.000018569 -0.000020424 -0.000008745 0.000022227 -0.000032416 -0.000014749 -0.000059151 0.000046880 0.000020284 -0.000111610 -0.000004091 -0.000019125 0.000002260 -0.000158510 -0.000135413 0.000005972 -0.000103196 0.000168003 0.000005352 0.000150207 0.000015363 0.000004313 -0.000011746 -0.000031807 -0.000054801 -0.000073167 0.000010658 -0.000097136 -0.000020107 0.000002504 0.000019623 0.000259019 0.000052305 -0.000166960 -0.000157859 0.000099777 0.000077335 0.000037663 -0.000012251 -0.000037738 0.000059608 -0.000018769 0.000092201 0.000016655 0.000035274 0.000040847 -0.000035474 -0.000066741 0.000070614 -0.000017571 -0.000008857 0.000001274 0.000034746 -0.000014673 0.000030836 -0.000044160 0.000000825 0.000005507 0.000081286 -0.000027371 -0.000012002 -0.000012910 -0.000006114 0.000021220 0.000015839 0.000016722 0.000006900 -0.000003606 -0.000006901 -0.000002488 0.000013403 -0.000012548 -0.000018697 0.000020977 0.000009580 0.000013695 0.000013880 0.000003361 -0.000007293 -0.000008871 -0.000003087 -0.000029873 0.000006571 -0.000012425 -0.000008747 -0.000000224 0.000016765 -0.000013918 0.000003170 -0.000017241 0.000014588 0.000017718 -0.000005999 -0.000014954 0.000100287 0.000072740 -0.000045967 -0.000008068 0.000016950 -0.000000903 0.000048919 0.000006775 0.000021487 -0.000017571 0.000028141 0.000010076 0.000015790 0.000011981 -0.000032070 -0.000008171 -0.000010387 -0.000005690 -0.000014152 0.000003119 -0.000000310 0.000016782 -0.000007997 0.000065715 318.1290999999998 AuxInfo=1/0/N:23,22,19,21,20,17,15,16,13,14,12,18,11,10,9,8,7,5,6,3,4,2,1/E:(7,8)(9,10)(18,19)(20,21)/rA:46OOOOOOOOOONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s3s12;s4s12;s5s13;s6s14;s7s15s16;s1s2;s11s18;s8s19;s9s20;s2s21;s10s22;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s11;s11;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2033 CBGUSER 000195863 EM64L-G09RevD.01 1-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 132 C1[X(C12H23NO10)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 318.1290999999998 0 1 AuxInfo=1/0/N:23,22,19,21,20,17,15,16,13,14,12,18,11,10,9,8,7,5,6,3,4,2,1/E:(7,8)(9,10)(18,19)(20,21)/rA:46OOOOOOOOOONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s3s12;s4s12;s5s13;s6s14;s7s15s16;s1s2;s11s18;s8s19;s9s20;s2s21;s10s22;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s11;s11;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19969.inp" -scrdir="/scratch/" chk=000195863-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 000195863 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 16 16 16 16 16 16 16 16 16 16 14 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 2 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 (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| 0.000530 0.000097 0.076658 0.024802 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.835426e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2323.6036022394 276 644 276 91 91 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 46 46 46 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 0 318.1290999999998 AuxInfo=1/0/N:23,22,19,21,20,17,15,16,13,14,12,18,11,10,9,8,7,5,6,3,4,2,1/E:(7,8)(9,10)(18,19)(20,21)/rA:46OOOOOOOOOONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s3s12;s4s12;s5s13;s6s14;s7s15s16;s1s2;s11s18;s8s19;s9s20;s2s21;s10s22;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s11;s11;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.415893 0.000000 2.978278 3.390861 0.000000 2.794625 5.176937 4.405175 0.000000 4.971370 5.165575 2.745575 5.716304 0.000000 4.864594 6.917504 4.616667 2.913847 4.978768 0.000000 5.702308 6.963671 4.301504 4.894917 2.956706 2.926224 0.000000 4.299897 4.199095 6.476839 6.188083 8.895909 8.685376 9.948337 0.000000 4.585795 3.732499 5.322964 6.932511 7.867276 8.700553 9.461253 2.909170 0.000000 4.263838 2.813636 2.756720 6.640470 4.266775 7.356388 6.739219 6.202218 4.308683 0.000000 2.854271 3.819075 5.786775 4.092456 7.718004 6.911506 8.238772 2.860379 4.922726 6.408988 0.000000 1.471612 3.199057 2.501200 2.428519 3.834540 3.828026 4.291871 5.770622 5.834796 4.461652 4.056003 0.000000 2.530943 3.158694 1.467261 3.818712 2.443317 4.316203 3.816144 6.562702 5.969675 3.443696 5.291237 1.550773 0.000000 2.391012 4.538751 3.039363 1.467538 4.344032 2.474711 3.845299 6.378537 6.505894 5.492018 4.647238 1.530423 2.551788 0.000000 3.900157 4.648385 2.411778 4.317728 1.458195 3.856835 2.434676 8.076898 7.472606 4.532799 6.587528 2.578004 1.556425 3.016987 0.000000 3.771320 5.643393 3.538762 2.457594 3.840819 1.487880 2.450619 7.898911 7.869690 6.192734 6.060175 2.518227 2.940759 1.537801 2.540192 0.000000 4.333717 5.661554 2.961060 3.852430 2.493735 2.489408 1.462808 8.529891 8.014994 5.554288 6.973063 2.994533 2.549992 2.587797 1.544264 1.538956 0.000000 1.444374 1.473480 3.718606 4.032843 5.490869 6.198057 6.686621 3.821725 4.281355 4.080926 2.550795 2.486186 3.157174 3.738253 4.598527 4.984373 5.385527 0.000000 2.399574 2.484901 4.992620 4.588154 7.003395 7.125169 8.033278 2.459730 3.850842 5.119524 1.473805 3.743703 4.624431 4.682205 6.074247 6.090987 6.700833 1.552681 0.000000 2.955309 2.883494 5.032669 5.163732 7.434920 7.503511 8.565115 1.462145 2.478019 4.910019 2.445800 4.416115 5.114776 5.129567 6.639562 6.618331 7.141164 2.537827 1.549021 0.000000 3.551377 2.458808 4.766241 6.122510 7.144418 8.107579 8.749661 2.425678 1.464872 3.867735 3.821093 4.845490 5.082804 5.744427 6.633899 7.118069 7.324282 2.946672 2.551376 1.532968 0.000000 2.877023 1.491691 3.361710 5.575923 5.651990 7.176618 7.451643 3.759204 2.425541 2.450363 4.256262 3.855203 3.743026 4.877237 5.262435 6.082444 6.057889 2.449048 2.926931 2.470644 1.537105 0.000000 4.172175 2.408529 3.624538 6.803877 5.580570 8.001770 7.827126 5.013295 2.970671 1.488229 5.745741 4.838441 4.245748 5.887389 5.587981 6.879098 6.524062 3.737539 4.362558 3.883669 2.594726 1.522141 0.000000 2.112297 3.583105 3.439615 2.613691 4.156473 4.155092 4.433212 6.190131 6.593441 5.164143 4.074716 1.114002 2.172848 2.162533 2.834738 2.795958 3.384470 2.689757 3.925642 4.922947 5.450536 4.551172 5.539569 0.000000 2.827668 2.620879 2.123706 4.592883 2.683275 5.353906 4.589999 6.500714 5.890053 3.047796 5.313114 2.175136 1.107144 3.494130 2.169185 3.924103 3.490883 2.911183 4.453992 5.072594 4.867201 3.499858 3.848344 2.453932 0.000000 2.584663 4.612544 2.739234 2.132370 4.543934 2.722380 4.237578 6.171953 5.979159 5.209645 4.909008 2.154759 2.829683 1.112673 3.438191 2.181125 2.889798 4.008293 4.830573 4.931767 5.446569 4.600679 5.550808 3.073136 3.834906 0.000000 4.286346 4.997231 3.390389 4.522968 2.048009 4.205376 2.587043 8.490099 8.154395 5.238315 6.721612 2.903119 2.215601 3.460763 1.104646 2.851170 2.167814 4.814286 6.299676 7.089292 7.172033 5.860009 6.245557 2.715821 2.484312 4.141623 0.000000 4.149350 5.984946 4.318473 2.626422 4.212594 2.036698 2.615721 8.296064 8.535349 6.814713 6.153286 2.836054 3.397467 2.173241 2.852895 1.105399 2.170452 5.197272 6.303767 7.055840 7.642294 6.646849 7.492513 2.660567 4.192339 3.090479 2.721494 0.000000 4.527592 5.781935 2.647470 4.233764 2.698367 2.724660 2.133293 8.487110 7.677969 5.283245 7.258707 3.412760 2.829698 2.879222 2.172411 2.173341 1.114909 5.655793 6.903654 7.102425 7.178762 5.903674 6.262323 4.076384 3.835673 2.735891 3.076713 3.083018 0.000000 2.121145 2.049777 4.193888 4.226923 5.432512 6.347545 6.585409 4.656499 5.303663 4.600355 2.933306 2.623935 3.271465 4.001874 4.504045 5.035230 5.429633 1.107875 2.225913 3.515215 3.909452 3.362660 4.449862 2.364896 2.834099 4.528686 4.462934 5.022132 5.897967 0.000000 3.345968 2.737312 5.744916 5.567280 7.577519 8.104000 8.814214 2.655647 4.157906 5.446654 2.108501 4.568964 5.304578 5.653724 6.738810 6.993041 7.525426 2.160106 1.106366 2.160334 2.793221 3.341540 4.584133 4.597309 4.925148 5.866572 6.867575 7.121342 7.781240 2.481941 0.000000 2.649304 3.291312 4.607998 4.513438 7.153845 6.726532 8.024264 2.118657 2.689973 4.969078 2.677085 4.060960 4.838645 4.478506 6.300802 5.992668 6.582852 2.814911 2.178472 1.111719 2.161136 2.697452 4.122804 4.731099 5.036165 4.122088 6.851980 6.537757 6.450347 3.866679 3.077315 0.000000 4.249931 2.687503 5.527098 6.898749 7.682411 8.981449 9.459672 2.658028 2.128121 4.246572 4.136525 5.504124 5.691345 6.562090 7.229995 7.901574 8.074005 3.305663 2.799076 2.168018 1.111936 2.192289 2.900703 5.951450 5.279275 6.383291 7.660524 8.329527 8.012615 4.059032 2.582517 3.080951 0.000000 2.443448 2.120444 2.684388 4.873324 5.266656 6.293640 6.779862 4.007113 2.698693 2.647421 4.276462 3.345395 3.303373 4.099649 4.784669 5.321898 5.343619 2.623747 3.198387 2.641890 2.163203 1.107780 2.152935 4.236558 3.398338 3.654184 5.511712 6.007662 5.078429 3.620402 3.905577 2.388933 3.093927 0.000000 4.842767 2.678741 4.538829 7.577192 6.194564 8.909925 8.596628 5.238865 3.372879 2.135318 6.079020 5.536257 4.949459 6.726489 6.262936 7.708807 7.344385 4.104350 4.620724 4.271395 2.884898 2.187825 1.106252 6.084108 4.342634 6.499853 6.792847 8.225027 7.177107 4.659512 4.575219 4.752725 2.751815 3.090389 0.000000 4.828705 3.379642 4.074555 7.324641 6.185437 8.397346 8.354034 5.216862 2.671028 2.087901 6.341287 5.544961 4.966437 6.400631 6.259817 7.408168 7.035117 4.576266 5.020656 4.228433 2.873399 2.160700 1.099464 6.359996 4.735307 5.888400 7.028174 8.130014 6.612888 5.400303 5.308060 4.332410 3.302332 2.489562 1.801789 0.000000 2.444593 4.053400 5.375448 3.135293 7.305156 5.984594 7.528553 3.452659 5.210238 6.429473 1.029530 3.510488 4.890677 3.826076 6.086703 5.245674 6.277804 2.688555 2.089570 2.839234 4.219518 4.424884 5.931948 3.602810 5.116068 4.092923 6.262335 5.372108 6.552999 3.114143 2.971460 2.658481 4.744591 4.189742 6.425315 6.484693 0.000000 3.513582 4.335603 6.459003 4.496825 8.135645 7.352222 8.590076 3.587544 5.792944 7.057938 1.024379 4.512555 5.771426 5.168813 6.969997 6.463393 7.418044 3.036105 2.118049 3.331039 4.604342 5.008929 6.443403 4.277245 5.697577 5.601307 6.945575 6.384962 7.831359 3.057265 2.334524 3.686412 4.737157 5.131799 6.664187 7.128663 1.703689 0.000000 3.248062 2.928787 1.012405 5.167471 3.185043 5.620267 5.198764 6.203023 4.734158 1.753001 5.872649 3.113699 2.051679 3.895588 3.141654 4.517528 3.917715 3.642423 4.862139 4.777304 4.221260 2.730451 2.692262 3.988776 2.213292 3.571578 4.025905 5.239411 3.599441 4.186979 5.489829 4.507929 4.901345 2.263115 3.598708 3.164809 5.623687 6.563077 0.000000 3.738817 6.125188 4.998354 0.993908 6.146926 2.411034 4.855348 6.975937 7.696266 7.406419 4.942587 3.267905 4.511517 1.996061 4.768311 2.493459 3.994202 5.017921 5.529663 6.013185 6.988241 6.443085 7.631701 3.450728 5.380355 2.476803 4.981003 2.659638 4.328463 5.211896 6.523533 5.273312 7.811251 5.660324 8.455617 8.086092 3.945058 5.328098 5.840999 0.000000 4.893510 5.012666 2.217883 5.819283 0.997121 5.089921 3.418720 8.601944 7.311380 3.705325 7.712578 3.940963 2.486943 4.373901 1.970433 4.060586 2.722482 5.473757 6.920739 7.144449 6.746370 5.238408 5.052014 4.500714 2.835205 4.326684 2.850319 4.653124 2.517226 5.609688 7.541347 6.804461 7.353724 4.775837 5.762625 5.519882 7.298401 8.241174 2.579806 6.247950 0.000000 4.965309 6.959057 4.404121 3.295327 5.058231 0.994388 3.275287 8.593184 8.374939 7.139809 7.114861 4.078855 4.430042 2.686581 4.093667 2.032893 2.680924 6.358748 7.242516 7.416044 7.939428 7.012859 7.770801 4.632767 5.524092 2.510365 4.663529 2.872884 2.489858 6.663377 8.265267 6.554938 8.882219 6.044863 8.746054 8.043908 6.186837 7.673384 5.388876 2.824638 4.977303 0.000000 6.118670 7.622687 4.909163 4.877350 3.895466 2.439532 0.993718 10.300680 9.916888 7.485611 8.542171 4.757337 4.516326 4.002083 3.284257 2.506201 1.997784 7.225716 8.475655 8.964873 9.261696 8.037982 8.504843 4.920686 5.386082 4.339885 3.454576 2.680483 2.463205 7.174259 9.321325 8.333811 10.032842 7.280966 9.329791 8.972922 7.748498 8.904999 5.862952 4.636302 4.246288 2.803936 0.000000 4.342337 4.641543 6.835311 5.868528 9.175951 8.529766 9.976931 0.998698 3.848771 6.869567 2.318934 5.778763 6.770605 6.283761 8.226644 7.804982 8.596456 3.952680 2.464158 1.968848 3.257537 4.424680 5.788216 6.084952 6.765962 6.179576 8.560628 8.113413 8.636663 4.669839 2.715812 2.422472 3.489928 4.570277 6.041971 6.068887 2.931692 2.956675 6.688795 6.620203 8.958334 8.510740 10.271137 0.000000 5.081089 4.433269 6.157628 7.262566 8.743752 9.206870 10.188143 2.443006 0.992381 5.288586 4.899752 6.427851 6.739176 7.016015 8.256564 8.448067 8.730018 4.765558 4.020433 2.539590 1.995958 3.265715 3.935922 7.140261 6.689571 6.495966 8.906710 9.086525 8.412017 5.779113 4.272625 2.792826 2.465429 3.499729 4.242940 3.643840 5.251890 5.755105 5.640751 8.000594 8.211246 8.887430 10.592649 3.390559 0.000000 4.355771 2.673903 3.054815 6.753411 4.029519 7.519463 6.659234 6.506422 4.917775 0.990025 6.443976 4.420826 3.332758 5.627421 4.336249 6.237754 5.566200 3.974975 5.141551 5.206144 4.233355 2.827821 2.026831 4.933207 2.651504 5.537115 4.865968 6.718905 5.476458 4.265067 5.342212 5.394624 4.430104 3.206491 2.262920 2.872788 6.523562 6.969499 2.176183 7.562186 3.673690 7.425848 7.481447 7.116945 5.864860 0.000000 C12H23NO10 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 0 318.1290999999998 AuxInfo=1/0/N:23,22,19,21,20,17,15,16,13,14,12,18,11,10,9,8,7,5,6,3,4,2,1/E:(7,8)(9,10)(18,19)(20,21)/rA:46OOOOOOOOOONCCCCCCCCCCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s1;s3s12;s4s12;s5s13;s6s14;s7s15s16;s1s2;s11s18;s8s19;s9s20;s2s21;s10s22;s12;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;s23;s11;s11;s3;s4;s5;s6;s7;s8;s9;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4038617 0.1640712 0.1302359 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= 17020 NPrTT= 86457 LenC2= 14843 LenP2D= 46413. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 276 RedAO= T EigKep= 1.18D-03 NBF= 276 NBsUse= 276 1.00D-06 EigRej= -1.00D+00 NBFU= 276 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= 264 264 265 265 265 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 0 1 -1276.10604731282 -1276.13139648223 -0.025349169413 -1276.48768993446 -0.356293452232 -1276.50384121859 -0.016151284131 -1276.50977891060 -0.005937692003 -1276.51022211428 -0.000443203678 -1276.51023442421 -0.000012309936 -1276.51023932722 -0.000004903005 -1276.51048309215 -0.000243764937 -1276.51048349954 -0.000000407384 -1276.51048349047 0.000000009066 -1276.51048360237 -0.000000111902 -1276.51048360578 -0.000000003411 -1276.51048360594 -0.000000000158 -1276.51048360604 -0.000000000100 -1276.51048361 15 1.270871965698e+03 -7.643606635697e+03 2.772620584153e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=741510421. IVT= 250942 IEndB= 250942 NGot= 939524096 MDV= 208640504 LenX= 208640504 LenY= 208563887 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 46. Will process 47 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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= 939523356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=741272957. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 38226 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 1.68D-14 1.00D-09 XBig12= 1.56D+02 1.47D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 1.68D-14 1.00D-09 XBig12= 2.27D+01 3.25D-01. 138 vectors produced by pass 2 Test12= 1.68D-14 1.00D-09 XBig12= 6.30D-02 2.24D-02. 138 vectors produced by pass 3 Test12= 1.68D-14 1.00D-09 XBig12= 3.36D-05 3.05D-04. 91 vectors produced by pass 4 Test12= 1.68D-14 1.00D-09 XBig12= 2.68D-09 4.02D-06. 3 vectors produced by pass 5 Test12= 1.68D-14 1.00D-09 XBig12= 2.17D-13 3.99D-08. 2 vectors produced by pass 6 Test12= 1.68D-14 1.00D-09 XBig12= 2.63D-16 1.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 648 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 169.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 196.840 1.261 172.065 2.527 2.548 138.362 273.726 2.541 270.418 6.283 3.075 254.187 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5462.400S Wed Nov 1 08:35:01 2017 -18.79670 -18.79458 -18.79174 -18.78982 -18.77017 -18.76516 -18.76082 -18.75948 -18.75857 -18.75311 -13.99787 -10.01502 -9.97531 -9.97103 -9.96940 -9.96532 -9.96323 -9.96272 -9.96189 -9.96104 -9.95931 -9.95567 -9.95291 -0.99401 -0.96716 -0.95982 -0.94722 -0.94322 -0.93946 -0.92813 -0.92536 -0.92352 -0.90973 -0.82455 -0.75840 -0.72734 -0.70615 -0.67735 -0.67189 -0.63797 -0.59395 -0.58007 -0.56942 -0.56333 -0.54282 -0.52944 -0.49665 -0.48866 -0.48553 -0.47936 -0.47677 -0.46851 -0.46234 -0.45905 -0.44755 -0.43791 -0.43636 -0.43229 -0.42347 -0.40549 -0.40178 -0.39883 -0.39225 -0.37894 -0.37659 -0.36619 -0.35639 -0.35418 -0.35304 -0.33982 -0.33148 -0.31800 -0.31474 -0.30683 -0.30390 -0.29381 -0.28766 -0.28372 -0.28243 -0.27364 -0.26533 -0.25384 -0.25104 -0.24570 -0.24038 -0.23240 -0.22824 -0.22405 -0.21928 -0.21093 -0.20427 -0.00235 0.00326 0.02320 0.02736 0.04658 0.04987 0.05191 0.06481 0.07239 0.07751 0.08227 0.08334 0.09243 0.09482 0.10245 0.10865 0.11146 0.11830 0.12034 0.12360 0.13024 0.13249 0.13949 0.14345 0.14611 0.15132 0.15462 0.15665 0.16489 0.16714 0.17148 0.17453 0.18552 0.18728 0.19784 0.20013 0.20582 0.21070 0.21286 0.22281 0.22508 0.22947 0.23314 0.24518 0.26692 0.27660 0.28914 0.30726 0.30888 0.31496 0.32053 0.33128 0.33168 0.34464 0.34737 0.35877 0.36664 0.37732 0.38049 0.38242 0.38511 0.39467 0.40042 0.41238 0.42226 0.42718 0.42934 0.43528 0.44865 0.45972 0.46672 0.47558 0.48869 0.49257 0.49813 0.50449 0.52265 0.53580 0.53932 0.55801 0.57320 0.58063 0.59302 0.60542 0.62140 0.63477 0.64601 0.65003 0.66067 0.67729 0.68996 0.71101 0.72620 0.73282 0.75012 0.76649 0.77362 0.78505 0.79623 0.79834 0.81555 0.82235 0.82824 0.83775 0.84783 0.85037 0.86998 0.87481 0.88305 0.88617 0.89506 0.91956 0.92733 0.93183 0.93507 0.95025 0.95518 0.96288 0.97024 0.99116 0.99359 1.00337 1.01036 1.01368 1.02239 1.04219 1.04970 1.05534 1.06018 1.08268 1.09378 1.10981 1.11900 1.13481 1.14510 1.14901 1.16681 1.17700 1.19306 1.20631 1.22179 1.23210 1.24695 1.27593 1.31885 1.33956 1.36186 1.37891 1.40804 1.44369 1.47046 1.53617 1.62366 1.65460 1.67746 1.74076 1.74931 1.75416 1.76515 1.83482 1.85157 1.93085 22.38988 22.42763 22.51329 22.54406 22.55225 22.55524 22.60295 22.62186 22.63967 22.65144 22.65880 22.67283 31.47097 41.45045 41.45466 41.49650 41.51229 41.52358 41.52923 41.54462 41.57811 41.58762 41.61702 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 O O O O O O O O O O N 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 -0.279604 -0.283854 -0.513693 -0.448649 -0.418715 -0.441593 -0.426357 -0.467564 -0.469610 -0.473876 -0.608579 0.005866 -0.190614 -0.154172 -0.157373 -0.281584 -0.094735 -0.042575 -0.270244 -0.128740 -0.111661 -0.002442 -0.406710 0.221787 0.242940 0.239222 0.255773 0.280969 0.220182 0.214672 0.265284 0.242321 0.219693 0.268048 0.216032 0.270398 0.319981 0.285021 0.404913 0.357952 0.340878 0.339931 0.348864 0.366695 0.368950 0.376572 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 O O O O O O O O O O N C C C C C C C C C C C C -0.279604 -0.283854 -0.108780 -0.090696 -0.077837 -0.101662 -0.077493 -0.100869 -0.100660 -0.097304 -0.003577 0.227653 0.052326 0.085050 0.098401 -0.000615 0.125447 0.172097 -0.004961 0.113581 0.108032 0.265607 0.079720 0.00000 7.77249227e-01 -1.00531842e+00 -4.97321383e-01 1.96840264e+02 1.26062127e+00 1.72064553e+02 2.52666416e+00 2.54806174e+00 1.38361992e+02 -7.0265 0.0002 0.0007 0.0008 2.9077 11.8238 36.5262 41.3286 53.4709 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 36.0642 41.2440 53.4511 71.1678 77.8901 103.3603 108.9475 125.1134 126.1731 145.4543 175.9987 197.9244 209.7747 220.4567 231.8109 236.4406 244.6227 262.3476 272.2612 284.4980 301.7544 325.1180 339.7665 347.2737 357.3362 382.0493 385.0701 397.6818 402.2895 420.7457 430.7397 434.4983 436.8207 440.9368 474.4973 494.6414 510.0260 517.9052 527.6044 556.8623 570.0990 581.1372 593.2712 632.4447 684.1753 710.2990 727.1000 772.2035 799.2448 825.6163 848.7706 866.1054 904.4206 911.6333 921.8122 938.7253 968.7918 973.4644 981.3675 1000.5125 1006.5624 1014.4516 1023.4719 1034.7476 1059.4133 1060.7713 1068.8962 1071.7001 1076.2404 1092.2437 1104.3291 1113.1933 1118.0918 1138.1036 1157.1653 1166.3362 1183.3837 1193.5633 1217.3125 1224.1760 1234.6977 1237.9953 1242.2946 1260.5297 1262.4091 1271.1351 1291.0202 1295.5095 1297.0019 1299.9419 1307.8717 1319.8239 1324.7133 1333.9322 1337.3263 1341.3775 1344.2071 1352.5355 1365.4724 1379.4847 1379.8256 1384.7691 1393.3139 1404.2014 1407.1954 1411.5710 1437.2245 1462.6617 1643.0904 2934.8658 2941.6807 2958.7181 2964.6618 2973.6515 3003.5965 3008.0601 3011.1366 3022.3969 3034.0585 3050.1260 3057.4316 3126.3337 3151.5397 3430.7034 3443.4959 3471.5447 3514.7057 3520.6079 3523.3140 3547.9247 3567.1149 3583.0677 5.4211 6.3483 7.1030 6.7194 3.9228 5.5078 6.3974 4.7084 4.9551 5.5547 4.8987 5.6233 3.9853 4.3733 4.3084 4.4181 4.2399 5.0568 6.0602 4.7620 4.7814 3.8900 5.2106 1.3128 1.7980 2.4474 2.7190 3.5294 3.0494 4.1131 2.0838 1.3121 1.8314 1.3916 2.4182 1.4845 1.4046 5.9086 2.5301 2.9360 3.0801 1.2729 3.0702 3.8650 3.8404 4.7452 2.8044 1.8488 2.6588 1.4304 2.6945 2.7524 3.1874 4.2386 5.6881 4.5733 6.4638 2.9252 3.7497 2.9242 3.3102 4.1728 2.8196 3.7844 2.4731 2.7756 3.3217 2.8854 3.9276 3.0398 2.5231 2.2239 1.7286 2.8193 1.5942 1.2265 1.5218 1.5700 1.4295 1.3208 1.2459 1.3721 1.3057 1.3380 1.1613 1.2722 1.2670 1.2252 1.2005 1.2123 1.2183 1.2541 1.2092 1.3991 1.3455 1.3100 1.2721 1.2076 1.3553 1.2325 1.3475 1.5669 1.1594 1.6375 1.7056 1.6136 1.2136 1.0811 1.0914 1.0821 1.0814 1.0817 1.0836 1.0852 1.0866 1.0777 1.0855 1.0721 1.0857 1.0850 1.0853 1.1006 1.0714 1.0479 1.0634 1.0641 1.0656 1.0654 1.0652 1.0658 1.0958 1.0658 0.0042 0.0064 0.0120 0.0201 0.0140 0.0347 0.0447 0.0434 0.0465 0.0692 0.0894 0.1298 0.1033 0.1252 0.1364 0.1455 0.1495 0.2051 0.2647 0.2271 0.2565 0.2423 0.3544 0.0933 0.1353 0.2105 0.2375 0.3289 0.2908 0.4290 0.2278 0.1459 0.2059 0.1594 0.3208 0.2140 0.2153 0.9338 0.4150 0.5364 0.5898 0.2533 0.6367 0.9108 1.0592 1.4106 0.8735 0.6495 1.0007 0.5745 1.1437 1.2165 1.5361 2.0755 2.8478 2.3744 3.5744 1.6332 2.1277 1.7247 1.9760 2.5301 1.7402 2.3874 1.6354 1.8401 2.2361 1.9526 2.6804 2.1366 1.8129 1.6237 1.2732 2.1516 1.2577 0.9830 1.2556 1.3177 1.2480 1.1662 1.1191 1.2390 1.1872 1.2526 1.0904 1.2111 1.2442 1.2115 1.1898 1.2070 1.2278 1.2872 1.2503 1.4667 1.4178 1.3888 1.3543 1.3016 1.4889 1.3819 1.5115 1.7703 1.3261 1.9024 1.9899 1.8943 1.4770 1.3628 1.7360 5.4914 5.5137 5.5790 5.6113 5.6539 5.7757 5.7455 5.7990 5.7702 5.8887 5.9471 5.9776 6.3382 6.2696 7.2669 7.4295 7.5558 7.7557 7.7805 7.7911 7.9042 8.2148 8.0619 0.6852 1.9136 2.1943 2.0368 13.6801 3.6692 3.0174 7.0160 0.8238 3.9671 4.1792 16.9181 4.0545 4.8440 40.1548 4.2865 11.2013 28.2679 24.0900 13.6662 3.0602 13.3831 7.7729 18.7036 16.7155 3.3379 7.5835 6.3856 24.4686 9.3405 17.0894 311.3139 20.5933 127.6486 18.6685 118.5364 200.7048 4.1708 137.5942 24.6254 64.5205 113.4704 6.8583 8.1962 68.7262 34.1142 39.6285 253.9695 30.9308 14.0062 44.1211 28.9808 82.0317 13.0574 174.9963 146.2314 23.0831 40.8254 96.5652 137.7259 14.5110 27.4297 40.6171 34.7515 29.4936 169.0519 37.1126 43.5058 14.4609 65.6917 14.5329 28.7903 49.1062 5.5894 5.1735 80.4233 8.8445 26.2717 16.8220 4.6354 12.5540 59.1185 21.7525 1.6375 6.1802 21.5348 11.9425 17.7021 53.2342 5.2942 36.4483 11.7485 8.2080 7.2929 4.6862 7.9539 3.5065 23.6987 15.3253 47.6313 4.4680 10.5905 14.6967 3.5393 8.0621 4.5684 31.2161 5.4567 37.0110 26.4533 12.5788 7.4484 39.7802 49.3195 31.0467 13.1881 21.1444 51.9261 42.8762 1.8465 37.1091 6.3927 770.5898 16.2256 34.4871 10.9430 12.9042 2.2751 16.0201 22.0841 15.6352 19.8259 8 8 8 8 8 8 8 8 8 8 7 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 -0.01 -0.01 0.04 0.00 -0.06 -0.06 0.04 -0.03 0.09 -0.05 -0.03 -0.14 0.05 0.06 0.20 -0.08 -0.10 -0.19 0.00 0.05 0.01 0.02 0.04 0.08 0.07 0.13 -0.12 -0.02 0.00 0.00 -0.02 -0.05 0.20 0.00 0.01 0.01 0.01 0.02 0.07 -0.04 -0.04 -0.06 0.02 0.06 0.09 -0.03 -0.01 -0.09 -0.01 -0.01 0.02 0.00 -0.06 0.03 -0.01 -0.06 0.08 0.02 0.04 0.04 0.03 0.04 -0.08 0.02 0.02 -0.09 0.01 0.02 -0.15 0.03 0.06 -0.02 0.02 0.04 0.09 -0.07 -0.11 -0.03 0.01 0.14 0.06 0.00 0.07 -0.15 -0.01 -0.09 0.06 0.01 -0.12 0.03 -0.01 -0.13 0.06 0.03 0.10 0.08 0.00 -0.02 -0.12 0.04 0.05 -0.05 -0.09 0.00 -0.25 0.12 0.06 -0.21 -0.04 0.00 0.20 -0.02 -0.12 0.23 0.03 -0.02 0.08 -0.08 -0.06 -0.21 0.07 -0.02 0.22 -0.11 -0.18 -0.15 -0.02 0.00 -0.06 0.00 0.02 0.16 0.07 0.14 -0.09 -0.11 0.09 0.02 0.00 0.00 -0.09 0.04 0.00 -0.04 0.08 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