Gaussian 09 GINC-KIMIK2070 CBGUSER 000283911 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 284.22349999999983 0 1 AuxInfo=1/0/N:20,21,22,23,18,19,15,16,13,14,7,8,11,12,17,9,10,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:13.3,14.3,15.3,16.3,17.3,22.1/rA:51OO1CCCCCCC3C3C3C3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6;s1s3;s1s4;s7s9;s8s10;s3;s4;s7s13;s8s14;s2s11s12;s3;s4;s5;s5;s6;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14230.inp" -scrdir="/scratch/" chk=000283911.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000283911 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 10 17 5 9 13 18 6 10 14 19 7 20 21 8 22 23 11 15 24 12 16 25 11 12 17 17 15 26 27 16 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.3793 1.3793 1.2154 1.6042 1.5303 1.5679 1.5025 1.6042 1.5303 1.5679 1.5025 1.5912 1.5278 1.5252 1.5912 1.5252 1.5278 1.5207 1.5611 1.0932 1.5207 1.5611 1.0932 1.3674 1.3674 1.467 1.467 1.5542 1.0993 1.0995 1.5542 1.0995 1.0993 1.099 1.1008 1.1008 1.099 1.0982 1.0972 1.098 1.0982 1.098 1.0972 1.095 1.0971 1.0959 1.0961 1.0946 1.097 1.0961 1.097 1.0946 1.095 1.0959 1.0971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A111 A112 9 5 5 5 9 9 13 6 6 6 10 10 14 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 11 11 15 6 6 6 12 12 16 1 1 3 1 1 4 7 7 9 8 8 10 3 3 3 15 15 26 4 4 4 16 16 28 7 7 7 13 13 30 8 8 8 14 14 32 2 2 11 3 3 3 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 5 5 5 43 43 44 6 6 6 46 46 47 6 6 6 49 49 50 1 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 9 13 18 13 18 18 10 14 19 14 19 19 7 20 21 20 21 21 8 22 23 22 23 23 11 15 24 15 24 24 12 16 25 16 25 25 3 11 11 4 12 12 9 17 17 10 17 17 15 26 27 26 27 27 16 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 11 12 12 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 111.6242 97.9189 101.2875 118.3098 103.373 117.049 115.9961 97.9188 101.2876 118.3098 103.373 117.0491 115.9961 92.5085 113.7201 114.2049 113.2636 114.398 108.2712 92.5085 114.205 113.72 114.3981 113.2636 108.2712 100.7623 101.6552 116.4282 105.2159 115.4597 115.3065 100.7622 101.6553 116.4282 105.2159 115.4597 115.3065 123.4234 126.2604 110.3107 123.4234 126.2604 110.3108 105.6276 130.6657 123.6911 105.6276 130.6657 123.6912 104.0406 111.5134 110.6665 112.0585 111.9683 106.6899 104.0406 110.6666 111.5134 111.9682 112.0584 106.69 103.8506 111.262 111.0462 112.0704 111.985 106.725 103.8506 111.0462 111.262 111.985 112.0704 106.7251 125.7639 125.7639 108.472 111.4877 111.4553 111.575 107.3421 107.095 107.6485 111.4878 111.5751 111.4553 107.0949 107.3421 107.6485 111.4139 110.7594 113.1846 107.6121 107.2867 106.279 111.1344 113.4527 110.6803 106.9783 107.4649 106.832 111.1344 110.6803 113.4528 107.4647 106.9783 106.832 111.4138 113.1846 110.7594 107.2867 107.6121 106.2789 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 10 10 9 9 9 9 9 13 13 13 18 18 18 5 5 13 13 18 18 5 5 5 9 9 9 18 18 18 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 19 19 19 6 6 14 14 19 19 6 6 6 10 10 10 19 19 19 6 6 6 10 10 10 14 14 14 3 3 3 20 20 20 21 21 21 3 3 3 7 7 7 21 21 21 3 3 3 7 7 7 20 20 20 4 4 4 22 22 22 23 23 23 4 4 4 8 8 8 23 23 23 4 4 4 8 8 8 22 22 22 5 5 15 15 24 24 5 5 5 11 11 11 24 24 24 6 6 16 16 25 25 6 6 6 12 12 12 25 25 25 1 1 3 3 1 1 4 4 7 7 9 9 8 8 10 10 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 9 9 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 3 11 4 12 7 20 21 7 20 21 7 20 21 1 11 1 11 1 11 15 26 27 15 26 27 15 26 27 34 35 36 34 35 36 34 35 36 8 22 23 8 22 23 8 22 23 1 12 1 12 1 12 16 28 29 16 28 29 16 28 29 37 38 39 37 38 39 37 38 39 11 15 24 11 15 24 11 15 24 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 12 16 25 12 16 25 12 16 25 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 9 17 9 17 9 17 13 30 31 13 30 31 13 30 31 10 17 10 17 10 17 14 32 33 14 32 33 14 32 33 7 17 7 17 8 17 8 17 2 12 2 12 2 11 2 11 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 33 -179.0315 0.0399 179.0316 -0.0398 -50.3668 66.4455 -168.5971 55.0527 171.8651 -63.1776 -176.9816 -60.1693 64.7881 -146.7351 34.0633 109.6029 -69.5987 -19.2444 161.554 -35.1501 -156.1265 85.2786 65.9109 -55.0654 -173.6604 -164.5967 74.4269 -44.168 60.0666 -59.8611 179.7613 -56.7253 -176.6529 62.9695 -179.2678 60.8046 -59.573 50.367 168.5974 -66.4453 -55.0526 63.1778 -171.8649 176.9817 -64.7879 60.1694 146.7349 -34.0634 -109.603 69.5986 19.2443 -161.5541 35.15 -85.2787 156.1263 -65.9109 173.6604 55.0654 164.5967 44.1681 -74.427 -60.068 -179.7627 59.8597 56.7238 -62.9709 176.6514 179.2662 59.5715 -60.8061 52.4164 -55.7627 178.0861 -64.7852 -172.9643 60.8845 170.4838 62.3046 -63.8465 68.1184 -172.131 -52.8919 172.0602 -68.1891 51.0499 -59.9557 59.795 179.0341 -71.2482 49.3463 169.4218 -176.1158 -55.5213 64.5542 56.5494 177.1439 -62.7806 -52.4166 55.7626 -178.0861 -170.484 -62.3049 63.8464 64.7849 172.9641 -60.8846 71.2488 -169.4213 -49.3458 176.1164 -64.5537 55.5218 -56.5488 62.7812 -177.1433 -68.118 52.8923 172.1313 -172.0597 -51.0495 68.1895 59.9561 -179.0336 -59.7946 -35.1737 146.2514 70.1819 -108.393 -161.4921 19.933 36.6707 -84.0735 157.202 -68.0258 171.23 52.5055 163.5564 42.8123 -75.9123 35.1737 -146.2512 -70.182 108.3931 161.492 -19.9329 -36.6706 -157.2018 84.0736 68.0258 -52.5054 -171.23 -163.5564 75.9124 -42.8122 -178.8869 -0.186 0.2867 178.9876 178.887 0.186 -0.2866 -178.9877 -1.5202 178.6302 -179.8707 0.2797 1.52 -178.6304 179.8707 -0.2797 -0.6701 119.5282 -120.5658 119.9407 -119.861 0.0449 -120.2185 -0.0201 119.8858 0.6701 120.5658 -119.5282 120.2185 -119.8858 0.0202 -119.9406 -0.045 119.861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 306 306 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 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 17106 LenP2D= 54373. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.27D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 306 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00193 0.00399 0.00400 0.00416 0.00433 0.00434 0.00595 0.00733 0.00827 0.01109 0.01214 0.01406 0.01621 0.01668 0.01779 0.01807 0.02272 0.02350 0.03095 0.03261 0.03372 0.03671 0.03697 0.03840 0.04058 0.04194 0.04339 0.04418 0.04539 0.04610 0.04833 0.05178 0.05185 0.05190 0.05264 0.05295 0.05362 0.05364 0.05398 0.05416 0.05648 0.05672 0.05709 0.05712 0.05727 0.05783 0.05793 0.05828 0.05972 0.06075 0.06724 0.06745 0.06926 0.06949 0.07024 0.07032 0.07662 0.07732 0.08904 0.08928 0.09048 0.09131 0.10869 0.10951 0.12223 0.12486 0.13274 0.13476 0.15665 0.15940 0.15978 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16014 0.16033 0.16086 0.16232 0.17973 0.18143 0.19799 0.19956 0.21204 0.21225 0.22934 0.24444 0.24782 0.24809 0.24998 0.25108 0.25306 0.25555 0.26279 0.26596 0.27492 0.27778 0.29294 0.29405 0.29631 0.29872 0.29949 0.30558 0.31502 0.32115 0.33577 0.33593 0.33741 0.33743 0.33757 0.33769 0.33788 0.33857 0.33875 0.33878 0.33907 0.33925 0.33978 0.33991 0.34008 0.34009 0.34013 0.34082 0.34110 0.34121 0.34142 0.34212 0.34241 0.34281 0.34371 0.34436 0.34450 0.34684 0.35168 0.35794 0.41672 0.45299 0.47220 0.48748 0.79087 RFO step: Lambda=-1.68825108D-07. 1 2 3 0.00148307 0.00000112 0.00000000 0.00000064 0.00000043 0.00000043 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 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 A111 A112 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 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 2.63800 2.63800 2.42075 3.02890 2.87191 3.00281 2.88514 3.02889 2.87191 3.00281 2.88514 2.99291 2.92351 2.92037 2.99291 2.92037 2.92351 2.88115 2.98139 2.07854 2.88115 2.98139 2.07854 2.60683 2.60683 2.77775 2.77775 2.96454 2.08630 2.08766 2.96454 2.08766 2.08630 2.08654 2.08362 2.08362 2.08654 2.08805 2.08840 2.08841 2.08805 2.08841 2.08840 2.09070 2.08981 2.08381 2.09043 2.08194 2.09054 2.09043 2.09054 2.08194 2.09070 2.08381 2.08981 1.97544 1.71733 1.75747 2.07544 1.79703 2.05018 2.01460 1.71733 1.75747 2.07544 1.79702 2.05018 2.01460 1.62309 1.98700 1.99073 1.98322 1.99502 1.87957 1.62309 1.99073 1.98700 1.99502 1.98322 1.87957 1.77324 1.77690 2.04055 1.82997 2.00774 2.00285 1.77325 1.77690 2.04055 1.82997 2.00774 2.00285 2.16544 2.18165 1.93176 2.16544 2.18165 1.93176 1.83262 2.29183 2.15254 1.83262 2.29183 2.15254 1.81827 1.93425 1.91298 1.96897 1.95592 1.87373 1.81827 1.91298 1.93425 1.95592 1.96897 1.87373 1.79665 1.93503 1.93642 1.94960 1.96900 1.87775 1.79665 1.93642 1.93503 1.96900 1.94960 1.87775 2.18171 2.18171 1.91972 1.94724 1.93030 1.93960 1.88808 1.87544 1.88063 1.94724 1.93960 1.93030 1.87544 1.88808 1.88063 1.93228 1.91951 1.96708 1.87447 1.88813 1.87923 1.92805 1.98809 1.91438 1.88001 1.87141 1.87763 1.92805 1.91438 1.98809 1.87141 1.88000 1.87763 1.93228 1.96708 1.91951 1.88813 1.87447 1.87923 -3.06784 -0.03566 3.06783 0.03566 -0.86516 1.18586 -2.93066 0.96723 3.01825 -1.09827 -3.09726 -1.04623 1.12043 -2.64605 0.59130 1.83788 -1.20795 -0.39686 2.84049 -0.60883 -2.73113 1.48709 1.15919 -0.96311 -3.02807 -2.86714 1.29375 -0.77122 1.02614 -1.07630 3.11888 -1.03976 3.14099 1.05299 3.11749 1.01505 -1.07295 0.86516 2.93065 -1.18586 -0.96723 1.09827 -3.01825 3.09726 -1.12043 1.04623 2.64605 -0.59130 -1.83788 1.20795 0.39686 -2.84049 0.60883 -1.48709 2.73113 -1.15919 3.02807 0.96311 2.86714 0.77122 -1.29375 -1.02614 -3.11888 1.07630 1.03976 -1.05299 -3.14099 -3.11750 1.07295 -1.01505 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-0.00007 0.00017 -0.00001 -0.00007 0.00018 0.00000 -0.00006 0.00007 -0.00005 0.00002 0.00006 -0.00005 0.00001 0.00007 -0.00004 0.00002 -0.00015 -0.00007 0.00000 -0.00019 -0.00011 -0.00004 -0.00014 -0.00007 0.00001 -0.00017 0.00000 0.00007 -0.00018 0.00000 0.00006 -0.00017 0.00001 0.00007 0.00015 0.00000 0.00007 0.00019 0.00004 0.00011 0.00014 -0.00001 0.00007 -0.00007 -0.00002 0.00005 -0.00006 -0.00001 0.00005 -0.00007 -0.00002 0.00004 -0.00019 -0.00045 -0.00021 -0.00047 0.00004 -0.00023 -0.00011 0.00008 -0.00009 0.00001 0.00019 0.00002 -0.00014 0.00005 -0.00012 0.00019 0.00046 0.00021 0.00047 -0.00004 0.00023 0.00011 0.00009 -0.00008 -0.00001 -0.00002 -0.00019 0.00014 0.00012 -0.00005 -0.00007 0.00016 0.00016 0.00039 0.00007 -0.00016 -0.00016 -0.00039 -0.00025 0.00024 -0.00055 -0.00006 0.00025 -0.00024 0.00055 0.00006 0.00014 0.00009 0.00005 0.00023 0.00018 0.00014 0.00003 -0.00001 -0.00005 -0.00014 -0.00005 -0.00009 -0.00003 0.00005 0.00001 -0.00023 -0.00014 -0.00018 0.00012 0.00012 0.00018 0.00001 -0.00004 -0.00020 0.00025 0.00001 -0.00004 -0.00020 0.00025 0.00006 0.00007 0.00008 0.00006 0.00008 0.00007 0.00008 -0.00009 0.00004 0.00008 -0.00009 0.00004 0.00001 0.00001 0.00012 0.00012 0.00021 0.00001 0.00004 0.00021 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00000 0.00002 0.00003 0.00000 0.00003 0.00002 0.00007 0.00003 0.00001 0.00006 -0.00001 0.00007 0.00006 0.00007 -0.00001 0.00007 0.00001 0.00003 -0.00008 -0.00014 0.00002 -0.00009 0.00031 -0.00013 0.00008 -0.00014 0.00002 -0.00009 0.00031 -0.00013 0.00008 -0.00002 -0.00004 0.00006 -0.00007 0.00016 -0.00009 -0.00002 0.00006 -0.00004 0.00016 -0.00007 -0.00009 -0.00026 0.00019 -0.00003 0.00019 -0.00017 0.00010 -0.00026 0.00019 -0.00003 0.00019 -0.00017 0.00010 0.00000 0.00001 0.00005 0.00000 0.00001 0.00005 -0.00005 0.00002 0.00009 -0.00005 0.00002 0.00009 0.00000 0.00003 0.00016 -0.00006 -0.00016 0.00004 0.00000 0.00016 0.00003 -0.00016 -0.00006 0.00004 -0.00004 -0.00001 0.00013 -0.00020 -0.00001 0.00012 -0.00004 0.00013 -0.00001 -0.00001 -0.00020 0.00012 0.00007 0.00007 -0.00014 -0.00011 -0.00008 -0.00006 0.00017 0.00009 0.00001 -0.00011 -0.00006 -0.00008 0.00009 0.00017 0.00001 -0.00009 -0.00007 0.00002 -0.00007 0.00008 0.00013 -0.00014 0.00016 -0.00012 0.00011 -0.00009 0.00007 -0.00014 -0.00012 0.00016 -0.00009 0.00011 0.00007 -0.00009 0.00002 -0.00007 0.00008 -0.00007 0.00013 -0.00116 -0.00039 0.00116 0.00039 -0.00024 -0.00033 -0.00043 0.00005 -0.00004 -0.00014 0.00011 0.00001 -0.00008 0.00059 -0.00008 0.00055 -0.00012 0.00029 -0.00039 -0.00038 -0.00032 -0.00049 -0.00045 -0.00040 -0.00056 -0.00032 -0.00027 -0.00043 -0.00061 -0.00070 -0.00061 -0.00020 -0.00029 -0.00020 -0.00060 -0.00068 -0.00060 0.00024 0.00043 0.00033 -0.00005 0.00014 0.00004 -0.00011 0.00008 -0.00001 -0.00060 0.00008 -0.00055 0.00012 -0.00029 0.00039 0.00038 0.00049 0.00032 0.00045 0.00056 0.00040 0.00032 0.00043 0.00027 0.00061 0.00061 0.00070 0.00020 0.00020 0.00029 0.00060 0.00060 0.00068 0.00041 0.00023 -0.00003 0.00048 0.00030 0.00004 0.00052 0.00034 0.00008 0.00002 -0.00016 -0.00003 -0.00006 -0.00024 -0.00012 0.00003 -0.00015 -0.00002 -0.00016 -0.00001 0.00010 -0.00027 -0.00012 -0.00001 -0.00024 -0.00008 0.00003 -0.00041 -0.00023 0.00003 -0.00052 -0.00034 -0.00008 -0.00048 -0.00030 -0.00004 0.00016 -0.00010 0.00001 0.00027 0.00001 0.00012 0.00024 -0.00003 0.00008 -0.00002 0.00003 0.00016 0.00006 0.00012 0.00024 -0.00003 0.00002 0.00015 -0.00044 -0.00095 -0.00027 -0.00078 -0.00011 -0.00061 -0.00045 -0.00019 -0.00042 -0.00029 -0.00003 -0.00026 -0.00028 -0.00002 -0.00025 0.00044 0.00095 0.00027 0.00078 0.00011 0.00061 0.00045 0.00042 0.00019 0.00029 0.00026 0.00003 0.00028 0.00025 0.00002 -0.00035 0.00010 0.00034 0.00079 0.00035 -0.00010 -0.00034 -0.00079 0.00026 0.00076 -0.00031 0.00019 -0.00026 -0.00076 0.00031 -0.00019 0.00050 0.00036 0.00037 0.00050 0.00037 0.00038 0.00039 0.00026 0.00027 -0.00050 -0.00037 -0.00036 -0.00039 -0.00027 -0.00026 -0.00050 -0.00038 -0.00037 2.63812 2.63812 2.42092 3.02891 2.87188 3.00261 2.88539 3.02891 2.87188 3.00261 2.88539 2.99297 2.92358 2.92045 2.99297 2.92045 2.92358 2.88123 2.98130 2.07859 2.88123 2.98130 2.07859 2.60684 2.60684 2.77788 2.77788 2.96475 2.08631 2.08770 2.96475 2.08770 2.08631 2.08655 2.08360 2.08360 2.08655 2.08805 2.08842 2.08844 2.08805 2.08844 2.08842 2.09078 2.08984 2.08382 2.09049 2.08193 2.09060 2.09049 2.09060 2.08193 2.09078 2.08382 2.08984 1.97536 1.71719 1.75749 2.07535 1.79733 2.05005 2.01468 1.71719 1.75749 2.07535 1.79733 2.05005 2.01468 1.62307 1.98696 1.99080 1.98315 1.99519 1.87948 1.62307 1.99080 1.98696 1.99519 1.98315 1.87948 1.77299 1.77708 2.04052 1.83016 2.00757 2.00295 1.77299 1.77708 2.04052 1.83016 2.00757 2.00295 2.16544 2.18166 1.93181 2.16544 2.18166 1.93181 1.83256 2.29185 2.15262 1.83256 2.29185 2.15262 1.81827 1.93428 1.91314 1.96891 1.95576 1.87377 1.81827 1.91314 1.93428 1.95576 1.96891 1.87377 1.79660 1.93502 1.93655 1.94941 1.96899 1.87788 1.79660 1.93655 1.93502 1.96899 1.94941 1.87788 2.18178 2.18178 1.91958 1.94714 1.93021 1.93954 1.88824 1.87554 1.88064 1.94714 1.93954 1.93021 1.87554 1.88824 1.88064 1.93219 1.91944 1.96709 1.87440 1.88821 1.87936 1.92791 1.98825 1.91426 1.88011 1.87132 1.87770 1.92791 1.91426 1.98825 1.87132 1.88011 1.87770 1.93219 1.96709 1.91944 1.88821 1.87440 1.87936 -3.06900 -0.03605 3.06900 0.03605 -0.86539 1.18553 -2.93108 0.96728 3.01821 -1.09841 -3.09714 -1.04622 1.12035 -2.64545 0.59122 1.83843 -1.20808 -0.39657 2.84010 -0.60920 -2.73145 1.48660 1.15875 -0.96350 -3.02863 -2.86746 1.29348 -0.77165 1.02552 -1.07700 3.11827 -1.03996 3.14070 1.05278 3.11689 1.01437 -1.07355 0.86539 2.93108 -1.18553 -0.96728 1.09841 -3.01821 3.09714 -1.12035 1.04622 2.64545 -0.59122 -1.83843 1.20808 0.39657 -2.84010 0.60920 -1.48660 2.73145 -1.15875 3.02863 0.96350 2.86746 0.77165 -1.29348 -1.02552 -3.11827 1.07700 1.03996 -1.05278 -3.14070 -3.11690 1.07354 -1.01437 0.89390 -0.99247 3.09368 -1.16022 -3.04660 1.03955 2.95592 1.06955 -1.12749 1.18636 -3.02827 -0.93113 3.01571 -1.19892 0.89823 -1.03907 1.02949 3.12663 -1.24766 0.87105 2.97658 -3.08622 -0.96750 1.13802 0.97554 3.09425 -1.08341 -0.89390 0.99247 -3.09368 -2.95592 -1.06955 1.12749 1.16022 3.04660 -1.03955 1.24767 -2.97657 -0.87105 3.08622 -1.13802 0.96751 -0.97553 1.08341 -3.09425 -1.18636 0.93113 3.02827 -3.01571 -0.89823 1.19892 1.03907 -3.12663 -1.02949 -0.59150 2.66906 1.25343 -1.76920 -2.81285 0.44771 0.64810 -1.43876 2.75876 -1.19379 3.00253 0.91686 2.86965 0.78279 -1.30288 0.59150 -2.66906 -1.25343 1.76920 2.81285 -0.44771 -0.64810 -2.75876 1.43876 1.19379 -0.91686 -3.00253 -2.86965 1.30288 -0.78279 -3.05429 -0.01960 -0.00885 3.02584 3.05429 0.01960 0.00885 -3.02584 -0.05905 3.07273 -3.06299 0.06879 0.05906 -3.07272 3.06299 -0.06879 -0.01619 2.06068 -2.10454 2.08292 -2.12339 -0.00543 -2.08303 -0.00616 2.11180 0.01619 2.10454 -2.06068 2.08303 -2.11180 0.00616 -2.08292 0.00543 2.12339 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000122 0.000014 0.006076 0.001483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.132110e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 1 2 3 3 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 10 11 12 13 13 13 14 14 14 15 15 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 10 17 5 9 13 18 6 10 14 19 7 20 21 8 22 23 11 15 24 12 16 25 11 12 17 17 15 26 27 16 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 1.396 1.396 1.281 1.6028 1.5198 1.589 1.5268 1.6028 1.5198 1.589 1.5268 1.5838 1.5471 1.5454 1.5838 1.5454 1.5471 1.5246 1.5777 1.0999 1.5246 1.5777 1.0999 1.3795 1.3795 1.4699 1.4699 1.5688 1.104 1.1047 1.5688 1.1047 1.104 1.1042 1.1026 1.1026 1.1042 1.1049 1.1051 1.1051 1.1049 1.1051 1.1051 1.1064 1.1059 1.1027 1.1062 1.1017 1.1063 1.1062 1.1063 1.1017 1.1064 1.1027 1.1059 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A111 A112 9 5 5 5 9 9 13 6 6 6 10 10 14 3 3 3 7 7 20 4 4 4 8 8 22 5 5 5 11 11 15 6 6 6 12 12 16 1 1 3 1 1 4 7 7 9 8 8 10 3 3 3 15 15 26 4 4 4 16 16 28 7 7 7 13 13 30 8 8 8 14 14 32 2 2 11 3 3 3 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 5 5 5 43 43 44 6 6 6 46 46 47 6 6 6 49 49 50 1 3 3 3 3 3 3 4 4 4 4 4 4 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 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 9 13 18 13 18 18 10 14 19 14 19 19 7 20 21 20 21 21 8 22 23 22 23 23 11 15 24 15 24 24 12 16 25 16 25 25 3 11 11 4 12 12 9 17 17 10 17 17 15 26 27 26 27 27 16 28 29 28 29 29 13 30 31 30 31 31 14 32 33 32 33 33 11 12 12 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 46 47 48 47 48 48 49 50 51 50 51 51 113.1844 98.3958 100.6957 118.9138 102.962 117.4667 115.4279 98.3958 100.6957 118.9138 102.9619 117.4667 115.428 92.9961 113.8464 114.0606 113.6302 114.3063 107.6914 92.9962 114.0606 113.8464 114.3063 113.6302 107.6914 101.5994 101.8086 116.9149 104.8494 115.0352 114.7548 101.5995 101.8086 116.9149 104.8494 115.0352 114.7548 124.0703 124.9994 110.6815 124.0703 124.9994 110.6815 105.0012 131.3122 123.3313 105.0012 131.3121 123.3313 104.179 110.8246 109.6058 112.8138 112.066 107.357 104.179 109.6059 110.8246 112.066 112.8138 107.357 102.9403 110.8692 110.9488 111.704 112.8154 107.5874 102.9403 110.9488 110.8692 112.8154 111.704 107.5874 125.0026 125.0025 109.992 111.5689 110.5978 111.1307 108.1788 107.455 107.7519 111.5689 111.1307 110.5978 107.455 108.1788 107.7519 110.7113 109.9797 112.7052 107.399 108.1817 107.6721 110.4689 113.909 109.6858 107.7164 107.224 107.5803 110.4688 109.6858 113.9091 107.2239 107.7163 107.5803 110.7113 112.7052 109.9797 108.1817 107.399 107.6721 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 10 10 9 9 9 9 9 13 13 13 18 18 18 5 5 13 13 18 18 5 5 5 9 9 9 18 18 18 5 5 5 9 9 9 13 13 13 10 10 10 14 14 14 19 19 19 6 6 14 14 19 19 6 6 6 10 10 10 19 19 19 6 6 6 10 10 10 14 14 14 3 3 3 20 20 20 21 21 21 3 3 3 7 7 7 21 21 21 3 3 3 7 7 7 20 20 20 4 4 4 22 22 22 23 23 23 4 4 4 8 8 8 23 23 23 4 4 4 8 8 8 22 22 22 5 5 15 15 24 24 5 5 5 11 11 11 24 24 24 6 6 16 16 25 25 6 6 6 12 12 12 25 25 25 1 1 3 3 1 1 4 4 7 7 9 9 8 8 10 10 3 3 3 26 26 26 27 27 27 4 4 4 28 28 28 29 29 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 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 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 9 9 10 10 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 13 13 13 13 13 13 13 13 13 18 18 18 18 18 18 18 18 18 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 14 14 14 14 14 14 14 14 14 19 19 19 19 19 19 19 19 19 7 7 7 7 7 7 7 7 7 20 20 20 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 8 8 8 8 8 8 8 8 8 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 11 11 11 11 11 11 15 15 15 15 15 15 15 15 15 12 12 12 12 12 12 16 16 16 16 16 16 16 16 16 11 11 11 11 12 12 12 12 17 17 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 3 11 4 12 7 20 21 7 20 21 7 20 21 1 11 1 11 1 11 15 26 27 15 26 27 15 26 27 34 35 36 34 35 36 34 35 36 8 22 23 8 22 23 8 22 23 1 12 1 12 1 12 16 28 29 16 28 29 16 28 29 37 38 39 37 38 39 37 38 39 11 15 24 11 15 24 11 15 24 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 12 16 25 12 16 25 12 16 25 46 47 48 46 47 48 46 47 48 49 50 51 49 50 51 49 50 51 9 17 9 17 9 17 13 30 31 13 30 31 13 30 31 10 17 10 17 10 17 14 32 33 14 32 33 14 32 33 7 17 7 17 8 17 8 17 2 12 2 12 2 11 2 11 7 30 31 7 30 31 7 30 31 8 32 33 8 32 33 8 32 -175.7741 -2.0432 175.774 2.0432 -49.57 67.945 -167.9142 55.4182 172.9331 -62.9261 -177.4597 -59.9448 64.1961 -151.6073 33.8792 105.3028 -69.2106 -22.7382 162.7483 -34.8832 -156.4821 85.204 66.417 -55.1819 -173.4957 -164.2749 74.1263 -44.1876 58.7933 -61.6677 178.6987 -59.5737 179.9653 60.3317 178.6192 58.1582 -61.4753 49.5699 167.9142 -67.945 -55.4182 62.9261 -172.9331 177.4597 -64.1961 59.9447 151.6074 -33.8792 -105.3027 69.2106 22.7384 -162.7483 34.8832 -85.204 156.4821 -66.417 173.4957 55.1819 164.2749 44.1876 -74.1262 -58.7934 -178.6988 61.6676 59.5737 -60.3318 -179.9654 -178.6193 61.4752 -58.1584 51.1934 -56.8774 177.2566 -66.5034 -174.5742 59.5598 169.3322 61.2614 -64.6046 67.972 -173.498 -53.3478 172.7912 -68.6788 51.4714 -59.5363 58.9937 179.1439 -71.4765 49.9081 170.5395 -176.8119 -55.4273 65.204 55.9077 177.2922 -62.0764 -51.1934 56.8774 -177.2566 -169.3321 -61.2614 64.6046 66.5034 174.5742 -59.5598 71.4766 -170.5393 -49.908 176.8121 -65.2039 55.4275 -55.9075 62.0765 -177.2921 -67.9719 53.3478 173.498 -172.7911 -51.4714 68.6788 59.5364 -179.1438 -58.9937 -33.8652 152.9799 71.8317 -101.3232 -161.1581 25.687 37.1592 -82.4241 158.0893 -68.3828 172.034 52.5474 164.435 44.8517 -74.6349 33.8652 -152.98 -71.8317 101.323 161.1581 -25.6872 -37.1592 -158.0893 82.4241 68.3828 -52.5474 -172.034 -164.435 74.6349 -44.8517 -174.9781 -1.1291 -0.5264 173.3226 174.978 1.1291 0.5264 -173.3225 -3.3985 176.0105 -175.4786 3.9305 3.3987 -176.0104 175.4786 -3.9305 -0.9559 118.0476 -120.6025 119.3139 -121.6825 -0.3326 -119.3713 -0.3678 120.9821 0.956 120.6025 -118.0476 119.3714 -120.982 0.3678 -119.3139 0.3326 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 284.22349999999983 AuxInfo=1/0/N:20,21,22,23,18,19,15,16,13,14,7,8,11,12,17,9,10,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:13.3,14.3,15.3,16.3,17.3,22.1/rA:51OO1CCCCCCC3C3C3C3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6;s1s3;s1s4;s7s9;s8s10;s3;s4;s7s13;s8s14;s2s11s12;s3;s4;s5;s5;s6;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5624529 0.1838214 0.1710559 -9.92340 -9.92339 -9.91570 -9.91570 -9.90320 -9.90320 -9.89808 -9.89807 -9.89544 -9.89543 -9.89101 -9.89101 -9.88505 -9.88505 -9.88042 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.84258 -18.71433 -9.96261 -9.96259 -9.96031 -9.92340 -9.92339 -9.91570 -9.91570 -9.90320 -9.90320 -9.89808 -9.89807 -9.89544 -9.89543 -9.89101 -9.89101 -9.88505 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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 H 1S 2S 25 H 1S 2S 26 H 1S 2S 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 1 0.0000 -3.9296 0.7104 3.9933 -121.7582 -152.2724 -136.4504 0.0001 0.0001 1.6545 15.0688 -15.4454 0.3766 0.0001 0.0001 1.6545 0.0004 -28.2811 20.6441 0.0004 9.8867 5.7631 0.0001 7.9624 9.6065 0.0000 -6719.1798 -1798.2358 -1191.9777 -0.0128 -0.0155 -0.0116 12.5692 -0.0156 -11.3155 -1368.6035 -1329.9582 -454.5144 -14.0804 -0.0053 -0.0045 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.22349999999983 AuxInfo=1/0/N:20,21,22,23,18,19,15,16,13,14,7,8,11,12,17,9,10,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:13.3,14.3,15.3,16.3,17.3,22.1/rA:51OO1CCCCCCC3C3C3C3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6;s1s3;s1s4;s7s9;s8s10;s3;s4;s7s13;s8s14;s2s11s12;s3;s4;s5;s5;s6;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5568251 0.1799667 0.1669337 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= 281 281 281 281 281 MxSgAt= 51 MxSgA2= 51. 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 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 94962 LenC2= 17061 LenP2D= 54033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.64D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 281 281 281 281 281 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.572835218786 -965.755882035133 -0.183046816347 -965.788638539266 -0.032756504133 -962.902720137586 2.885918401681 -965.806536232738 -2.903816095152 -966.004986924391 -0.198450691653 -966.112206676042 -0.107219751651 -966.144264989520 -0.032058313478 -966.146601815337 -0.002336825816 -966.146725368315 -0.000123552979 -966.146738361873 -0.000012993557 -966.147071709625 -0.000333347752 -966.147079031363 -0.000007321738 -966.147076649767 0.000002381596 -966.147079339328 -0.000002689560 -966.147079459921 -0.000000120593 -966.147079465531 -0.000000005610 -966.147079465823 -0.000000000291 -966.147079465840 -0.000000000018 -966.147079465862 -0.000000000022 -966.147079466 20 9.621087024810e+02 -6.499954821573e+03 2.445326655877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 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. 7.55670966e-06 -1.54602409e+00 2.79479952e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.000000194 -0.004149791 0.003280893 -0.000000319 0.089096125 -0.013897757 0.006316559 0.009630426 -0.003779889 -0.006316642 0.009630655 -0.003779429 0.005930978 0.003968280 0.007414028 -0.005930257 0.003968333 0.007414373 -0.000295200 -0.007909508 -0.003489668 0.000295139 -0.007909605 -0.003489607 -0.019390432 -0.008465792 -0.000618530 0.019389818 -0.008466290 -0.000617771 -0.002944854 0.006298799 -0.001713297 0.002945290 0.006299346 -0.001713223 -0.001091977 -0.000421940 0.003584501 0.001092185 -0.000421675 0.003584131 -0.000755881 0.007516282 0.005954989 0.000755142 0.007515853 0.005954224 -0.000000107 -0.079044679 0.015764770 0.000446181 -0.009145287 -0.002479011 -0.000446330 -0.009146245 -0.002479267 0.004445717 0.000933411 -0.004817547 -0.004740967 0.000075353 0.004412323 0.004740804 0.000075659 0.004412102 -0.004446229 0.000933732 -0.004817609 -0.000205491 0.004160056 -0.001559076 0.000205431 0.004159957 -0.001558970 0.002544937 -0.001786653 0.001621044 -0.003359236 -0.001873375 -0.000400689 0.003358994 -0.001873311 -0.000400724 -0.002544825 -0.001786777 0.001620842 -0.003719655 0.000557942 -0.000290041 0.001091908 0.001557549 0.000556009 -0.001091859 0.001557568 0.000556050 0.003720229 0.000558134 -0.000289936 0.002079960 -0.001624855 -0.003991225 -0.005272802 -0.000591911 0.001290340 0.002160355 -0.002538098 0.003479216 -0.002079728 -0.001624724 -0.003990889 -0.002160036 -0.002537727 0.003478974 0.005272599 -0.000591786 0.001290334 -0.003495524 -0.006311392 -0.002391856 -0.004033389 0.003784350 -0.002899556 0.004956646 -0.000024712 0.000639889 -0.001637884 -0.005428474 -0.003696477 -0.001890839 0.000565838 0.004827977 -0.001350517 0.004122913 -0.004227535 0.001637904 -0.005428622 -0.003696507 0.001350347 0.004122916 -0.004227387 0.001890759 0.000565884 0.004828453 0.003495665 -0.006311788 -0.002392055 -0.004956276 -0.000024830 0.000639739 0.004033514 0.003784488 -0.002899676 0.089096125 0.010731417 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -966.157468352817 -966.157515400277 -0.000047047460 -966.157514928338 0.000000471939 -966.157515501692 -0.000000573354 -966.157515550540 -0.000000048848 -966.157515558910 -0.000000008370 -966.157515561240 -0.000000002330 -966.157515561307 -0.000000000067 -966.157515561287 0.000000000020 -966.157515561 9 9.611767964734e+02 -6.463050524491e+03 2.427442847063e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 267472 IEndB= 267472 NGot= 402653184 MDV= 402484435 LenX= 402484435 LenY= 402402198 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.842138 -18.712460 -9.966979 -9.966963 -9.962930 -9.928544 -9.928537 -9.920119 -9.920117 -9.906934 -9.906932 -9.904416 -9.904415 -9.900387 -9.900386 -9.895148 -9.895148 -9.890446 -9.890444 -9.885487 -9.885485 -9.880237 -9.880236 -1.024759 -0.903357 -0.821703 -0.814801 -0.719797 -0.703740 -0.691759 -0.689848 -0.681851 -0.677524 -0.623624 -0.620876 -0.609496 -0.604864 -0.602152 -0.580774 -0.557357 -0.531678 -0.506613 -0.504978 -0.484310 -0.464873 -0.453667 -0.430533 -0.428624 -0.423662 -0.423540 -0.412682 -0.410326 -0.395719 -0.388283 -0.376438 -0.371969 -0.365898 -0.364678 -0.350256 -0.350034 -0.346920 -0.346880 -0.339676 -0.337263 -0.336106 -0.332939 -0.332938 -0.323669 -0.322371 -0.307200 -0.303132 -0.302610 -0.298907 -0.295906 -0.291086 -0.287481 -0.284294 -0.282301 -0.279374 -0.279068 -0.258918 -0.255385 -0.215361 -0.195349 -0.173794 -0.062464 -0.036093 0.038057 0.066560 0.071626 0.076559 0.085951 0.089242 0.092249 0.097565 0.100553 0.107613 0.108524 0.112276 0.118895 0.122582 0.122600 0.127100 0.131705 0.132978 0.136490 0.138907 0.141393 0.146028 0.148308 0.153953 0.157179 0.157256 0.162421 0.163530 0.166582 0.167477 0.172900 0.174348 0.181437 0.184248 0.191950 0.198950 0.200370 0.204282 0.207064 0.210435 0.214678 0.221022 0.226656 0.233042 0.235167 0.236919 0.238756 0.248008 0.248810 0.254965 0.259715 0.262867 0.267647 0.273952 0.275271 0.287325 0.289116 0.296871 0.299027 0.304354 0.318809 0.321071 0.327942 0.337296 0.341338 0.348582 0.350093 0.355798 0.358127 0.367226 0.377736 0.378250 0.388749 0.389093 0.390946 0.396027 0.403224 0.405705 0.408198 0.414700 0.421503 0.422828 0.429155 0.439040 0.445024 0.456308 0.458959 0.471194 0.481723 0.488781 0.501647 0.501953 0.513915 0.521312 0.521342 0.522592 0.543510 0.555507 0.565256 0.568828 0.573795 0.581985 0.597365 0.602294 0.618332 0.629797 0.636309 0.650633 0.664076 0.669177 0.689645 0.725255 0.727492 0.745177 0.768744 0.769663 0.827858 0.834306 0.843750 0.867733 0.873798 0.894179 0.901740 0.907471 0.917103 0.930444 0.944078 0.953012 0.965266 0.967440 0.978531 0.983066 1.012839 1.015929 1.041283 1.047946 1.058618 1.067048 1.074274 1.082734 1.090941 1.098370 1.105376 1.120116 1.125690 1.131474 1.147194 1.151187 1.159048 1.160167 1.171910 1.178531 1.197239 1.205527 1.207559 1.215744 1.225385 1.231653 1.242202 1.243009 1.253952 1.255069 1.266811 1.273105 1.292075 1.299969 1.345275 1.354189 1.359841 1.401422 1.427749 1.451463 1.502870 1.542749 1.739243 1.815590 22.381975 22.493748 22.561918 22.583988 22.596272 22.613362 22.614713 22.627236 22.639489 22.654849 22.659017 22.666423 22.667105 22.681531 22.683589 22.702338 22.722408 22.728057 22.731001 22.767180 22.786757 41.539643 41.598052 29.114764 29.117663 15.951449 15.953087 15.954607 15.957265 15.958061 15.959661 15.959887 15.957060 15.957293 15.951174 15.951266 15.957479 15.957604 15.957817 15.957865 15.955753 15.955932 15.955762 15.955892 15.955915 15.956016 2.577636 2.588493 1.326674 1.384289 1.588295 1.547469 1.411782 1.388095 1.445807 1.439496 1.366245 1.548168 1.413813 1.458117 1.431528 1.534263 1.560136 1.634512 1.431719 1.429945 1.466257 1.432162 1.332970 1.119359 1.190415 1.282140 0.997284 1.109169 1.028791 1.119887 1.182560 1.556259 1.107875 1.041724 1.250975 1.025494 1.055718 1.367422 1.106243 1.940020 1.244800 1.413013 1.052352 1.062621 1.417852 1.176999 1.447247 1.218197 1.252755 1.284753 1.347254 1.314686 1.425512 1.458891 1.418440 1.417985 1.699814 1.328568 1.367483 1.420310 1.931426 2.358969 2.130805 1.570067 1.802604 1.016681 1.747555 1.349253 1.118907 1.201382 1.246712 1.216404 1.235086 1.133634 1.115530 1.141632 1.216299 1.207862 1.335881 1.355664 1.134250 1.380766 1.326854 1.257702 1.370267 1.118771 1.178805 1.088662 1.392211 1.103341 1.111268 1.315345 1.242896 1.399933 0.910958 0.930651 1.346269 1.144006 1.210997 1.398450 1.210777 1.743525 1.365382 1.333046 1.232103 1.145129 1.435061 1.454338 1.462987 1.821167 1.413215 1.473562 1.643013 1.557733 1.445217 1.539165 1.796758 1.713952 1.569878 1.498088 1.612890 1.607368 1.369992 1.644551 1.728060 1.909484 1.813946 1.773252 1.961570 2.000231 1.598880 1.605006 1.602973 2.054268 2.124681 2.478573 1.726613 2.471683 2.385898 2.419662 1.897702 2.415438 2.498435 1.837936 2.138817 1.689690 2.003792 1.905166 2.157889 2.392469 2.314670 2.132461 2.192327 2.031477 1.935692 1.888091 1.845962 2.058618 1.984175 1.758496 2.015611 2.644315 1.951831 2.205742 2.173542 1.951997 2.145821 2.070190 2.521784 2.504161 2.254783 1.815729 2.070400 2.085698 2.155877 1.948416 2.403914 2.084451 2.213472 2.503577 2.316449 2.707166 2.626453 2.561468 2.828728 2.821808 2.883357 3.007771 2.710533 2.839309 2.792132 2.855336 3.115990 3.047142 2.956079 2.872457 2.729320 2.891049 2.847019 2.663910 2.702248 2.765690 2.748805 2.722536 2.842391 3.008302 2.876463 2.721279 2.674040 2.728573 2.712068 2.830907 2.864237 2.864897 2.668140 2.844051 2.763121 2.709109 2.707298 2.991442 2.933547 2.820638 2.988743 2.923685 2.847647 2.966370 2.955480 2.905137 2.795353 2.932631 2.917218 2.987013 2.849382 3.116982 3.228296 3.338914 3.048515 3.063689 5.194545 5.432179 57.409378 57.416528 57.418242 57.412113 57.405570 57.398285 57.406408 57.407129 57.407136 57.393547 57.393600 57.400460 57.399275 57.391294 57.388237 57.380483 57.405279 57.396124 57.403465 57.400573 57.388847 105.841180 105.842521 9.611767964734D+02 PT8420.300S 2018-03-26T20:51:40.000+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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 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 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0.37232 0.92518 0.86690 0.73142 0.27832 0.11305 0.18694 1.17419 0.81427 0.72103 0.73812 0.92627 0.87370 0.92818 0.22997 0.17097 0.24323 1.17419 0.81427 0.72103 0.73812 0.92627 0.87370 0.92818 0.22997 0.17097 0.24323 1.17423 0.81424 0.72168 0.71747 0.93020 0.91716 0.86544 0.24246 0.22349 0.14908 1.17423 0.81424 0.72211 0.72613 0.86951 0.91916 0.92665 0.16084 0.23853 0.24759 1.17423 0.81424 0.72211 0.72613 0.86951 0.91916 0.92665 0.16084 0.23853 0.24759 1.17423 0.81424 0.72168 0.71747 0.93020 0.91716 0.86544 0.24246 0.22349 0.14908 0.51522 0.20361 0.51522 0.20361 0.51578 0.25354 0.51519 0.25380 0.51519 0.25380 0.51578 0.25354 0.51622 0.25025 0.51501 0.24533 0.51501 0.24533 0.51622 0.25025 0.50998 0.26369 0.51055 0.26865 0.50878 0.26492 0.50998 0.26369 0.50878 0.26492 0.51055 0.26865 0.51091 0.28076 0.51001 0.27190 0.51116 0.24748 0.51086 0.27222 0.51506 0.24941 0.50970 0.26551 0.51086 0.27222 0.50970 0.26551 0.51506 0.24941 0.51091 0.28076 0.51116 0.24748 0.51001 0.27190 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.218502 -0.221691 0.179268 0.179268 0.333800 0.333800 -0.414313 -0.414313 0.072720 0.072720 0.296441 0.296441 -0.520647 -0.520648 -0.470266 -0.470266 -0.234069 -0.819936 -0.819936 -0.755453 -0.798988 -0.798988 -0.755453 0.281167 0.281167 0.230685 0.231012 0.231012 0.230685 0.233531 0.239659 0.239659 0.233531 0.226328 0.220800 0.226307 0.226328 0.226307 0.220800 0.208328 0.218088 0.241361 0.216920 0.235531 0.224790 0.216920 0.224790 0.235531 0.208328 0.241361 0.218088 0.00000 6.60904492e-06 -1.68158202e+00 3.21765333e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0000 -4.2742 0.8178 4.3517 -120.5042 -153.6389 -136.8401 0.0002 0.0001 1.5174 16.4902 -16.6445 0.1543 0.0002 0.0001 1.5174 0.0004 -33.1749 28.8888 0.0005 10.0123 8.0394 0.0001 7.8097 12.3324 0.0000 -6890.3548 -1847.8156 -1196.7370 -0.0129 -0.0130 -0.0115 7.7102 -0.0132 -12.9734 -1401.0896 -1355.6662 -459.7662 -15.9191 -0.0046 -0.0045 0 -966.1575156 4.337E-9 3.291E-5 12.2600773,-12.3748143,0.1147369,0.0001212,0.0000516,1.1281684 C01 [X(C21H28O2)] 0.0000066 -1.681582 0.3217653 @ -0.000000001 -0.000065129 0.000031431 0.000000000 0.000121317 -0.000016616 0.000008522 0.000095514 0.000068372 -0.000008516 0.000095514 0.000068387 0.000038026 -0.000007054 -0.000012721 -0.000038072 -0.000007056 -0.000012766 -0.000048000 -0.000012546 0.000073249 0.000048014 -0.000012549 0.000073271 -0.000056089 0.000024864 -0.000019318 0.000056119 0.000024851 -0.000019348 0.000010702 -0.000025259 -0.000041741 -0.000010664 -0.000025257 -0.000041767 -0.000011506 -0.000091307 -0.000044329 0.000011500 -0.000091300 -0.000044297 0.000040410 0.000101272 -0.000001948 -0.000040428 0.000101277 -0.000001923 -0.000000006 -0.000073910 0.000010882 -0.000009012 -0.000094165 -0.000039060 0.000009012 -0.000094172 -0.000039060 0.000032031 0.000009737 -0.000013043 -0.000024074 -0.000011620 0.000035361 0.000024103 -0.000011623 0.000035355 -0.000032037 0.000009743 -0.000013014 0.000012084 0.000006447 -0.000011513 -0.000012087 0.000006448 -0.000011509 -0.000000455 0.000009641 -0.000000275 -0.000013382 0.000014253 0.000009784 0.000013368 0.000014250 0.000009791 0.000000454 0.000009646 -0.000000270 0.000003226 -0.000016567 -0.000004072 -0.000002254 -0.000012828 0.000002944 0.000002254 -0.000012831 0.000002952 -0.000003234 -0.000016562 -0.000004062 -0.000001297 0.000019601 0.000000408 0.000001216 0.000008972 0.000018117 0.000007550 0.000007185 0.000003984 0.000001300 0.000019604 0.000000409 -0.000007552 0.000007185 0.000003984 -0.000001218 0.000008971 0.000018124 -0.000012339 -0.000010005 -0.000001509 -0.000013400 -0.000001390 0.000004350 0.000004859 -0.000001443 0.000010370 0.000005142 -0.000007107 -0.000016126 -0.000005455 -0.000004079 -0.000018365 0.000000655 0.000006747 -0.000015793 -0.000005143 -0.000007107 -0.000016122 -0.000000654 0.000006744 -0.000015791 0.000005462 -0.000004082 -0.000018392 0.000012340 -0.000010008 -0.000001506 -0.000004874 -0.000001441 0.000010379 0.000013403 -0.000001389 0.000004355 284.22349999999983 AuxInfo=1/0/N:20,21,22,23,18,19,15,16,13,14,7,8,11,12,17,9,10,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:13.3,14.3,15.3,16.3,17.3,22.1/rA:51OO1CCCCCCC3C3C3C3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6;s1s3;s1s4;s7s9;s8s10;s3;s4;s7s13;s8s14;s2s11s12;s3;s4;s5;s5;s6;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000283911 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C21H28O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 284.22349999999983 0 1 AuxInfo=1/0/N:20,21,22,23,18,19,15,16,13,14,7,8,11,12,17,9,10,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:13.3,14.3,15.3,16.3,17.3,22.1/rA:51OO1CCCCCCC3C3C3C3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6;s1s3;s1s4;s7s9;s8s10;s3;s4;s7s13;s8s14;s2s11s12;s3;s4;s5;s5;s6;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14984.inp" -scrdir="/scratch/" chk=000283911-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000283911 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000132 0.000039 0.020945 0.007013 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.255301e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2108.2733331715 286 664 286 85 85 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 51 51 51 1.00e+00 60 F C21H28O2 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 0 284.22349999999983 AuxInfo=1/0/N:20,21,22,23,18,19,15,16,13,14,7,8,11,12,17,9,10,5,6,3,4,2,1/E:(1,2,3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(16,17)(18,19)(20,21)/CRV:13.3,14.3,15.3,16.3,17.3,22.1/rA:51OO1CCCCCCC3C3C3C3CCCCC3CCCCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s4;s5;s6;s1s3;s1s4;s7s9;s8s10;s3;s4;s7s13;s8s14;s2s11s12;s3;s4;s5;s5;s6;s6;s7;s8;s13;s13;s14;s14;s15;s15;s16;s16;s18;s18;s18;s19;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5568251 0.1799667 0.1669337 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= 18915 NPrTT= 94962 LenC2= 17061 LenP2D= 54033. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 286 RedAO= T EigKep= 4.64D-04 NBF= 286 NBsUse= 286 1.00D-06 EigRej= -1.00D+00 NBFU= 286 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= 280 280 281 281 281 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -965.604474443091 -965.653486900094 -0.049012457003 -965.453346555739 0.200140344355 -965.626487987131 -0.173141431392 -966.085219079248 -0.458731092117 -966.108253007086 -0.023033927838 -966.152841201721 -0.044588194635 -966.156306698254 -0.003465496532 -966.157244915013 -0.000938216759 -966.157269304982 -0.000024389969 -966.157270600458 -0.000001295476 -966.157511339338 -0.000240738880 -966.157516090603 -0.000004751265 -966.157506405460 0.000009685144 -966.157518360336 -0.000011954876 -966.157518827311 -0.000000466976 -966.157518831280 -0.000000003969 -966.157518831507 -0.000000000227 -966.157518831427 0.000000000080 -966.157518831536 -0.000000000108 -966.157518832 20 9.611767742940e+02 -6.463050543941e+03 2.427442917644e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 267952 IEndB= 267952 NGot= 402653184 MDV= 402483955 LenX= 402483955 LenY= 402401718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 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= 402652384 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 1.71D-14 1.00D-09 XBig12= 4.87D+02 1.64D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 1.71D-14 1.00D-09 XBig12= 4.69D+02 5.71D+00. 153 vectors produced by pass 2 Test12= 1.71D-14 1.00D-09 XBig12= 1.21D+00 1.02D-01. 153 vectors produced by pass 3 Test12= 1.71D-14 1.00D-09 XBig12= 4.22D-04 1.69D-03. 78 vectors produced by pass 4 Test12= 1.71D-14 1.00D-09 XBig12= 3.49D-08 1.82D-05. 6 vectors produced by pass 5 Test12= 1.71D-14 1.00D-09 XBig12= 3.95D-12 2.62D-07. 1 vectors produced by pass 6 Test12= 1.71D-14 1.00D-09 XBig12= 2.47D-15 6.28D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 697 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 221.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 269.294 0.000 212.727 0.000 -2.549 181.029 390.822 0.000 491.210 0.000 -27.203 305.070 (Enter /mnt/data/applications/G09/g09/l716.exe) PT11988.800S 2018-03-26T21:41:54.000+02:00 -18.84214 -18.71246 -9.96698 -9.96696 -9.96293 -9.92854 -9.92854 -9.92012 -9.92012 -9.90693 -9.90693 -9.90441 -9.90441 -9.90039 -9.90039 -9.89515 -9.89515 -9.89045 -9.89045 -9.88549 -9.88548 -9.88024 -9.88024 -1.02476 -0.90336 -0.82170 -0.81480 -0.71980 -0.70374 -0.69176 -0.68985 -0.68185 -0.67752 -0.62362 -0.62088 -0.60950 -0.60486 -0.60215 -0.58077 -0.55736 -0.53168 -0.50661 -0.50498 -0.48431 -0.46487 -0.45367 -0.43053 -0.42862 -0.42366 -0.42354 -0.41268 -0.41033 -0.39572 -0.38828 -0.37644 -0.37197 -0.36590 -0.36468 -0.35026 -0.35003 -0.34692 -0.34688 -0.33968 -0.33726 -0.33611 -0.33294 -0.33294 -0.32367 -0.32237 -0.30720 -0.30313 -0.30261 -0.29891 -0.29591 -0.29109 -0.28748 -0.28429 -0.28230 -0.27937 -0.27907 -0.25892 -0.25538 -0.21536 -0.19535 -0.17379 -0.06246 -0.03609 0.03806 0.06656 0.07163 0.07656 0.08595 0.08924 0.09225 0.09756 0.10056 0.10761 0.10852 0.11228 0.11889 0.12258 0.12260 0.12710 0.13170 0.13298 0.13649 0.13891 0.14139 0.14603 0.14831 0.15396 0.15718 0.15726 0.16242 0.16353 0.16659 0.16748 0.17290 0.17435 0.18144 0.18425 0.19195 0.19895 0.20037 0.20428 0.20706 0.21043 0.21468 0.22102 0.22666 0.23304 0.23517 0.23692 0.23876 0.24800 0.24881 0.25497 0.25971 0.26287 0.26765 0.27395 0.27527 0.28732 0.28912 0.29687 0.29903 0.30435 0.31881 0.32107 0.32794 0.33729 0.34134 0.34858 0.35009 0.35580 0.35813 0.36723 0.37774 0.37825 0.38877 0.38909 0.39095 0.39603 0.40322 0.40570 0.40820 0.41470 0.42150 0.42283 0.42915 0.43905 0.44504 0.45631 0.45896 0.47119 0.48172 0.48878 0.50167 0.50196 0.51393 0.52133 0.52135 0.52259 0.54351 0.55551 0.56525 0.56883 0.57380 0.58198 0.59736 0.60230 0.61833 0.62980 0.63631 0.65062 0.66409 0.66917 0.68964 0.72525 0.72749 0.74517 0.76874 0.76964 0.82785 0.83430 0.84375 0.86773 0.87379 0.89418 0.90174 0.90747 0.91709 0.93044 0.94406 0.95302 0.96526 0.96744 0.97853 0.98306 1.01284 1.01593 1.04128 1.04794 1.05862 1.06704 1.07428 1.08273 1.09094 1.09838 1.10537 1.12011 1.12569 1.13147 1.14719 1.15118 1.15905 1.16017 1.17191 1.17853 1.19724 1.20552 1.20756 1.21574 1.22538 1.23165 1.24220 1.24301 1.25395 1.25507 1.26680 1.27311 1.29207 1.29997 1.34528 1.35419 1.35984 1.40141 1.42775 1.45147 1.50287 1.54275 1.73924 1.81558 22.38198 22.49375 22.56192 22.58399 22.59627 22.61336 22.61471 22.62724 22.63949 22.65485 22.65902 22.66642 22.66711 22.68153 22.68359 22.70234 22.72241 22.72806 22.73100 22.76718 22.78676 41.53964 41.59806 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 O O C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.218548 -0.221684 0.179344 0.179344 0.333757 0.333758 -0.414230 -0.414230 0.072820 0.072819 0.296360 0.296361 -0.520692 -0.520692 -0.470304 -0.470305 -0.234101 -0.819967 -0.819967 -0.755431 -0.799002 -0.799002 -0.755431 0.281152 0.281152 0.230690 0.231017 0.231017 0.230690 0.233539 0.239670 0.239669 0.233540 0.226328 0.220798 0.226309 0.226329 0.226309 0.220798 0.208330 0.218091 0.241354 0.216916 0.235530 0.224788 0.216916 0.224788 0.235530 0.208330 0.241354 0.218092 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O C C C C C C C C C C C C C C C C C C C C C -0.218548 -0.221684 0.179344 0.179344 0.333757 0.333758 -0.133078 -0.133078 0.072820 0.072819 0.296360 0.296361 -0.058985 -0.058985 0.002905 0.002905 -0.234101 -0.146531 -0.146532 -0.087656 -0.121768 -0.121768 -0.087656 0.00000 7.85729088e-07 1.67463336e+00 -3.56535595e-01 2.69294435e+02 -7.52179922e-06 2.12726971e+02 1.63653657e-05 -2.54872335e+00 1.81028624e+02 -13.6821 -13.2608 -0.0006 -0.0004 -0.0003 5.5108 28.3893 62.3533 98.3713 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.0763 62.3173 98.3690 100.2558 124.3962 132.4768 133.1848 170.2735 174.3164 182.5687 195.6354 201.6716 205.0100 223.5951 224.8536 237.8423 239.3295 242.5593 272.1732 294.2193 299.5811 308.2133 322.8243 353.7750 383.1140 386.1409 395.8780 449.4691 452.2918 474.9930 502.1330 518.9857 538.1245 557.2889 567.2659 574.0322 590.7810 628.1635 657.2601 674.6799 677.9783 678.3448 738.2756 740.8925 773.1219 807.4224 831.8285 840.5970 842.2857 854.1578 870.0083 882.9115 884.4017 897.8652 931.9310 933.1619 940.3356 940.3929 960.9892 967.9251 971.5590 973.6701 995.1476 995.6737 1012.6583 1015.5503 1077.2158 1078.4401 1103.5944 1108.6628 1118.3524 1129.3235 1135.4203 1135.9117 1157.2816 1159.7640 1173.4305 1177.5973 1194.7743 1198.9135 1203.7016 1208.2353 1218.9189 1220.0174 1224.5923 1238.7948 1265.5005 1267.3323 1281.1314 1282.6937 1315.8383 1320.9819 1361.3050 1378.5850 1379.6158 1390.0161 1393.8494 1395.8575 1401.8979 1401.9495 1458.1234 1458.5009 1460.1942 1460.9312 1471.7365 1472.3118 1475.2943 1476.8253 1479.9219 1482.1730 1482.8613 1483.6375 1492.4445 1493.4520 1494.9831 1495.5910 1537.5689 1547.4166 1616.7105 2977.6249 2977.7154 2981.3583 2981.4687 2983.3305 2983.7592 3006.5650 3006.7646 3022.2073 3022.5930 3058.7643 3058.7928 3061.9544 3062.1086 3064.7283 3064.9140 3073.7675 3074.0020 3077.1679 3077.5239 3084.7144 3084.9935 3088.5995 3088.7816 3091.3866 3091.6945 3097.3033 3097.3294 3.7412 3.2394 7.8343 3.8121 2.8433 1.0427 1.0957 1.2266 1.0590 1.9346 2.2579 3.5175 2.7591 1.1851 1.1603 2.3474 2.2927 4.2359 3.9850 3.1186 2.6950 1.7691 2.3826 3.0452 2.5572 3.1384 2.8077 2.9980 3.4458 3.4274 3.4951 4.1061 4.3528 5.3833 4.4346 3.5782 5.6286 6.0505 4.6818 2.7229 4.2430 5.4148 3.5760 3.8396 2.4445 5.4786 1.4637 1.7966 2.4615 2.3083 3.3709 2.9008 2.3549 2.4430 1.8503 1.8488 1.4168 1.4205 2.1512 2.9931 2.8622 2.0517 1.5174 1.4915 1.6089 1.8785 1.3394 1.2871 1.7785 1.5283 1.9001 2.4858 2.1925 2.1736 1.9569 2.5483 1.8459 1.7179 2.3640 2.5103 1.2236 1.3591 2.8153 2.9334 1.9960 1.6314 1.9757 2.1611 1.7922 1.6291 2.8901 3.3858 5.7395 1.2177 1.2119 2.2762 1.2269 1.7922 1.3284 1.2104 1.0612 1.0611 1.0559 1.0557 1.0500 1.0500 1.0557 1.0570 1.0572 1.0611 1.0721 1.0726 1.0776 1.0848 1.0583 1.0598 11.0038 8.9876 10.5791 1.0371 1.0371 1.0370 1.0370 1.0367 1.0367 1.0590 1.0590 1.0630 1.0629 1.0989 1.0989 1.1041 1.1041 1.0981 1.0980 1.0985 1.0985 1.0992 1.0991 1.1033 1.1032 1.0979 1.0977 1.0909 1.0914 1.0969 1.0969 0.0017 0.0074 0.0447 0.0226 0.0259 0.0108 0.0115 0.0210 0.0190 0.0380 0.0509 0.0843 0.0683 0.0349 0.0346 0.0782 0.0774 0.1468 0.1739 0.1591 0.1425 0.0990 0.1463 0.2246 0.2211 0.2757 0.2593 0.3568 0.4153 0.4556 0.5192 0.6516 0.7427 0.9851 0.8408 0.6947 1.1575 1.4067 1.1916 0.7302 1.1491 1.4680 1.1484 1.2418 0.8609 2.1044 0.5967 0.7480 1.0289 0.9922 1.5033 1.3323 1.0852 1.1604 0.9468 0.9485 0.7381 0.7401 1.1705 1.6521 1.5918 1.1460 0.8854 0.8712 0.9721 1.1415 0.9157 0.8820 1.2762 1.1068 1.4002 1.8679 1.6653 1.6524 1.5442 2.0195 1.4975 1.4036 1.9882 2.1259 1.0446 1.1690 2.4645 2.5725 1.7636 1.4750 1.8642 2.0451 1.7331 1.5793 2.9483 3.4810 6.2666 1.3635 1.3591 2.5912 1.4044 2.0574 1.5382 1.4017 1.3294 1.3299 1.3265 1.3276 1.3400 1.3410 1.3538 1.3583 1.3642 1.3734 1.3889 1.3911 1.4142 1.4256 1.3936 1.3968 15.3271 12.6796 16.2916 5.4176 5.4180 5.4308 5.4310 5.4362 5.4377 5.6404 5.6410 5.7204 5.7215 6.0575 6.0575 6.0989 6.0995 6.0765 6.0771 6.1150 6.1160 6.1322 6.1333 6.1857 6.1860 6.1710 6.1704 6.1426 6.1463 6.1997 6.1998 0.9367 0.0005 3.3979 0.0205 0.8719 0.0383 0.1052 0.0123 0.0768 0.7055 0.0323 0.4166 0.3771 0.0010 0.1448 1.8711 0.1552 0.4921 5.3174 0.1581 0.5236 0.0108 0.5753 1.2934 0.0490 0.0357 1.6298 0.6405 0.2158 0.5183 0.0007 0.3812 1.3118 2.1290 3.3140 4.7076 1.1687 3.2092 6.8947 2.0267 1.0029 0.1244 1.5833 7.1316 15.0458 2.3431 1.7857 4.6115 1.8949 5.5969 2.7738 0.1485 6.3321 14.1986 0.4642 2.9234 1.4950 1.9454 0.0253 0.1322 1.8701 7.9284 5.2833 0.8493 17.7228 1.0138 9.0821 2.7443 6.9663 14.8905 6.8258 68.8421 69.8497 5.8913 1.5016 3.0217 0.9574 2.2031 12.0608 6.6309 2.8116 6.2622 0.8030 3.7709 0.0333 1.7232 7.2996 20.5411 7.7312 0.1637 3.5404 0.2918 2.5622 4.0298 22.8113 99.8321 25.2081 10.8307 57.8844 31.7015 1.4685 14.6984 12.1940 4.4143 6.3949 4.6089 5.9480 13.0018 13.1349 9.4856 1.5311 5.7897 4.8308 27.6326 0.2503 7.5060 111.6369 27.6515 226.8102 10.7177 27.7269 21.7499 30.8223 43.7903 62.2064 1.6716 60.3456 45.5813 56.2946 1.2199 3.3018 6.1428 1.4044 0.1626 89.6298 16.3996 19.9462 25.9293 19.4796 30.0022 25.7342 106.7296 6.8371 48.4565 20.1470 2.4305 49.4543 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.02 -0.11 0.00 -0.01 -0.08 -0.01 0.00 -0.01 0.01 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