Gaussian 09 GINC-KIMIK2028 CBGUSER 000246428 EM64L-G09RevD.01 29-Jan-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 434.01949999999977 0 1 AuxInfo=1/0/N:25,22,21,26,27,23,24,16,17,14,15,18,13,12,11,20,19,3,4,1,2,10,9,8,7,6,5/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)/CRV:2.3,3.3,12.3,13.3,14.3,15.3,16.3,17.3,26.1,27.1/rA:51ClClClClO1O1NNNNC3C3C3CCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s11;s7;s7;s8;s8;s11s12;s5s7s9;s6s8s10;s12;s13s21;s1s14;s2s15;s13;s3s16;s4s17;s14;s14;s15;s15;s16;s16;s17;s17;s18;s9;s10;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13370.inp" -scrdir="/scratch/" chk=000246428.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 000246428 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 35 35 35 35 16 16 14 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 21 21 22 23 23 24 24 25 25 25 26 26 27 27 23 24 26 27 19 20 14 15 19 16 17 20 11 19 37 12 20 38 13 18 18 21 22 25 23 28 29 24 30 31 26 32 33 27 34 35 36 22 39 40 41 42 43 44 45 46 47 48 49 50 51 1.7878 1.7875 1.7858 1.79 1.2183 1.2186 1.4816 1.4876 1.4269 1.4789 1.4903 1.4257 1.4325 1.4166 1.0206 1.4324 1.4177 1.0223 1.4209 1.4008 1.4014 1.4083 1.3994 1.4946 1.5332 1.1159 1.115 1.5316 1.1128 1.1195 1.5329 1.1169 1.1158 1.5312 1.1118 1.1212 1.1016 1.395 1.0857 1.0915 1.1055 1.107 1.1123 1.1039 1.0993 1.0989 1.0998 1.1067 1.108 1.1048 1.1081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 15 16 16 17 11 11 19 12 12 20 9 9 13 10 10 18 11 11 22 7 7 7 23 23 28 7 7 7 24 24 30 8 8 8 26 26 32 8 8 8 27 27 34 11 11 12 5 5 7 6 6 8 12 12 22 13 13 21 1 1 1 14 14 41 2 2 2 15 15 43 13 13 13 45 45 46 3 3 3 16 16 48 4 4 4 17 17 50 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 15 19 19 17 20 20 19 37 37 20 38 38 13 18 18 18 21 21 22 25 25 23 28 29 28 29 29 24 30 31 30 31 31 26 32 33 32 33 33 27 34 35 34 35 35 12 36 36 7 9 9 8 10 10 22 39 39 21 40 40 14 41 42 41 42 42 15 43 44 43 44 44 45 46 47 46 47 47 16 48 49 48 49 49 17 50 51 50 51 51 116.7822 122.6802 116.1237 116.6102 122.935 116.2521 123.59 116.3513 119.7248 123.8168 116.0139 119.481 118.6445 120.4515 120.8717 121.885 117.4383 120.6455 118.1678 122.049 119.7823 108.6543 110.703 111.5645 109.8711 111.0705 104.9504 112.0656 108.7527 108.1946 111.3325 109.4709 106.8404 112.1615 108.9176 109.5295 110.174 110.5552 105.2612 108.3588 110.7854 110.2531 111.1269 109.7497 106.5671 119.403 120.3988 120.1976 120.422 123.7981 115.6859 120.327 123.6602 115.9518 119.0681 121.2602 119.6715 121.8439 119.3156 118.8405 108.067 108.2462 108.208 112.782 111.9358 107.4552 107.9536 108.2573 108.0343 111.1274 113.0752 108.2465 111.6363 111.8004 112.0282 108.6024 106.2035 106.2521 107.8539 108.1726 108.1524 112.3115 112.624 107.569 107.86 108.0181 108.1211 112.7127 111.6452 108.3266 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 19 19 19 14 14 14 19 19 19 14 14 15 15 17 17 17 20 20 20 16 16 16 20 20 20 16 16 17 17 19 19 37 37 11 11 37 37 20 20 38 38 12 12 38 38 9 9 18 18 9 9 13 13 10 10 21 21 10 10 18 18 11 11 25 25 11 11 11 22 22 22 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 12 12 39 39 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 21 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 11 11 11 11 19 19 19 19 12 12 12 12 20 20 20 20 13 13 13 13 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 25 25 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 22 22 22 22 23 28 29 23 28 29 24 30 31 24 30 31 5 9 5 9 26 32 33 26 32 33 27 34 35 27 34 35 6 10 6 10 13 18 13 18 5 7 5 7 18 21 18 21 6 8 6 8 22 25 22 25 12 36 12 36 11 36 11 36 22 39 22 39 21 40 21 40 45 46 47 45 46 47 1 41 42 1 41 42 1 41 42 2 43 44 2 43 44 2 43 44 3 48 49 3 48 49 3 48 49 4 50 51 4 50 51 4 50 51 13 40 13 40 -101.2941 19.4433 135.9249 103.2314 -136.0313 -19.5496 -85.2491 38.2662 153.9648 71.85 -164.6347 -48.936 157.5522 -25.841 1.9286 178.5354 86.5967 -35.6278 -150.2603 -69.4668 168.3087 53.6762 99.491 -22.6608 -140.3802 -102.8229 135.0253 17.3059 163.7789 -18.9607 7.6365 -175.1031 157.0777 -24.9694 -16.2523 161.7007 -7.5456 175.9757 165.5708 -10.9079 -21.6349 160.3843 167.9496 -10.0313 -3.2586 179.5825 166.8437 -10.3151 177.888 -2.4596 -0.056 179.5964 -177.8313 2.4402 0.0756 -179.6528 -177.9824 1.7466 -0.0653 179.6637 178.0433 -2.1412 0.0361 179.8516 0.0264 179.9482 -179.6341 0.2876 -56.5136 65.3749 -175.4823 123.1333 -114.9782 4.1647 -171.7576 -52.1397 69.1842 66.9931 -173.389 -52.0651 -48.679 70.939 -167.7372 171.2506 -70.1775 51.7931 49.1967 167.7686 -70.2607 -68.7049 49.867 171.8377 177.7307 -63.1679 58.4669 -60.7624 58.3389 179.9737 55.1672 174.2685 -64.0967 -172.9079 -53.7532 68.4437 -50.965 68.1897 -169.6134 66.6496 -174.1957 -51.9988 -0.0168 -179.9389 -179.8353 0.2426 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 265 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 124886 LenC2= 19111 LenP2D= 55555. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 3.99D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 25 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00081 0.00252 0.00312 0.00326 0.00354 0.00378 0.00468 0.00529 0.00604 0.00745 0.00805 0.00841 0.01156 0.01272 0.01320 0.01386 0.01473 0.01510 0.01713 0.01776 0.01887 0.01953 0.02050 0.02076 0.02121 0.02138 0.02234 0.03434 0.04195 0.04444 0.04493 0.04615 0.04717 0.05216 0.05391 0.05435 0.05444 0.05457 0.05507 0.05542 0.05589 0.05723 0.05812 0.05850 0.05930 0.05957 0.06951 0.07269 0.09013 0.09057 0.09205 0.09521 0.12409 0.12583 0.12880 0.13187 0.15169 0.15876 0.15891 0.15984 0.15993 0.16000 0.16003 0.16009 0.16029 0.16036 0.16044 0.16048 0.16089 0.16111 0.16296 0.16623 0.19788 0.21093 0.21828 0.22090 0.22309 0.22342 0.22404 0.22556 0.22996 0.23195 0.23454 0.23556 0.24269 0.24658 0.24815 0.24851 0.25016 0.25154 0.25230 0.25937 0.26672 0.27038 0.27064 0.27229 0.27453 0.28932 0.29264 0.29351 0.29475 0.30989 0.31541 0.31842 0.32040 0.32082 0.32172 0.32289 0.32341 0.32447 0.32517 0.32809 0.32831 0.32929 0.32970 0.33085 0.33145 0.33180 0.33260 0.33508 0.33693 0.33727 0.33807 0.33902 0.34460 0.34653 0.34777 0.35221 0.35369 0.36368 0.39580 0.40372 0.40813 0.41393 0.42108 0.43124 0.43463 0.43967 0.44679 0.44931 0.45576 0.45685 0.46351 0.52119 0.63333 0.84800 0.96040 RFO step: Lambda=-5.81704159D-07. 1 2 0.00101771 0.00000048 0.00000335 0.00000334 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 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 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 3.57097 3.56996 3.57091 3.56982 2.39302 2.39398 2.78296 2.79985 2.67551 2.78410 2.80041 2.67562 2.69522 2.64963 1.92580 2.69670 2.64746 1.92816 2.70627 2.67768 2.67557 2.68241 2.66762 2.87219 2.91476 2.08615 2.09121 2.90587 2.08670 2.08262 2.91369 2.08582 2.09227 2.90520 2.08668 2.08255 2.05857 2.65927 2.07351 2.07113 2.07980 2.07810 2.07563 2.08017 2.09640 2.09811 2.08310 2.07825 2.07892 2.08010 2.07591 2.07005 2.17950 2.03351 2.06894 2.18118 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-0.00010 -0.00010 -0.00012 -0.00011 -0.00010 -0.00012 -0.00012 -0.00004 -0.00008 -0.00011 -0.00003 -0.00006 -0.00004 0.00004 0.00000 0.00013 0.00014 0.00014 0.00013 0.00015 0.00014 0.00010 0.00011 0.00011 0.00004 -0.00004 0.00009 0.00001 3.57096 3.56997 3.57091 3.56985 2.39300 2.39398 2.78303 2.79983 2.67549 2.78416 2.80041 2.67557 2.69522 2.64965 1.92580 2.69670 2.64742 1.92817 2.70626 2.67767 2.67555 2.68240 2.66762 2.87218 2.91472 2.08615 2.09121 2.90587 2.08669 2.08263 2.91363 2.08583 2.09227 2.90518 2.08666 2.08256 2.05858 2.65927 2.07350 2.07112 2.07979 2.07810 2.07563 2.08017 2.09641 2.09808 2.08310 2.07826 2.07892 2.08010 2.07592 2.07003 2.17951 2.03352 2.06887 2.18118 2.03224 2.23442 1.99160 2.05695 2.22883 1.98999 2.06302 2.02837 2.13277 2.12199 2.15052 2.03307 2.09949 2.05235 2.12499 2.10584 1.93945 1.90432 1.94277 1.90321 1.92548 1.84583 1.93155 1.90009 1.90717 1.92334 1.90427 1.89704 1.93902 1.90047 1.95090 1.90457 1.92486 1.84086 1.92797 1.90091 1.90719 1.92418 1.90529 1.89797 2.07771 2.10190 2.10356 2.10469 2.17054 2.00795 2.10556 2.16540 2.01222 2.08709 2.10318 2.09291 2.12774 2.07452 2.08092 1.90794 1.84791 1.85191 1.96986 1.95790 1.92120 1.90087 1.85536 1.84453 1.94360 1.96724 1.94549 1.96165 1.96662 1.92908 1.87919 1.86310 1.85820 1.90603 1.85165 1.84955 1.95562 1.96989 1.92411 1.90314 1.84489 1.85413 1.96716 1.94281 1.94505 -1.63666 0.46245 2.49295 1.52281 -2.66127 -0.63077 -1.68319 0.43319 2.50268 1.44202 -2.72479 -0.65530 3.06579 -0.07967 -0.05827 3.07946 1.64803 -0.45001 -2.47679 -1.44653 2.73862 0.71183 1.71569 -0.40000 -2.47112 -1.46894 2.69855 0.62743 3.13013 -0.01445 0.03468 -3.10990 3.01996 -0.13340 -0.09860 3.03123 -0.07110 3.07453 3.04672 -0.09084 -0.15353 3.00362 3.04532 -0.08072 0.00034 -3.13815 3.08258 -0.05590 3.13247 -0.01215 0.00256 3.14112 -3.12856 0.01806 0.00065 -3.13592 -3.12952 0.00705 -0.00404 3.13252 3.13069 -0.01481 0.00416 -3.14133 -0.00247 3.14002 -3.14107 0.00142 -1.05021 1.07680 -3.12977 2.08826 -2.06791 0.00871 -3.07073 -1.01920 1.16325 1.11269 -3.11896 -0.93651 -0.90728 1.14425 -2.95648 3.04407 -1.19860 1.00293 0.94149 2.98200 -1.09965 -1.14006 0.90045 3.10198 3.10203 -1.13487 1.04970 -1.08555 0.96074 -3.13788 0.92887 2.97516 -1.12346 -3.05433 -1.01133 1.18891 -0.95251 1.09050 -2.99244 1.13134 -3.10884 -0.90860 -0.00083 3.13986 -3.13854 0.00215 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000152 0.000022 0.005466 0.001018 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.068036e-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 1 2 3 4 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 21 21 22 23 23 24 24 25 25 25 26 26 27 27 23 24 26 27 19 20 14 15 19 16 17 20 11 19 37 12 20 38 13 18 18 21 22 25 23 28 29 24 30 31 26 32 33 27 34 35 36 22 39 40 41 42 43 44 45 46 47 48 49 50 51 1.8897 1.8891 1.8896 1.8891 1.2663 1.2668 1.4727 1.4816 1.4158 1.4733 1.4819 1.4159 1.4263 1.4021 1.0191 1.427 1.401 1.0203 1.4321 1.417 1.4159 1.4195 1.4116 1.5199 1.5424 1.1039 1.1066 1.5377 1.1042 1.1021 1.5419 1.1038 1.1072 1.5374 1.1042 1.102 1.0893 1.4072 1.0973 1.096 1.1006 1.0997 1.0984 1.1008 1.1094 1.1103 1.1023 1.0998 1.1001 1.1007 1.0985 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 15 16 16 17 11 11 19 12 12 20 9 9 13 10 10 18 11 11 22 7 7 7 23 23 28 7 7 7 24 24 30 8 8 8 26 26 32 8 8 8 27 27 34 11 11 12 5 5 7 6 6 8 12 12 22 13 13 21 1 1 1 14 14 41 2 2 2 15 15 43 13 13 13 45 45 46 3 3 3 16 16 48 4 4 4 17 17 50 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 15 19 19 17 20 20 19 37 37 20 38 38 13 18 18 18 21 21 22 25 25 23 28 29 28 29 29 24 30 31 30 31 31 26 32 33 32 33 33 27 34 35 34 35 35 12 36 36 7 9 9 8 10 10 22 39 39 21 40 40 14 41 42 41 42 42 15 43 44 43 44 44 45 46 47 46 47 47 16 48 49 48 49 49 17 50 51 50 51 51 118.6054 124.8764 116.5114 118.5413 124.9723 116.4365 128.0244 114.1119 117.852 127.7073 114.0155 118.1991 116.2168 122.1988 121.581 123.2186 116.4848 120.2906 117.5908 121.7526 120.6564 111.1227 109.1097 111.3145 109.0465 110.3204 105.7559 110.6691 108.8658 109.2743 110.1989 109.1075 108.6916 111.1039 108.8881 111.7791 109.1182 110.2852 105.4736 110.465 108.9134 109.2708 110.2474 109.1686 108.7455 119.0444 120.4303 120.5247 120.5931 124.3645 115.042 120.6385 124.0698 115.2915 119.5822 120.5031 119.9144 121.9105 118.8613 119.2281 109.3153 105.878 106.1071 112.8657 112.178 110.0769 108.9117 106.3038 105.684 111.3602 112.7131 111.4698 112.3921 112.6813 110.5281 107.6678 106.7515 106.4652 109.2046 106.0897 105.9729 112.0483 112.8695 110.2431 109.0427 105.7035 106.234 112.7087 111.3141 111.4446 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 15 15 15 19 19 19 14 14 14 19 19 19 14 14 15 15 17 17 17 20 20 20 16 16 16 20 20 20 16 16 17 17 19 19 37 37 11 11 37 37 20 20 38 38 12 12 38 38 9 9 18 18 9 9 13 13 10 10 21 21 10 10 18 18 11 11 25 25 11 11 11 22 22 22 7 7 7 28 28 28 29 29 29 7 7 7 30 30 30 31 31 31 8 8 8 32 32 32 33 33 33 8 8 8 34 34 34 35 35 35 12 12 39 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 21 21 21 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 16 16 16 16 16 16 17 17 17 17 17 17 20 20 20 20 11 11 11 11 19 19 19 19 12 12 12 12 20 20 20 20 13 13 13 13 18 18 18 18 18 18 18 18 21 21 21 21 22 22 22 22 25 25 25 25 25 25 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27 22 22 22 23 28 29 23 28 29 24 30 31 24 30 31 5 9 5 9 26 32 33 26 32 33 27 34 35 27 34 35 6 10 6 10 13 18 13 18 5 7 5 7 18 21 18 21 6 8 6 8 22 25 22 25 12 36 12 36 11 36 11 36 22 39 22 39 21 40 21 40 45 46 47 45 46 47 1 41 42 1 41 42 1 41 42 2 43 44 2 43 44 2 43 44 3 48 49 3 48 49 3 48 49 4 50 51 4 50 51 4 50 51 13 40 13 -93.771 26.5003 142.838 87.2142 -152.5145 -36.1768 -96.4715 24.7866 143.3591 82.6253 -156.1166 -37.5441 175.6916 -4.5275 -3.3419 176.439 94.448 -25.7568 -141.8835 -82.8849 156.9103 40.7836 98.2639 -22.957 -141.6204 -84.1767 154.6024 35.939 179.3661 -0.8058 1.9826 -178.1892 173.0478 -7.6256 -5.6661 173.6605 -4.0689 176.1596 174.6034 -5.1681 -8.7724 172.1158 174.5317 -4.5802 0.0315 -179.7899 176.6069 -3.2146 179.4734 -0.7023 0.1423 179.9666 -179.2508 1.0454 0.0401 -179.6637 -179.312 0.3915 -0.2327 179.4708 179.3788 -0.8423 0.2393 -179.9818 -0.1372 179.9095 -179.9636 0.0832 -60.1606 61.7065 -179.3132 119.6584 -118.4745 0.5058 -175.9434 -58.3988 66.6471 63.7479 -178.7075 -53.6616 -51.9851 65.5596 -169.3946 174.4163 -68.6713 57.468 53.9496 170.862 -62.9987 -65.3146 51.5977 177.737 177.7403 -65.0206 60.1477 -62.1914 55.0477 -179.7839 53.2231 170.4621 -64.3695 -175.0076 -57.9532 68.112 -54.5819 62.4725 -171.4624 64.8154 -178.1302 -52.0651 -0.0501 179.9031 -179.8303 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 434.01949999999977 AuxInfo=1/0/N:25,22,21,26,27,23,24,16,17,14,15,18,13,12,11,20,19,3,4,1,2,10,9,8,7,6,5/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)/CRV:2.3,3.3,12.3,13.3,14.3,15.3,16.3,17.3,26.1,27.1/rA:51ClClClClO1O1NNNNC3C3C3CCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s11;s7;s7;s8;s8;s11s12;s5s7s9;s6s8s10;s12;s13s21;s1s14;s2s15;s13;s3s16;s4s17;s14;s14;s15;s15;s16;s16;s17;s17;s18;s9;s10;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1505956 0.0582531 0.0473451 -18.74130 -14.04353 -14.04275 -14.04241 -14.04230 -10.03651 -10.03562 -9.96972 -9.96969 -9.96671 -9.96631 -9.95334 -9.95301 -9.95292 -9.95163 -9.94944 -9.94901 -9.91442 -9.90600 -9.90397 -9.90340 -9.89275 -9.18624 -9.18547 -9.17109 -9.17050 -7.01165 -7.01095 -6.99812 -6.99794 -6.99736 -6.99710 -6.99650 -6.99594 -6.98303 -6.98276 -6.98243 -6.98212 -0.99536 -0.99401 -0.88044 -0.87951 -0.86345 -0.85787 -0.81095 -0.80988 -0.79424 -0.79301 -0.77711 -0.71308 -0.69605 -0.69488 -0.68845 -0.66532 -0.65662 -0.63048 -0.59831 -0.59210 -0.58841 -0.57819 -0.56748 -0.55318 -0.54165 -0.51984 -0.51004 -0.50142 -0.48868 -0.46546 -0.46032 -0.44229 -0.43784 -0.43383 -0.42994 -0.42602 -0.42475 -0.42256 -0.41367 -0.41080 -0.39649 -0.39101 -0.38907 -0.38659 -0.38602 -0.38151 -0.37777 -0.37452 -0.37244 -0.37114 -0.36112 -0.35690 -0.35532 -0.35023 -0.34997 -0.33552 -0.33123 -0.32978 -0.32579 -0.31855 -0.28873 -0.27432 -0.27355 -0.26938 -0.26750 -0.26091 -0.25995 -0.25750 -0.25346 -0.25224 -0.23566 -0.22539 -0.22111 -0.21670 -0.20189 -0.18831 -0.04337 -0.03576 -0.01218 -0.01190 -0.00236 0.00538 0.01314 0.01872 0.02396 0.02996 0.06414 0.06482 0.07962 0.08285 0.08513 0.08599 0.08966 0.09729 0.10123 0.10551 0.10678 0.10864 0.11325 0.11713 0.11789 0.12614 0.13173 0.13692 0.14255 0.14570 0.14635 0.15008 0.15773 0.16522 0.16981 0.17296 0.17484 0.18042 0.18251 0.19086 0.19629 0.19834 0.20161 0.20807 0.21170 0.22297 0.22503 0.22931 0.23166 0.23558 0.24100 0.24452 0.24798 0.25372 0.26584 0.26735 0.27409 0.28004 0.28049 0.28778 0.29366 0.30025 0.30390 0.30699 0.31008 0.31551 0.32426 0.32908 0.33019 0.33994 0.34163 0.35184 0.35903 0.36589 0.36823 0.37808 0.37998 0.38298 0.38728 0.38820 0.39017 0.39631 0.40139 0.40486 0.40889 0.41563 0.42028 0.42642 0.43345 0.44048 0.44177 0.45771 0.46900 0.47319 0.48273 0.48631 0.49507 0.51468 0.52065 0.52933 0.55220 0.55416 0.58346 0.58898 0.59633 0.60285 0.60635 0.62199 0.62698 0.63768 0.64220 0.64541 0.65712 0.66371 0.68138 0.68879 0.69654 0.70382 0.70942 0.71383 0.71518 0.72030 0.72381 0.73029 0.73846 0.74662 0.75980 0.76441 0.78683 0.79405 0.80029 0.81494 0.82877 0.84063 0.84442 0.84792 0.85933 0.86908 0.89015 0.89199 0.91371 0.91689 0.92552 0.93199 0.94204 0.94477 0.95261 0.95978 0.96163 0.96760 0.98591 0.99228 1.00348 1.02429 1.02593 1.04586 1.05217 1.05861 1.06562 1.06728 1.08295 1.08616 1.09265 1.11317 1.11514 1.11878 1.12237 1.13783 1.15178 1.16012 1.16733 1.17881 1.20112 1.21016 1.23369 1.25471 1.26280 1.35846 1.37320 1.41161 1.42469 1.44363 1.45913 1.47151 1.49443 1.50175 1.69425 1.73235 5.88881 5.89000 5.89055 5.89202 5.90313 5.90321 5.90502 5.90534 5.90681 5.90708 5.91795 5.91931 8.66756 8.67104 8.69695 8.70689 22.30326 22.40079 22.40435 22.46278 22.46409 22.48781 22.48915 22.56120 22.57626 22.57742 22.59081 22.61606 22.61768 22.63452 22.69130 22.72928 22.81244 31.49177 31.49772 31.51619 31.53164 41.55262 41.56799 217.54944 217.55337 217.58239 217.59303 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 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-0.17735 -0.00185 -0.01005 0.01480 0.02515 0.01316 0.00977 -0.00571 -0.01314 -0.01422 -0.00406 -0.05111 -0.05399 -0.07449 -0.03704 -0.08301 -0.01329 0.08689 0.23522 0.23412 -0.05711 0.08384 -0.13246 -0.49672 -0.27507 -0.15698 0.01046 0.25161 0.14264 -0.29263 0.35850 0.72397 0.09733 -0.37041 0.02086 0.01024 0.22983 -0.03353 -0.01212 0.11779 0.64089 0.39760 -0.66281 0.60051 -0.16599 0.79020 -0.02019 0.57336 0.58187 0.20293 0.28225 0.07506 -0.33229 0.34028 0.01847 0.08538 0.20877 -0.13538 -0.29494 -0.65203 -0.57791 0.24779 -0.32380 0.58488 0.03488 0.39070 -0.58460 -0.27332 0.26620 0.26888 -0.37891 -0.10678 0.11761 -0.14308 0.47847 -0.11858 -0.54644 -0.02134 0.15828 -0.11973 -0.03147 0.32189 0.17726 -0.43044 -0.46089 0.25334 0.05027 -0.05313 0.32085 -0.26954 -0.01913 -0.15001 -0.07695 0.20423 0.23364 0.38447 -0.11436 0.04124 -0.08534 0.56264 -0.09943 0.62316 -0.12688 0.16006 -0.33130 0.04148 0.29380 -0.05346 0.13297 -0.22994 -0.08050 0.08586 0.11529 0.01689 0.04245 -0.04342 -0.05170 -0.01932 0.10269 -0.11725 0.05715 0.20182 0.40992 -0.15275 -0.07572 -0.06571 0.10775 0.60452 -0.19909 0.02953 0.04277 -0.04216 0.17891 0.07073 -0.05638 0.20398 -0.15935 -0.00949 0.16025 0.34115 -0.02377 0.09385 -0.10905 -0.44794 0.32734 -1.25558 -0.70560 -0.08891 -0.00504 0.07942 0.01279 -0.67032 0.19501 -0.26959 0.19020 0.00721 0.21153 -0.02223 -0.14174 0.09818 0.07836 0.03945 0.26308 0.40347 -1.25045 -0.05746 -0.48156 0.51920 0.20458 -0.07985 0.25398 -0.49165 1.54988 -1.50681 -0.29772 -0.43147 -0.04765 -0.31796 0.09641 -0.22684 0.12751 -0.21540 0.16741 -0.03406 0.25478 -0.10653 0.01787 -0.17769 -0.03436 -0.22119 0.34667 0.10823 0.06792 -0.33363 0.32299 -0.26781 -0.00078 0.00479 -0.00178 -0.01444 -0.04705 0.16608 -0.01598 0.00148 0.12681 -0.01626 0.05061 -0.00274 -0.01677 -0.01267 -0.01082 -0.00400 -0.03374 0.00016 -0.00008 -0.01253 -0.01238 -0.07640 -0.11995 0.00575 0.03627 -0.07280 0.00022 -0.01780 0.08123 0.00889 0.00637 0.00111 0.00432 0.00019 0.01084 -0.03109 0.02835 0.02391 -0.01567 -0.00296 -0.00170 -0.00123 -0.00090 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 3 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 4 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 N 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 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 0.4919 -4.7430 0.7120 4.8213 -181.9638 -201.2804 -197.4743 2.9484 -6.0388 -4.1806 11.6090 -7.7076 -3.9015 2.9484 -6.0388 -4.1806 -7.1260 -314.6978 -31.5595 21.3198 -71.6495 -21.9855 20.3276 -48.6036 -6.3054 66.0346 -20546.0758 -7227.1035 -1820.7363 719.9936 -584.1878 415.4103 -77.7561 -3.7794 -10.8629 -4788.9115 -3707.8211 -1551.0686 -148.9325 209.2109 146.4265 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 434.01949999999977 AuxInfo=1/0/N:25,22,21,26,27,23,24,16,17,14,15,18,13,12,11,20,19,3,4,1,2,10,9,8,7,6,5/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)/CRV:2.3,3.3,12.3,13.3,14.3,15.3,16.3,17.3,26.1,27.1/rA:51ClClClClO1O1NNNNC3C3C3CCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s11;s7;s7;s8;s8;s11s12;s5s7s9;s6s8s10;s12;s13s21;s1s14;s2s15;s13;s3s16;s4s17;s14;s14;s15;s15;s16;s16;s17;s17;s18;s9;s10;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1533877 0.0547756 0.0417853 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= 312 312 312 312 312 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 124886 LenC2= 18718 LenP2D= 54358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 4.04D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 309 310 310 310 310 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2869.76416737825 -2869.57376146930 0.190405908954 -2870.07497468785 -0.501213218551 -2870.05437985316 0.020594834690 -2870.21351782198 -0.159137968822 -2870.25305411780 -0.039536295818 -2870.25451546256 -0.001461344757 -2870.25472067834 -0.000205215786 -2870.25472759543 -0.000006917086 -2870.25503248088 -0.000304885451 -2870.25503980435 -0.000007323471 -2870.25503565700 0.000004147347 -2870.25504140986 -0.000005752852 -2870.25504157459 -0.000000164740 -2870.25504157791 -0.000000003312 -2870.25504157826 -0.000000000349 -2870.25504157833 -0.000000000073 -2870.25504157823 0.000000000102 -2870.25504158 18 2.861016923482e+03 -1.281714231006e+04 4.064226704431e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 939524096 MDV= 939273235 LenX= 939273235 LenY= 939150294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 1.93536086e-01 -1.86603511e+00 2.80114747e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 17 17 17 8 8 7 7 7 7 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 0.026227953 -0.013392653 0.026866676 0.007478064 0.034206447 -0.015196584 -0.027436823 -0.021175083 -0.017931355 -0.009936508 0.036700095 0.004629040 -0.049758239 0.028048806 -0.033557864 0.049689029 0.041167637 0.014200422 -0.001712222 0.004462678 0.012132574 -0.000012810 0.001671845 -0.012432975 -0.001078192 0.003015984 -0.001487091 -0.000274122 0.007760895 0.001384036 0.009957136 0.001017629 0.001596357 -0.015231016 0.002436470 -0.000957147 0.001278950 0.000378738 -0.000606545 -0.005860367 0.001449312 -0.002820675 -0.001778215 -0.012765341 -0.011061391 0.001252845 -0.000205301 0.014003813 0.009517407 -0.003827065 -0.001704999 -0.001289884 0.017888564 -0.002816736 0.052512713 -0.027202662 0.025207907 -0.049045371 -0.039583841 -0.008851967 -0.002975118 0.000487536 0.000025925 -0.002392614 -0.006213159 0.001024505 -0.011922764 0.006986206 -0.023157178 -0.017125179 -0.022896316 0.015807363 0.007363887 -0.005468425 -0.001133045 0.025784216 0.017883086 0.004487614 0.007832866 -0.026418499 0.004543419 -0.002370343 -0.004728475 -0.004154459 0.001259550 -0.000504963 -0.005994109 -0.004605475 -0.000597051 0.003315619 0.002848012 0.002314912 0.009209773 0.006882858 -0.002754171 -0.002438426 -0.001984233 0.003691183 -0.004343576 -0.000360317 -0.003756074 0.003933545 -0.008359959 -0.007619816 0.003274475 -0.000084250 -0.011274360 0.002153230 -0.000179733 0.001139509 -0.001158944 0.001598228 0.001644224 -0.000206397 -0.006970761 -0.002495474 0.000990344 0.001197488 -0.002914979 0.000325622 -0.001458327 0.002409235 0.002219518 -0.003131575 0.000008456 0.002734638 0.008567084 -0.000842036 -0.001051618 0.002428217 -0.001282242 -0.001466740 0.004743020 0.001643298 -0.003815206 0.006358399 0.001458543 0.004096143 -0.002149199 -0.001403073 0.000910033 -0.000951546 -0.001893813 0.003529852 -0.003535023 0.000689154 0.003874474 0.001070981 0.000518303 -0.002935308 -0.001878714 0.000136128 -0.005196584 0.052512713 0.013861874 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -2870.28402178510 -2870.28402406438 -0.000002279280 -2870.28413541285 -0.000111348470 -2870.28412488406 0.000010528783 -2870.28414337184 -0.000018487779 -2870.28414406328 -0.000000691434 -2870.28414531477 -0.000001251496 -2870.28414534751 -0.000000032735 -2870.28414534800 -0.000000000490 -2870.28414534800 -0.000000000005 -2870.28414534811 -0.000000000102 -2870.28414535 11 2.860110323078e+03 -1.270627257443e+04 4.009150778327e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 939524096 MDV= 939273235 LenX= 939273235 LenY= 939150294 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V V V V V V V -100.707816 -100.705375 -100.686921 -100.686761 -18.741015 -18.739832 -14.052767 -14.051925 -14.050945 -14.050920 -10.040285 -10.039365 -9.980487 -9.977633 -9.976714 -9.976416 -9.961493 -9.961256 -9.957042 -9.956475 -9.954343 -9.953375 -9.922669 -9.914256 -9.914113 -9.911482 -9.897314 -9.186379 -9.183961 -9.165555 -9.165396 -7.012136 -7.009709 -6.998545 -6.998323 -6.996148 -6.995888 -6.991280 -6.991119 -6.977780 -6.977626 -6.977458 -6.977297 -0.974993 -0.973877 -0.884282 -0.882647 -0.870470 -0.865968 -0.792183 -0.790027 -0.780326 -0.770396 -0.768190 -0.716027 -0.704859 -0.703474 -0.693298 -0.672824 -0.662885 -0.637081 -0.610085 -0.601518 -0.597261 -0.585205 -0.572853 -0.556625 -0.548015 -0.524734 -0.512660 -0.507775 -0.495912 -0.471176 -0.463694 -0.445655 -0.441091 -0.438470 -0.433889 -0.428140 -0.426178 -0.424544 -0.415818 -0.411179 -0.399745 -0.389972 -0.387665 -0.385361 -0.378776 -0.378075 -0.375592 -0.373179 -0.368588 -0.368169 -0.361714 -0.359655 -0.358248 -0.348458 -0.347703 -0.339186 -0.337506 -0.332279 -0.330016 -0.318586 -0.293855 -0.276647 -0.274595 -0.272642 -0.270250 -0.261136 -0.257058 -0.256425 -0.251472 -0.251303 -0.228751 -0.225538 -0.222149 -0.217799 -0.207063 -0.191376 -0.053331 -0.049953 -0.047353 -0.043410 -0.025933 -0.024097 -0.000697 0.011730 0.019152 0.024262 0.059444 0.062077 0.076618 0.076982 0.081077 0.085411 0.087448 0.091125 0.093271 0.100924 0.101314 0.103805 0.108448 0.116434 0.121420 0.122636 0.125151 0.130707 0.135123 0.143003 0.145298 0.152801 0.156718 0.158082 0.164292 0.169389 0.172679 0.177146 0.183244 0.190913 0.194847 0.197228 0.199378 0.202972 0.206023 0.216335 0.219708 0.223669 0.228264 0.230498 0.235140 0.236408 0.239312 0.249403 0.255100 0.263789 0.272208 0.279725 0.282516 0.285271 0.288591 0.294571 0.296947 0.303552 0.306322 0.315971 0.318485 0.323482 0.329295 0.330480 0.342777 0.344642 0.346481 0.356247 0.362360 0.368111 0.369614 0.373053 0.379651 0.381502 0.382626 0.387822 0.393716 0.395537 0.401128 0.408957 0.417057 0.420341 0.428951 0.431743 0.437597 0.458042 0.460358 0.467838 0.476137 0.479870 0.498247 0.503868 0.518330 0.521878 0.531214 0.534095 0.577333 0.588095 0.589653 0.598490 0.605774 0.612116 0.617584 0.633454 0.637465 0.642034 0.648308 0.663307 0.670292 0.676551 0.693503 0.696448 0.704779 0.711998 0.715030 0.718892 0.719880 0.724666 0.740171 0.741262 0.766168 0.772413 0.777678 0.789731 0.791445 0.805193 0.817269 0.830945 0.833363 0.846988 0.854043 0.869585 0.879679 0.890082 0.893169 0.907547 0.915337 0.929807 0.935083 0.945301 0.946540 0.946846 0.966836 0.976266 0.996033 1.000667 1.016304 1.029269 1.031266 1.043196 1.051209 1.062132 1.068100 1.073789 1.085996 1.088920 1.102235 1.108447 1.121802 1.125427 1.132329 1.154061 1.159451 1.169330 1.174182 1.179761 1.195985 1.215460 1.239768 1.265700 1.272263 1.364475 1.384520 1.408522 1.414732 1.440567 1.455785 1.470612 1.507760 1.531168 1.742392 1.747237 5.886299 5.887908 5.888117 5.890098 5.903891 5.905506 5.907342 5.907724 5.908278 5.908357 5.923985 5.924490 8.636508 8.641096 8.672879 8.675351 22.299130 22.388176 22.389606 22.454269 22.457041 22.483954 22.484927 22.563650 22.566651 22.567840 22.583492 22.607014 22.608491 22.628161 22.678878 22.721525 22.791275 31.477506 31.484203 31.513749 31.531283 41.559336 41.569594 217.509153 217.514200 217.548830 217.551467 137.017153 137.017149 137.017147 137.017145 29.117191 29.117248 22.046833 22.046864 22.044647 22.044543 15.959336 15.959441 15.957745 15.957814 15.958198 15.958277 15.956578 15.956036 15.957727 15.957714 15.958211 15.958207 15.955102 15.954827 15.955885 15.954424 15.952472 21.398462 21.398428 21.398379 21.398380 20.479905 20.479877 20.497553 20.497859 20.497497 20.497847 20.479831 20.479834 20.497381 20.497374 20.497836 20.497836 2.294067 2.294462 2.175925 2.174042 1.866594 1.924496 2.335255 2.325304 1.671095 2.394501 2.337217 1.642204 2.176762 2.177407 1.743471 1.905736 1.963576 1.778189 1.822992 1.720667 1.649253 1.724127 1.539637 1.462123 1.599773 1.363158 1.589314 1.397316 1.455697 1.263619 1.245226 1.247994 1.275117 1.253363 1.206178 1.364193 1.180575 1.214451 1.498558 1.523584 1.059784 1.324214 1.269012 1.499202 1.895163 1.491016 1.728576 1.383258 1.441156 1.464971 1.316485 1.871295 1.931482 1.756791 1.874075 1.417316 1.405236 1.510768 1.276424 1.471330 1.600795 2.331251 2.329137 2.299956 2.296491 1.621425 2.331383 2.226226 2.293797 2.285203 2.322619 2.063129 2.147100 2.383027 1.541181 1.569480 2.195494 2.386697 2.119046 1.798094 2.384056 2.453517 2.174034 2.072885 1.341970 1.327689 1.100411 1.096129 1.266360 1.546072 1.438561 1.202409 1.302410 1.880453 1.978785 1.629999 1.631471 1.627712 1.387224 1.437259 1.333764 1.197899 1.113776 1.223535 1.240004 1.298439 1.249580 1.440214 1.545775 1.494475 1.679322 1.351527 1.244347 1.192063 1.601888 1.413105 1.517709 1.575736 1.493896 1.520513 1.808096 1.695131 1.589890 1.559616 1.328154 1.321085 1.589513 1.356025 1.322724 1.665760 1.724292 1.511327 1.463704 1.316849 1.417913 1.632375 1.803862 1.429713 1.594216 1.512642 1.697779 1.565056 1.723167 1.803010 1.733078 1.884691 1.905767 1.908272 1.949237 2.172088 1.631334 2.229777 2.288642 2.461590 2.407467 1.651300 2.248789 2.087215 2.280915 2.246803 1.710519 2.006270 2.135211 2.061109 1.863342 2.166371 2.420923 2.307547 2.635023 1.663067 2.534378 2.106035 2.047514 2.351211 2.130345 2.031731 2.850070 2.599806 2.388634 2.476722 2.567304 2.352955 3.035250 2.638880 2.844061 2.880596 2.820779 2.870479 2.330254 2.654906 2.787501 2.827600 3.089048 3.121384 2.844525 3.095868 3.075790 3.135136 3.144064 2.383398 2.935401 2.823710 2.606548 2.556609 2.750672 2.737916 2.747430 2.780782 2.631878 2.785208 2.631880 2.794749 2.964840 2.946801 3.006840 2.904160 2.944726 2.883304 3.050789 2.991837 3.009914 3.098989 3.083625 3.106327 3.072687 3.097445 2.915177 3.041300 2.893642 2.729629 2.745784 2.709878 2.719834 2.799046 2.661028 2.660285 2.748504 2.726829 2.696813 2.799125 2.817220 2.698260 2.689071 2.779809 2.757213 2.831955 2.802547 2.870293 2.943364 2.844476 2.858909 3.268720 3.172270 2.951056 3.166588 3.035550 3.135833 3.535978 3.601322 3.547530 3.918136 3.625672 5.178092 4.945341 16.525555 16.522390 16.524890 16.529191 16.553964 16.541273 16.526855 16.539898 16.527693 16.528040 16.562247 16.562450 34.757814 34.759601 34.769737 34.770356 57.409597 57.395720 57.397205 57.407884 57.407594 57.408550 57.408481 57.405231 57.379208 57.383572 57.404693 57.384190 57.384759 57.398011 57.394082 57.398644 57.384212 80.071154 80.072383 80.071802 80.071637 105.844309 105.844006 561.701586 561.706939 561.729594 561.731339 2.860110323078D+03 PT19419.800S 2018-01-29T23:13:43.000+01:00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22406 0.97368 1.01217 1.08156 0.92088 1.79636 1.80139 1.79088 0.22791 0.22753 0.22819 0.84139 0.90510 0.77374 0.82501 0.93179 0.69897 0.74381 1.22407 0.97370 1.01204 1.08098 0.92275 1.80176 1.78839 1.79852 0.22760 0.22841 0.22771 0.90887 0.74152 0.86924 0.94080 0.65971 0.86648 0.74381 1.22406 0.97372 1.01210 1.08195 0.92153 1.79175 1.79654 1.80032 0.22811 0.22784 0.22758 0.78484 0.84447 0.89167 0.71240 0.81879 0.91777 0.74381 1.22407 0.97365 1.01219 1.08085 0.92167 1.80200 1.78383 1.80285 0.22752 0.22868 0.22753 0.91251 0.68485 0.92215 0.94047 0.54919 0.97702 1.13241 0.85926 0.96747 0.84213 1.14979 1.20741 1.06802 0.29488 0.37162 0.34393 1.13241 0.85928 0.96719 0.84075 1.16731 1.19219 1.06630 0.30438 0.33520 0.38139 1.15923 0.83107 0.81560 0.72732 0.97648 1.02366 1.06276 0.12621 0.23059 0.23797 1.15923 0.83107 0.81559 0.72841 0.94730 0.94256 1.17353 0.06447 0.09916 0.43072 1.15909 0.83118 0.81278 0.77271 0.97856 1.00013 1.14762 0.19430 0.21400 0.42857 1.15910 0.83117 0.81371 0.77032 0.97015 0.95843 1.19596 0.18249 0.14023 0.50283 1.17436 0.81390 0.75960 0.36063 0.84939 0.91172 0.82097 -0.08753 -0.16317 0.20854 1.17437 0.81401 0.76407 0.31397 0.84284 0.92198 0.81634 -0.16656 -0.19281 0.18101 1.17429 0.81397 0.74955 0.37160 0.91115 0.89413 0.81478 -0.05245 -0.18493 0.21111 1.17434 0.81425 0.73168 0.64402 0.84281 0.92930 0.85725 0.09735 0.16284 0.14874 1.17437 0.81422 0.73562 0.62194 0.94393 0.77310 0.90192 0.16352 0.04122 0.16739 1.17436 0.81424 0.73340 0.63533 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1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|3 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|4 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 N 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 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22403 0.97402 1.01231 1.08281 0.92803 1.79212 1.79540 1.79977 0.22857 0.22829 0.22795 0.78350 0.82545 0.88095 0.76545 0.83539 0.92118 0.74383 1.22404 0.97396 1.01230 1.08172 0.92862 1.80131 1.78555 1.80057 0.22789 0.22908 0.22792 0.90010 0.69975 0.89066 0.94635 0.64858 0.93970 0.74383 1.22404 0.97401 1.01232 1.08264 0.92776 1.79232 1.79239 1.80261 0.22853 0.22852 0.22774 0.78639 0.78717 0.91686 0.76513 0.77246 0.98471 0.74383 1.22404 0.97396 1.01232 1.08173 0.92857 1.80073 1.78429 1.80239 0.22792 0.22916 0.22781 0.89292 0.68410 0.91353 0.93396 0.61699 0.98293 1.13250 0.85919 0.97076 0.86593 1.15272 1.16644 1.06669 0.32466 0.34257 0.39197 1.13250 0.85919 0.97057 0.86604 1.17345 1.14071 1.07176 0.34018 0.31645 0.40669 1.15917 0.83114 0.81228 0.71106 0.93548 0.96609 1.17816 0.05335 0.14206 0.39605 1.15917 0.83114 0.81225 0.71082 0.93229 0.93571 1.21168 0.04346 0.08574 0.46326 1.15907 0.83117 0.81365 0.76968 0.98313 0.98272 1.16968 0.18825 0.15412 0.47114 1.15908 0.83117 0.81495 0.76272 0.97447 0.96816 1.19139 0.18311 0.12878 0.49602 1.17438 0.81391 0.75986 0.37632 0.84841 0.90602 0.81482 -0.10934 -0.15012 0.20096 1.17439 0.81402 0.76375 0.32480 0.83836 0.92085 0.81084 -0.17121 -0.20066 0.18637 1.17432 0.81399 0.74680 0.40162 0.89987 0.88700 0.81479 -0.04704 -0.16421 0.21599 1.17432 0.81426 0.73358 0.63422 0.84959 0.89488 0.89518 0.14238 0.14558 0.12623 1.17434 0.81423 0.73740 0.61543 0.96582 0.75697 0.91025 0.17553 0.02818 0.14265 1.17432 0.81427 0.73390 0.63275 0.86655 0.87977 0.89173 0.16629 0.15162 0.09490 1.17434 0.81423 0.73718 0.61699 0.96666 0.76516 0.90152 0.17893 0.06163 0.10549 1.17426 0.81396 0.74432 0.60146 0.87693 0.98458 0.79060 0.05215 0.19849 0.22737 1.17445 0.81439 0.78921 0.13931 0.85566 0.84952 0.79659 0.04261 0.11419 0.15514 1.17445 0.81440 0.78937 0.13882 0.85515 0.85556 0.79150 0.04500 0.10346 0.16130 1.17430 0.81411 0.74291 0.55802 0.92732 0.89730 0.81483 0.21736 0.10527 0.26753 1.17439 0.81405 0.75289 0.53733 0.91289 0.93068 0.77067 0.05934 0.18423 0.24750 1.17449 0.81408 0.73723 0.75997 0.81961 0.85400 0.90415 0.17617 0.18161 0.14763 1.17448 0.81409 0.73716 0.76589 0.96929 0.70505 0.90589 0.28392 0.06595 0.15551 1.17419 0.81428 0.71974 0.74866 0.89213 0.92138 0.91809 0.18351 0.26487 0.21195 1.17449 0.81409 0.73712 0.76031 0.83236 0.82690 0.91927 0.19069 0.18286 0.13040 1.17449 0.81408 0.73751 0.76373 0.95851 0.70349 0.91745 0.28195 0.08611 0.13848 0.51157 0.22527 0.51242 0.24938 0.51372 0.25780 0.50693 0.21393 0.51146 0.22539 0.51375 0.25470 0.51370 0.25704 0.50643 0.21145 0.49503 0.13016 0.50040 0.15485 0.50004 0.18463 0.51550 0.26404 0.51685 0.25225 0.51103 0.21935 0.50990 0.21021 0.50703 0.17788 0.51136 0.23512 0.50753 0.26468 0.50774 0.26841 0.51018 0.23979 0.50975 0.21302 0.51009 0.21027 0.51132 0.23487 0.50764 0.18324 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 Cl Cl Cl Cl O O N N N N 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 -0.049030 -0.061926 -0.049424 -0.061168 -0.273434 -0.277556 -0.184840 -0.185519 -0.522616 -0.509846 0.364792 0.538496 0.256859 -0.410219 -0.320807 -0.406106 -0.322135 -0.464129 0.268917 0.270982 -0.518953 -0.383983 -0.568939 -0.577218 -0.848808 -0.568473 -0.575789 0.263160 0.238206 0.228477 0.279133 0.263157 0.231547 0.229263 0.282123 0.374806 0.344746 0.315328 0.220462 0.230897 0.269618 0.279888 0.315084 0.253519 0.227785 0.223843 0.250037 0.277234 0.279632 0.253803 0.309126 0.00000 2.50600260e-01 -2.32392147e+00 3.53471115e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6370 -5.9068 0.8984 6.0086 -186.2182 -215.9749 -187.6364 1.0632 -1.0451 -5.0873 10.3916 -19.3651 8.9734 1.0632 -1.0451 -5.0873 1.8751 -318.8936 -38.5296 15.6697 -27.0626 3.8806 13.3333 -32.0130 -6.4964 36.7087 -23561.1884 -8229.9454 -791.8274 218.7649 -43.6828 -9.2828 -380.3433 130.0005 -215.4465 -5830.4416 -3696.0889 -1444.3008 -306.7107 138.1472 26.4039 0 -2870.2841453 7.442E-9 1.527E-5 7.7259286,-14.3974529,6.6715243,0.7904358,-0.7769768,-3.7822869 C01 [X(C17H24Cl4N4O2)] 0.2506003 -2.3239215 0.3534711 @ 0.000002457 0.000000984 0.000002202 0.000001122 0.000007070 0.000000970 0.000008638 0.000004898 0.000060664 -0.000005434 0.000003033 -0.000005180 0.000043137 -0.000018265 0.000004210 -0.000033699 -0.000003264 -0.000007759 -0.000026686 0.000036053 -0.000020396 0.000048962 0.000035988 0.000013761 -0.000014114 -0.000016548 0.000012888 0.000018557 0.000004087 0.000012563 -0.000004303 -0.000011558 -0.000002435 0.000013821 0.000019833 -0.000003594 0.000010615 0.000005468 0.000006904 0.000020242 -0.000011066 0.000007565 0.000015508 -0.000003324 0.000012572 -0.000026428 -0.000016746 -0.000048527 -0.000016792 -0.000030045 -0.000010575 0.000005915 -0.000010203 -0.000011535 -0.000006512 0.000024085 0.000001314 -0.000008085 -0.000007198 0.000013287 -0.000010367 -0.000008618 0.000003429 0.000000094 0.000004377 -0.000007428 0.000002210 0.000016564 0.000005704 -0.000003691 -0.000015206 -0.000004320 0.000002402 0.000011049 0.000013229 -0.000020183 -0.000036547 -0.000069685 0.000000298 -0.000010822 -0.000009197 -0.000003924 -0.000000155 -0.000002158 -0.000000355 0.000012535 0.000005386 -0.000005092 0.000004938 -0.000000335 -0.000006366 0.000003714 -0.000000836 0.000004989 0.000020602 0.000023650 -0.000018857 -0.000020259 0.000011298 0.000011568 -0.000005010 0.000002142 0.000001041 0.000012575 -0.000001052 -0.000006226 0.000008390 0.000011659 -0.000016654 -0.000010085 -0.000010093 -0.000011398 -0.000015556 -0.000016190 0.000003744 -0.000002988 0.000001357 0.000000796 0.000001716 -0.000001428 0.000007855 0.000001610 -0.000000841 -0.000001019 -0.000003095 0.000004535 -0.000005474 -0.000000771 0.000003443 -0.000003646 0.000008719 0.000004555 0.000003202 -0.000009186 -0.000002812 -0.000006530 0.000001644 -0.000005804 0.000005036 -0.000000067 -0.000005205 0.000019794 0.000013949 0.000005207 0.000002724 0.000004638 -0.000002196 0.000007517 -0.000003864 0.000002631 -0.000000410 0.000001930 0.000002454 434.01949999999977 AuxInfo=1/0/N:25,22,21,26,27,23,24,16,17,14,15,18,13,12,11,20,19,3,4,1,2,10,9,8,7,6,5/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)/CRV:2.3,3.3,12.3,13.3,14.3,15.3,16.3,17.3,26.1,27.1/rA:51ClClClClO1O1NNNNC3C3C3CCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s11;s7;s7;s8;s8;s11s12;s5s7s9;s6s8s10;s12;s13s21;s1s14;s2s15;s13;s3s16;s4s17;s14;s14;s15;s15;s16;s16;s17;s17;s18;s9;s10;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000246428 EM64L-G09RevD.01 29-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C17H24Cl4N4O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 434.01949999999977 0 1 AuxInfo=1/0/N:25,22,21,26,27,23,24,16,17,14,15,18,13,12,11,20,19,3,4,1,2,10,9,8,7,6,5/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)/CRV:2.3,3.3,12.3,13.3,14.3,15.3,16.3,17.3,26.1,27.1/rA:51ClClClClO1O1NNNNC3C3C3CCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s11;s7;s7;s8;s8;s11s12;s5s7s9;s6s8s10;s12;s13s21;s1s14;s2s15;s13;s3s16;s4s17;s14;s14;s15;s15;s16;s16;s17;s17;s18;s9;s10;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14722.inp" -scrdir="/scratch/" chk=000246428-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 000246428 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 35 35 35 35 16 16 14 14 14 14 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 34.9688527 34.9688527 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 3 0 0 2 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000172 0.000043 0.081616 0.024202 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.170169e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2966.7272841899 350 792 350 119 119 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C17H24Cl4N4O2 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 0 434.01949999999977 AuxInfo=1/0/N:25,22,21,26,27,23,24,16,17,14,15,18,13,12,11,20,19,3,4,1,2,10,9,8,7,6,5/E:(4,5)(6,7)(8,9)(10,11)(18,19)(20,21)/CRV:2.3,3.3,12.3,13.3,14.3,15.3,16.3,17.3,26.1,27.1/rA:51ClClClClO1O1NNNNC3C3C3CCCCC3C3C3C3C3CCCCCHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9;s10;s11;s7;s7;s8;s8;s11s12;s5s7s9;s6s8s10;s12;s13s21;s1s14;s2s15;s13;s3s16;s4s17;s14;s14;s15;s15;s16;s16;s17;s17;s18;s9;s10;s21;s22;s23;s23;s24;s24;s25;s25;s25;s26;s26;s27;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.1533877 0.0547756 0.0417853 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= 25651 NPrTT= 124886 LenC2= 18718 LenP2D= 54358. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 4.04D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 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= 310 310 310 310 310 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -2869.78518927036 -2868.97889789375 0.806291376606 -2869.94249791429 -0.963600020536 -2870.20554730665 -0.263049392360 -2870.26530223007 -0.059754923418 -2870.28193939034 -0.016637160271 -2870.28371834056 -0.001778950225 -2870.28392035475 -0.000202014189 -2870.28399447306 -0.000074118303 -2870.28400426450 -0.000009791442 -2870.28408991804 -0.000085653541 -2870.28409712441 -0.000007206370 -2870.28409374277 0.000003381634 -2870.28409781837 -0.000004075599 -2870.28409797930 -0.000000160928 -2870.28409798358 -0.000000004275 -2870.28409798380 -0.000000000224 -2870.28409798379 0.000000000007 -2870.28409798 18 2.860110548123e+03 -1.270627278023e+04 4.009150849933e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390928 IEndB= 390928 NGot= 939524096 MDV= 939272659 LenX= 939272659 LenY= 939149718 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523232 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 600000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.75D-14 1.00D-09 XBig12= 5.40D+02 1.04D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.75D-14 1.00D-09 XBig12= 1.81D+02 3.62D+00. 153 vectors produced by pass 2 Test12= 2.75D-14 1.00D-09 XBig12= 4.50D-01 3.81D-02. 153 vectors produced by pass 3 Test12= 2.75D-14 1.00D-09 XBig12= 3.76D-04 1.22D-03. 105 vectors produced by pass 4 Test12= 2.75D-14 1.00D-09 XBig12= 5.48D-08 1.53D-05. 12 vectors produced by pass 5 Test12= 2.75D-14 1.00D-09 XBig12= 3.83D-12 1.62D-07. 2 vectors produced by pass 6 Test12= 2.75D-14 1.00D-09 XBig12= 1.88D-15 3.68D-09. InvSVY: IOpt=1 It= 1 EMax= 4.97D-14 Solved reduced A of dimension 731 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 280.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 362.814 5.776 325.666 6.115 23.272 152.299 556.048 1.926 562.721 15.400 70.468 248.207 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8194.799S 2018-01-29T23:48:10.000+01:00 -100.70781 -100.70537 -100.68692 -100.68677 -18.74101 -18.73982 -14.05277 -14.05191 -14.05094 -14.05092 -10.04028 -10.03936 -9.98048 -9.97763 -9.97671 -9.97641 -9.96149 -9.96126 -9.95704 -9.95648 -9.95434 -9.95338 -9.92267 -9.91426 -9.91411 -9.91148 -9.89732 -9.18638 -9.18396 -9.16556 -9.16540 -7.01213 -7.00971 -6.99854 -6.99832 -6.99614 -6.99588 -6.99128 -6.99112 -6.97778 -6.97763 -6.97746 -6.97730 -0.97499 -0.97387 -0.88428 -0.88264 -0.87047 -0.86597 -0.79218 -0.79003 -0.78033 -0.77040 -0.76819 -0.71603 -0.70486 -0.70347 -0.69330 -0.67282 -0.66289 -0.63708 -0.61009 -0.60152 -0.59726 -0.58521 -0.57285 -0.55663 -0.54801 -0.52473 -0.51266 -0.50778 -0.49591 -0.47117 -0.46369 -0.44566 -0.44109 -0.43847 -0.43389 -0.42814 -0.42618 -0.42454 -0.41582 -0.41118 -0.39974 -0.38997 -0.38767 -0.38536 -0.37877 -0.37807 -0.37559 -0.37318 -0.36859 -0.36817 -0.36171 -0.35965 -0.35824 -0.34846 -0.34771 -0.33919 -0.33751 -0.33228 -0.33001 -0.31858 -0.29385 -0.27664 -0.27460 -0.27265 -0.27025 -0.26114 -0.25706 -0.25643 -0.25147 -0.25130 -0.22875 -0.22553 -0.22214 -0.21779 -0.20707 -0.19137 -0.05333 -0.04995 -0.04735 -0.04341 -0.02593 -0.02410 -0.00070 0.01173 0.01915 0.02426 0.05946 0.06209 0.07662 0.07698 0.08108 0.08539 0.08744 0.09112 0.09327 0.10092 0.10132 0.10380 0.10845 0.11644 0.12142 0.12264 0.12515 0.13071 0.13512 0.14301 0.14530 0.15280 0.15672 0.15809 0.16429 0.16939 0.17267 0.17714 0.18325 0.19091 0.19485 0.19723 0.19938 0.20298 0.20603 0.21635 0.21970 0.22367 0.22826 0.23048 0.23516 0.23642 0.23931 0.24941 0.25509 0.26379 0.27220 0.27972 0.28253 0.28528 0.28859 0.29457 0.29694 0.30355 0.30633 0.31597 0.31851 0.32347 0.32929 0.33047 0.34279 0.34463 0.34649 0.35625 0.36234 0.36810 0.36962 0.37305 0.37966 0.38150 0.38263 0.38783 0.39371 0.39555 0.40112 0.40900 0.41704 0.42031 0.42893 0.43175 0.43760 0.45807 0.46035 0.46781 0.47613 0.47991 0.49825 0.50387 0.51833 0.52184 0.53122 0.53412 0.57734 0.58809 0.58965 0.59850 0.60577 0.61212 0.61759 0.63346 0.63747 0.64204 0.64832 0.66333 0.67031 0.67656 0.69351 0.69645 0.70479 0.71199 0.71502 0.71890 0.71989 0.72466 0.74017 0.74126 0.76617 0.77242 0.77767 0.78972 0.79146 0.80522 0.81728 0.83094 0.83336 0.84699 0.85404 0.86958 0.87967 0.89009 0.89317 0.90755 0.91533 0.92980 0.93507 0.94530 0.94655 0.94684 0.96684 0.97626 0.99605 1.00069 1.01630 1.02927 1.03127 1.04320 1.05122 1.06214 1.06809 1.07380 1.08600 1.08892 1.10224 1.10845 1.12181 1.12543 1.13233 1.15407 1.15945 1.16932 1.17417 1.17976 1.19597 1.21544 1.23976 1.26569 1.27226 1.36448 1.38453 1.40855 1.41475 1.44056 1.45579 1.47064 1.50779 1.53116 1.74241 1.74725 5.88629 5.88789 5.88814 5.89008 5.90391 5.90551 5.90735 5.90773 5.90831 5.90838 5.92397 5.92447 8.63651 8.64111 8.67288 8.67534 22.29913 22.38818 22.38961 22.45427 22.45704 22.48395 22.48493 22.56365 22.56665 22.56784 22.58349 22.60702 22.60849 22.62816 22.67888 22.72152 22.79127 31.47751 31.48421 31.51375 31.53128 41.55935 41.56960 217.50916 217.51420 217.54883 217.55146 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 Cl Cl Cl Cl O O N N N N 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 -0.049045 -0.061907 -0.049424 -0.061176 -0.273500 -0.277622 -0.184931 -0.185493 -0.522607 -0.509873 0.364688 0.538554 0.256855 -0.410090 -0.320743 -0.406068 -0.322152 -0.464001 0.269054 0.271082 -0.519097 -0.383989 -0.568926 -0.577271 -0.848841 -0.568454 -0.575829 0.263133 0.238208 0.228459 0.279140 0.263145 0.231553 0.229292 0.282115 0.374799 0.344719 0.315313 0.220489 0.230900 0.269611 0.279880 0.315083 0.253515 0.227787 0.223842 0.250046 0.277235 0.279625 0.253799 0.309118 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 Cl Cl Cl Cl O O N N N N C C C C C C C C C C C C C C C C C -0.049045 -0.061907 -0.049424 -0.061176 -0.273500 -0.277622 -0.184931 -0.185493 -0.177887 -0.194560 0.364688 0.538554 0.256855 0.091250 0.186855 0.088631 0.189255 -0.089203 0.269054 0.271082 -0.298608 -0.153089 -0.019435 -0.008672 -0.147165 -0.011595 -0.012912 0.00000 -2.70185860e-01 -2.29202808e+00 -5.11502083e-01 3.62813791e+02 5.77623940e+00 3.25665918e+02 6.11539158e+00 2.32716428e+01 1.52299455e+02 -7.7927 -2.0803 -0.6100 -0.0021 -0.0012 0.0007 4.0586 7.5254 18.7733 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -6.1494 6.9612 18.7627 25.3435 27.0752 29.5846 35.6296 37.9356 65.4702 68.1910 76.5647 77.4427 82.9134 91.8493 96.1759 111.0083 116.4730 142.5997 162.5292 177.2498 194.3944 196.3848 211.1216 211.4783 227.2855 232.7032 240.6921 260.8578 271.9069 299.8636 317.3203 332.5448 348.6201 360.2171 402.0656 407.2463 450.0542 454.6735 469.4247 493.8105 544.0727 556.3068 567.4870 603.5656 622.1061 626.0170 637.0195 682.4166 685.2380 691.3254 694.9192 709.0700 712.3020 727.7764 761.5730 770.7135 780.4049 784.6336 789.2553 797.5309 804.0537 864.7141 872.8717 927.4977 952.3204 971.1865 980.7267 988.1343 997.1660 999.5843 1005.8455 1033.8212 1034.1816 1037.9676 1046.7303 1048.4694 1061.9841 1065.8325 1121.2222 1121.7715 1127.5203 1158.3815 1172.1560 1199.0110 1224.8939 1234.4381 1235.7456 1250.6158 1251.7881 1254.5775 1257.3868 1262.4525 1267.6224 1282.7288 1288.9517 1302.4717 1306.7903 1340.2597 1343.0003 1357.2658 1360.7331 1365.7935 1374.0709 1385.2428 1393.3068 1441.1898 1449.1636 1450.1817 1456.6354 1457.0602 1463.3389 1464.4121 1467.5918 1479.8625 1483.9225 1499.1631 1500.0121 1518.5380 1534.4484 1597.1636 1616.1840 1626.2455 1634.7423 2944.8094 2994.5753 3003.4983 3010.7685 3028.5125 3028.8822 3059.9339 3060.4055 3060.5433 3061.5667 3066.2290 3066.8029 3085.2703 3099.1196 3099.4894 3112.7963 3142.3650 3144.7408 3146.3080 3154.8950 3155.5688 3208.8938 3548.8871 3565.3974 11.8328 11.0586 15.0331 8.4089 15.4905 11.5189 7.8021 8.1787 5.9684 5.4608 4.2379 3.8886 3.3439 3.2851 3.5431 2.6367 3.0448 3.8990 3.9838 6.3202 1.5350 2.7688 4.3779 4.2525 4.1187 4.7217 4.8240 4.6560 4.7028 4.4302 4.0644 3.6291 4.4939 4.9265 4.1577 3.9947 3.5218 2.8408 4.4758 4.1450 1.2703 1.3256 4.6497 5.8750 5.2742 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