Gaussian 09 GINC-KIMIK2019 CBGUSER 000278172 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 354.25039999999973 0 1 AuxInfo=1/0/N:19,28,27,26,25,14,21,23,9,12,7,11,20,15,13,16,10,8,6,24,22,18,17,5,4,3,2,1/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3/rA:59OOOONCCC3CC3CCC3CC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s6;s5;s8;s12;s10;s11;s1s13;s2s15s17;s14;s16;s16;s3s20;s21;s4s22s23;s1;s2;s3;s4;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s14;s14;s15;s19;s19;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32577.inp" -scrdir="/scratch/" chk=000278172.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000278172 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 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 (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 R61 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 19 19 19 20 20 21 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 17 25 18 26 22 27 24 28 6 7 12 8 11 29 9 30 31 10 13 10 32 33 15 16 34 35 14 36 37 17 38 19 39 40 18 41 20 21 18 42 43 44 22 45 23 46 24 24 47 48 49 50 51 52 53 54 55 56 57 58 59 1.3919 1.4546 1.3887 1.4546 1.3872 1.4472 1.379 1.4483 1.4964 1.4878 1.4994 1.5218 1.5534 1.1259 1.5395 1.1113 1.1143 1.4064 1.4024 1.5018 1.1109 1.1091 1.4044 1.5037 1.1079 1.1122 1.5406 1.1105 1.1127 1.3962 1.0906 1.5258 1.1072 1.1083 1.3965 1.0891 1.4064 1.3995 1.4132 1.0939 1.1064 1.095 1.3954 1.0857 1.3956 1.1004 1.4201 1.4017 1.0893 1.096 1.0929 1.0948 1.0949 1.0964 1.0933 1.0938 1.0971 1.0937 1.0953 1.0951 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 18 22 24 6 6 7 5 5 5 8 8 11 5 5 5 9 9 30 6 6 10 7 7 7 10 10 32 8 8 9 6 6 6 16 16 34 5 5 5 14 14 36 8 8 17 12 12 12 19 19 39 10 10 18 11 11 20 1 1 13 2 2 15 14 14 14 42 42 43 16 16 22 16 16 23 3 3 20 21 21 24 4 4 22 1 1 1 48 48 49 2 2 2 51 51 52 3 3 3 54 54 55 4 4 4 57 57 58 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 7 12 12 8 11 29 11 29 29 9 30 31 30 31 31 10 13 13 10 32 33 32 33 33 9 15 15 16 34 35 34 35 35 14 36 37 36 37 37 17 38 38 19 39 40 39 40 40 18 41 41 20 21 21 13 18 18 15 17 17 42 43 44 43 44 44 22 45 45 23 46 46 20 24 24 24 47 47 22 23 23 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59 113.5292 114.248 117.4255 117.9326 111.5895 112.4958 112.9151 114.1283 108.5754 107.6492 109.9274 108.2449 108.1373 114.3552 108.6512 107.1454 110.1876 109.7528 106.4095 121.7337 118.3362 119.9271 112.8197 109.9741 109.3337 108.7685 110.2705 105.4091 121.5296 119.9591 118.4826 112.019 109.6898 109.9885 110.9463 109.0279 104.9282 109.7649 112.6666 108.881 109.9573 109.1652 106.297 120.1427 120.9527 118.9045 112.1267 108.9261 109.9358 110.0153 109.6014 106.0519 120.0538 121.0908 118.8553 119.6586 120.5933 119.7438 117.082 122.8128 119.9592 116.5404 123.3579 119.9411 111.6553 110.4801 111.8598 107.7565 107.8895 106.9882 120.0283 119.4298 120.5419 120.6275 119.7897 119.5783 124.6748 115.2316 120.0936 120.0873 121.1001 118.8126 127.8945 112.6864 119.419 110.596 109.311 102.2511 111.2504 111.6926 111.3828 102.2148 110.935 108.9661 111.7394 111.3995 111.2245 110.3999 101.6849 110.3913 111.0031 111.9061 111.0157 101.9126 110.0534 110.0846 111.7481 111.7438 110.9543 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 25 25 17 17 17 26 26 18 18 18 27 27 22 22 22 28 28 24 24 24 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 5 5 11 11 29 29 5 5 5 8 8 8 29 29 29 5 5 5 30 30 30 31 31 31 6 6 13 13 6 6 10 10 7 7 32 32 33 33 8 8 9 9 6 6 34 34 35 35 5 5 5 36 36 36 37 37 37 8 8 38 38 12 12 12 39 39 39 40 40 40 10 10 41 41 11 11 21 21 11 11 20 20 1 1 13 13 16 16 45 45 16 16 46 46 3 3 20 20 21 21 47 47 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 17 17 25 25 25 18 18 26 26 26 22 22 27 27 27 24 24 28 28 28 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 13 18 48 49 50 15 17 51 52 53 20 24 54 55 56 22 23 57 58 59 8 11 29 8 11 29 9 30 31 9 30 31 14 36 37 14 36 37 10 13 10 13 10 13 16 34 35 16 34 35 16 34 35 10 32 33 10 32 33 10 32 33 9 15 9 15 17 38 17 38 8 15 8 15 8 15 18 41 18 41 20 21 20 21 20 21 19 39 40 19 39 40 19 39 40 1 18 1 18 42 43 44 42 43 44 42 43 44 2 17 2 17 22 45 22 45 23 46 23 46 2 15 2 15 3 24 3 24 24 47 24 47 4 23 4 23 4 22 4 22 -116.7686 67.6334 -55.3627 67.4543 -174.4189 -122.5175 62.1028 -172.1763 -52.9298 69.8448 -0.0717 179.8927 -62.0662 -179.9324 62.1907 0.5598 -179.577 179.7151 -61.5911 61.0125 -43.6999 79.2912 -163.8659 84.4054 -152.6036 -35.7606 57.5429 -178.9118 -64.3197 -70.3377 53.2076 167.7997 153.5626 -83.5418 34.1185 -79.0325 43.863 161.5233 16.7215 -163.9116 -105.5318 73.8351 136.5533 -44.0798 89.6843 -146.6542 -31.7369 -144.8267 -21.1652 93.7521 -26.8452 96.8164 -148.2664 -41.4302 80.1934 -164.5208 -164.1456 -42.5219 72.7639 78.9927 -159.3836 -44.0979 -1.4305 -179.4542 179.2125 1.1888 -179.8529 0.2706 -0.4742 179.6493 13.1927 -168.7552 -109.1103 68.9418 135.7605 -46.1875 -0.6772 179.3923 -178.7607 1.3087 121.1853 -59.568 -1.7682 177.4785 -116.8424 62.4043 -70.8387 167.1548 51.3498 164.6801 42.6736 -73.1314 48.4313 -73.5752 170.6198 -176.4752 -0.7452 3.4039 179.1339 170.5254 50.6204 -68.4503 -68.0918 172.0033 52.9326 48.1466 -71.7583 169.171 -176.0886 -0.5418 3.8435 179.3903 179.0299 -0.9567 -0.2232 179.7901 -179.0506 1.7227 0.1954 -179.0312 -8.0381 176.7323 176.4861 1.2565 -179.9731 0.0641 0.0134 -179.9494 -0.0064 179.9511 179.2219 -0.8207 0.0127 -179.8423 179.9789 0.1239 179.9712 -0.1528 0.0128 179.8888 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 320 354 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 59 59 59 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= 26565 NPrTT= 134067 LenC2= 21557 LenP2D= 64509. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 3.02D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 320 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00200 0.00238 0.00309 0.00400 0.00417 0.00482 0.00523 0.00634 0.00884 0.00954 0.00980 0.01071 0.01119 0.01324 0.01543 0.01556 0.01708 0.01805 0.01924 0.01940 0.01981 0.02009 0.02018 0.02039 0.02083 0.02085 0.02089 0.02094 0.02100 0.02121 0.02201 0.02320 0.02646 0.03316 0.03466 0.03543 0.04198 0.04499 0.04588 0.04813 0.05151 0.05329 0.05412 0.05497 0.05567 0.05610 0.05826 0.06002 0.06382 0.08556 0.08606 0.09217 0.09416 0.09511 0.09758 0.09936 0.10041 0.10065 0.10115 0.10581 0.10591 0.10654 0.10800 0.11192 0.12252 0.12779 0.13048 0.14440 0.15536 0.15613 0.15897 0.15911 0.15969 0.15982 0.15996 0.15999 0.16000 0.16001 0.16004 0.16005 0.16018 0.16030 0.16047 0.16065 0.16080 0.16136 0.16191 0.16347 0.16926 0.19267 0.20176 0.21988 0.22296 0.22539 0.23174 0.23472 0.23629 0.24067 0.24253 0.24385 0.24683 0.24765 0.24968 0.25001 0.25125 0.25358 0.26576 0.27770 0.28303 0.29355 0.29617 0.29952 0.30387 0.31048 0.31473 0.31879 0.32035 0.32181 0.32311 0.32375 0.32441 0.32490 0.32552 0.32608 0.32700 0.32753 0.32915 0.33117 0.33224 0.33377 0.33628 0.33981 0.34011 0.34105 0.34200 0.34225 0.34248 0.34260 0.34274 0.34322 0.34342 0.34384 0.34433 0.34470 0.34678 0.34736 0.34821 0.34901 0.34915 0.35886 0.37244 0.37663 0.38748 0.39114 0.39749 0.41279 0.41529 0.41616 0.43852 0.44706 0.44823 0.45101 0.45307 0.45784 0.46195 0.46574 0.47146 0.47198 0.49237 0.52889 0.60135 RFO step: Lambda=-7.29760648D-08. 1 2 0.00106040 0.00000094 0.00000051 0.00000003 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 R61 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 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 2.67963 2.79954 2.67767 2.79978 2.66445 2.76550 2.66191 2.79063 2.81536 2.80441 2.81346 2.91574 2.96936 2.09351 2.92795 2.08562 2.09136 2.68956 2.67755 2.88061 2.09683 2.09239 2.67771 2.87389 2.08890 2.09148 2.91949 2.11511 2.09294 2.65844 2.07266 2.91580 2.09483 2.09493 2.65931 2.07160 2.68200 2.67602 2.69370 2.08943 2.08670 2.08977 2.67360 2.07032 2.66692 2.06648 2.69952 2.66609 2.06901 2.08832 2.09179 2.08038 2.08026 2.08824 2.09155 2.09267 2.07913 2.09338 2.08066 2.08298 2.09366 1.99465 1.99736 2.05102 2.05059 1.94219 1.97060 2.00674 1.97841 1.93917 1.86479 1.94024 1.87933 1.85493 1.97115 1.90724 1.88373 1.92948 1.90574 1.86281 2.12594 2.08133 2.07584 1.93892 1.91195 1.92158 1.91012 1.92503 1.85431 2.10725 2.07943 2.09600 1.98106 1.88824 1.88863 1.91085 1.93227 1.85827 1.99106 1.96118 1.85945 1.89568 1.88995 1.86051 2.12562 2.10667 2.05090 1.98763 1.86863 1.92593 1.91321 1.91696 1.84549 2.12373 2.10326 2.05614 2.09179 2.12301 2.06822 2.06950 2.13195 2.08080 2.06930 2.13282 2.08024 1.93873 1.93788 1.93433 1.89070 1.88760 1.87233 2.11977 2.07219 2.09120 2.09982 2.07882 2.10438 2.16379 2.03230 2.08701 2.11858 2.11720 2.04740 2.16533 2.04250 2.07267 1.93715 1.92178 1.84121 1.91496 1.92992 1.91777 1.84051 1.93723 1.92119 1.93056 1.91753 1.91570 1.94152 1.83512 1.94681 1.91410 1.91158 1.91329 1.83077 1.93860 1.92722 1.93149 1.91541 1.91879 -2.05132 1.13701 -1.00633 1.11757 -3.09726 -2.05602 1.12937 -3.09667 -1.00536 1.11914 -0.05823 3.06970 -1.02633 -3.09701 1.11369 0.96110 -2.26032 3.08799 -1.10787 1.02557 -0.77932 1.42040 -2.84658 1.50769 -2.57577 -0.55957 1.10547 -3.02235 -1.00295 -1.16276 0.99261 3.01201 2.99876 -1.11687 0.91449 -1.03016 1.13739 -3.11444 0.26007 -2.89531 -1.93909 1.18872 2.31891 -0.83647 1.32023 -2.83857 -0.83183 -2.74222 -0.61783 1.38890 -0.70207 1.42232 -2.85413 -0.83766 1.27474 -2.97536 -2.98068 -0.86829 1.16480 1.25819 -2.91261 -0.87952 -0.02787 -3.13524 3.12746 0.02010 -3.13315 0.00885 -0.00494 3.13706 0.30184 -2.87431 -1.81164 1.29540 2.43754 -0.73860 -0.00452 3.12547 -3.11211 0.01788 1.89125 -1.23008 -0.22048 2.94138 -2.26397 0.89789 -0.99952 -3.11721 1.16562 3.08138 0.96369 -1.03666 1.06744 -1.05025 -3.05060 -3.12205 -0.02579 0.01915 3.11541 -3.09211 1.08589 -0.99323 -0.99940 -3.10458 1.09949 1.02110 -1.08408 3.11999 -3.12537 -0.02622 0.02752 3.12667 -3.11818 0.01552 0.00378 3.13748 3.13317 0.01034 0.01158 -3.11125 -0.05019 3.13546 3.13843 0.04089 3.10515 -0.02237 -0.02846 3.12720 -0.00829 3.13589 3.11426 -0.02475 -0.04279 -3.10327 3.08577 0.02529 -3.07649 -0.01032 0.06261 3.12879 -0.00001 0.00002 0.00001 0.00002 -0.00005 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00004 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00002 -0.00006 0.00009 0.00005 -0.00006 -0.00004 -0.00001 -0.00001 0.00002 -0.00012 0.00011 -0.00009 0.00002 0.00007 0.00003 -0.00010 -0.00006 0.00002 0.00002 0.00012 0.00002 0.00000 0.00002 -0.00002 0.00000 0.00005 -0.00006 -0.00007 0.00004 0.00003 0.00001 -0.00001 0.00000 0.00005 -0.00004 -0.00001 -0.00003 0.00003 -0.00001 0.00006 -0.00005 0.00000 -0.00001 0.00012 -0.00002 -0.00002 0.00000 -0.00007 -0.00004 0.00007 -0.00003 0.00003 -0.00007 0.00004 -0.00014 0.00005 0.00009 0.00002 0.00006 -0.00008 0.00006 0.00005 -0.00009 -0.00001 -0.00004 -0.00001 0.00003 0.00002 0.00001 0.00001 -0.00003 0.00001 0.00002 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00004 -0.00002 0.00005 0.00003 0.00002 0.00003 -0.00010 -0.00001 0.00003 -0.00028 -0.00021 0.00038 0.00038 0.00036 0.00030 0.00026 -0.00030 -0.00029 -0.00033 0.00123 0.00119 -0.00098 -0.00094 -0.00100 -0.00176 -0.00163 0.00066 0.00057 0.00064 0.00022 0.00027 0.00022 0.00000 0.00006 0.00001 -0.00009 -0.00009 -0.00015 0.00010 0.00009 0.00004 0.00087 0.00076 0.00077 0.00071 0.00060 0.00060 -0.00020 -0.00025 -0.00015 -0.00020 -0.00022 -0.00027 -0.00013 -0.00011 -0.00007 -0.00009 -0.00006 -0.00002 -0.00005 -0.00002 0.00002 -0.00010 -0.00006 -0.00010 -0.00005 -0.00002 -0.00005 -0.00006 -0.00003 -0.00006 0.00005 0.00001 0.00010 0.00006 -0.00001 -0.00006 -0.00005 -0.00011 0.00010 0.00014 0.00013 0.00017 0.00019 0.00023 -0.00002 -0.00002 -0.00006 -0.00006 -0.00087 -0.00079 -0.00094 -0.00086 -0.00102 -0.00094 0.00017 0.00022 0.00018 0.00031 0.00036 0.00033 0.00021 0.00026 0.00023 0.00007 0.00000 0.00012 0.00005 0.00001 -0.00004 -0.00001 0.00002 -0.00002 0.00000 0.00005 0.00000 0.00003 -0.00007 -0.00004 -0.00008 -0.00004 0.00011 0.00019 0.00003 0.00012 -0.00017 -0.00007 -0.00010 0.00001 0.00002 -0.00003 0.00009 0.00005 0.00003 0.00008 -0.00005 -0.00001 0.00005 0.00012 -0.00006 0.00001 0.00005 -0.00008 0.00001 -0.00012 -0.00007 0.00006 -0.00013 -0.00001 2.67963 2.79962 2.67770 2.79983 2.66443 2.76544 2.66182 2.79057 2.81547 2.80449 2.81358 2.91572 2.96936 2.09350 2.92793 2.08563 2.09137 2.68957 2.67754 2.88063 2.09685 2.09239 2.67771 2.87388 2.08889 2.09146 2.91942 2.11509 2.09295 2.65846 2.07266 2.91578 2.09483 2.09493 2.65932 2.07161 2.68198 2.67604 2.69371 2.08944 2.08669 2.08979 2.67358 2.07035 2.66690 2.06648 2.69957 2.66614 2.06902 2.08831 2.09180 2.08038 2.08026 2.08825 2.09156 2.09269 2.07913 2.09339 2.08065 2.08302 2.09366 1.99469 1.99727 2.05087 2.05087 1.94219 1.97054 2.00663 1.97847 1.93905 1.86476 1.94032 1.87931 1.85496 1.97115 1.90719 1.88373 1.92951 1.90578 1.86279 2.12595 2.08131 2.07584 1.93894 1.91189 1.92167 1.91017 1.92497 1.85427 2.10724 2.07942 2.09602 1.98094 1.88835 1.88854 1.91087 1.93233 1.85829 1.99096 1.96112 1.85948 1.89569 1.89007 1.86054 2.12562 2.10669 2.05087 1.98763 1.86868 1.92587 1.91315 1.91701 1.84552 2.12374 2.10325 2.05614 2.09183 2.12296 2.06821 2.06947 2.13198 2.08080 2.06936 2.13277 2.08024 1.93873 1.93800 1.93431 1.89067 1.88760 1.87225 2.11973 2.07226 2.09117 2.09986 2.07875 2.10442 2.16365 2.03235 2.08711 2.11859 2.11726 2.04733 2.16539 2.04255 2.07258 1.93715 1.92174 1.84120 1.91499 1.92995 1.91777 1.84052 1.93720 1.92120 1.93058 1.91755 1.91569 1.94153 1.83513 1.94680 1.91406 1.91156 1.91333 1.83080 1.93862 1.92725 1.93139 1.91539 1.91881 -2.05160 1.13680 -1.00595 1.11796 -3.09689 -2.05572 1.12963 -3.09697 -1.00565 1.11881 -0.05700 3.07089 -1.02730 -3.09795 1.11269 0.95934 -2.26195 3.08865 -1.10730 1.02621 -0.77910 1.42068 -2.84636 1.50770 -2.57571 -0.55956 1.10537 -3.02245 -1.00310 -1.16266 0.99270 3.01205 2.99963 -1.11611 0.91525 -1.02946 1.13799 -3.11383 0.25986 -2.89556 -1.93924 1.18852 2.31869 -0.83674 1.32010 -2.83868 -0.83190 -2.74231 -0.61790 1.38888 -0.70211 1.42230 -2.85411 -0.83775 1.27467 -2.97546 -2.98073 -0.86831 1.16475 1.25813 -2.91263 -0.87958 -0.02782 -3.13522 3.12756 0.02016 -3.13315 0.00879 -0.00499 3.13695 0.30194 -2.87417 -1.81150 1.29558 2.43773 -0.73837 -0.00454 3.12546 -3.11217 0.01783 1.89038 -1.23086 -0.22142 2.94052 -2.26499 0.89694 -0.99935 -3.11699 1.16580 3.08169 0.96406 -1.03633 1.06765 -1.04998 -3.05037 -3.12198 -0.02579 0.01927 3.11546 -3.09210 1.08585 -0.99324 -0.99938 -3.10461 1.09949 1.02115 -1.08408 3.12002 -3.12544 -0.02626 0.02745 3.12663 -3.11807 0.01571 0.00381 3.13760 3.13299 0.01028 0.01148 -3.11124 -0.05018 3.13543 3.13851 0.04094 3.10519 -0.02229 -0.02851 3.12720 -0.00824 3.13601 3.11420 -0.02474 -0.04274 -3.10335 3.08578 0.02516 -3.07656 -0.01026 0.06248 3.12878 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000011 0.006962 0.001060 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.322345e-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 R56 R57 R58 R59 R60 R61 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 9 10 11 11 11 12 12 12 13 13 14 14 14 15 15 16 16 17 19 19 19 20 20 21 21 22 23 23 25 25 25 26 26 26 27 27 27 28 28 28 17 25 18 26 22 27 24 28 6 7 12 8 11 29 9 30 31 10 13 10 32 33 15 16 34 35 14 36 37 17 38 19 39 40 18 41 20 21 18 42 43 44 22 45 23 46 24 24 47 48 49 50 51 52 53 54 55 56 57 58 59 1.418 1.4815 1.417 1.4816 1.41 1.4634 1.4086 1.4767 1.4898 1.484 1.4888 1.5429 1.5713 1.1078 1.5494 1.1037 1.1067 1.4233 1.4169 1.5244 1.1096 1.1072 1.417 1.5208 1.1054 1.1068 1.5449 1.1193 1.1075 1.4068 1.0968 1.543 1.1085 1.1086 1.4072 1.0962 1.4193 1.4161 1.4254 1.1057 1.1042 1.1059 1.4148 1.0956 1.4113 1.0935 1.4285 1.4108 1.0949 1.1051 1.1069 1.1009 1.1008 1.105 1.1068 1.1074 1.1002 1.1078 1.101 1.1023 1.1079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 17 18 22 24 6 6 7 5 5 5 8 8 11 5 5 5 9 9 30 6 6 10 7 7 7 10 10 32 8 8 9 6 6 6 16 16 34 5 5 5 14 14 36 8 8 17 12 12 12 19 19 39 10 10 18 11 11 20 1 1 13 2 2 15 14 14 14 42 42 43 16 16 22 16 16 23 3 3 20 21 21 24 4 4 22 1 1 1 48 48 49 2 2 2 51 51 52 3 3 3 54 54 55 4 4 4 57 57 58 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 25 26 27 28 7 12 12 8 11 29 11 29 29 9 30 31 30 31 31 10 13 13 10 32 33 32 33 33 9 15 15 16 34 35 34 35 35 14 36 37 36 37 37 17 38 38 19 39 40 39 40 40 18 41 41 20 21 21 13 18 18 15 17 17 42 43 44 43 44 44 22 45 45 23 46 46 20 24 24 24 47 47 22 23 23 48 49 50 49 50 50 51 52 53 52 53 53 54 55 56 55 56 56 57 58 59 58 59 59 114.2851 114.4402 117.5148 117.49 111.2794 112.9071 114.9778 113.3547 111.106 106.8448 111.1677 107.6774 106.2796 112.9388 109.2768 107.9297 110.5509 109.1906 106.7312 121.8074 119.2514 118.9366 111.092 109.5469 110.0984 109.4416 110.2962 106.2441 120.7367 119.1425 120.0917 113.5063 108.188 108.2108 109.4834 110.7108 106.4708 114.0794 112.3676 106.5389 108.6142 108.2863 106.5996 121.789 120.7033 117.5078 113.8829 107.0646 110.3474 109.6189 109.8339 105.7388 121.6809 120.5078 117.8081 119.8505 121.6393 118.5003 118.5736 122.1519 119.2211 118.5624 122.2018 119.189 111.0811 111.0324 110.829 108.3291 108.1517 107.2763 121.4537 118.7277 119.8171 120.3111 119.1078 120.5723 123.9761 116.4424 119.5769 121.3856 121.3066 117.3076 124.0643 117.0266 118.7554 110.9906 110.1097 105.4936 109.7192 110.5765 109.8801 105.4536 110.9952 110.076 110.6128 109.8667 109.7618 111.2406 105.1449 111.5441 109.6697 109.5255 109.6232 104.8954 111.0734 110.4213 110.6662 109.7448 109.9384 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 25 25 17 17 17 26 26 18 18 18 27 27 22 22 22 28 28 24 24 24 7 7 7 12 12 12 6 6 6 12 12 12 6 6 6 7 7 7 5 5 11 11 29 29 5 5 5 8 8 8 29 29 29 5 5 5 30 30 30 31 31 31 6 6 13 13 6 6 10 10 7 7 32 32 33 33 8 8 9 9 6 6 34 34 35 35 5 5 5 36 36 36 37 37 37 8 8 38 38 12 12 12 39 39 39 40 40 40 10 10 41 41 11 11 21 21 11 11 20 20 1 1 13 13 16 16 45 45 16 16 46 46 3 3 20 20 21 21 47 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 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 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 17 17 25 25 25 18 18 26 26 26 22 22 27 27 27 24 24 28 28 28 6 6 6 6 6 6 7 7 7 7 7 7 12 12 12 12 12 12 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 10 10 10 10 13 13 13 13 10 10 10 10 10 10 15 15 15 15 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 19 19 19 19 19 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 18 18 18 18 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 13 18 48 49 50 15 17 51 52 53 20 24 54 55 56 22 23 57 58 59 8 11 29 8 11 29 9 30 31 9 30 31 14 36 37 14 36 37 10 13 10 13 10 13 16 34 35 16 34 35 16 34 35 10 32 33 10 32 33 10 32 33 9 15 9 15 17 38 17 38 8 15 8 15 8 15 18 41 18 41 20 21 20 21 20 21 19 39 40 19 39 40 19 39 40 1 18 1 18 42 43 44 42 43 44 42 43 44 2 17 2 17 22 45 22 45 23 46 23 46 2 15 2 15 3 24 3 24 24 47 24 47 4 23 4 23 4 22 4 -117.532 65.1456 -57.6586 64.0323 -177.4598 -117.8014 64.7079 -177.4259 -57.6028 64.122 -3.3362 175.8806 -58.8041 -177.4456 63.8098 55.067 -129.5066 176.9288 -63.4763 58.761 -44.6518 81.3832 -163.0972 86.3844 -147.5806 -32.061 63.3385 -173.1682 -57.4649 -66.621 56.8723 172.5756 171.8163 -63.9921 52.3963 -59.024 65.1675 -178.444 14.9007 -165.8891 -111.1014 68.1088 132.8637 -47.926 75.6435 -162.6381 -47.6605 -157.1176 -35.3992 79.5784 -40.2254 81.493 -163.5294 -47.9942 73.037 -170.4756 -170.7805 -49.7493 66.7381 72.0888 -166.88 -50.3926 -1.5969 -179.6359 179.1905 1.1515 -179.5161 0.507 -0.2831 179.7401 17.2939 -164.6857 -103.7992 74.2212 139.6607 -42.3189 -0.2591 179.0764 -178.311 1.0246 108.3606 -70.4782 -12.6327 168.5285 -129.7161 51.4451 -57.2685 -178.603 66.7853 176.5501 55.2156 -59.3961 61.1597 -60.1748 -174.7865 -178.8803 -1.4778 1.0973 178.4997 -177.1649 62.2171 -56.9077 -57.2614 -177.8794 62.9959 58.5049 -62.1132 178.7621 -179.0704 -1.5025 1.5769 179.1448 -178.6586 0.8893 0.2165 179.7644 179.5173 0.5926 0.6633 -178.2614 -2.8759 179.6486 179.8185 2.343 177.9122 -1.2815 -1.6309 179.1754 -0.4749 179.6732 178.4339 -1.418 -2.4517 -177.8043 176.8015 1.4489 -176.2702 -0.5915 3.5875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 354.25039999999973 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0.01824 -0.00931 -0.12525 0.04885 0.13160 -0.05712 0.03673 0.01932 -0.14273 0.07717 -0.08432 -0.02791 0.01325 -0.02397 -0.07111 -0.02236 -0.18383 -0.24878 -0.15212 -0.10938 -0.00033 0.04243 -0.28957 0.00077 -0.18809 -0.34496 0.34224 0.13936 0.31452 0.13904 0.11679 0.39191 0.15818 -0.16999 -0.27179 0.08442 -0.13664 -0.51737 0.74777 0.22081 -0.03999 0.04735 0.07303 0.03441 0.05593 0.01963 -0.05817 -0.00886 -0.06088 -0.09096 -0.13054 0.03331 0.00610 0.04434 0.13627 0.06980 0.10384 0.37429 -0.03692 0.20825 -0.19345 0.01150 -0.00139 -0.10924 -0.03549 0.01047 0.00194 -0.01076 -0.08954 0.15543 0.00681 -0.00468 -0.00460 -0.00226 -0.00089 0.00547 -0.00782 0.01198 0.01096 0.00593 0.00027 -0.00030 -0.00002 0.00061 0.00044 0.00000 -0.00065 -0.00072 -0.00031 0.00273 -0.00259 0.00024 -0.00048 -0.00066 -0.00005 -0.00205 0.00022 0.00806 -0.00019 0.00000 0.00000 -0.00081 -0.00002 -0.00050 0.00003 0.00003 0.00012 -0.00074 0.00001 0.00000 0.00004 0.00440 -0.00001 0.00000 -0.00001 0.00004 -0.00004 -0.00002 0.00001 0.00023 0.00028 0.00007 0.00003 0.00024 -0.00002 0.00001 0.00249 -0.00003 -0.00442 -0.00001 -0.00027 0.00003 0.00054 -0.00065 0.00003 -0.00017 0.00002 0.00152 -0.00015 -0.00070 0.00361 -0.00137 -0.00281 -0.00336 0.00881 0.00487 -0.00025 -0.00305 0.01171 -0.01561 0.01207 -0.00359 0.02761 0.00776 -0.01076 -0.02966 0.03043 0.00241 -0.01170 0.03010 -0.00543 -0.00322 0.00432 -0.00172 0.08742 0.00191 -0.02388 -0.01746 0.00140 0.01250 -0.00716 -0.00867 0.01203 -0.00444 -0.01473 -0.01968 0.02053 0.02420 0.02529 0.05934 -0.00163 -0.00003 0.01400 0.01948 -0.03017 0.02002 0.00815 0.01601 0.04110 0.08679 -0.01514 0.03644 -0.00833 0.11165 0.00733 -0.04259 0.00667 -0.01307 -0.05486 0.00010 0.06526 -0.06635 -0.01056 -0.04207 -0.03522 -0.13400 -0.26278 -0.02171 0.01090 0.01188 0.03048 -0.06935 -0.00738 -0.16049 0.26344 0.17778 -0.01569 0.25751 0.11236 -0.27976 -0.07302 0.52622 -0.64765 -0.56578 -0.77237 -0.18503 0.08544 0.10721 0.28862 0.23401 0.14658 -0.03586 -0.13251 -0.19728 -0.01785 0.41396 0.17333 -0.10064 -0.06429 0.01602 -0.00088 -0.06801 0.01186 -0.31802 -1.33577 0.29543 -0.53340 -0.16528 0.04631 0.15540 -0.75172 0.45125 -0.15032 -0.21014 -0.10044 -0.01600 0.31283 0.08368 -0.01795 -0.04384 -0.14046 -0.16612 -0.14130 -0.01703 0.12510 0.08348 0.12486 0.16855 -0.01250 -0.11748 0.09590 0.03463 -0.13842 0.03253 -0.02126 0.05273 0.01376 0.00135 0.15282 0.00274 -0.06561 -0.12767 -0.04370 -0.11510 0.05774 0.04127 -0.04430 0.06828 0.05790 0.16152 0.01999 -0.11172 -0.20456 -0.01587 -0.02180 0.08052 -0.04800 -0.08872 -0.02802 0.16251 0.11286 0.03541 0.17092 -0.04269 -0.08489 0.08915 -0.05033 0.01032 -0.06848 -0.05501 -0.01553 0.03122 -0.12474 0.01376 -0.01470 0.06684 0.23215 0.12169 -0.03757 -0.09665 0.03596 0.02861 -0.00464 -0.27662 -0.23784 -0.00710 0.14404 0.07879 0.08322 0.00647 -0.03308 0.10617 -0.07833 0.09354 0.16160 0.03325 0.01829 0.03359 -0.23126 -0.48298 -0.12569 0.43712 0.00941 -0.40088 0.29331 0.23483 0.30182 -0.32222 0.04514 -0.50537 0.74740 -0.60992 0.13212 0.08497 -0.05551 0.04595 0.12465 0.12759 0.26579 0.46121 0.20028 0.12455 0.02134 -0.03765 0.49862 0.02105 0.28984 0.70565 -0.53541 -0.28609 -0.45138 -0.15861 -0.17471 -0.66090 -0.28760 0.33384 0.45739 -0.08227 0.18919 0.87250 -1.49634 -0.46661 0.06019 -0.14825 -0.21310 -0.09931 -0.09724 -0.08431 0.09880 0.14570 0.09339 0.09457 0.14549 -0.15721 -0.08006 0.46760 0.39655 -0.02486 0.17934 0.05146 -0.02649 0.13508 -0.27040 -0.03334 0.02210 -0.01994 -0.00538 -0.00269 -0.00782 -0.01579 -0.26450 0.44960 0.00049 -0.00131 0.01375 0.01239 0.00708 -0.04342 0.06841 -0.11172 -0.12647 -0.07446 -0.00311 0.00629 0.00110 -0.01097 0.00277 0.01085 0.00930 0.01266 0.00431 -0.00979 0.00805 -0.00690 0.00085 0.00228 -0.00147 -0.01308 0.00197 0.05697 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 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 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 54 H 1S 2S 55 H 1S 2S 56 H 1S 2S 57 H 1S 2S 58 H 1S 2S 59 H 1S 2S 1 2.3599 -2.3868 0.2455 3.3654 -168.9379 -143.0082 -169.7726 10.1940 -2.7054 0.5436 -8.3650 17.5647 -9.1997 10.1940 -2.7054 0.5436 85.3922 -120.3809 61.6533 -4.9925 -94.1460 -24.9939 1.7002 -9.8577 24.4922 6.0317 -12516.1413 -5114.1855 -805.5288 11.4120 -427.4257 -57.8572 -123.2022 -175.0502 -137.9554 -2733.2249 -2336.0427 -1046.4437 56.3544 -44.7303 0.2607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 354.25039999999973 AuxInfo=1/0/N:19,28,27,26,25,14,21,23,9,12,7,11,20,15,13,16,10,8,6,24,22,18,17,5,4,3,2,1/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3/rA:59OOOONCCC3CC3CCC3CC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s6;s5;s8;s12;s10;s11;s1s13;s2s15s17;s14;s16;s16;s3s20;s21;s4s22s23;s1;s2;s3;s4;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s14;s14;s15;s19;s19;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2423643 0.0885531 0.0681336 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= 325 325 325 325 325 MxSgAt= 59 MxSgA2= 59. 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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 59 59 59 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= 26565 NPrTT= 134067 LenC2= 21322 LenP2D= 63707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 3.14D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 322 322 323 323 324 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1248.50328002419 -1248.63239094627 -0.129110922084 -1248.87463174867 -0.242240802403 -1248.34760531749 0.527026431185 -1248.89559867692 -0.547993359429 -1248.95378014308 -0.058181466165 -1248.95406987906 -0.000289735975 -1248.95409709720 -0.000027218147 -1248.95410205842 -0.000004961211 -1248.95445397416 -0.000351915739 -1248.95447345924 -0.000019485087 -1248.95447286834 0.000000590907 -1248.95447357337 -0.000000705036 -1248.95447358499 -0.000000011614 -1248.95447358580 -0.000000000817 -1248.95447358589 -0.000000000087 -1248.95447358584 0.000000000054 -1248.95447359 17 1.243998763997e+03 -8.237284760117e+03 3.082027590778e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 939524096 MDV= 939284379 LenX= 939284379 LenY= 939166974 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. 9.28450377e-01 -9.39030757e-01 9.65880242e-02 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001323760 -0.002184711 -0.010798135 0.005023886 -0.005688271 0.008322567 0.001345996 -0.010570266 0.000482544 -0.004327151 0.002259697 -0.001529494 0.005576908 -0.000081550 -0.014988821 -0.002983219 0.004389890 0.001315166 -0.009571583 0.001932467 0.006961992 -0.006312423 0.004243372 -0.003771796 0.001941948 0.011623630 0.002715488 0.003070293 0.003608145 0.003226635 0.000966169 -0.005386750 0.008044349 -0.002690531 0.001175285 0.004118398 0.002127997 0.002391553 0.000723454 0.005349028 0.003602734 -0.002984775 -0.004853489 -0.002688712 -0.000606420 0.007156561 -0.004940418 0.006722890 -0.007477936 0.005698965 -0.004460708 -0.002584443 0.005988488 0.008174225 -0.005514019 -0.003321430 0.005508627 0.002595562 0.003084095 0.000758714 0.001042537 0.014872377 0.000898707 -0.009892115 0.007222809 -0.003823609 0.004641862 0.001826083 0.000780530 0.004787164 0.014042576 0.001401559 0.003406615 -0.006185126 -0.008458590 0.008513731 -0.005611045 0.003676468 -0.012269398 -0.001784234 -0.004175454 -0.015912390 0.003131796 -0.005667400 0.003173613 0.002397874 0.011613477 0.000152607 -0.004602585 -0.000210900 0.002795757 0.002246557 -0.003002134 -0.000936090 0.000271998 0.000309826 -0.000616655 -0.000001143 -0.000666402 -0.002202495 -0.000012884 -0.002519357 0.002914688 0.000934460 -0.003979582 0.003217546 0.000109652 -0.000257762 0.000069317 0.001273892 0.004377053 -0.001555188 -0.002224665 -0.002390864 0.000382445 0.001129994 -0.000940131 0.000779824 -0.000620991 -0.000643929 0.003415780 0.001316744 0.001772796 -0.003867883 0.006591623 0.001260051 0.002237776 0.007270686 -0.001845980 -0.001139847 -0.001847232 -0.007318556 0.003596746 -0.004523501 0.001666833 -0.000104980 -0.010065281 0.002679326 -0.003312953 0.001037322 -0.001114344 0.004470204 -0.001766138 0.004907093 -0.004225659 -0.004655268 0.007019732 0.002685288 -0.008615551 0.003876365 0.006460094 -0.001970770 -0.006996822 -0.000261367 -0.002417156 -0.005382986 0.003129934 0.005229654 -0.006962744 0.008348260 -0.003335841 -0.002744175 0.004233901 -0.007441206 0.001556265 0.004847237 -0.003194733 0.007380739 -0.006359041 -0.004980640 -0.002037316 -0.002957316 -0.005091977 -0.002426480 -0.003852865 -0.005094339 0.000453797 0.015912390 0.005062187 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1248.97996220990 -1248.97997854947 -0.000016339572 -1248.97997847524 0.000000074228 -1248.97997860771 -0.000000132470 -1248.97997861783 -0.000000010121 -1248.97997861962 -0.000000001785 -1248.97997861973 -0.000000000112 -1248.97997861978 -0.000000000048 -1248.97997862 8 1.242742437322e+03 -8.160220203410e+03 3.044251714069e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 373664 IEndB= 373664 NGot= 939524096 MDV= 939284379 LenX= 939284379 LenY= 939166974 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V -18.790243 -18.778913 -18.778536 -18.765568 -13.983638 -9.956481 -9.956130 -9.955856 -9.950547 -9.946269 -9.939258 -9.938513 -9.930520 -9.924964 -9.917163 -9.912574 -9.912433 -9.908542 -9.902001 -9.901795 -9.901048 -9.897984 -9.897309 -9.893654 -9.890742 -9.890596 -9.883884 -9.873574 -0.966456 -0.960298 -0.940640 -0.935658 -0.842453 -0.775144 -0.766464 -0.715923 -0.709728 -0.688001 -0.682344 -0.673199 -0.666656 -0.642241 -0.632876 -0.627849 -0.616582 -0.605665 -0.586740 -0.566285 -0.552074 -0.543599 -0.536711 -0.516778 -0.509589 -0.480348 -0.467513 -0.464658 -0.454647 -0.443341 -0.438159 -0.430143 -0.423873 -0.413394 -0.411784 -0.406995 -0.401009 -0.396013 -0.390639 -0.389616 -0.387511 -0.385735 -0.383489 -0.377898 -0.376720 -0.375497 -0.370317 -0.367496 -0.359998 -0.350978 -0.341679 -0.338613 -0.332494 -0.327722 -0.322803 -0.318507 -0.313193 -0.306452 -0.300037 -0.298321 -0.294342 -0.292030 -0.285635 -0.282700 -0.278351 -0.276581 -0.269739 -0.260523 -0.244284 -0.226415 -0.223290 -0.204918 -0.200220 -0.193827 -0.172771 -0.157326 -0.038399 -0.030315 -0.021699 -0.015676 0.033500 0.034064 0.057724 0.067183 0.073007 0.078348 0.084427 0.089063 0.092275 0.096380 0.102643 0.107657 0.108433 0.113979 0.117617 0.124181 0.126320 0.130022 0.135228 0.137387 0.142437 0.146657 0.150559 0.153333 0.157139 0.161267 0.163072 0.164428 0.165959 0.167411 0.169231 0.171187 0.174640 0.179088 0.180057 0.181775 0.182454 0.188261 0.190034 0.191962 0.194062 0.203697 0.207207 0.209323 0.215959 0.217684 0.220807 0.223018 0.226739 0.230445 0.233098 0.240898 0.248710 0.250532 0.252105 0.256593 0.259133 0.266867 0.270751 0.272197 0.282116 0.285090 0.291224 0.293397 0.299992 0.300869 0.302426 0.306591 0.312275 0.316202 0.318343 0.322432 0.327106 0.327727 0.336317 0.344029 0.345548 0.349641 0.356134 0.360922 0.364597 0.373651 0.376678 0.382083 0.386953 0.390623 0.397968 0.402305 0.405848 0.408450 0.415921 0.417548 0.428558 0.431452 0.432927 0.436751 0.440781 0.444830 0.451401 0.458680 0.464580 0.470691 0.477155 0.481666 0.483827 0.490067 0.501555 0.510300 0.512388 0.520288 0.529994 0.553670 0.558266 0.563636 0.571847 0.577770 0.593208 0.601371 0.608709 0.610557 0.621081 0.626899 0.631835 0.647612 0.658567 0.675301 0.681870 0.698816 0.727916 0.732379 0.734223 0.757200 0.778952 0.785620 0.794028 0.806652 0.820949 0.833204 0.839944 0.850082 0.862572 0.868614 0.877636 0.885048 0.887689 0.897683 0.914633 0.924434 0.926482 0.927755 0.944803 0.950134 0.958542 0.962900 0.970576 0.976089 0.985199 1.000573 1.009275 1.024747 1.026549 1.038163 1.042752 1.053297 1.060645 1.065053 1.071044 1.083070 1.088620 1.090145 1.093071 1.108998 1.113839 1.120985 1.123927 1.131298 1.137171 1.139489 1.147041 1.149378 1.160271 1.174985 1.178361 1.186615 1.192342 1.203465 1.209424 1.210008 1.233875 1.238962 1.253605 1.299632 1.324118 1.347354 1.365212 1.390214 1.418302 1.437228 1.442135 1.491519 1.536361 1.594163 1.728869 1.757107 1.767243 1.799925 22.294688 22.353527 22.515690 22.516072 22.518367 22.534678 22.536232 22.548184 22.562808 22.587536 22.608457 22.610851 22.632538 22.666144 22.667069 22.681225 22.700993 22.710884 22.725349 22.734344 22.746819 22.808537 22.820684 31.565295 41.554829 41.563271 41.568753 41.573631 29.116556 29.117604 29.117587 29.117410 22.048909 15.955961 15.955568 15.955235 15.958362 15.956173 15.958519 15.958544 15.957789 15.958627 15.957633 15.958572 15.954535 15.953627 15.952894 15.955158 15.953021 15.956198 15.953411 15.955399 15.954272 15.958357 15.954076 15.957746 2.503548 2.435134 2.618009 2.574648 1.647522 1.580792 1.549761 1.474712 1.507734 1.595253 1.636065 1.665267 1.614511 1.547611 1.630122 1.613865 1.608753 1.534902 1.645093 1.554847 1.500593 1.468493 1.490851 1.534292 1.523494 1.510391 1.467091 1.561629 1.223996 1.486261 1.506617 1.345498 1.320159 1.266591 1.165237 1.339623 1.145009 1.165483 1.254717 1.178833 1.214385 1.191077 1.298396 1.269569 1.167940 1.232633 1.235623 1.233660 1.231692 1.243686 1.185593 1.311022 1.239261 1.282197 1.292978 1.432675 1.334560 1.258555 1.611973 1.516881 1.401246 1.639985 1.751630 1.217338 1.356128 1.784538 1.918726 1.594674 1.955110 1.909069 1.753707 1.895325 1.595144 1.690198 1.822279 1.801016 1.438315 1.648989 1.515097 1.647987 1.950247 1.922190 1.923385 1.818761 1.149693 1.152496 1.496821 1.147801 1.404748 1.192572 1.558371 1.481901 1.291162 1.297255 1.436397 1.283020 1.378436 1.202289 1.148483 1.315117 1.363354 1.210935 1.238466 1.426723 1.277047 1.197804 1.191672 1.414962 1.179259 1.433306 1.258601 1.592544 1.343115 1.540813 1.213643 1.294757 1.321924 1.285428 1.255138 1.327877 1.172653 1.335948 1.834637 1.571936 1.533068 1.969596 1.308607 1.419534 1.757757 1.404228 1.424732 1.464927 1.452922 1.414937 1.446760 1.517786 1.503203 1.447011 1.386823 1.505122 1.442011 1.644112 1.884334 1.693714 1.635090 1.528039 1.684995 1.587658 1.799000 1.845495 1.574105 1.752855 1.797319 1.911979 1.657853 1.658024 1.489898 1.432393 2.102948 2.290439 2.103965 1.701808 1.666003 1.786271 1.858806 1.985498 2.179968 2.343558 2.377994 1.963411 2.220004 1.979927 1.832178 2.142259 2.118120 1.790227 2.189594 2.125491 2.172154 1.990245 2.208402 1.890765 1.828205 2.038891 1.875765 1.863020 1.956558 1.719115 2.055011 1.749197 1.974086 1.808867 1.861236 2.055772 1.965667 2.172041 2.195174 2.651799 2.177620 2.852869 2.375946 2.482039 2.385263 2.351076 2.137419 2.344648 2.169969 2.176962 2.538981 2.450319 2.261475 2.562317 2.562365 2.485301 2.585581 2.355133 2.325325 2.648722 2.751819 2.682242 2.636267 2.551059 2.895282 2.867616 2.868338 2.769508 2.846342 2.723683 2.775194 2.888531 2.788662 2.798322 2.914421 2.773109 2.795555 2.784839 2.664703 2.800160 2.959542 2.868949 2.801958 2.649977 2.793884 2.869955 2.742259 2.634760 2.699822 2.812244 2.834735 2.678579 2.824422 2.785212 2.725495 2.774374 2.762498 2.718891 2.661673 2.692283 2.835421 2.736642 2.785758 2.714807 2.744901 2.806528 2.802399 2.808030 2.831869 2.832182 2.961774 2.907083 2.780054 2.845188 2.721337 2.806193 2.826753 2.903879 2.980671 2.856866 3.007860 3.072585 3.250932 3.831948 5.410063 5.409389 5.376375 5.404094 57.408939 57.405536 57.391184 57.390799 57.410006 57.394355 57.392295 57.413409 57.411475 57.404614 57.406259 57.408186 57.402893 57.377816 57.401310 57.392625 57.399532 57.390141 57.397792 57.396159 57.398893 57.384166 57.388864 80.071131 105.842630 105.841696 105.840039 105.841492 1.242742437322D+03 PT32167.300S 2018-03-25T20:05:15.000+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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 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 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 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S|54 H 1S|2S|55 H 1S|2S|56 H 1S|2S|57 H 1S|2S|58 H 1S|2S|59 H 1S|2S 1.13228 0.85944 0.93810 0.91040 1.33673 0.98145 1.13084 0.45130 0.16914 0.38400 1.13228 0.85944 0.93860 0.90685 1.03803 1.31936 1.09243 0.23605 0.44808 0.31735 1.13227 0.85940 0.93938 0.89996 1.18821 0.96188 1.30554 0.38545 0.15181 0.47673 1.13228 0.85939 0.94334 0.89208 1.04507 1.11702 1.28845 0.24070 0.28443 0.45191 1.15945 0.83080 0.83074 0.78381 1.18650 0.89484 0.91480 0.39809 0.06554 0.05178 1.17436 0.81386 0.72467 0.67524 0.88492 0.79454 0.91172 0.06199 0.00079 0.17011 1.17431 0.81414 0.72662 0.65502 0.84794 0.93574 0.84931 0.09549 0.23903 0.12963 1.17432 0.81373 0.74924 0.42099 0.90890 0.89163 0.81195 -0.18957 -0.04960 0.11526 1.17420 0.81416 0.72031 0.65063 0.89091 0.88986 0.91577 0.12671 0.16410 0.22714 1.17432 0.81381 0.75027 0.41066 0.91879 0.88146 0.81030 -0.21450 -0.01526 0.13250 1.17424 0.81397 0.71998 0.72440 0.87772 0.91927 0.88651 0.10808 0.25235 0.17154 1.17435 0.81416 0.73274 0.62247 0.92648 0.86752 0.82844 0.17047 0.07689 0.11231 1.17430 0.81390 0.74580 0.56835 0.91759 0.90711 0.82427 0.21577 0.16706 0.24664 1.17430 0.81422 0.72647 0.60823 0.86587 0.87619 0.91697 0.07003 0.13326 0.19628 1.17431 0.81391 0.74633 0.57263 0.93574 0.88747 0.82314 0.14361 0.19105 0.24379 1.17433 0.81388 0.75248 0.38434 0.89596 0.91682 0.79504 -0.11796 -0.33168 0.15642 1.17435 0.81386 0.76274 0.33208 0.94593 0.79119 0.83283 -0.01623 0.02854 0.14731 1.17435 0.81386 0.76450 0.33196 0.78253 0.90866 0.87780 -0.00555 0.02144 0.14720 1.17422 0.81432 0.72565 0.68065 0.86922 0.92740 0.92309 0.12631 0.21310 0.23185 1.17426 0.81394 0.74197 0.55728 0.89826 0.93747 0.82733 0.19436 0.20974 0.28739 1.17431 0.81389 0.74887 0.54284 0.90453 0.94762 0.78969 0.04489 0.15683 0.21479 1.17435 0.81392 0.76786 0.28421 0.92760 0.77802 0.86669 0.02442 -0.09038 0.20210 1.17432 0.81401 0.74861 0.54177 0.92608 0.91615 0.79960 0.07653 0.11533 0.23687 1.17435 0.81392 0.76932 0.31873 0.77653 0.95920 0.83374 0.00929 0.00619 0.18572 1.17434 0.81426 0.74875 0.68774 0.95620 0.80383 0.88883 0.19172 0.11429 0.15950 1.17433 0.81427 0.74853 0.68993 0.90888 0.96850 0.77271 0.16273 0.20474 0.09703 1.17433 0.81426 0.75105 0.67935 0.90778 0.77729 0.96459 0.16861 0.11603 0.18345 1.17434 0.81419 0.75396 0.66999 0.90620 0.76682 0.97169 0.16647 0.07964 0.20120 0.50834 0.26215 0.51455 0.27135 0.51435 0.26082 0.51187 0.26021 0.51073 0.26216 0.51623 0.25434 0.50993 0.26342 0.51843 0.28027 0.51355 0.28855 0.51487 0.21339 0.51432 0.28908 0.51544 0.28814 0.51509 0.22114 0.51653 0.27004 0.51479 0.24963 0.51524 0.27444 0.52013 0.23251 0.51337 0.24226 0.51455 0.23129 0.51429 0.23224 0.51870 0.26001 0.51712 0.25480 0.51720 0.25621 0.51302 0.22896 0.51841 0.25806 0.51722 0.25788 0.51522 0.24601 0.51714 0.25738 0.51893 0.26401 0.51606 0.25500 0.51616 0.25538 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.293676 -0.288475 -0.300637 -0.254671 -0.116347 -0.212211 -0.467227 0.353150 -0.573796 0.337645 -0.648058 -0.325841 -0.580794 -0.381804 -0.531983 0.560370 0.187406 0.183244 -0.685795 -0.641989 -0.338275 0.251223 -0.349275 0.153018 -0.539452 -0.541648 -0.536734 -0.504498 0.229511 0.214096 0.224831 0.227922 0.227105 0.229439 0.226651 0.201299 0.197901 0.271744 0.196601 0.196420 0.263769 0.213424 0.235583 0.210327 0.247367 0.244375 0.254162 0.253467 0.221286 0.228081 0.226595 0.258015 0.223532 0.224901 0.238763 0.225488 0.217064 0.228947 0.228465 0.00000 -9.95648 -9.95613 -9.95586 -9.95055 -9.94627 -9.93926 -9.93851 -9.93052 -9.92496 -9.91716 -9.91257 -9.91243 -9.90854 -9.90200 -9.90179 -9.90105 -9.89798 -9.89731 -9.89365 -9.89074 -9.89060 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0.17464 0.17909 0.18006 0.18178 0.18245 0.18826 0.19003 0.19196 0.19406 0.20370 0.20721 0.20932 0.21596 0.21768 0.22081 0.22302 0.22674 0.23044 0.23310 0.24090 0.24871 0.25053 0.25211 0.25659 0.25913 0.26687 0.27075 0.27220 0.28212 0.28509 0.29122 0.29340 0.29999 0.30087 0.30243 0.30659 0.31227 0.31620 0.31834 0.32243 0.32711 0.32773 0.33632 0.34403 0.34555 0.34964 0.35613 0.36092 0.36460 0.37365 0.37668 0.38208 0.38695 0.39062 0.39797 0.40230 0.40585 0.40845 0.41592 0.41755 0.42856 0.43145 0.43293 0.43675 0.44078 0.44483 0.45140 0.45868 0.46458 0.47069 0.47716 0.48167 0.48383 0.49007 0.50156 0.51030 0.51239 0.52029 0.52999 0.55367 0.55827 0.56364 0.57185 0.57777 0.59321 0.60137 0.60871 0.61056 0.62108 0.62690 0.63183 0.64761 0.65857 0.67530 0.68187 0.69882 0.72792 0.73238 0.73422 0.75720 0.77895 0.78562 0.79403 0.80665 0.82095 0.83320 0.83994 0.85008 0.86257 0.86861 0.87764 0.88505 0.88769 0.89768 0.91463 0.92443 0.92648 0.92776 0.94480 0.95013 0.95854 0.96290 0.97058 0.97609 0.98520 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117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V -18.79024 -18.77891 -18.77854 -18.76557 -13.98364 -9.95648 -9.95613 -9.95586 -9.95055 -9.94627 -9.93926 -9.93851 -9.93052 -9.92496 -9.91716 -9.91257 -9.91243 -9.90854 -9.90200 -9.90179 -9.90105 -9.89798 -9.89731 -9.89365 -9.89074 -9.89060 -9.88388 -9.87357 -0.96646 -0.96030 -0.94064 -0.93566 -0.84245 -0.77514 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0.51696 0.25975 0.51195 0.25804 0.51124 0.26490 0.51641 0.25308 0.51283 0.25881 0.51492 0.29105 0.51557 0.27483 0.51259 0.22978 0.51307 0.28252 0.51566 0.28555 0.51192 0.23136 0.51143 0.28168 0.51111 0.26597 0.50987 0.27628 0.51639 0.24387 0.51303 0.23283 0.51218 0.23926 0.50956 0.23628 0.51285 0.26741 0.51424 0.25795 0.51423 0.25767 0.50958 0.23687 0.51278 0.26599 0.51154 0.26340 0.51325 0.24462 0.51210 0.26907 0.51463 0.25905 0.50935 0.23480 0.51288 0.27903 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.303211 -0.301433 -0.287491 -0.288035 -0.104851 -0.184751 -0.482562 0.351058 -0.571036 0.360205 -0.665760 -0.332472 -0.574727 -0.404881 -0.549047 0.572390 0.191383 0.192851 -0.665397 -0.614823 -0.367266 0.244742 -0.340381 0.168325 -0.531290 -0.530806 -0.535037 -0.522339 0.226303 0.226191 0.223293 0.230011 0.223859 0.230513 0.228359 0.194024 0.209597 0.257636 0.204404 0.198791 0.256717 0.206889 0.222920 0.213846 0.239733 0.254133 0.248561 0.254161 0.219733 0.227811 0.228099 0.253546 0.221228 0.225065 0.242131 0.218831 0.226316 0.255846 0.208096 0.00000 9.58883326e-01 -6.68254613e-01 2.31443373e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4372 -1.6985 0.5883 3.0284 -167.9455 -143.7053 -170.6266 7.5129 -8.6552 1.5046 -7.1863 17.0538 -9.8675 7.5129 -8.6552 1.5046 69.5795 -105.1430 59.6920 -0.6614 -89.9963 16.7130 11.8337 -8.3161 17.7085 -8.6974 -13116.4410 -4905.4887 -772.8423 -10.6756 -825.8936 -27.3819 -91.6575 -266.0172 -130.9198 -2907.3156 -2593.5156 -991.4300 2.5841 11.9956 0.1790 0 -1248.9799786 6.223E-9 1.36E-5 -5.3428712,12.6791015,-7.3362303,5.5856763,-6.434926,1.1186559 C01 [X(C23H31N1O4)] 0.9588833 -0.6682546 0.2314434 @ -0.000019671 0.000027132 -0.000000554 0.000000368 -0.000008044 0.000016172 -0.000006307 0.000031393 -0.000002253 0.000002486 -0.000025639 0.000005693 -0.000034863 0.000005938 0.000032419 0.000011983 -0.000053913 -0.000004018 0.000021345 0.000013518 0.000011491 0.000003681 0.000000395 -0.000003336 -0.000014627 -0.000010265 0.000004137 0.000004241 0.000007459 0.000003316 0.000003399 0.000013782 -0.000003354 0.000005939 0.000040819 -0.000043227 -0.000019146 0.000012003 -0.000001552 -0.000000534 -0.000015992 0.000008061 -0.000006170 -0.000002323 -0.000003235 -0.000004189 0.000016809 -0.000010140 0.000019978 -0.000023801 -0.000006585 -0.000003296 0.000016549 0.000004450 0.000029131 -0.000009472 -0.000000921 -0.000006040 -0.000015816 -0.000021963 -0.000001379 -0.000005016 0.000016437 0.000009411 -0.000049127 -0.000003033 0.000009102 -0.000016386 0.000007734 -0.000031834 0.000060596 -0.000009177 0.000019721 -0.000019884 0.000012485 0.000013630 0.000001243 -0.000009204 -0.000001804 0.000010213 0.000023587 0.000009952 0.000026030 0.000027824 0.000004537 0.000003744 -0.000002577 -0.000003084 -0.000000723 -0.000001738 -0.000004149 0.000000311 0.000003237 -0.000000823 0.000010517 0.000002355 0.000007220 -0.000002133 -0.000003052 -0.000004365 0.000000683 0.000006149 0.000009698 0.000005469 -0.000003925 -0.000007072 -0.000002232 0.000009154 -0.000002470 -0.000004789 -0.000006182 0.000003538 -0.000003263 0.000003649 -0.000007655 0.000000129 -0.000000558 0.000004979 -0.000002397 -0.000000362 0.000000014 0.000002306 0.000000684 -0.000002882 0.000004564 0.000003811 -0.000012496 0.000002258 -0.000003479 -0.000006653 -0.000002610 -0.000001774 0.000001195 -0.000013416 -0.000002800 0.000005511 -0.000005862 0.000000207 -0.000001661 -0.000000015 -0.000006854 -0.000003866 -0.000000088 0.000002130 -0.000000820 0.000002071 0.000000269 -0.000001983 0.000003483 0.000000002 -0.000001505 0.000003631 0.000001555 -0.000001064 0.000001765 -0.000001281 -0.000002583 0.000000422 -0.000001867 0.000002165 -0.000000633 -0.000004822 -0.000001670 0.000003548 -0.000001517 0.000006284 0.000007406 0.000002587 0.000005978 -0.000020388 -0.000010195 0.000002842 -0.000025264 -0.000023636 -0.000001665 0.000003306 -0.000010422 354.25039999999973 AuxInfo=1/0/N:19,28,27,26,25,14,21,23,9,12,7,11,20,15,13,16,10,8,6,24,22,18,17,5,4,3,2,1/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3/rA:59OOOONCCC3CC3CCC3CC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s6;s5;s8;s12;s10;s11;s1s13;s2s15s17;s14;s16;s16;s3s20;s21;s4s22s23;s1;s2;s3;s4;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s14;s14;s15;s19;s19;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2019 CBGUSER 000278172 EM64L-G09RevD.01 25-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 171 C1[X(C23H31NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 354.25039999999973 0 1 AuxInfo=1/0/N:19,28,27,26,25,14,21,23,9,12,7,11,20,15,13,16,10,8,6,24,22,18,17,5,4,3,2,1/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3/rA:59OOOONCCC3CC3CCC3CC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s6;s5;s8;s12;s10;s11;s1s13;s2s15s17;s14;s16;s16;s3s20;s21;s4s22s23;s1;s2;s3;s4;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s14;s14;s15;s19;s19;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1914.inp" -scrdir="/scratch/" chk=000278172-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000278172 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 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 2 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 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 (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| 0.000181 0.000046 0.083131 0.022543 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.954749e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2624.2460121789 342 796 342 104 104 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 59 59 59 1.00e+00 60 F C23H31NO4 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 0 354.25039999999973 AuxInfo=1/0/N:19,28,27,26,25,14,21,23,9,12,7,11,20,15,13,16,10,8,6,24,22,18,17,5,4,3,2,1/CRV:7.3,8.3,13.3,14.3,15.3,16.3,17.3,18.3,20.3,21.3,22.3,23.3/rA:59OOOONCCC3CC3CCC3CC3C3C3C3CC3C3C3C3C3CCCCHHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s6;s7;s8s9;s6;s5;s8;s12;s10;s11;s1s13;s2s15s17;s14;s16;s16;s3s20;s21;s4s22s23;s1;s2;s3;s4;s6;s7;s7;s9;s9;s11;s11;s12;s12;s13;s14;s14;s15;s19;s19;s19;s20;s21;s23;s25;s25;s25;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2423643 0.0885531 0.0681336 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= 26565 NPrTT= 134067 LenC2= 21322 LenP2D= 63707. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 342 RedAO= T EigKep= 3.14D-04 NBF= 342 NBsUse= 342 1.00D-06 EigRej= -1.00D+00 NBFU= 342 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= 321 321 322 322 323 MxSgAt= 59 MxSgA2= 59. 1 Closed 1 0 1 -1248.55546587048 -1248.67312256641 -0.117656695933 -1248.90561584960 -0.232493283184 -1248.93935280972 -0.033736960125 -1248.97793460318 -0.038581793460 -1248.97976487365 -0.001830270470 -1248.97986544602 -0.000100572371 -1248.97989597295 -0.000030526930 -1248.97990308736 -0.000007114408 -1248.97991755472 -0.000014467356 -1248.97991248522 0.000005069497 -1248.97991877226 -0.000006287034 -1248.97991891012 -0.000000137868 -1248.97991891158 -0.000000001456 -1248.97991891174 -0.000000000164 -1248.97991891183 -0.000000000082 -1248.97991891 16 1.242742819550e+03 -8.160221100543e+03 3.044252349903e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 374236 IEndB= 374236 NGot= 939524096 MDV= 939283807 LenX= 939283807 LenY= 939166402 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= 59. Will process 60 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111111111 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= 939523160 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= 670000000 NMat= 180 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= 180 NMatS0= 180 NMatT0= 0 NMatD0= 180 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 177 vectors produced by pass 0 Test12= 2.48D-14 1.00D-09 XBig12= 5.48D+02 7.69D+00. AX will form 177 AO Fock derivatives at one time. 177 vectors produced by pass 1 Test12= 2.48D-14 1.00D-09 XBig12= 1.60D+02 1.81D+00. 177 vectors produced by pass 2 Test12= 2.48D-14 1.00D-09 XBig12= 5.50D-01 5.48D-02. 177 vectors produced by pass 3 Test12= 2.48D-14 1.00D-09 XBig12= 2.57D-04 8.96D-04. 95 vectors produced by pass 4 Test12= 2.48D-14 1.00D-09 XBig12= 2.11D-08 7.22D-06. 6 vectors produced by pass 5 Test12= 2.48D-14 1.00D-09 XBig12= 1.62D-12 1.13D-07. 2 vectors produced by pass 6 Test12= 2.48D-14 1.00D-09 XBig12= 2.08D-15 2.70D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 811 with 180 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 364.322 8.964 304.259 8.891 -16.132 172.504 569.259 5.859 537.290 41.843 -57.827 307.375 (Enter /mnt/data/applications/G09/g09/l716.exe) PT12670.800S 2018-03-25T20:58:23.000+02:00 -18.79023 -18.77891 -18.77853 -18.76556 -13.98362 -9.95646 -9.95613 -9.95585 -9.95054 -9.94625 -9.93926 -9.93851 -9.93052 -9.92497 -9.91716 -9.91258 -9.91243 -9.90854 -9.90200 -9.90177 -9.90105 -9.89798 -9.89730 -9.89365 -9.89073 -9.89060 -9.88386 -9.87358 -0.96645 -0.96029 -0.94064 -0.93565 -0.84245 -0.77514 -0.76646 -0.71592 -0.70973 -0.68800 -0.68234 -0.67319 -0.66665 -0.64224 -0.63287 -0.62785 -0.61658 -0.60566 -0.58674 -0.56628 -0.55207 -0.54360 -0.53670 -0.51678 -0.50959 -0.48035 -0.46751 -0.46466 -0.45465 -0.44334 -0.43816 -0.43014 -0.42387 -0.41339 -0.41178 -0.40699 -0.40101 -0.39602 -0.39064 -0.38961 -0.38751 -0.38573 -0.38349 -0.37790 -0.37672 -0.37550 -0.37032 -0.36749 -0.35999 -0.35098 -0.34168 -0.33861 -0.33249 -0.32772 -0.32280 -0.31850 -0.31319 -0.30645 -0.30003 -0.29832 -0.29434 -0.29203 -0.28563 -0.28270 -0.27835 -0.27658 -0.26973 -0.26051 -0.24428 -0.22641 -0.22328 -0.20491 -0.20022 -0.19382 -0.17276 -0.15732 -0.03840 -0.03031 -0.02168 -0.01567 0.03350 0.03408 0.05773 0.06719 0.07301 0.07836 0.08442 0.08907 0.09228 0.09637 0.10265 0.10766 0.10843 0.11399 0.11763 0.12418 0.12633 0.13002 0.13524 0.13739 0.14244 0.14666 0.15056 0.15334 0.15714 0.16127 0.16308 0.16444 0.16596 0.16741 0.16924 0.17119 0.17465 0.17909 0.18006 0.18178 0.18246 0.18827 0.19005 0.19197 0.19406 0.20370 0.20722 0.20932 0.21596 0.21769 0.22082 0.22303 0.22675 0.23045 0.23311 0.24090 0.24871 0.25054 0.25211 0.25660 0.25914 0.26688 0.27077 0.27221 0.28214 0.28511 0.29123 0.29340 0.30001 0.30090 0.30242 0.30662 0.31228 0.31621 0.31837 0.32246 0.32711 0.32775 0.33632 0.34407 0.34554 0.34965 0.35615 0.36093 0.36462 0.37364 0.37667 0.38209 0.38697 0.39063 0.39796 0.40235 0.40585 0.40846 0.41596 0.41756 0.42857 0.43146 0.43294 0.43677 0.44079 0.44484 0.45140 0.45868 0.46460 0.47072 0.47718 0.48170 0.48384 0.49008 0.50158 0.51030 0.51243 0.52029 0.53001 0.55368 0.55829 0.56364 0.57189 0.57778 0.59322 0.60138 0.60872 0.61056 0.62109 0.62690 0.63184 0.64763 0.65856 0.67530 0.68186 0.69881 0.72793 0.73238 0.73424 0.75721 0.77896 0.78565 0.79404 0.80663 0.82096 0.83321 0.83995 0.85009 0.86259 0.86864 0.87764 0.88505 0.88771 0.89769 0.91463 0.92445 0.92651 0.92776 0.94481 0.95015 0.95854 0.96290 0.97060 0.97610 0.98522 1.00058 1.00928 1.02476 1.02655 1.03816 1.04276 1.05330 1.06065 1.06506 1.07105 1.08307 1.08862 1.09015 1.09308 1.10900 1.11385 1.12099 1.12392 1.13130 1.13718 1.13949 1.14707 1.14938 1.16029 1.17499 1.17838 1.18662 1.19235 1.20348 1.20945 1.21001 1.23392 1.23899 1.25361 1.29965 1.32412 1.34735 1.36522 1.39022 1.41831 1.43724 1.44215 1.49154 1.53636 1.59418 1.72888 1.75712 1.76724 1.79992 22.29470 22.35354 22.51569 22.51608 22.51837 22.53468 22.53623 22.54819 22.56282 22.58754 22.60846 22.61086 22.63254 22.66614 22.66708 22.68123 22.70100 22.71089 22.72535 22.73436 22.74682 22.80855 22.82069 31.56531 41.55484 41.56328 41.56876 41.57364 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 O O O O N C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H -0.303214 -0.301454 -0.287550 -0.288067 -0.104953 -0.184466 -0.482733 0.351056 -0.570868 0.360093 -0.665974 -0.332313 -0.574826 -0.405115 -0.548992 0.572502 0.191408 0.192952 -0.665313 -0.615048 -0.367050 0.244921 -0.340530 0.168481 -0.531297 -0.530808 -0.534999 -0.522378 0.226254 0.226218 0.223348 0.229988 0.223844 0.230554 0.228363 0.193995 0.209569 0.257647 0.204443 0.198834 0.256704 0.206878 0.222918 0.213841 0.239782 0.253973 0.248571 0.254158 0.219727 0.227814 0.228096 0.253541 0.221220 0.225053 0.242112 0.218815 0.226320 0.255858 0.208097 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 O O O O N C C C C C C C C C C C C C C C C C C C C C C C -0.303214 -0.301454 -0.287550 -0.288067 -0.104953 0.041788 -0.033168 0.351056 -0.117036 0.360093 -0.207057 0.071251 -0.317179 -0.001838 -0.292288 0.572502 0.191408 0.192952 -0.021676 -0.375266 -0.113078 0.244921 -0.091960 0.168481 0.170402 0.172049 0.150981 0.167897 0.00000 -9.54425179e-01 -6.73041714e-01 -2.35331836e-01 3.64322298e+02 8.96387594e+00 3.04258850e+02 8.89055211e+00 -1.61324564e+01 1.72504132e+02 -11.7848 -6.0666 -3.2215 0.0005 0.0007 0.0009 3.3333 17.9543 29.4555 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.1475 17.9372 29.4245 36.3846 44.6329 56.3725 65.0958 72.6380 92.3725 102.3424 107.5748 115.9634 120.2262 132.5269 149.9073 161.9389 165.8511 168.4027 176.5571 190.3018 202.7073 203.1934 213.3826 242.3927 265.5824 269.6638 276.7009 281.0121 299.7907 313.0161 332.7838 338.9597 371.4312 380.5068 396.3547 411.3244 432.9891 456.7816 483.1831 484.5714 488.7939 506.1604 525.7998 542.6723 546.1180 594.8767 616.6408 637.1356 662.8623 697.7124 707.3133 713.5728 721.8569 732.5401 738.3752 746.9724 795.8718 803.4510 832.8915 850.7052 864.1647 867.9977 887.8993 896.1382 901.8913 914.5802 920.0084 943.6235 949.3316 958.9270 960.7351 962.2747 992.7441 1003.5686 1019.0891 1052.2374 1071.4629 1088.7616 1096.3133 1108.0524 1110.5731 1110.7989 1113.5043 1114.2277 1121.5890 1143.1604 1146.4382 1149.5244 1155.5255 1156.0885 1159.8791 1161.4561 1174.7591 1193.4648 1202.7315 1208.7063 1233.4186 1236.3059 1257.7949 1261.3979 1267.3571 1269.1446 1273.4083 1275.5843 1304.2702 1311.8891 1344.2423 1349.4276 1351.8488 1365.7692 1375.9799 1380.3337 1388.1739 1396.9650 1401.9642 1423.4329 1426.2658 1442.1479 1443.8091 1449.9341 1454.1199 1456.8911 1458.4604 1459.8070 1465.3053 1466.5391 1469.6051 1472.7757 1477.9364 1480.7845 1481.7507 1482.1673 1485.1169 1488.6405 1488.7344 1497.3274 1566.5997 1581.7346 1608.2189 1614.0933 2859.8332 2957.9929 2963.1164 2969.0973 2969.4037 2971.2445 2974.9551 2982.1212 2987.6173 2993.6582 2997.8511 3004.1154 3023.0053 3025.4359 3045.4036 3049.8649 3059.7867 3065.6650 3067.4000 3074.2779 3076.2135 3084.2774 3118.0926 3119.0434 3120.0001 3120.9513 3127.9346 3136.0055 3136.1781 3149.4045 3172.5235 4.2794 4.5597 4.3904 3.6951 3.6333 2.8997 2.3397 3.0746 3.3733 2.8920 2.7024 2.2759 3.2766 3.6453 2.3083 1.3464 1.0784 1.8186 2.5589 2.1359 3.2132 1.9549 1.7207 3.3558 3.0116 1.9233 4.9929 2.6550 3.4345 2.4465 3.4988 3.6055 2.7364 3.5016 3.7109 3.6297 3.3075 3.8803 3.7801 3.4735 3.5076 4.3993 3.9437 4.7222 3.4216 4.1488 4.1488 3.9753 4.3963 3.7182 4.1252 5.3033 4.1851 3.1077 3.2964 2.7602 1.9777 1.7630 1.6713 1.8737 2.3358 2.1897 1.5798 1.8486 1.6134 3.5368 2.1672 1.4895 3.6441 3.6923 4.7733 2.4487 2.6954 4.2568 3.2013 1.7678 4.3666 2.4274 2.5957 2.1680 1.2526 1.2475 1.2427 1.2446 1.9208 1.6220 1.4732 1.4886 1.4039 1.4680 1.6331 1.4806 2.9810 1.4044 1.5850 1.9184 1.2886 1.4303 1.5729 2.1030 3.1694 1.3266 1.5970 1.5556 1.4043 1.5630 1.3162 1.4255 1.5562 3.8505 4.6986 1.9796 1.8611 1.3439 2.2489 1.1747 1.1984 1.3265 1.2927 1.1175 1.0711 1.0524 1.0797 1.0813 1.0540 1.1097 1.0584 1.1097 1.0561 1.1228 1.0557 1.0622 2.4011 1.0599 1.1055 2.5850 8.1704 7.6382 6.5074 7.1708 1.0703 1.0329 1.0636 1.0349 1.0311 1.0313 1.0593 1.0385 1.0726 1.0666 1.0716 1.0882 1.0938 1.0975 1.1038 1.1006 1.1004 1.1031 1.1034 1.1000 1.0968 1.0994 1.1028 1.1027 1.0994 1.1042 1.0906 1.0902 1.0915 1.0881 1.0961 0.0002 0.0009 0.0022 0.0029 0.0043 0.0054 0.0058 0.0096 0.0170 0.0178 0.0184 0.0180 0.0279 0.0377 0.0306 0.0208 0.0175 0.0304 0.0470 0.0456 0.0778 0.0476 0.0462 0.1162 0.1252 0.0824 0.2252 0.1235 0.1819 0.1412 0.2283 0.2441 0.2224 0.2987 0.3435 0.3618 0.3653 0.4770 0.5200 0.4805 0.4938 0.6641 0.6424 0.8194 0.6012 0.8650 0.9295 0.9508 1.1381 1.0664 1.2160 1.5910 1.2849 0.9825 1.0589 0.9074 0.7381 0.6705 0.6831 0.7989 1.0277 0.9720 0.7338 0.8747 0.7732 1.7430 1.0808 0.7814 1.9350 2.0004 2.5958 1.3359 1.5651 2.5260 1.9589 1.1532 2.9536 1.6953 1.8381 1.5683 0.9103 0.9069 0.9078 0.9104 1.4236 1.2489 1.1408 1.1589 1.1045 1.1560 1.2945 1.1767 2.4239 1.1786 1.3509 1.6513 1.1550 1.2880 1.4661 1.9715 2.9993 1.2590 1.5257 1.4913 1.4075 1.5849 1.4013 1.5294 1.6756 4.2318 5.2413 2.2222 2.1130 1.5452 2.6043 1.4023 1.4363 1.6255 1.5877 1.3842 1.3344 1.3160 1.3532 1.3576 1.3333 1.4062 1.3468 1.4182 1.3592 1.4506 1.3656 1.3749 3.1202 1.3839 1.4435 3.4146 11.8144 11.2593 9.9162 11.0072 5.1576 5.3246 5.5022 5.3754 5.3564 5.3642 5.5238 5.4415 5.6407 5.6318 5.6744 5.7860 5.8893 5.9187 6.0315 6.0316 6.0699 6.1084 6.1169 6.1255 6.1151 6.1619 6.3170 6.3207 6.3054 6.3367 6.2870 6.3171 6.3252 6.3589 6.5000 0.8821 0.0238 0.1630 0.2132 0.2067 2.0827 2.4927 2.5596 8.3847 3.0770 5.4285 1.3365 1.1606 4.2690 2.0469 0.6629 0.0104 3.0339 1.8005 2.5289 1.5924 0.1957 0.6175 1.7886 10.3747 2.9577 6.9112 0.7259 1.9112 2.1019 0.2597 3.4885 2.1098 1.3971 1.8254 3.7296 7.6298 1.2246 4.6025 3.8743 5.8877 16.4047 4.9639 7.5893 1.2734 10.5160 9.5077 31.6996 15.8431 9.7766 3.7641 9.6070 8.6836 1.3074 8.2750 9.2339 3.6075 25.9073 14.3826 10.5644 3.6410 2.6210 2.3798 3.2295 53.3960 10.4580 11.7041 5.5993 38.9280 62.0812 36.6685 9.1725 22.6446 51.2933 29.7588 13.3987 69.1377 20.8585 2.0209 98.3407 6.2242 5.9245 13.9297 1.6933 11.6397 9.1991 9.2552 5.9989 3.4486 10.4780 27.0074 14.7460 33.0199 14.6513 1.4151 72.8903 12.6953 16.2362 40.8967 86.7721 126.3233 20.3308 38.7912 24.3540 8.0102 5.1358 2.5900 5.1183 16.7240 5.7293 17.1140 13.4505 8.0501 4.8925 28.9295 0.3790 4.1544 7.8224 10.7190 13.6856 10.7261 13.8415 9.3230 3.7252 19.6008 5.8519 6.0562 88.9789 4.8303 26.7456 27.1323 8.3925 136.0338 11.6177 63.2010 149.3875 1.0133 14.9969 13.2528 1.4860 93.6934 57.2641 31.5679 99.8949 102.7683 62.2111 48.1109 21.6741 4.0183 20.7198 32.6077 24.3171 56.2955 34.8151 46.4562 21.9681 39.6257 31.8247 24.2355 67.0996 38.7178 57.7490 24.3565 29.1182 26.3676 23.0275 10.5507 10.8916 6.3527 6.4726 5.3505 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.02 -0.02 -0.07 -0.01 0.02 -0.01 -0.01 0.08 0.14 0.01 0.06 -0.11 0.01 -0.03 0.03 0.00 -0.03 0.00 0.01 0.00 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