Gaussian 09 GINC-KIMIK2022 CBGUSER 000116430 EM64L-G09RevD.01 28-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 332.22499999999974 2 1 AuxInfo=1/0/N:11,12,13,14,25,26,20,23,24,17,8,10,16,19,7,9,22,21,15,18,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,17.3,18.3,19.3,20.3,21.4,22.4,25.1,26.1/rA:60OO1OO1N4N4CCCCCCCCC3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s5;s5;s6;s6;s2s7;s1s8;s15;s4s9;s3s10;s17;s18;s20;s21;s21;s22s23;s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s23;s24;s25;s26;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26869.inp" -scrdir="/scratch/" chk=000116430.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000116430 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 16 59 15 19 60 18 7 8 11 12 9 10 13 14 15 27 28 16 29 30 18 31 32 19 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 47 48 20 49 50 21 51 52 22 53 54 23 24 25 26 25 55 26 56 57 58 1.4215 0.9724 1.23 1.4214 0.9725 1.2288 1.4828 1.5353 1.5353 1.5353 1.5218 1.5218 1.5219 1.522 1.5109 1.0933 1.0974 1.516 1.0955 1.0973 1.5114 1.088 1.0977 1.516 1.0955 1.0973 1.0952 1.0937 1.0922 1.0929 1.0951 1.0939 1.0954 1.0939 1.0922 1.0929 1.0952 1.094 1.5203 1.0899 1.0921 1.5333 1.0964 1.0939 1.4916 1.0918 1.0889 1.4916 1.0981 1.0981 1.3765 1.3766 1.3949 1.395 1.3949 1.0838 1.3949 1.0857 1.0868 1.0868 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 16 19 7 7 7 8 8 11 9 9 9 10 10 13 5 5 5 15 15 27 5 5 5 16 16 29 6 6 6 18 18 31 6 6 6 19 19 33 5 5 5 35 35 36 5 5 5 38 38 39 6 6 6 41 41 42 6 6 6 44 44 45 2 2 7 1 1 1 8 8 47 15 15 15 20 20 49 4 4 9 3 3 3 10 10 51 17 17 17 22 22 53 18 18 23 20 20 25 21 21 25 21 21 26 22 22 23 22 22 24 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 59 60 8 11 12 11 12 12 10 13 14 13 14 14 15 27 28 27 28 28 16 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 7 17 17 8 47 48 47 48 48 20 49 50 49 50 50 9 21 21 10 51 52 51 52 52 22 53 54 53 54 54 23 24 24 25 26 26 25 55 55 26 56 56 23 57 57 24 58 58 107.6091 107.4962 110.8534 110.8462 110.8423 108.0549 108.0634 108.064 109.4836 109.4734 109.4655 109.4628 109.4716 109.4704 111.5208 110.6015 108.2852 111.6701 107.9755 106.5678 109.2738 109.5045 107.8059 112.0152 110.9507 107.1821 111.0838 108.3917 107.4716 115.6438 107.7793 106.0658 109.2755 109.803 107.8569 112.0748 110.7773 106.9468 107.8488 108.8003 109.9378 109.8382 108.2921 112.0353 109.7035 107.5268 109.0869 108.5465 111.8519 110.0273 107.7102 109.2279 110.2231 109.5537 107.9887 112.0338 110.2525 107.7784 108.9218 108.5249 111.4716 109.8188 122.1623 122.3517 115.486 109.5605 106.1019 105.6108 113.7944 113.2474 107.9745 113.0942 107.777 108.4785 109.9033 109.2405 108.2218 122.0702 119.4172 118.5126 109.5618 105.2384 105.9403 112.7581 114.4956 108.2301 112.2144 109.8644 109.8432 109.7841 109.8058 105.0861 118.6589 118.6529 122.6882 119.9995 120.0013 119.9992 118.6538 123.616 117.6706 118.6658 122.0743 119.2586 120.0034 120.6626 119.3324 119.9896 120.6992 119.3109 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 59 59 59 60 60 60 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 10 10 10 13 13 13 14 14 14 9 9 9 13 13 13 14 14 14 9 9 9 10 10 10 14 14 14 9 9 9 10 10 10 13 13 13 5 5 27 27 28 28 5 5 5 29 29 29 30 30 30 6 6 31 31 32 32 6 6 6 33 33 33 34 34 34 2 2 2 7 7 7 15 15 15 49 49 49 50 50 50 4 4 9 9 17 17 53 53 54 54 18 18 24 24 18 18 23 23 20 20 26 26 20 20 25 25 21 21 55 55 21 21 56 56 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 16 16 16 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 8 47 48 10 51 52 15 27 28 15 27 28 15 27 28 16 29 30 16 29 30 16 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 18 31 32 18 31 32 18 31 32 19 33 34 19 33 34 19 33 34 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 2 17 2 17 2 17 1 47 48 1 47 48 1 47 48 4 21 4 21 4 21 3 51 52 3 51 52 3 51 52 20 49 50 20 49 50 22 53 54 22 53 54 22 53 54 23 24 23 24 25 26 25 26 25 26 25 55 25 55 26 56 26 56 23 57 23 57 24 58 24 58 22 57 22 57 22 58 22 58 58.8793 -177.876 -63.41 -60.3516 178.1622 63.6425 -59.9955 64.9141 -178.6598 60.0004 -175.09 -58.6639 -179.9995 -55.0899 61.3361 -62.8965 60.138 176.4287 175.4552 -61.5102 54.7805 58.7524 -178.213 -61.9223 164.7392 45.6454 -77.3848 -73.6081 167.2981 44.2679 43.0943 -75.9995 160.9703 45.1973 -72.6685 168.036 -76.4585 165.6756 46.3802 166.8446 48.9788 -70.3167 -59.9946 68.1017 -177.6685 60.004 -171.8997 -57.6699 -179.9992 -51.9029 62.3269 -61.2483 62.056 178.255 178.7466 -57.9491 58.2499 58.7526 -177.9432 -61.7442 164.5112 45.5984 -77.8994 -75.4774 165.6098 42.112 44.5174 -74.3954 162.1068 46.0061 -72.2847 168.6171 -74.0059 167.7034 48.6051 166.0048 47.714 -71.3842 -61.3494 118.5816 174.3396 -5.7293 57.4997 -122.5692 -178.4453 62.9775 -60.8352 60.0268 -58.5504 177.6369 -59.7097 -178.2869 57.9004 -62.2942 117.7627 173.6375 -6.3056 55.1926 -124.7505 -178.4419 -61.599 62.7296 59.6118 176.4547 -59.2166 -59.7478 57.0951 -178.5763 -1.8025 -123.4955 119.5443 178.2666 56.5735 -60.3866 -179.4544 -57.023 58.1014 -58.9646 63.4668 178.5913 59.6297 -177.9389 -62.8144 -149.935 30.036 30.0097 -150.0193 -89.9511 90.0043 147.572 -32.4727 32.5143 -147.5304 179.9864 2.8638 0.0166 -177.106 -179.9799 0.4342 -0.0101 -179.596 179.9704 -0.5102 0.0151 179.5345 -179.9638 -0.1754 -0.0085 179.78 -0.0188 -179.5446 177.2757 -2.2501 0.0058 -179.7856 179.6036 -0.1878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 337 360 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 19631 LenP2D= 58572. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 6.53D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Using GEDIIS/GDIIS optimizer. local minimum Step number 51 out of a maximum of 337 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00104 0.00112 0.00164 0.00201 0.00244 0.00247 0.00276 0.00308 0.00388 0.00408 0.00467 0.00513 0.00571 0.00699 0.00963 0.01301 0.01348 0.01659 0.01942 0.02137 0.02165 0.02194 0.02230 0.02304 0.02354 0.02465 0.03025 0.03474 0.03556 0.03688 0.04022 0.04147 0.04333 0.04524 0.04768 0.04912 0.04980 0.04989 0.05146 0.05267 0.05303 0.05352 0.05438 0.05505 0.05678 0.05694 0.05711 0.05766 0.05784 0.05835 0.05851 0.05906 0.05936 0.05994 0.06021 0.06097 0.06329 0.06472 0.08809 0.08904 0.09362 0.09507 0.09767 0.09952 0.11454 0.11622 0.12437 0.12597 0.12895 0.13055 0.13193 0.13374 0.13620 0.13814 0.14779 0.14794 0.15336 0.15793 0.15908 0.15956 0.15968 0.15977 0.15991 0.16006 0.16015 0.16021 0.16029 0.16042 0.16076 0.16093 0.16118 0.16170 0.16595 0.16916 0.17822 0.18957 0.21070 0.21634 0.22031 0.22067 0.22333 0.22976 0.23947 0.24132 0.24360 0.24783 0.25037 0.25192 0.25476 0.26019 0.27779 0.28739 0.28889 0.29125 0.29173 0.29844 0.30045 0.30271 0.30487 0.30594 0.31108 0.31428 0.32235 0.32517 0.32900 0.33263 0.33684 0.33891 0.33914 0.33992 0.33999 0.34067 0.34084 0.34130 0.34165 0.34217 0.34225 0.34239 0.34295 0.34344 0.34367 0.34371 0.34380 0.34413 0.34441 0.34508 0.34557 0.34636 0.34694 0.34737 0.34924 0.34981 0.35121 0.35199 0.35206 0.35319 0.35328 0.35672 0.37343 0.42338 0.42622 0.43297 0.43579 0.45657 0.46628 0.46967 0.47344 0.48864 0.50082 0.52706 0.54221 0.88824 0.91030 RFO step: Lambda=-1.04235311D-08. 1 2 0.00113133 0.00000046 0.00000024 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 2.75616 1.86997 2.37065 2.75507 1.87125 2.39407 2.90600 2.93080 2.90827 2.89579 2.90186 2.94741 2.90163 2.89706 2.92571 2.08687 2.09142 2.91321 2.07893 2.08314 2.92734 2.08670 2.08820 2.92294 2.07830 2.08528 2.07979 2.08155 2.07415 2.07860 2.08066 2.07952 2.07989 2.08166 2.07421 2.07816 2.08063 2.07889 2.88288 2.10233 2.09366 2.93496 2.09441 2.10136 2.80660 2.08618 2.09438 2.87638 2.09209 2.08434 2.69084 2.69440 2.68422 2.68942 2.66136 2.07079 2.65301 2.06875 2.07035 2.07186 1.94603 1.94372 1.95961 1.92791 1.88350 1.88748 1.91786 1.88631 1.97643 1.93046 1.87449 1.88989 1.90414 1.88643 2.03330 1.88601 1.86702 1.90731 1.89487 1.86861 2.01512 1.87229 1.85610 1.90224 1.92304 1.89094 2.01493 1.87198 1.86118 1.91675 1.91582 1.87778 2.02173 1.85718 1.84796 1.92957 1.88829 1.91620 1.88837 1.90065 1.89977 1.91505 1.92921 1.93001 1.91675 1.90426 1.89589 1.91600 1.91757 1.91318 1.88912 1.90208 1.89936 1.91624 1.92261 1.93367 1.91703 1.90593 1.89643 1.91782 1.91231 1.91416 2.13144 2.14477 2.00696 1.77788 1.93031 1.95755 1.95815 1.94722 1.89214 1.95678 1.92238 1.87353 1.94966 1.91497 1.84140 2.09808 2.13748 2.04757 1.86917 1.82674 1.95563 1.95745 1.94816 1.90359 1.98025 1.89285 1.89480 1.91102 1.92605 1.85436 2.15363 2.05532 2.07400 2.10271 2.11355 2.06638 2.09912 2.11977 2.06428 2.10233 2.06887 2.11177 2.11299 2.08466 2.08538 2.11144 2.09268 2.07864 2.72371 -1.47508 0.63951 -1.47330 2.72896 0.66852 -1.03197 1.12198 3.12867 1.07640 -3.05283 -1.04615 3.13503 -0.99421 1.01248 -1.16102 0.96305 2.98351 2.99066 -1.16846 0.85200 0.93535 3.05941 -1.20331 3.00266 0.92202 -1.18338 -1.12969 3.07286 0.96746 0.94575 -1.13489 3.04290 0.97107 -1.12972 3.06862 -1.17089 3.01150 0.92666 3.05625 0.95546 -1.12938 -1.02154 1.12093 3.12857 1.10341 -3.03730 -1.02967 -3.12491 -0.98245 1.02519 -0.81201 1.34028 -2.90453 -2.95954 -0.80725 1.23113 1.27445 -2.85645 -0.81806 3.10180 1.01848 -1.09198 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-0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00003 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00005 -0.00003 -0.00007 0.00005 0.00003 -0.00001 0.00002 -0.00001 0.00008 -0.00005 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00005 0.00005 -0.00008 0.00008 0.00003 0.00005 -0.00001 -0.00004 -0.00004 0.00004 -0.00001 0.00002 0.00004 0.00001 0.00002 -0.00007 -0.00002 0.00003 0.00001 -0.00002 -0.00002 0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00006 0.00007 -0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00004 -0.00005 -0.00001 0.00002 0.00004 -0.00004 -0.00001 0.00002 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00009 0.00001 -0.00001 0.00004 0.00005 0.00000 -0.00002 0.00002 0.00000 0.00003 -0.00002 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00053 0.00056 0.00047 -0.00026 -0.00026 -0.00027 0.00012 -0.00004 -0.00001 0.00009 -0.00007 -0.00004 0.00012 -0.00004 -0.00001 -0.00010 -0.00012 -0.00016 -0.00010 -0.00013 -0.00016 -0.00009 -0.00012 -0.00015 -0.00015 -0.00013 -0.00012 -0.00022 -0.00020 -0.00019 -0.00021 -0.00019 -0.00018 -0.00017 -0.00016 -0.00016 -0.00011 -0.00010 -0.00010 -0.00010 -0.00009 -0.00009 0.00031 0.00038 0.00038 0.00030 0.00037 0.00037 0.00028 0.00035 0.00035 0.00010 0.00011 0.00007 0.00012 0.00013 0.00009 0.00015 0.00016 0.00012 0.00017 0.00018 0.00009 0.00022 0.00023 0.00015 0.00018 0.00019 0.00011 0.00038 0.00039 0.00038 0.00029 0.00030 0.00029 0.00033 0.00034 0.00033 0.00003 0.00004 0.00018 0.00019 0.00015 0.00016 -0.00040 -0.00037 -0.00037 -0.00039 -0.00037 -0.00036 -0.00038 -0.00035 -0.00035 -0.00027 -0.00024 -0.00035 -0.00032 -0.00030 -0.00027 -0.00051 -0.00054 -0.00047 -0.00053 -0.00056 -0.00049 -0.00051 -0.00053 -0.00047 0.00051 0.00052 0.00051 0.00051 0.00051 0.00050 0.00008 0.00012 0.00013 0.00009 0.00013 0.00014 0.00008 0.00011 0.00012 0.00011 -0.00001 0.00008 -0.00004 0.00055 0.00055 0.00053 0.00052 0.00052 0.00052 -0.00015 -0.00018 -0.00003 -0.00006 0.00010 0.00009 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00003 -0.00004 0.00002 -0.00005 0.00001 0.00004 0.00001 0.00007 0.00004 0.00006 0.00000 0.00006 0.00001 2.75614 1.86996 2.37063 2.75510 1.87124 2.39406 2.90597 2.93081 2.90826 2.89580 2.90186 2.94741 2.90162 2.89704 2.92574 2.08687 2.09141 2.91322 2.07894 2.08314 2.92734 2.08671 2.08821 2.92292 2.07830 2.08528 2.07979 2.08155 2.07415 2.07860 2.08067 2.07952 2.07990 2.08166 2.07421 2.07816 2.08063 2.07889 2.88291 2.10234 2.09366 2.93497 2.09442 2.10134 2.80663 2.08618 2.09438 2.87638 2.09208 2.08433 2.69084 2.69440 2.68422 2.68941 2.66136 2.07079 2.65302 2.06875 2.07035 2.07186 1.94598 1.94370 1.95954 1.92796 1.88354 1.88747 1.91788 1.88630 1.97651 1.93041 1.87450 1.88986 1.90411 1.88642 2.03328 1.88596 1.86708 1.90723 1.89495 1.86863 2.01517 1.87228 1.85606 1.90219 1.92308 1.89093 2.01495 1.87202 1.86119 1.91677 1.91575 1.87776 2.02176 1.85719 1.84794 1.92955 1.88831 1.91618 1.88835 1.90064 1.89978 1.91505 1.92924 1.93000 1.91675 1.90426 1.89590 1.91600 1.91757 1.91318 1.88912 1.90209 1.89935 1.91623 1.92255 1.93374 1.91702 1.90595 1.89644 1.91781 1.91232 1.91415 2.13145 2.14476 2.00696 1.77792 1.93026 1.95754 1.95818 1.94725 1.89210 1.95677 1.92240 1.87354 1.94966 1.91496 1.84139 2.09809 2.13751 2.04754 1.86908 1.82674 1.95562 1.95749 1.94821 1.90359 1.98022 1.89286 1.89481 1.91105 1.92602 1.85436 2.15361 2.05534 2.07400 2.10272 2.11353 2.06638 2.09912 2.11976 2.06429 2.10233 2.06889 2.11176 2.11299 2.08465 2.08538 2.11144 2.09267 2.07865 2.72424 -1.47452 0.63998 -1.47356 2.72870 0.66825 -1.03185 1.12194 3.12866 1.07649 -3.05291 -1.04619 3.13515 -0.99425 1.01247 -1.16111 0.96292 2.98335 2.99056 -1.16859 0.85184 0.93526 3.05929 -1.20347 3.00250 0.92189 -1.18350 -1.12991 3.07266 0.96728 0.94554 -1.13508 3.04272 0.97091 -1.12988 3.06846 -1.17100 3.01140 0.92656 3.05616 0.95537 -1.12947 -1.02123 1.12131 3.12894 1.10371 -3.03693 -1.02929 -3.12464 -0.98210 1.02554 -0.81191 1.34038 -2.90445 -2.95942 -0.80712 1.23123 1.27460 -2.85629 -0.81794 3.10197 1.01866 -1.09189 -1.00603 -3.08934 1.08330 1.05445 -1.02886 -3.13940 1.07633 -1.02790 -3.11521 -1.07229 3.10667 1.01935 -3.12363 1.05533 -1.03199 -0.12359 3.01361 -2.26635 0.87084 1.98434 -1.16165 2.81822 0.75364 -1.37345 0.71033 -1.35425 2.80184 -1.36234 2.85627 0.72917 0.05475 -3.07649 -2.06383 1.08812 2.15833 -0.97291 -2.86595 -0.87142 1.27082 1.30333 -2.98532 -0.84308 -0.79550 1.19904 -2.94190 -0.30809 -2.49066 1.79611 2.83793 0.65536 -1.34105 3.05911 -1.09666 0.91110 -1.05660 1.07081 3.07857 0.97908 3.10649 -1.16893 3.09247 -0.07315 -0.05974 3.05784 -1.99904 1.17872 2.16690 -0.93853 0.13170 -2.97372 3.11039 -0.02536 -0.00694 3.14049 -3.10634 0.01374 0.01236 3.13244 -3.09270 0.02919 0.01368 3.13558 3.09794 -0.01215 -0.00822 -3.11830 -0.00616 -3.12804 3.12977 0.00789 -0.00477 3.10557 -3.12431 -0.01398 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.004774 0.001131 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.569773e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 1 1 2 3 3 4 5 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 17 18 19 19 20 20 20 21 21 22 22 23 23 24 24 25 26 16 59 15 19 60 18 7 8 11 12 9 10 13 14 15 27 28 16 29 30 18 31 32 19 33 34 35 36 37 38 39 40 41 42 43 44 45 46 17 47 48 20 49 50 21 51 52 22 53 54 23 24 25 26 25 55 26 56 57 58 1.4585 0.9895 1.2545 1.4579 0.9902 1.2669 1.5378 1.5509 1.539 1.5324 1.5356 1.5597 1.5355 1.5331 1.5482 1.1043 1.1067 1.5416 1.1001 1.1024 1.5491 1.1042 1.105 1.5468 1.0998 1.1035 1.1006 1.1015 1.0976 1.1 1.101 1.1004 1.1006 1.1016 1.0976 1.0997 1.101 1.1001 1.5256 1.1125 1.1079 1.5531 1.1083 1.112 1.4852 1.104 1.1083 1.5221 1.1071 1.103 1.4239 1.4258 1.4204 1.4232 1.4083 1.0958 1.4039 1.0947 1.0956 1.0964 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 16 19 7 7 7 8 8 11 9 9 9 10 10 13 5 5 5 15 15 27 5 5 5 16 16 29 6 6 6 18 18 31 6 6 6 19 19 33 5 5 5 35 35 36 5 5 5 38 38 39 6 6 6 41 41 42 6 6 6 44 44 45 2 2 7 1 1 1 8 8 47 15 15 15 20 20 49 4 4 9 3 3 3 10 10 51 17 17 17 22 22 53 18 18 23 20 20 25 21 21 25 21 21 26 22 22 23 22 22 24 1 3 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 59 60 8 11 12 11 12 12 10 13 14 13 14 14 15 27 28 27 28 28 16 29 30 29 30 30 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 7 17 17 8 47 48 47 48 48 20 49 50 49 50 50 9 21 21 10 51 52 51 52 52 22 53 54 53 54 54 23 24 24 25 26 26 25 55 55 26 56 56 23 57 57 24 58 58 111.4994 111.3672 112.2771 110.4609 107.9168 108.1449 109.8852 108.0776 113.241 110.6071 107.4004 108.2826 109.0989 108.0842 116.4994 108.0604 106.9726 109.2809 108.5681 107.0634 115.4579 107.2743 106.3465 108.9901 110.182 108.343 115.4473 107.2564 106.6379 109.8216 109.7682 107.5887 115.8367 106.4084 105.8801 110.5562 108.191 109.7904 108.1955 108.8993 108.8487 109.7244 110.5356 110.5814 109.8217 109.106 108.6267 109.7789 109.8686 109.6173 108.2384 108.9813 108.8251 109.7925 110.1575 110.7912 109.8377 109.2018 108.6573 109.8829 109.5676 109.6732 122.1228 122.8862 114.9905 101.8652 110.5985 112.1593 112.194 111.5673 108.4115 112.1151 110.1445 107.3452 111.7076 109.7194 105.5044 120.2112 122.4687 117.3173 107.0956 104.6645 112.0491 112.1536 111.6214 109.0675 113.4598 108.4522 108.5642 109.4933 110.3543 106.2469 123.3938 117.7611 118.8313 120.4761 121.0974 118.395 120.2705 121.4539 118.2747 120.4549 118.5377 120.9956 121.0652 119.442 119.4833 120.9766 119.9018 119.0976 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 59 59 59 60 60 60 8 8 8 11 11 11 12 12 12 7 7 7 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 7 7 7 8 8 8 11 11 11 10 10 10 13 13 13 14 14 14 9 9 9 13 13 13 14 14 14 9 9 9 10 10 10 14 14 14 9 9 9 10 10 10 13 13 13 5 5 27 27 28 28 5 5 5 29 29 29 30 30 30 6 6 31 31 32 32 6 6 6 33 33 33 34 34 34 2 2 2 7 7 7 15 15 15 49 49 49 50 50 50 4 4 9 9 17 17 53 53 54 54 18 18 24 24 18 18 23 23 20 20 26 26 20 20 25 25 21 21 55 55 21 21 56 1 1 1 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 16 16 16 19 19 19 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 21 21 21 21 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 8 47 48 10 51 52 15 27 28 15 27 28 15 27 28 16 29 30 16 29 30 16 29 30 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 18 31 32 18 31 32 18 31 32 19 33 34 19 33 34 19 33 34 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 2 17 2 17 2 17 1 47 48 1 47 48 1 47 48 4 21 4 21 4 21 3 51 52 3 51 52 3 51 52 20 49 50 20 49 50 22 53 54 22 53 54 22 53 54 23 24 23 24 25 26 25 26 25 26 25 55 25 55 26 56 26 56 23 57 23 57 24 58 24 58 22 57 22 57 22 58 22 156.057 -84.5158 36.6414 -84.4139 156.3579 38.3032 -59.1273 64.285 179.2594 61.6731 -174.9146 -59.9401 179.6238 -56.9639 58.0106 -66.5213 55.1785 170.9423 171.3525 -66.9477 48.8161 53.5915 175.2914 -68.9448 172.0396 52.8279 -67.8024 -64.7264 176.062 55.4316 54.1875 -65.0241 174.3455 55.6383 -64.7283 175.8191 -67.087 172.5463 53.0938 175.1102 54.7436 -64.709 -58.5299 64.2245 179.2537 63.2209 -174.0247 -58.9955 -179.0444 -56.29 58.7391 -46.525 76.7921 -166.4172 -169.5692 -46.252 70.5387 73.0206 -163.6623 -46.8716 177.7199 58.3548 -62.5659 -57.6543 -177.0194 62.0599 60.4051 -58.9599 -179.8806 61.6476 -58.9163 -178.5105 -61.4539 177.9822 58.3879 -178.9895 60.4466 -59.1476 -7.0832 172.6645 -129.8627 49.885 113.6854 -66.5669 161.4946 43.2017 -78.6721 40.7212 -77.5717 160.5545 -78.035 163.6721 41.7983 3.1523 -176.2561 -118.2289 62.3628 123.6802 -55.7281 -164.1777 -49.8979 72.8398 74.706 -171.0142 -48.2765 -45.5495 68.7303 -168.532 -17.682 -142.7343 102.8807 162.5724 37.5201 -76.8649 175.2693 -62.8411 52.195 -60.5443 61.3454 176.3814 56.0925 177.9822 -66.9818 177.1788 -4.1905 -3.4272 175.2035 -114.5683 67.5043 124.1239 -53.8035 7.5162 -170.4112 178.2207 -1.4425 -0.3961 179.9406 -177.9857 0.782 0.7093 179.477 -177.1981 1.6711 0.7843 179.6536 177.5013 -0.6968 -0.4681 -178.6662 -0.3551 -179.2239 179.3187 0.4499 -0.2765 177.9359 -179.0135 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:11,12,13,14,25,26,20,23,24,17,8,10,16,19,7,9,22,21,15,18,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,17.3,18.3,19.3,20.3,21.4,22.4,25.1,26.1/rA:60OO1OO1N4N4CCCCCCCCC3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s5;s5;s6;s6;s2s7;s1s8;s15;s4s9;s3s10;s17;s18;s20;s21;s21;s22s23;s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s23;s24;s25;s26;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3719656 0.0744500 0.0666508 -14.35136 -10.21935 -10.19893 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-0.04377 0.01352 0.00989 0.00112 0.00402 0.01350 -0.00757 0.00123 -0.00280 0.02047 -0.00781 -0.00016 -0.03099 -0.00423 0.01042 -0.00507 -0.01080 -0.00096 -0.00495 0.00184 -0.00007 -0.00043 -0.11642 -0.00292 -0.00045 0.00064 0.00369 0.00026 -0.00511 0.00055 -0.02580 -0.02558 0.04611 0.00966 0.40226 0.02047 0.03043 -0.64166 -0.00857 -0.11284 -0.05488 -0.11561 0.01725 0.00744 0.09702 -0.03624 0.56981 0.14627 -0.01821 -0.06127 -0.13707 -0.16282 0.44486 0.48162 -0.17916 0.16645 0.09004 -0.02055 -0.15383 0.54572 -0.17016 0.27024 0.48007 -0.18962 -0.04349 -0.28574 -0.44179 0.05439 0.16912 0.17617 -0.02051 0.03042 0.03981 0.27461 -0.17453 -0.05595 -0.00576 0.10473 0.10094 0.02766 0.06630 0.08144 -0.10422 0.34409 0.03987 -0.13890 0.15566 0.02977 -0.10449 0.26489 -0.01166 -0.07709 0.10580 0.03484 0.07457 0.23665 -0.04077 -0.08329 -0.00679 -0.08707 0.00170 -0.05517 -0.12973 0.04011 -0.22641 0.02154 -0.10137 -0.02141 0.02998 -0.06467 -0.19632 0.16142 0.02382 -0.04937 -0.01767 -0.17856 0.02054 0.03535 0.06986 -0.15700 0.08167 0.02822 -0.09194 0.04421 -0.34343 0.05553 0.24197 0.21766 -0.09716 -0.31077 0.13474 -0.09392 -0.47654 0.17754 -0.15789 0.03235 0.16989 -0.06794 -0.16152 -0.16344 0.01650 0.13156 0.04404 0.26762 -0.10685 0.03083 0.14016 -0.05462 -0.02122 0.08878 -0.02355 0.03451 -0.04430 0.03012 0.04679 0.01183 0.02354 0.04026 0.05338 -0.00242 -0.08812 0.00282 0.06499 -0.05730 -0.02667 -0.06759 -0.11680 0.64272 -0.12486 0.41477 -0.01667 -0.38275 0.06360 -1.59222 -0.02598 0.10338 0.25266 0.99398 0.02186 0.46600 -0.10945 0.11172 -0.21820 -0.26673 0.14795 0.25321 0.10093 0.10256 -0.00345 -0.03238 0.14937 0.19465 0.47956 -0.11919 0.38490 -0.00848 0.07698 0.10913 0.28214 -0.18158 -0.26161 0.04240 0.01274 -0.02935 0.04650 0.02612 0.12284 0.20902 0.19263 -0.02516 -0.07095 0.07418 0.02195 -0.08487 0.00370 0.14279 -0.24037 0.01096 0.23255 -0.18615 -0.04268 0.03509 -0.22139 -0.06402 0.07584 -0.03483 0.04377 0.04448 -0.01647 -0.42411 -0.00204 0.25999 0.00305 -0.00268 -0.01218 0.00424 0.00191 0.00002 0.00056 -0.01000 -0.00092 0.00392 0.00028 0.01171 -0.00532 -0.01033 0.03603 0.01104 0.00849 -0.00739 0.00277 -0.00042 -0.00015 -0.01669 -0.00001 -0.01018 -0.00032 -0.00214 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 O 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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 -5.9820 8.3312 0.6993 10.2802 136.1910 -143.6523 -129.9032 2.6112 -11.0010 -8.6544 181.9792 -97.8641 -84.1150 2.6112 -11.0010 -8.6544 -284.9950 3.5275 -4.5335 -21.5086 383.2755 2.6065 -11.1167 -5.7391 -14.3258 4.5995 -5660.7703 -2775.1483 -813.2291 60.5675 -260.8698 -97.8835 -130.4638 7.1602 -33.6613 -2631.7384 -2379.1145 -558.1333 -98.9649 0.8894 -65.5070 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:11,12,13,14,25,26,20,23,24,17,8,10,16,19,7,9,22,21,15,18,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,17.3,18.3,19.3,20.3,21.4,22.4,25.1,26.1/rA:60OO1OO1N4N4CCCCCCCCC3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s5;s5;s6;s6;s2s7;s1s8;s15;s4s9;s3s10;s17;s18;s20;s21;s21;s22s23;s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s23;s24;s25;s26;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4530697 0.0467487 0.0456480 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 304 305 306 308 309 MxSgAt= 60 MxSgA2= 60. 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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 60 60 60 1.00e+00 60 T 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= 25200 NPrTT= 125898 LenC2= 17266 LenP2D= 52086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.20D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 302 302 302 302 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1190.20098210690 -1190.37407530468 -0.173093197781 -1190.59182775921 -0.217752454528 -1189.16169766196 1.430130097250 -1190.58604174878 -1.424344086823 -1190.73985330073 -0.153811551952 -1190.74369186203 -0.003838561303 -1190.74442905440 -0.000737192367 -1190.74451903344 -0.000089979034 -1190.74453733585 -0.000018302411 -1190.74463048733 -0.000093151487 -1190.74464906305 -0.000018575716 -1190.74464602999 0.000003033055 -1190.74464945019 -0.000003420191 -1190.74464956426 -0.000000114072 -1190.74464956573 -0.000000001468 -1190.74464956619 -0.000000000459 -1190.74464956618 0.000000000004 -1190.74464956619 -0.000000000007 -1190.74464957 19 1.186776467511e+03 -7.577564594998e+03 2.777059037690e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 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. -2.35349817e+00 3.27776452e+00 2.75125021e-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 54 55 56 57 58 59 60 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.024519574 -0.003305425 -0.015109377 -0.017108827 -0.027950794 -0.012578988 -0.007223714 0.020356839 0.017278364 0.037412336 -0.025166455 0.020902556 -0.022551667 0.009411022 -0.019549064 0.003900411 -0.006140285 0.003034782 -0.000332032 -0.003770729 0.021972402 -0.001571758 -0.001731723 0.008759264 0.015911038 0.003649844 -0.016046377 0.004272624 0.005160964 -0.003973057 -0.006623609 0.005070828 -0.002927260 -0.000458709 -0.009912850 0.007734734 0.009448462 0.008912191 0.006670615 0.006307840 -0.004978335 -0.005211476 0.035053456 0.012006253 0.003607450 0.001507986 0.014166064 0.003081298 -0.004834003 -0.011461351 -0.001682940 -0.045366922 0.001751481 -0.009657585 -0.009005346 0.007636085 -0.003835521 -0.009449598 -0.008226690 -0.002796785 0.047729852 0.018127177 -0.005446860 -0.013332327 -0.001959163 -0.000637574 -0.025445289 0.009041269 -0.019900171 -0.014510705 -0.016258565 0.023729789 0.001630656 0.006373082 -0.011744472 0.005944260 -0.003676035 0.012034308 0.001772054 0.004277465 0.000041759 -0.004799561 -0.001787427 0.003754919 0.003642547 -0.003796289 -0.000484255 -0.005053358 0.001106315 -0.001461521 -0.006285455 0.001487684 0.000899470 0.006711592 -0.000159502 -0.002204038 -0.001226793 -0.006724728 -0.000133036 0.001849067 0.004032269 0.001474994 -0.003762799 0.003657074 -0.000424442 -0.000438775 -0.004566230 0.000246388 0.001402226 -0.005276635 0.001659421 0.000825161 0.003392104 0.001044171 -0.004107259 -0.001071091 0.001988747 -0.001341711 0.002578802 -0.001740105 0.003216733 0.004481297 0.001261386 0.001076674 -0.004271418 0.000034326 -0.000017272 -0.005538837 -0.002099311 -0.002119026 0.002774814 -0.001052291 0.004044479 -0.000064815 -0.001981683 0.000507266 0.003390311 0.001856161 0.005632677 -0.003351278 0.002235284 -0.009609752 0.000473713 0.011259293 0.003958681 0.004863124 0.007670597 0.002869200 0.010861586 -0.000904966 0.002853122 0.004743017 -0.000607220 0.001770064 -0.010878194 -0.012823442 -0.002811199 -0.002823381 0.003340053 -0.003468960 0.000834705 -0.003846207 0.005316391 0.003305096 -0.004913133 0.006979870 -0.002061541 0.001653711 -0.004437882 0.000144582 -0.004655427 -0.003617162 -0.003796156 0.003609112 -0.005722346 0.012420921 -0.014789033 -0.011432480 -0.009782054 0.012382264 0.047729852 0.010549797 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1190.80714802974 -1190.80717556702 -0.000027537274 -1190.80717538442 0.000000182594 -1190.80717580539 -0.000000420968 -1190.80717581728 -0.000000011888 -1190.80717582579 -0.000000008512 -1190.80717582608 -0.000000000294 -1190.80717582611 -0.000000000028 -1190.80717582610 0.000000000010 -1190.80717583 9 1.184889525385e+03 -7.249089037197e+03 2.615578744582e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 345358 IEndB= 345358 NGot= 939524096 MDV= 939303291 LenX= 939303291 LenY= 939195266 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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57.395464 57.399442 57.381134 80.068535 80.067597 105.851798 105.850991 105.844492 105.843380 1.184889525385D+03 PT31337.300S 2017-08-29T01:50:46.000+02:00 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 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 O 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13231 0.85947 0.94946 0.89605 1.13849 1.25228 1.06781 0.37953 0.43737 0.27619 1.13253 0.85909 0.98136 0.86543 1.31414 1.06549 0.99574 0.36749 0.23183 0.30703 1.13232 0.85945 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0.17637 0.51461 0.20507 0.50916 0.18615 0.51022 0.22154 0.50823 0.20458 0.50710 0.19634 0.51131 0.21671 0.50826 0.20504 0.50877 0.20991 0.51054 0.22062 0.50821 0.20578 0.50695 0.19849 0.51173 0.22225 0.50832 0.20645 0.50812 0.20422 0.52330 0.23929 0.52203 0.22435 0.50993 0.20721 0.51305 0.22119 0.52026 0.20635 0.52457 0.23953 0.51097 0.22208 0.51224 0.23342 0.52167 0.22690 0.51302 0.19473 0.51793 0.21906 0.51683 0.21402 0.49451 0.14607 0.49830 0.15765 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 54 55 56 57 58 59 60 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.388961 -0.120141 -0.385059 -0.129593 -0.072138 -0.082067 -0.531342 -0.403456 -0.529111 -0.402971 -0.556424 -0.573421 -0.563516 -0.577004 0.206501 -0.352043 -0.549386 0.065849 -0.362068 -0.577699 0.390510 0.516736 -0.404902 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0.20224 0.21070 0.21532 0.21882 0.22391 0.23317 0.23783 0.24053 0.24495 0.25208 0.25640 0.26339 0.27122 0.27763 0.27943 0.28403 0.30195 0.31272 0.31956 0.32616 0.34254 0.35523 0.36636 0.37043 0.39635 0.40697 0.41784 0.42555 0.44102 0.45025 0.45918 0.46242 0.47677 0.48365 0.48968 0.49468 0.49999 0.51542 0.53514 0.54083 0.58102 0.59358 0.60007 0.61186 0.61573 0.62433 0.63426 0.63901 0.64737 0.65166 0.67099 0.67886 0.68569 0.68819 0.71635 0.72201 0.72795 0.73363 0.74246 0.74812 0.74908 0.75758 0.76854 0.77772 0.78046 0.80130 0.80858 0.81943 0.83498 0.84010 0.84506 0.84830 0.85854 0.86776 0.87538 0.88017 0.88376 0.90796 0.91058 0.91945 0.93451 0.94476 0.95113 0.95931 0.96358 0.96642 0.97910 0.99681 1.00430 1.00523 1.01582 1.02926 1.03427 1.04426 1.07505 1.07902 1.08809 1.09572 1.13183 1.15464 1.17317 1.18693 1.21306 1.26764 1.29437 1.34786 1.39492 1.45881 1.47127 1.47600 1.52396 22.14274 22.21716 22.27372 22.29009 22.31205 22.34214 22.34750 22.36425 22.37695 22.38188 22.38470 22.39161 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.98062 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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 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 60 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 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 O 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 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S|60 H 1S|2S 1.13235 0.85950 0.94590 0.91418 1.33136 1.06731 1.03985 0.50622 0.30024 0.33743 1.13256 0.85909 0.97837 0.88807 1.34073 0.96435 1.05657 0.42390 0.31917 0.22081 1.13237 0.85945 0.95074 0.90719 1.23169 1.22394 0.97674 0.45784 0.46699 0.19820 1.13254 0.85912 0.97435 0.88345 1.30109 1.00010 1.06434 0.41493 0.35189 0.23410 1.15949 0.83082 0.82985 0.78320 0.97363 1.00405 0.99837 0.17828 0.19227 0.17141 1.15950 0.83080 0.82822 0.79638 0.97404 1.00122 0.99805 0.18358 0.18764 0.18160 1.17433 0.81401 0.73181 0.69454 0.74332 0.97463 0.91695 0.02039 0.24062 0.14650 1.17439 0.81403 0.74138 0.64186 0.99392 0.83706 0.78137 0.23841 0.02840 0.07624 1.17431 0.81400 0.72881 0.71363 0.73811 0.97244 0.92804 0.02541 0.21012 0.15317 1.17443 0.81399 0.74319 0.63837 0.96002 0.86404 0.78016 0.19171 0.05724 0.11593 1.17430 0.81417 0.73915 0.72236 0.97377 0.71399 0.98048 0.18965 0.04682 0.20347 1.17430 0.81420 0.73908 0.71477 0.88029 0.96256 0.82749 0.14879 0.18417 0.10692 1.17430 0.81418 0.73859 0.72296 0.95214 0.73159 0.98597 0.18258 0.05669 0.20524 1.17430 0.81417 0.73890 0.70990 0.90944 0.94335 0.81594 0.16517 0.16724 0.10430 1.17468 0.81381 0.79304 0.37582 0.93072 0.68081 0.82353 0.02085 0.11637 0.01554 1.17437 0.81430 0.73883 0.63901 0.96449 0.85100 0.77885 0.20388 0.09633 0.06877 1.17425 0.81411 0.72313 0.68450 0.84528 0.91840 0.91892 0.05560 0.21859 0.18288 1.17461 0.81370 0.78831 0.37093 0.92374 0.70537 0.83558 0.03197 0.16367 0.06295 1.17437 0.81426 0.73894 0.63105 0.91378 0.83415 0.84931 0.15275 0.07807 0.14847 1.17422 0.81418 0.71965 0.70704 0.84612 0.91444 0.92713 0.05541 0.19337 0.19907 1.17433 0.81386 0.74776 0.48938 0.88292 0.82751 0.90702 -0.08615 0.15338 -0.20769 1.17446 0.81392 0.76104 0.41759 0.89924 0.76161 0.89592 -0.11702 0.11230 -0.22304 1.17439 0.81394 0.75238 0.58591 0.92800 0.78000 0.89933 0.08771 0.22235 0.07966 1.17441 0.81394 0.75566 0.58596 0.91427 0.75730 0.92753 0.06506 0.18040 0.17289 1.17439 0.81397 0.75118 0.58392 0.90672 0.78616 0.92008 0.10804 0.20673 0.19472 1.17437 0.81399 0.75069 0.57456 0.92060 0.79423 0.90283 0.11464 0.22041 0.10049 0.50558 0.21212 0.50304 0.20552 0.50307 0.16849 0.50950 0.21495 0.50684 0.20562 0.50540 0.20782 0.50615 0.19003 0.50716 0.21809 0.50661 0.22777 0.50765 0.23682 0.50115 0.18047 0.50903 0.22201 0.50634 0.22721 0.50579 0.21218 0.50654 0.22503 0.50744 0.23870 0.50267 0.18458 0.50830 0.22933 0.50711 0.23126 0.50584 0.21558 0.51588 0.28857 0.51362 0.25175 0.50744 0.23322 0.50028 0.22187 0.51508 0.25593 0.51431 0.26510 0.50705 0.24315 0.50943 0.22439 0.51774 0.24069 0.50781 0.20249 0.51286 0.22694 0.51365 0.23842 0.47768 0.13774 0.48167 0.15067 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 54 55 56 57 58 59 60 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.434332 -0.183626 -0.405167 -0.215929 -0.121363 -0.141020 -0.457089 -0.327053 -0.458052 -0.339071 -0.558171 -0.552574 -0.564246 -0.542702 0.254826 -0.329829 -0.535666 0.129169 -0.335147 -0.550641 0.297701 0.503970 -0.323670 -0.347409 -0.445903 -0.366812 0.282308 0.291438 0.328438 0.275549 0.287539 0.286778 0.303818 0.274745 0.265624 0.255528 0.318375 0.268955 0.266449 0.282029 0.268431 0.253862 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-0.000005256 -0.000003926 -0.000001118 0.000000846 0.000004561 -0.000000513 0.000001586 -0.000000888 -0.000003088 -0.000002769 -0.000001274 0.000001994 0.000003096 0.000001598 -0.000000327 -0.000000200 -0.000001641 -0.000002525 0.000001713 0.000002562 -0.000000827 0.000002776 -0.000000148 -0.000000426 0.000001925 0.000000129 -0.000000093 0.000001544 0.000001904 -0.000000509 0.000001506 0.000003505 0.000002544 -0.000003315 0.000006597 0.000003638 0.000000442 -0.000000812 0.000000407 0.000000500 -0.000000053 0.000001219 -0.000002849 0.000001525 -0.000000236 -0.000002304 -0.000001569 0.000007547 -0.000003034 0.000004434 0.000002882 0.000001990 0.000003239 0.000000788 0.000000196 -0.000000610 -0.000002185 -0.000001638 -0.000001215 0.000006888 0.000001662 0.000001589 0.000001583 -0.000000436 -0.000001847 -0.000001081 -0.000001702 0.000002550 0.000000059 0.000003537 0.000000336 0.000005921 0.000001641 -0.000001349 -0.000001693 -0.000000713 -0.000001542 0.000000951 0.000001674 -0.000000065 -0.000001081 -0.000001292 0.000003719 -0.000006299 0.000006231 -0.000003852 0.000001360 -0.000002025 332.22499999999974 AuxInfo=1/0/N:11,12,13,14,25,26,20,23,24,17,8,10,16,19,7,9,22,21,15,18,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,17.3,18.3,19.3,20.3,21.4,22.4,25.1,26.1/rA:60OO1OO1N4N4CCCCCCCCC3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s5;s5;s6;s6;s2s7;s1s8;s15;s4s9;s3s10;s17;s18;s20;s21;s21;s22s23;s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s23;s24;s25;s26;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2159 CBGUSER 000116430 EM64L-G09RevD.01 29-Aug-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 174 C1[X(C20H34N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 332.22499999999974 2 1 AuxInfo=1/0/N:11,12,13,14,25,26,20,23,24,17,8,10,16,19,7,9,22,21,15,18,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,17.3,18.3,19.3,20.3,21.4,22.4,25.1,26.1/rA:60OO1OO1N4N4CCCCCCCCC3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s5;s5;s6;s6;s2s7;s1s8;s15;s4s9;s3s10;s17;s18;s20;s21;s21;s22s23;s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s23;s24;s25;s26;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27557.inp" -scrdir="/scratch/" chk=000116430-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000116430 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 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000265 0.000059 0.112362 0.022343 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.757235e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2257.8135918029 328 760 328 99 99 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 60 60 60 1.00e+00 60 T C20H34N2O4(2+) 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 0 0 0 0 0 0 0 332.22499999999974 AuxInfo=1/0/N:11,12,13,14,25,26,20,23,24,17,8,10,16,19,7,9,22,21,15,18,5,6,1,3,2,4/E:(1,2)(3,4)(5,6)(8,9)/CRV:5.3,6.3,8.3,9.3,17.3,18.3,19.3,20.3,21.4,22.4,25.1,26.1/rA:60OO1OO1N4N4CCCCCCCCC3CCC3CCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s5;s5;s6;s6;s5;s5;s6;s6;s2s7;s1s8;s15;s4s9;s3s10;s17;s18;s20;s21;s21;s22s23;s22s24;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s13;s13;s13;s14;s14;s14;s16;s16;s17;s17;s19;s19;s20;s20;s23;s24;s25;s26;s1;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4530697 0.0467487 0.0456480 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= 25200 NPrTT= 125898 LenC2= 17266 LenP2D= 52086. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 328 RedAO= T EigKep= 7.20D-04 NBF= 328 NBsUse= 328 1.00D-06 EigRej= -1.00D+00 NBFU= 328 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 300 300 300 301 301 MxSgAt= 60 MxSgA2= 60. 1 Closed 1 0 1 -1190.28579814061 -1190.44664162019 -0.160843479589 -1190.64256730549 -0.195925685298 -1189.19387835186 1.448688953633 -1190.64734537495 -1.453467023095 -1190.80540326605 -0.158057891098 -1190.80632961999 -0.000926353937 -1190.80689554477 -0.000565924785 -1190.80694377313 -0.000048228354 -1190.80695601574 -0.000012242613 -1190.80717480806 -0.000218792321 -1190.80717393969 0.000000868376 -1190.80717537582 -0.000001436129 -1190.80717542466 -0.000000048849 -1190.80717547326 -0.000000048597 -1190.80717547618 -0.000000002915 -1190.80717547623 -0.000000000057 -1190.80717547631 -0.000000000073 -1190.80717547632 -0.000000000011 -1190.80717548 19 1.184889428522e+03 -7.249088879020e+03 2.615578683218e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=1473805304. IVT= 347878 IEndB= 347878 NGot= 2818572288 MDV= 1362572465 LenX= 1362572465 LenY= 1362464440 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= 53956 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= 60. Will process 61 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111 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= 2818571356 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=1473475075. 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= 53956 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 183 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 180 vectors produced by pass 0 Test12= 2.27D-14 1.00D-09 XBig12= 5.39D+02 1.67D+01. AX will form 180 AO Fock derivatives at one time. 180 vectors produced by pass 1 Test12= 2.27D-14 1.00D-09 XBig12= 1.56D+02 2.07D+00. 180 vectors produced by pass 2 Test12= 2.27D-14 1.00D-09 XBig12= 3.18D-01 4.72D-02. 180 vectors produced by pass 3 Test12= 2.27D-14 1.00D-09 XBig12= 8.55D-05 5.78D-04. 83 vectors produced by pass 4 Test12= 2.27D-14 1.00D-09 XBig12= 8.60D-09 1.04D-05. 3 vectors produced by pass 5 Test12= 2.27D-14 1.00D-09 XBig12= 8.11D-13 7.36D-08. 1 vectors produced by pass 6 Test12= 2.27D-14 1.00D-09 XBig12= 5.51D-16 1.87D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 807 with 183 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.230 11.828 187.654 5.906 -9.170 212.764 508.273 25.808 303.481 50.383 -29.594 433.061 (Enter /mnt/data/applications/G09/g09/l716.exe) PT6270.400S 2017-08-29T01:59:44.000+02:00 -18.98060 -18.95877 -18.94720 -18.93691 -14.34668 -14.33425 -10.21731 -10.19904 -10.18343 -10.16993 -10.15898 -10.15354 -10.15133 -10.14692 -10.14674 -10.14043 -10.13855 -10.13688 -10.11712 -10.11390 -10.11282 -10.10779 -10.09804 -10.09596 -10.09449 -10.09367 -1.18272 -1.16003 -1.14088 -1.12675 -1.11684 -1.10665 -0.97727 -0.93937 -0.92193 -0.90725 -0.90295 -0.89110 -0.88871 -0.87709 -0.87343 -0.86792 -0.82330 -0.80938 -0.79874 -0.77140 -0.75927 -0.74056 -0.73207 -0.70444 -0.69645 -0.69532 -0.68872 -0.68005 -0.67774 -0.66295 -0.65835 -0.65012 -0.64285 -0.63586 -0.63162 -0.62407 -0.61576 -0.61477 -0.60932 -0.59681 -0.59452 -0.58823 -0.58519 -0.58304 -0.57964 -0.57382 -0.57073 -0.56659 -0.56394 -0.56336 -0.56305 -0.56187 -0.55701 -0.55394 -0.55170 -0.54614 -0.54250 -0.54045 -0.53421 -0.52601 -0.52383 -0.50773 -0.49963 -0.49731 -0.48354 -0.46922 -0.45159 -0.42695 -0.41925 -0.41460 -0.41035 -0.40828 -0.40041 -0.29428 -0.28693 -0.22910 -0.20274 -0.19784 -0.19057 -0.15608 -0.15232 -0.14620 -0.14317 -0.14157 -0.13909 -0.12955 -0.12809 -0.11463 -0.11161 -0.10549 -0.10528 -0.10093 -0.09411 -0.09065 -0.08511 -0.08423 -0.08396 -0.07798 -0.07112 -0.06705 -0.06131 -0.05823 -0.05450 -0.05026 -0.04953 -0.04772 -0.04441 -0.04328 -0.03961 -0.03864 -0.03446 -0.02834 -0.02712 -0.01897 -0.01639 -0.01400 -0.01001 -0.00799 -0.00324 0.00319 0.00502 0.00568 0.00788 0.01415 0.02140 0.02879 0.03020 0.03499 0.04218 0.04514 0.05063 0.05292 0.05931 0.06245 0.06427 0.07130 0.07196 0.07736 0.08287 0.08866 0.09054 0.09776 0.10293 0.10891 0.11156 0.11331 0.11928 0.12417 0.13015 0.13086 0.13771 0.14248 0.14735 0.15103 0.15305 0.15476 0.16217 0.16560 0.17149 0.17428 0.17761 0.18483 0.18970 0.19350 0.19446 0.20223 0.21068 0.21530 0.21878 0.22390 0.23315 0.23781 0.24050 0.24494 0.25208 0.25637 0.26339 0.27122 0.27762 0.27943 0.28403 0.30192 0.31270 0.31956 0.32616 0.34253 0.35521 0.36644 0.37041 0.39634 0.40696 0.41781 0.42551 0.44101 0.45025 0.45918 0.46241 0.47676 0.48364 0.48966 0.49468 0.50003 0.51543 0.53513 0.54083 0.58101 0.59354 0.60008 0.61185 0.61574 0.62433 0.63426 0.63900 0.64736 0.65166 0.67099 0.67887 0.68569 0.68818 0.71635 0.72201 0.72795 0.73363 0.74246 0.74813 0.74908 0.75758 0.76853 0.77771 0.78046 0.80130 0.80858 0.81943 0.83497 0.84009 0.84505 0.84831 0.85853 0.86776 0.87538 0.88017 0.88376 0.90795 0.91058 0.91945 0.93450 0.94476 0.95113 0.95930 0.96357 0.96642 0.97910 0.99680 1.00430 1.00523 1.01582 1.02926 1.03427 1.04426 1.07505 1.07903 1.08809 1.09571 1.13183 1.15466 1.17316 1.18694 1.21304 1.26762 1.29435 1.34786 1.39491 1.45882 1.47127 1.47600 1.52394 22.14274 22.21716 22.27372 22.29009 22.31204 22.34213 22.34750 22.36425 22.37695 22.38188 22.38470 22.39161 22.39903 22.40904 22.42067 22.44972 22.48770 22.50855 22.54626 22.59696 31.23433 31.25876 41.29634 41.31113 41.32481 41.35627 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 54 55 56 57 58 59 60 O O O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.434302 -0.183721 -0.405172 -0.215853 -0.121229 -0.140848 -0.457396 -0.326963 -0.458468 -0.339116 -0.558251 -0.552652 -0.564215 -0.542687 0.255085 -0.329938 -0.535492 0.129131 -0.335122 -0.550846 0.297597 0.503968 -0.323490 -0.347512 -0.445910 -0.366731 0.282354 0.291475 0.328420 0.275516 0.287658 0.286834 0.303845 0.274737 0.265644 0.255552 0.318364 0.268958 0.266486 0.282039 0.268411 0.253869 0.312741 0.262374 0.261629 0.278572 0.195570 0.234661 0.259280 0.277823 0.228996 0.220619 0.249828 0.266207 0.241559 0.289737 0.260226 0.247904 0.384580 0.367666 2.00000 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 O O O O N N C C C C C C C C C C C C C C C C C C C C -0.049722 -0.183721 -0.037506 -0.215853 -0.121229 -0.140848 0.116432 0.276972 0.116024 0.239466 0.281309 0.264831 0.270807 0.259889 0.255085 0.100293 0.001611 0.129131 0.114492 -0.034810 0.297597 0.503968 -0.081931 -0.057775 -0.185684 -0.118827 2.00000 -2.31023174e+00 3.02342109e-01 7.27522332e-01 3.46229612e+02 1.18282623e+01 1.87653830e+02 5.90614040e+00 -9.17031306e+00 2.12763608e+02 -5.4012 -0.0014 -0.0004 0.0013 0.2618 4.1046 12.0963 14.2757 20.1122 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.0947 13.8287 20.0687 26.4147 37.1881 45.3063 58.0940 65.1773 67.4600 76.8813 81.0733 99.1004 113.7566 123.0199 165.6506 171.4557 185.5550 197.6270 201.1607 208.9090 227.8871 238.2952 248.2870 259.5746 265.6490 269.3168 273.6381 277.1445 310.1169 312.2822 321.6482 333.6184 337.6015 342.5881 356.2234 361.0778 398.7157 405.3328 415.2369 445.8385 450.4088 477.2455 482.4158 502.9382 509.0714 520.2412 588.5434 608.9819 630.2722 681.7465 730.7892 743.1722 747.9212 759.8399 782.5791 814.1222 814.9475 818.2182 829.4063 849.8015 858.0312 862.5670 876.4619 904.2557 916.5970 919.7147 937.4276 952.2032 966.5626 977.2448 982.5008 983.3379 1000.8336 1004.7316 1009.9251 1017.7358 1028.2367 1037.3758 1039.8079 1073.0881 1078.4071 1094.1157 1098.7829 1102.8746 1114.4616 1122.2956 1135.4105 1159.4755 1176.5605 1181.4056 1182.2432 1192.3644 1202.2941 1223.4065 1233.8825 1235.8803 1250.2702 1251.6296 1264.4518 1286.1997 1296.9280 1298.1962 1304.4365 1307.4254 1318.1063 1332.1574 1339.8140 1343.3857 1355.4004 1357.8130 1366.2482 1387.8400 1397.0152 1410.2929 1417.4359 1420.1778 1423.6430 1427.5549 1431.1627 1435.1755 1443.4712 1444.0895 1456.3164 1464.5292 1467.0366 1470.6072 1471.5961 1472.8122 1474.6755 1479.7847 1482.7894 1483.1190 1492.7455 1498.9623 1500.2354 1503.3974 1555.6665 1590.3335 1618.8832 1643.7144 2936.5319 2961.6766 2985.6704 3003.8229 3011.6888 3013.7127 3016.8060 3019.8909 3024.8472 3026.8011 3027.8836 3028.7972 3049.0054 3057.1550 3066.2348 3077.8142 3080.0227 3082.2383 3133.7715 3134.3710 3134.5339 3135.4238 3139.6581 3139.8388 3143.2595 3145.0252 3147.6688 3151.3384 3155.4594 3165.8308 3166.4797 3166.5685 3578.6349 3592.3375 4.4330 5.1807 4.7657 5.2753 4.9932 3.9476 3.1694 3.5971 4.3173 3.2445 2.2786 3.4614 4.5098 4.6569 2.7789 2.4865 2.3351 1.3938 2.7101 2.3660 1.1736 3.8260 1.5912 1.6545 1.3849 1.9741 1.5143 1.2717 2.8563 2.9436 3.0082 2.9142 3.3384 2.6338 2.3551 3.6546 2.7954 2.9961 3.1761 3.2345 2.1211 2.8467 2.7313 2.7787 2.7777 3.3030 2.8813 4.8057 6.9031 4.9037 2.6237 1.5895 3.2133 3.5550 2.8476 2.6507 1.4057 1.8868 1.8716 1.9290 1.7574 3.0112 2.4707 3.0475 3.0204 2.1300 2.5635 2.7454 1.8658 3.5095 3.6709 1.7035 3.0516 1.4286 2.8669 2.5251 2.4034 2.3217 2.1217 1.8805 2.2058 1.5519 1.3083 1.3532 1.3821 1.4537 1.5297 1.3219 1.5558 1.3610 1.3852 1.4417 1.1811 2.5981 1.6609 1.2481 1.3395 2.8116 1.2772 1.3972 1.3403 1.3212 1.2466 1.2907 1.3290 1.1984 1.3585 1.4748 1.4138 1.5435 1.2176 3.5175 1.2035 1.2197 3.1129 1.1617 1.1116 1.1520 1.1791 1.1390 1.1133 1.0928 1.0950 1.0766 1.0709 1.0889 1.0793 1.0523 1.0666 1.0581 1.0544 1.0735 1.0833 1.0750 1.0619 2.2941 6.2498 7.1334 6.3979 7.8087 1.0629 1.0629 1.0625 1.0650 1.0631 1.0969 1.0591 1.0917 1.0332 1.0324 1.0329 1.0334 1.0608 1.0613 1.1020 1.1013 1.0990 1.1036 1.0896 1.0893 1.1054 1.1066 1.1056 1.1057 1.1056 1.1054 1.1054 1.1050 1.0965 1.1059 1.1039 1.0970 1.0676 1.0676 0.0002 0.0006 0.0011 0.0022 0.0041 0.0048 0.0063 0.0090 0.0116 0.0113 0.0088 0.0200 0.0344 0.0415 0.0449 0.0431 0.0474 0.0321 0.0646 0.0608 0.0359 0.1280 0.0578 0.0657 0.0576 0.0844 0.0668 0.0575 0.1618 0.1691 0.1834 0.1911 0.2242 0.1821 0.1761 0.2807 0.2618 0.2900 0.3227 0.3788 0.2535 0.3820 0.3745 0.4141 0.4241 0.5267 0.5880 1.0501 1.6157 1.3428 0.8256 0.5172 1.0590 1.2093 1.0275 1.0351 0.5501 0.7443 0.7586 0.8208 0.7623 1.3200 1.1182 1.4682 1.4951 1.0615 1.3273 1.4666 1.0270 1.9747 2.0878 0.9705 1.8010 0.8497 1.7228 1.5410 1.4971 1.4721 1.3516 1.2758 1.5114 1.0946 0.9306 0.9698 1.0114 1.0788 1.1619 1.0471 1.2689 1.1192 1.1407 1.2076 1.0059 2.2911 1.4899 1.1232 1.2337 2.5951 1.2031 1.3618 1.3282 1.3119 1.2498 1.2999 1.3604 1.2531 1.4368 1.5681 1.5303 1.6766 1.3391 3.9918 1.3839 1.4293 3.6849 1.3805 1.3273 1.3832 1.4229 1.3822 1.3667 1.3427 1.3682 1.3606 1.3579 1.3875 1.3771 1.3449 1.3666 1.3651 1.3659 1.3912 1.4222 1.4231 1.4081 3.0550 8.9115 10.6298 9.8792 12.4302 5.4003 5.4934 5.5803 5.6617 5.6814 5.8696 5.6793 5.8661 5.5700 5.5726 5.5796 5.5857 5.8101 5.8443 6.1042 6.1466 6.1427 6.1771 6.3043 6.3054 6.3988 6.4097 6.4210 6.4222 6.4358 6.4419 6.4525 6.4654 6.4328 6.5302 6.5215 6.4809 8.0554 8.1174 5.1375 0.9410 4.1118 0.3166 2.2202 0.7950 5.7544 9.9144 3.2742 5.8254 5.4314 1.8726 1.0453 1.2876 0.5424 3.6132 1.9562 1.1601 18.7581 4.2817 1.0276 38.1989 60.6769 126.0857 50.1736 40.0812 8.4364 6.6431 11.7435 1.9430 15.1039 4.9408 7.5982 6.1195 0.7406 5.1383 0.2242 2.3999 5.7092 4.6242 2.7606 2.2778 1.5249 10.7620 2.7720 6.7597 11.1384 1.8245 2.0939 22.9765 0.3994 1.5444 6.3213 13.2347 21.5513 1.7542 15.4467 39.2543 32.6522 50.1340 55.2549 10.5635 3.5029 92.9516 38.6932 13.6181 25.5979 24.7139 17.6163 82.1942 46.9174 3.3087 6.7979 1.0895 16.5566 7.5868 1.0828 3.0007 3.1045 2.8902 35.1209 1.6733 6.7607 1.9210 8.4680 10.2796 6.1634 15.4408 26.9999 1.8036 1.5644 3.6712 58.5883 2.8187 68.3224 45.7054 2.9822 177.2122 14.7753 26.8048 2.1133 2.8482 5.9226 3.5901 6.2686 10.9075 14.3125 65.5901 5.9986 9.6843 7.8237 5.2318 5.1745 20.3501 35.1870 32.7983 17.1013 7.2156 34.9049 17.6657 7.2264 2.9482 32.1175 13.8748 44.2272 12.7569 4.1974 19.1007 13.5826 26.9352 38.3290 16.4338 9.9093 112.1917 67.6459 5.3009 124.9779 205.7361 66.7323 58.0184 76.4419 19.7730 47.4934 5.8822 2.2061 41.0503 10.3111 3.4301 2.7783 3.9155 8.1076 5.1877 9.1416 8.1102 19.1268 1.4302 4.9990 1.1171 5.5610 15.2711 2.8684 1.7078 2.6637 1.2518 6.8917 6.0340 4.4437 3.9881 5.6673 2.2387 3.1281 1.6757 36.0093 45.4889 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.13 0.18 0.03 0.10 -0.08 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