Gaussian 09 GINC-KIMIK2019 CBGUSER 000211536 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 409.16029999999967 0 1 AuxInfo=1/0/N:20,21,22,23,24,25,26,27,8,11,9,10,12,13,17,18,19,28,29,15,16,14,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,28.1/rA:50ClClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s6s8;s3s9;s3s10;s4s6;s14;s7;s15s16;s15;s16;s18;s18;s19;s19;s20;s21;s22;s23;s1s24s25;s2s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17167.inp" -scrdir="/scratch/" chk=000211536.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 000211536 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 12 13 14 8 9 10 7 11 14 16 11 30 31 12 32 33 13 34 35 36 37 38 39 40 41 15 17 18 17 19 42 20 21 22 23 24 43 25 44 26 45 27 46 28 47 28 48 29 49 29 50 1.7252 1.7247 1.4416 1.4429 1.2165 1.4968 1.4996 1.5006 1.3415 1.4984 1.4454 1.3324 1.544 1.1115 1.1118 1.538 1.1109 1.1111 1.5363 1.1118 1.1116 1.1165 1.1136 1.1044 1.1039 1.104 1.1042 1.4763 1.3628 1.4737 1.4468 1.4799 1.0928 1.407 1.407 1.4053 1.4047 1.3958 1.0941 1.3963 1.0895 1.3961 1.0897 1.3969 1.0916 1.3969 1.0905 1.3967 1.0899 1.3976 1.0902 1.3967 1.0904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 8 8 9 7 7 11 6 5 5 5 11 11 30 5 5 5 12 12 32 5 5 5 13 13 34 6 6 6 8 8 36 3 3 3 9 9 38 3 3 3 10 10 40 4 4 6 14 14 17 7 7 17 15 15 16 15 15 20 16 16 22 18 18 24 18 18 25 19 19 26 19 19 27 20 20 28 21 21 28 22 22 29 23 23 29 1 1 24 2 2 26 3 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 9 10 10 11 14 14 16 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 8 36 37 36 37 37 9 38 39 38 39 39 10 40 41 40 41 41 6 15 15 17 18 18 17 19 19 16 42 42 20 21 21 22 23 23 24 43 43 25 44 44 26 45 45 27 46 46 28 47 47 28 48 48 29 49 49 29 50 50 24 25 25 26 27 27 112.3189 111.4333 111.0111 109.9472 115.3495 125.1012 119.5234 118.915 106.0929 110.9399 113.5683 109.41 110.4764 106.3555 108.3116 108.4942 112.9941 109.7125 109.747 107.545 108.4509 112.9143 108.5762 109.7726 110.113 106.9918 110.2036 107.7641 110.0625 110.8652 110.3928 107.4807 110.6438 109.0013 102.4468 111.6905 112.1941 110.4578 110.4788 102.4072 108.9811 112.2456 111.856 110.4421 117.7367 128.0341 114.2212 119.8085 117.8514 122.3401 122.0926 117.574 120.3334 119.8409 121.7862 118.3689 120.5017 119.8529 119.6451 119.652 120.1509 120.1971 120.3787 119.8833 119.7287 120.4049 120.242 119.3492 120.0812 120.2171 119.6986 120.0831 119.9264 119.9895 118.8104 120.543 120.6458 118.7637 120.6469 120.5892 118.7854 120.6572 120.557 118.7803 120.5945 120.6251 119.0444 118.9676 121.9875 118.9239 119.0062 122.0698 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 12 12 12 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 14 7 7 7 14 14 14 7 7 11 11 6 6 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 4 4 6 6 14 14 18 18 14 14 17 17 7 7 19 19 7 7 17 17 15 15 21 21 15 15 20 20 16 16 23 23 16 16 22 22 18 18 43 43 18 18 44 44 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 48 22 22 49 49 23 23 50 50 3 3 3 3 3 3 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 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 12 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 11 11 11 11 11 11 14 14 14 14 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 9 38 39 10 40 41 11 30 31 11 30 31 12 32 33 12 32 33 13 34 35 13 34 35 16 16 8 36 37 8 36 37 4 15 4 15 17 19 6 36 37 6 36 37 6 36 37 3 38 39 3 38 39 3 38 39 3 40 41 3 40 41 3 40 41 17 18 17 18 16 42 16 42 20 21 20 21 15 42 15 42 22 23 22 23 24 43 24 43 25 44 25 44 26 45 26 45 27 46 27 46 28 47 28 47 28 48 28 48 29 49 29 49 29 50 29 50 1 25 1 25 1 24 1 24 2 27 2 27 2 26 2 26 58.5812 -64.6109 178.3523 -58.5604 -178.2922 64.7171 144.6055 25.872 -93.8556 -92.4802 148.7863 29.0587 -177.2542 -58.2198 60.9399 59.2246 178.259 -62.5813 176.851 -61.2646 57.2102 -59.3815 62.5029 -179.0223 -178.9501 -0.8183 91.828 -147.0795 -30.1559 -86.4156 34.6769 151.6005 178.746 -0.3117 -3.1943 177.7481 0.896 -179.1175 173.1614 53.9399 -65.0503 -67.1007 173.6779 54.6876 49.6606 -69.5608 171.4489 -57.9214 63.6996 -171.6531 -176.1834 -54.5625 70.0848 65.857 -172.5221 -47.8747 57.9918 171.6044 -63.6014 -65.7952 47.8174 172.6116 176.6655 -69.7219 55.0723 -177.5414 2.4717 1.3997 -178.5873 -1.381 177.8753 178.6054 -2.1383 -39.7882 140.395 140.2252 -39.5916 0.2117 -179.0698 -179.7744 0.9441 -129.4509 50.5852 50.5358 -129.4281 -178.7164 2.3998 1.1008 -177.783 178.8603 -1.8656 -0.9582 178.316 -179.389 1.2526 0.5749 -178.7836 179.3783 -0.9813 -0.5854 179.055 -0.4428 179.8921 178.4427 -1.2224 0.1623 179.9681 -179.1182 0.6876 -0.1614 -179.9494 179.2004 -0.5876 0.182 -179.9395 -179.4581 0.4204 179.8597 -0.3733 -0.4755 179.2915 -179.7196 0.5132 0.4744 -179.2927 179.8452 -0.2477 -0.3667 179.5404 -179.8556 0.2374 0.266 -179.641 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 288 300 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 50 50 50 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= 25200 NPrTT= 126923 LenC2= 18880 LenP2D= 56330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 6.99D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 288 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00226 0.00245 0.00395 0.00508 0.00577 0.00764 0.00779 0.01001 0.01183 0.01234 0.01568 0.01695 0.01744 0.01822 0.01888 0.01966 0.01997 0.02027 0.02032 0.02064 0.02076 0.02081 0.02107 0.02110 0.02119 0.02124 0.02129 0.02131 0.02133 0.02135 0.02137 0.02139 0.02141 0.02408 0.03106 0.04070 0.04262 0.04361 0.04709 0.04894 0.05034 0.05310 0.05454 0.05482 0.05835 0.06223 0.06271 0.08526 0.08668 0.08789 0.08836 0.08970 0.09191 0.10805 0.11607 0.11688 0.12496 0.12705 0.13276 0.14948 0.15140 0.15485 0.15872 0.15999 0.15999 0.16001 0.16009 0.16018 0.16041 0.16102 0.18463 0.19882 0.21755 0.21901 0.22001 0.22037 0.22591 0.22872 0.23047 0.23345 0.23957 0.24513 0.24793 0.24986 0.25000 0.25003 0.25061 0.25236 0.25663 0.26129 0.27543 0.27857 0.28538 0.28844 0.31446 0.31461 0.31960 0.32246 0.32372 0.32425 0.32441 0.32481 0.32493 0.32541 0.32717 0.32727 0.33037 0.33216 0.33244 0.33255 0.33295 0.33596 0.34337 0.34531 0.34639 0.34761 0.34777 0.34807 0.34840 0.34855 0.34969 0.35455 0.35778 0.36833 0.38001 0.38248 0.38876 0.41111 0.41461 0.41733 0.41898 0.44481 0.45044 0.45465 0.45958 0.46062 0.46103 0.46342 0.47834 0.49160 0.51576 0.54709 0.57494 0.92205 RFO step: Lambda=-1.02752906D-07. 1 2 3 0.00152559 0.00000106 0.00000000 0.00000063 0.00000003 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 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 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0.00002 0.00000 0.00002 0.00000 -0.00008 -0.00006 -0.00003 -0.00001 0.00003 -0.00006 0.00023 0.00013 0.00000 -0.00002 -0.00005 -0.00008 -0.00005 0.00003 -0.00003 0.00005 0.00009 0.00000 0.00007 -0.00002 0.00004 0.00005 0.00013 0.00015 -0.00005 -0.00007 -0.00003 -0.00005 3.44134 3.44219 2.78212 2.78475 2.40783 2.79095 2.80680 2.81105 2.58566 2.80111 2.70923 2.55739 2.92945 2.08947 2.10760 2.90761 2.09078 2.11404 2.90406 2.11364 2.08849 2.08014 2.07799 2.10063 2.08359 2.08328 2.10018 2.79229 2.63645 2.80507 2.71319 2.81196 2.06599 2.69332 2.69460 2.68552 2.68861 2.66493 2.06281 2.66088 2.06991 2.66668 2.06877 2.66078 2.06627 2.65946 2.06660 2.66344 2.06665 2.65934 2.06650 2.66407 2.06671 1.91468 1.99442 1.97272 1.92567 2.00366 2.22031 2.05819 2.04647 1.91789 1.90530 1.95929 1.89639 1.90510 1.87854 1.90999 1.90444 1.95165 1.90874 1.90107 1.88751 1.91606 1.93630 1.91427 1.90639 1.91446 1.87592 1.94555 1.87647 1.87941 1.91680 1.92233 1.92250 1.94136 1.91490 1.84176 1.90783 1.94124 1.91591 1.93919 1.84032 1.91449 1.94105 1.91207 1.91564 2.07512 2.21456 1.99350 2.05856 2.10149 2.12311 2.11285 2.02467 2.14557 2.13408 2.07852 2.06947 2.12622 2.09764 2.05918 2.12340 2.09478 2.06498 2.11255 2.08305 2.08748 2.12152 2.09749 2.06352 2.11469 2.10886 2.05945 2.11535 2.07228 2.09555 2.07986 2.10133 2.10199 2.07160 2.10835 2.10315 2.07487 2.10592 2.10238 2.07508 2.10682 2.10127 2.08348 2.07823 2.12140 2.08037 2.08145 2.12137 1.01390 -1.09917 3.12107 -1.00814 -3.11300 1.10856 2.57824 0.50012 -1.58135 -1.48332 2.72175 0.64028 -3.02610 -0.93818 1.14912 1.01149 3.09941 -1.09647 3.01513 -1.15930 0.91042 -1.01072 1.09803 -3.11544 -3.11989 -0.02851 1.59339 -2.58815 -0.51697 -1.50295 0.59870 2.66988 -3.11720 0.02722 -0.02720 3.11723 0.00082 -3.12594 2.99599 0.91819 -1.20212 -1.20362 3.00177 0.88146 0.84035 -1.23745 2.92543 -1.01907 1.09814 -3.06665 -3.10434 -0.98713 1.13126 1.11937 -3.04660 -0.92821 1.01079 3.05508 -1.10732 -1.11592 0.92837 3.04915 3.11539 -1.12350 0.99727 -3.13733 -0.00110 0.00116 3.13739 -0.02594 3.06401 3.12108 -0.07215 -0.46077 2.69955 2.67525 -0.44761 0.02613 -3.06408 -3.13134 0.06163 -2.87350 0.26161 0.28323 -2.86484 -3.09871 0.05788 0.02455 -3.10204 3.10447 -0.07662 -0.01910 3.08300 -3.14102 0.02187 0.00694 -3.11334 -3.14098 0.00150 -0.00566 3.13683 -0.01223 3.13476 3.11432 -0.02187 0.00136 3.12907 -3.10148 0.02624 -0.00247 -3.13755 3.11840 -0.01668 -0.00006 -3.13571 3.14062 0.00498 -3.13488 -0.00643 0.00132 3.12977 3.14028 0.01179 0.01252 -3.11597 3.13868 -0.00352 -0.00942 3.13157 -3.13742 0.00477 -0.00176 3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000076 0.000014 0.006899 0.001526 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.461776e-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 1 2 3 3 4 5 5 5 6 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 15 15 16 16 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 25 26 26 27 27 28 29 12 13 14 8 9 10 7 11 14 16 11 30 31 12 32 33 13 34 35 36 37 38 39 40 41 15 17 18 17 19 42 20 21 22 23 24 43 25 44 26 45 27 46 28 47 28 48 29 49 29 50 1.8209 1.8214 1.4722 1.4736 1.2741 1.4769 1.4853 1.4876 1.3682 1.4823 1.4337 1.3533 1.5502 1.1057 1.1153 1.5386 1.1064 1.1187 1.5368 1.1185 1.1052 1.1008 1.0996 1.1116 1.1026 1.1024 1.1114 1.4777 1.3952 1.4843 1.4358 1.488 1.0933 1.4253 1.4259 1.4211 1.4228 1.4102 1.0916 1.408 1.0954 1.4112 1.0948 1.408 1.0934 1.4073 1.0936 1.4095 1.0936 1.4073 1.0936 1.4098 1.0937 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 8 8 9 7 7 11 6 5 5 5 11 11 30 5 5 5 12 12 32 5 5 5 13 13 34 6 6 6 8 8 36 3 3 3 9 9 38 3 3 3 10 10 40 4 4 6 14 14 17 7 7 17 15 15 16 15 15 20 16 16 22 18 18 24 18 18 25 19 19 26 19 19 27 20 20 28 21 21 28 22 22 29 23 23 29 1 1 24 2 2 26 3 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 9 10 10 11 14 14 16 11 30 31 30 31 31 12 32 33 32 33 33 13 34 35 34 35 35 8 36 37 36 37 37 9 38 39 38 39 39 10 40 41 40 41 41 6 15 15 17 18 18 17 19 19 16 42 42 20 21 21 22 23 23 24 43 43 25 44 44 26 45 45 27 46 46 28 47 47 28 48 48 29 49 49 29 50 50 24 25 25 26 27 27 109.7032 114.2706 113.0282 110.3352 114.8028 127.2165 117.9223 117.254 109.8913 109.1649 112.258 108.6541 109.1539 107.6311 109.4314 109.1144 111.8189 109.3654 108.9241 108.1495 109.7845 110.9397 109.6791 109.2265 109.6913 107.4826 111.4703 107.5148 107.6791 109.8289 110.1415 110.1499 111.2313 109.7173 105.5231 109.3122 111.2235 109.773 111.1055 105.441 109.6929 111.2181 109.5512 109.7584 118.8995 126.8815 114.2188 117.9427 120.3998 121.6567 121.0568 116.0101 122.9272 122.2772 119.0989 118.5594 121.8221 120.1932 117.9766 121.6666 120.0196 118.3128 121.0432 119.3441 119.6072 121.5544 120.1868 118.2216 121.163 120.8307 117.9954 121.201 118.7304 120.0686 119.1728 120.3911 120.4354 118.7014 120.7967 120.497 118.8866 120.6575 120.4548 118.8979 120.7098 120.3914 119.3825 119.0769 121.5363 119.2005 119.2623 121.5372 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 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 13 13 13 12 12 12 9 9 9 10 10 10 8 8 8 10 10 10 8 8 8 9 9 9 11 14 7 7 7 14 14 14 7 7 11 11 6 6 5 5 5 30 30 30 31 31 31 5 5 5 32 32 32 33 33 33 5 5 5 34 34 34 35 35 35 4 4 6 6 14 14 18 18 14 14 17 17 7 7 19 19 7 7 17 17 15 15 21 21 15 15 20 20 16 16 23 23 16 16 22 22 18 18 43 43 18 18 44 44 19 19 45 45 19 19 46 46 20 20 47 47 21 21 48 48 22 22 49 49 23 23 50 3 3 3 3 3 3 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 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 12 12 12 13 13 13 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 7 7 11 11 11 11 11 11 14 14 14 14 16 16 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 9 38 39 10 40 41 11 30 31 11 30 31 12 32 33 12 32 33 13 34 35 13 34 35 16 16 8 36 37 8 36 37 4 15 4 15 17 19 6 36 37 6 36 37 6 36 37 3 38 39 3 38 39 3 38 39 3 40 41 3 40 41 3 40 41 17 18 17 18 16 42 16 42 20 21 20 21 15 42 15 42 22 23 22 23 24 43 24 43 25 44 25 44 26 45 26 45 27 46 27 46 28 47 28 47 28 48 28 48 29 49 29 49 29 50 29 50 1 25 1 25 1 24 1 24 2 27 2 27 2 26 2 58.1011 -62.972 178.8302 -57.7641 -178.3668 63.5105 147.6702 28.6016 -90.6548 -85.0382 155.8932 36.6368 -173.3863 -53.7565 65.8382 57.9505 177.5803 -62.825 172.761 -66.4181 52.1671 -57.9039 62.917 -178.4978 -178.7639 -1.6231 91.2757 -148.3033 -29.6363 -86.1476 34.2734 152.9404 -178.608 1.5474 -1.5455 178.6099 0.0425 -179.1013 171.6522 52.6003 -68.8861 -68.9664 171.9817 50.4953 48.1417 -70.9102 167.6035 -58.3926 62.9177 -175.7073 -177.8679 -56.5576 64.8174 64.1272 -174.5625 -53.1875 57.9082 175.0372 -63.4494 -63.9415 53.1874 174.7008 178.4948 -64.3763 57.1371 -179.7543 -0.0722 0.0756 179.7577 -1.4916 175.545 178.8305 -4.1329 -26.2882 154.7684 153.3819 -25.5615 1.5001 -175.5519 -179.4167 3.5313 -164.562 15.0566 16.3119 -164.0695 -177.5536 3.3059 1.4123 -177.7282 177.8814 -4.3788 -1.102 176.6378 -179.9715 1.2608 0.4036 -178.3641 -179.9601 0.0879 -0.3288 179.7192 -0.7019 179.6083 178.4363 -1.2534 0.0826 179.2864 -177.7002 1.5036 -0.1437 -179.7648 178.6579 -0.9633 -0.0037 -179.6618 179.9477 0.2896 -179.6121 -0.3703 0.0774 179.3193 179.9197 0.6756 0.7134 -178.5308 179.8309 -0.2047 -0.5472 179.4172 -179.7582 0.2775 -0.099 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 409.16029999999967 AuxInfo=1/0/N:20,21,22,23,24,25,26,27,8,11,9,10,12,13,17,18,19,28,29,15,16,14,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,28.1/rA:50ClClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s6s8;s3s9;s3s10;s4s6;s14;s7;s15s16;s15;s16;s18;s18;s19;s19;s20;s21;s22;s23;s1s24s25;s2s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 12.873271 0.000000 12.805873 13.247718 0.000000 6.654546 10.000166 6.662888 0.000000 10.809290 10.612120 2.853818 4.334604 0.000000 8.212168 8.034733 6.575967 2.281616 3.767510 0.000000 8.812293 6.707760 7.386228 3.531517 4.533243 1.341475 0.000000 9.721063 9.455789 4.262706 3.379341 1.496801 2.495433 3.236124 0.000000 11.955039 10.905288 2.450979 5.667575 1.499590 4.906883 5.427256 2.475805 0.000000 10.441077 11.880820 2.448140 4.225771 1.500607 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AuxInfo=1/0/N:20,21,22,23,24,25,26,27,8,11,9,10,12,13,17,18,19,28,29,15,16,14,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,28.1/rA:50ClClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s6s8;s3s9;s3s10;s4s6;s14;s7;s15s16;s15;s16;s18;s18;s19;s19;s20;s21;s22;s23;s1s24s25;s2s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.193793 0.000000 13.037895 13.422158 0.000000 6.891967 10.248562 6.599209 0.000000 11.021925 10.730712 2.900715 4.280933 0.000000 8.401067 8.182431 6.631613 2.333340 3.789139 0.000000 9.013360 6.826799 7.463932 3.624744 4.565109 1.368249 0.000000 9.960185 9.573246 4.317466 3.355051 1.476903 2.506446 3.253781 0.000000 12.157631 11.074763 2.485041 5.603765 1.485286 4.953169 5.496466 2.488109 0.000000 10.658815 11.989707 2.482746 4.121670 1.487577 4.439515 5.495234 2.472447 2.440205 0.000000 9.469037 9.053287 5.282866 2.750623 2.478333 1.482297 2.402272 1.550159 3.759133 3.215977 0.000000 13.317213 12.310298 1.472213 6.680254 2.468609 6.200728 6.797790 3.818543 1.538637 2.867710 4.853770 0.000000 11.982091 13.131221 1.473600 5.514778 2.474291 5.806446 6.799255 3.810895 2.874130 1.536765 4.455474 2.408684 0.000000 7.024338 8.988780 7.156778 1.274140 4.514403 1.433679 2.510068 3.293066 5.753664 4.757771 2.498587 6.980444 6.197783 0.000000 6.135802 8.404704 8.567469 2.463094 5.884115 2.444797 2.879174 4.553421 7.023664 6.189234 3.812482 8.334087 7.654388 1.477664 0.000000 8.370904 6.135673 8.712809 4.123311 5.815287 2.323648 1.353285 4.425460 6.711841 6.663026 3.647692 8.072686 8.034532 2.855949 2.479368 0.000000 6.947053 7.031138 9.212765 3.668437 6.383702 2.720580 2.428480 4.967844 7.394890 6.965603 4.202005 8.768227 8.415334 2.462118 1.395161 1.435759 0.000000 4.652155 9.442935 9.451136 3.004844 6.957115 3.825112 4.363336 5.706688 8.115023 7.015868 5.065272 9.390516 8.471814 2.570326 1.484341 3.845216 2.514651 0.000000 9.390521 4.647787 9.718651 5.607684 6.837048 3.667449 2.410739 5.497765 7.555689 7.854310 4.808422 8.909502 9.162833 4.343031 3.851701 1.488004 2.568687 5.082741 0.000000 4.107316 10.748082 9.386072 2.890889 7.146179 4.440910 5.268841 6.094018 8.403395 6.918117 5.419018 9.536433 8.275669 3.037297 2.542768 4.993851 3.775969 1.425265 6.318204 0.000000 4.100436 9.328768 10.630007 4.361109 8.117075 4.941060 5.214810 6.793028 9.164872 8.244185 6.271728 10.515579 9.734150 3.831870 2.523003 4.399426 2.982468 1.425948 5.360324 2.443667 0.000000 9.241854 4.104792 10.968324 6.526978 8.094678 4.851176 3.711177 6.701268 8.764346 9.068393 6.102216 10.171008 10.432238 5.258505 4.421757 2.540454 3.033890 5.366947 1.421100 6.713520 5.265664 0.000000 10.733780 4.104300 9.626262 6.374922 6.828914 4.172304 2.811661 5.659553 7.423805 8.006300 4.970972 8.667381 9.167501 5.173753 4.990098 2.521261 3.834966 6.325988 1.422768 7.468563 6.731346 2.441660 0.000000 2.794811 11.779860 10.491952 4.185255 8.410790 5.846283 6.641968 7.406734 9.643646 8.055772 6.801832 10.747419 9.368198 4.436006 3.835438 6.260899 4.946929 2.468403 7.504779 1.410204 2.822038 7.729220 8.721809 0.000000 2.792308 10.494449 11.621392 5.314342 9.252378 6.237013 6.599319 7.993117 10.314865 9.223757 7.502189 11.627046 10.683346 5.017403 3.824437 5.796293 4.370156 2.473324 6.714759 2.832109 1.408049 6.505315 8.096712 2.458091 0.000000 10.435695 2.792648 11.996607 7.903033 9.157451 6.107835 4.866749 7.816855 9.710513 10.233079 7.256046 11.088535 11.544648 6.630808 5.829732 3.836687 4.438646 6.745802 2.467052 8.093184 6.548073 1.411152 2.826504 9.067992 7.713711 0.000000 11.783998 2.795588 10.771548 7.774215 8.049327 5.577333 4.213666 6.935134 8.508479 9.295156 6.324710 9.714966 10.404760 6.560580 6.272199 3.821542 5.021902 7.534015 2.466238 8.731501 7.781317 2.826578 1.408013 9.930954 9.102850 2.458334 0.000000 1.820920 11.648813 11.543607 5.223304 9.365902 6.597181 7.192952 8.244144 10.515434 9.124072 7.710483 11.717061 10.502668 5.239968 4.314975 6.578621 5.166469 2.831236 7.656749 2.429822 2.423933 7.622645 8.979323 1.407328 1.409481 8.884837 10.078464 0.000000 11.631223 1.821389 11.890630 8.428926 9.119857 6.390197 5.046560 7.899982 9.579991 10.316254 7.331325 10.866466 11.514663 7.167861 6.604991 4.314306 5.244476 7.694658 2.826405 8.986494 7.683724 2.427024 2.426635 10.065941 8.916517 1.407276 1.409799 10.017891 0.000000 10.492366 8.834737 4.802398 4.167842 2.115658 2.819170 3.097889 1.105699 2.538802 3.382381 2.173023 4.000799 4.577648 3.821780 4.861140 4.226220 4.989507 6.117103 5.061884 6.716011 7.055970 6.239504 5.096067 8.041491 8.327033 7.238603 6.269688 8.745939 7.234266 0.000000 9.166295 9.958478 4.644154 2.882893 2.161717 2.668001 3.578769 1.115314 3.038132 2.613149 2.186654 4.387571 4.109370 2.982661 4.168067 4.523373 4.773838 5.130083 5.716928 5.475029 6.161578 6.775730 6.126066 6.708204 7.280267 7.976845 7.425887 7.502021 8.242965 1.792635 0.000000 12.566352 10.265130 3.432550 6.031254 2.122820 4.949238 5.215096 2.695665 1.106381 3.397527 3.859364 2.172655 3.863502 5.950989 7.115811 6.416967 7.276711 8.326902 7.069002 8.777800 9.308073 8.274052 6.785441 10.071808 10.537053 9.102626 7.761625 10.866874 8.858860 2.303441 3.422011 0.000000 11.947540 11.424370 2.768190 5.736521 2.166275 5.314608 5.893613 2.835050 1.118713 2.747348 4.311728 2.176099 3.309506 5.936347 7.124045 6.992089 7.550367 8.102881 7.866488 8.400252 9.059665 8.968575 7.875786 9.565001 10.148910 9.941679 8.958153 10.364230 9.921270 2.840252 2.991826 1.801858 0.000000 10.322913 12.348207 2.768109 4.199410 2.157131 4.800965 5.880735 2.806980 2.735475 1.118503 3.809803 3.300555 2.178248 4.909152 6.244671 6.930943 7.095627 6.927643 8.157211 6.816870 8.063625 9.269802 8.444577 7.858609 8.964820 10.467750 9.736190 8.858884 10.659546 3.638306 2.518368 3.749567 2.567055 0.000000 9.920670 11.918777 3.432948 3.369119 2.131086 4.018164 5.215965 2.671436 3.400736 1.105166 2.891991 3.862299 2.174301 4.152397 5.610394 6.329171 6.499068 6.357704 7.614593 6.124390 7.663849 8.824286 7.855147 7.252015 8.597376 10.047576 9.199091 8.399824 10.195539 3.738132 2.740494 4.233852 3.760231 1.793083 0.000000 9.210875 9.966653 5.140163 2.379002 2.672041 2.095472 3.250180 2.184566 4.128700 2.902059 1.100768 4.995886 4.059498 2.585304 4.019523 4.373361 4.679132 5.069114 5.634523 5.128984 6.398322 6.895525 5.865714 6.459193 7.512276 8.100566 7.235148 7.518626 8.227870 3.082836 2.590456 4.464234 4.688155 3.581185 2.239729 0.000000 10.350117 8.620041 5.504070 3.751363 2.805850 2.096750 2.468064 2.187708 3.911723 3.785352 1.099619 4.870826 4.775737 3.354739 4.514905 3.801340 4.641001 5.861238 4.707122 6.284414 7.028099 6.093166 4.560346 7.683831 8.306244 7.107771 5.835084 8.572180 6.979702 2.448860 3.092941 3.783589 4.665804 4.545015 3.564393 1.804101 0.000000 13.703229 12.119303 2.123052 6.901737 2.736119 6.235400 6.756495 4.078954 2.175859 3.276734 4.814471 1.111609 2.682337 7.138763 8.511810 8.083078 8.876500 9.644807 8.854339 9.791815 10.822447 10.179578 8.476152 11.050836 11.976335 11.046397 9.485589 12.063584 10.717481 4.252794 4.849947 2.479966 3.095070 3.986584 4.079472 4.929344 4.607692 0.000000 14.165002 12.759585 2.062026 7.638498 3.435642 7.097794 7.600342 4.663077 2.193485 3.851699 5.811889 1.102587 3.335654 7.898833 9.202984 8.842595 9.579811 10.262299 9.591012 10.461258 11.325071 10.810161 9.299896 11.656990 12.439165 11.660323 10.262858 12.576831 11.395710 4.668434 5.167535 2.558183 2.483053 4.088958 4.894983 6.039008 5.802631 1.811251 0.000000 11.951443 14.086423 2.062009 5.833228 3.439741 6.500591 7.600197 4.648679 3.853794 2.191640 5.236899 3.334363 1.102423 6.687895 8.128427 8.780192 9.019574 8.786948 9.987812 8.426925 10.056525 11.224250 10.084103 9.403065 10.893233 12.390571 11.357676 10.582409 12.433389 5.496030 4.755551 4.894090 4.091651 2.485884 2.557631 4.687718 5.665488 3.670108 4.112945 0.000000 12.377022 12.984211 2.123763 5.753835 2.750336 5.841249 6.767460 4.080662 3.291851 2.177126 4.410338 2.686757 1.111364 6.361129 7.836334 8.053190 8.526940 8.733988 9.125669 8.538421 10.050336 10.457154 9.010277 9.680529 11.042705 11.526140 10.219351 10.859300 11.401426 4.822851 4.600653 4.086634 4.001742 3.098326 2.490011 3.956208 4.513899 2.479126 3.671861 1.810754 0.000000 6.644416 6.772495 10.288293 4.590630 7.464090 3.811152 3.397513 6.035306 8.440842 8.036151 5.292050 9.835586 9.496119 3.458846 2.150645 2.181165 1.093273 2.724513 2.783098 4.067666 2.680755 2.718030 4.165012 5.017957 3.974227 4.054414 5.142762 4.961907 5.078011 6.002962 5.797617 8.290341 8.556353 8.124001 7.558553 5.750562 5.691294 9.952194 10.625420 10.080579 9.616031 0.000000 4.962893 11.050609 8.604464 2.220625 6.473161 4.076698 5.099081 5.567942 7.804857 6.134327 4.822079 8.829487 7.415315 2.711460 2.761024 5.094422 4.090685 2.178949 6.505359 1.091594 3.434864 7.108960 7.511916 2.168250 3.923424 8.500290 8.839828 3.418796 9.257884 6.319753 5.024084 8.250333 7.880145 6.120892 5.256774 4.354228 5.694168 9.037375 9.798156 7.530806 7.625758 4.604607 0.000000 4.946404 8.468015 10.881422 4.896539 8.268651 5.010497 5.015758 6.864891 9.208830 8.571751 6.413660 10.629751 10.089956 4.142646 2.745176 4.021941 2.704263 2.191768 4.754523 3.443534 1.095350 4.455645 6.167572 3.916577 2.154311 5.675373 7.105826 3.408757 6.878893 6.955043 6.285606 9.232610 9.089433 8.396224 8.092351 6.718456 7.087168 10.937199 11.382910 10.505447 10.406255 2.160668 4.351067 0.000000 8.327799 4.946691 11.254654 6.353143 8.392138 5.016968 4.089659 6.944979 9.114911 9.237153 6.386273 10.563490 10.668773 5.127503 4.053722 2.782644 2.733670 4.748157 2.193779 6.137353 4.416844 1.094754 3.444711 7.026460 5.579559 2.154102 3.920840 6.773612 3.408734 6.577955 6.847055 8.725867 9.220709 9.336115 8.944412 7.098468 6.552547 10.656993 11.220843 11.386084 10.773429 2.106972 6.676150 3.521532 0.000000 11.034094 4.968250 8.776719 6.031082 6.036880 3.732072 2.457732 4.999545 6.646261 7.250802 4.256968 7.799853 8.317613 4.930236 5.057618 2.712900 4.121916 6.485693 2.171507 7.494599 7.100524 3.429357 1.093422 8.821297 8.487767 3.919896 2.172745 9.241527 3.421877 4.469076 5.623566 6.003023 7.210514 7.789633 7.120384 5.151602 3.679377 7.527766 8.459925 9.263025 8.086941 4.681330 7.379619 6.668778 4.348157 0.000000 2.926415 12.774631 10.644955 4.611044 8.773938 6.504827 7.418157 7.911053 10.042246 8.249629 7.301579 11.035830 9.456224 5.093662 4.718451 7.157731 5.902100 3.459265 8.447760 2.178317 3.915620 8.745527 9.610583 1.093610 3.446678 10.090719 10.851719 2.176197 11.048776 8.647531 7.214899 10.561310 9.973678 8.051336 7.386776 6.810952 8.195131 11.333520 11.967093 9.372781 9.760662 6.039131 2.502855 5.010007 8.078600 9.634170 0.000000 2.922464 10.613112 12.543790 6.340249 10.158025 7.116773 7.350580 8.859210 11.154574 10.180930 8.426130 12.508786 11.659639 5.970673 4.702589 6.429734 5.034510 3.465353 7.178385 3.925574 2.180703 6.761206 8.591230 3.446702 1.093634 7.853978 9.483594 2.178814 9.140614 9.109028 8.131723 11.331094 10.940520 9.880142 9.602019 8.507757 9.205715 12.885423 13.281358 11.883450 12.045973 4.461149 5.016725 2.486213 5.748154 9.090621 4.346345 0.000000 10.532565 2.922742 12.963278 8.676178 10.127558 7.024363 5.840379 8.755679 10.664496 11.169581 8.233437 12.072148 12.516148 7.415166 6.470648 4.720355 5.097489 7.212680 3.458892 8.583627 6.806581 2.181964 3.920025 9.436818 7.847051 1.093558 3.447035 9.095550 2.176315 8.179960 8.834541 10.067911 10.833019 11.344946 10.976801 9.057840 8.144835 12.071110 12.623788 13.338806 12.536710 4.521286 9.099249 5.859146 2.482828 5.013424 10.485394 7.836555 0.000000 12.802103 2.925522 10.902051 8.469775 8.303073 6.197578 4.862924 7.330675 8.667448 9.615801 6.742944 9.763988 10.607225 7.305593 7.165898 4.699913 5.978936 8.481248 3.458785 9.626494 8.808105 3.920221 2.179780 10.864549 10.143083 3.446326 1.093670 11.079095 2.178006 6.622116 7.945255 7.841506 9.198932 10.133102 9.575159 7.655844 6.103028 9.442231 10.263268 11.604041 10.344316 6.175520 9.654490 8.165109 5.014400 2.514396 11.752185 10.553162 4.345889 0.000000 0.0883522 0.0852639 0.0443859 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= 308 309 309 309 309 MxSgAt= 50 MxSgA2= 50. 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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 50 50 50 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= 25200 NPrTT= 126923 LenC2= 18768 LenP2D= 55931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 6.98D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 308 309 309 309 309 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2083.51540076142 -2083.31579136759 0.199609393822 -2083.77666055427 -0.460869186678 -2083.89093969907 -0.114279144799 -2083.99255065279 -0.101610953723 -2084.00729078944 -0.014740136643 -2084.00916948804 -0.001878698607 -2084.00947074364 -0.000301255597 -2084.00954100568 -0.000070262040 -2084.00954482526 -0.000003819576 -2084.00969713823 -0.000152312976 -2084.00970766798 -0.000010529749 -2084.00970316287 0.000004505108 -2084.00970840828 -0.000005245406 -2084.00970859545 -0.000000187173 -2084.00970860250 -0.000000007048 -2084.00970860304 -0.000000000542 -2084.00970860321 -0.000000000166 -2084.00970860312 0.000000000091 -2084.00970860 19 2.076924122676e+03 -1.044585008858e+04 3.510354212478e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 939524096 MDV= 939276051 LenX= 939276051 LenY= 939154506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -2.79103354e-01 7.51601943e-01 7.46567312e-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 17 17 8 8 7 7 7 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 -0.033413159 -0.029828466 0.007834145 -0.007885990 0.045423390 0.000971266 0.011903118 -0.011141569 0.010314552 0.016867997 -0.076044846 -0.003425675 -0.004313268 -0.000158234 0.019700877 0.002099982 -0.009582021 -0.004779044 0.011133193 0.020906305 -0.005149785 0.004576098 0.001726108 -0.009162661 0.002836080 0.006240279 -0.009864208 -0.001942944 0.001476650 -0.013660221 -0.008265950 -0.003565282 -0.005513297 0.004351340 0.004816813 0.009117880 -0.003215976 -0.010097448 0.002076155 -0.006235314 0.065162370 -0.001003928 0.002770540 -0.022940117 -0.000564022 -0.016183456 -0.001916824 0.005015467 0.008484404 0.026069594 0.003000147 0.008768946 0.006998744 -0.001436794 0.004247156 -0.012241732 -0.000787204 0.007138751 -0.005197818 -0.007374059 -0.002749656 0.004691408 0.002111551 -0.004121225 -0.002737604 0.002095749 0.005180312 -0.001478545 -0.004868080 0.002542245 -0.004122388 -0.005490368 -0.003264667 0.004877942 0.005667230 -0.003956552 0.000745433 0.006806018 0.004176327 0.001117998 -0.006706834 0.015730492 0.013882962 -0.003876126 0.003468882 -0.021892340 0.000103477 0.002280498 -0.002303361 -0.003759524 0.001073799 -0.002875752 -0.000945305 -0.000006581 -0.002621706 -0.000464099 -0.000962678 -0.003198902 0.002339885 0.000884582 0.001688923 0.003737978 0.002601714 0.000850481 0.001841198 -0.000873769 0.005938072 0.007690628 -0.007520811 -0.002274862 0.007056164 -0.001370326 0.005792108 -0.002984486 -0.001118161 0.007417829 -0.001276197 -0.005736201 -0.000898216 -0.004866212 -0.003922762 0.000553191 -0.005286701 -0.001564500 -0.000583453 -0.000887961 -0.001426618 0.000338123 0.000925611 0.000855691 0.003122671 0.002354664 -0.000911449 -0.002229625 0.002964262 0.000600102 -0.001596019 -0.000916771 -0.000843846 -0.001974385 -0.000970828 -0.002058477 -0.000321219 0.002030895 -0.000909809 0.001905112 0.001767422 0.000201893 0.002080230 -0.001502830 0.076044846 0.011756391 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -2084.03584785956 -2084.03588902111 -0.000041161547 -2084.03588877009 0.000000251016 -2084.03588920743 -0.000000437340 -2084.03588924745 -0.000000040024 -2084.03588926090 -0.000000013449 -2084.03588926226 -0.000000001361 -2084.03588926234 -0.000000000079 -2084.03588926227 0.000000000072 -2084.03588926 9 2.075757664446e+03 -1.038752318293e+04 3.481691804092e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 386138 IEndB= 386138 NGot= 939524096 MDV= 939276051 LenX= 939276051 LenY= 939154506 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 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V V V V V V V V V V V V V V V V V V -100.712841 -100.711801 -18.758351 -18.750472 -14.101637 -14.063988 -14.000456 -10.021712 -9.980813 -9.980123 -9.974473 -9.959737 -9.947462 -9.944663 -9.943641 -9.943121 -9.940108 -9.938867 -9.935869 -9.935347 -9.934209 -9.933686 -9.933565 -9.933009 -9.929822 -9.928594 -9.926593 -9.924642 -9.922581 -9.191851 -9.190813 -7.017593 -7.016529 -7.003951 -7.003488 -7.002963 -7.002430 -0.990855 -0.941918 -0.931748 -0.847065 -0.827695 -0.822740 -0.811026 -0.786447 -0.771241 -0.754946 -0.711395 -0.704810 -0.702174 -0.699879 -0.690008 -0.678453 -0.641974 -0.617475 -0.607032 -0.588333 -0.579777 -0.573043 -0.567375 -0.552185 -0.544623 -0.506885 -0.504166 -0.502440 -0.470541 -0.466052 -0.447078 -0.440773 -0.436351 -0.434057 -0.430472 -0.427172 -0.425424 -0.422627 -0.421147 -0.413148 -0.401792 -0.399991 -0.396519 -0.395050 -0.388958 -0.377625 -0.370380 -0.366797 -0.363238 -0.354661 -0.353278 -0.347623 -0.346094 -0.344737 -0.337746 -0.333119 -0.330435 -0.326542 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5.898225 5.900027 5.901507 8.796277 8.804473 22.234245 22.364180 22.443118 22.460077 22.500890 22.529424 22.548487 22.548655 22.549814 22.560375 22.582968 22.593470 22.605056 22.641171 22.650798 22.656864 22.677268 22.682952 22.700605 22.734593 22.763755 22.766929 31.435662 31.524988 31.543579 41.523086 41.568349 217.697927 217.706867 137.016885 137.016883 29.118347 29.117298 22.045535 22.045552 22.049458 15.955155 15.956469 15.956439 15.952835 15.953146 15.951965 15.954003 15.954169 15.956522 15.958508 15.958526 15.954286 15.954644 15.954165 15.954652 15.954533 15.957866 15.954416 15.954246 15.957704 15.953997 15.957337 21.398099 21.398093 20.479091 20.479109 20.497474 20.497653 20.497409 20.497685 2.071641 2.487268 2.386909 1.817791 1.759335 1.824724 2.019349 2.085456 2.240198 2.040973 1.751192 1.618761 1.620230 1.515723 1.901070 1.952713 1.683932 1.893846 1.663498 1.539369 1.443186 1.602449 1.639291 1.616814 1.541077 1.291381 1.300437 1.325966 1.454998 1.251876 1.506717 1.338686 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1.490416 1.879098 1.614272 1.853609 1.910127 1.739270 1.681619 1.957909 1.717849 1.789972 1.632845 1.452905 1.663853 1.703806 1.868450 1.942379 2.095638 1.883093 2.216744 1.758467 1.907362 1.716251 1.838462 2.345799 2.378878 1.797564 2.378955 2.007666 1.978672 2.265367 1.997928 2.343913 1.857150 1.785045 1.808714 1.846390 2.351151 2.256804 1.996195 2.201811 1.943494 2.428011 2.360747 2.277702 2.420114 1.972315 2.780301 2.349214 2.281237 2.777605 2.638509 2.777386 2.445654 2.470499 2.718069 2.901646 2.391552 2.264770 2.303110 2.327320 3.081548 3.022028 2.382743 2.390984 2.427413 2.542488 2.578282 2.471590 2.490726 2.508389 2.611458 2.806825 2.806005 2.560280 2.456604 2.599582 2.659136 2.836505 2.744949 2.731937 2.870407 2.783556 2.737365 2.746435 2.822904 2.850291 2.788497 2.889012 2.991068 3.031336 2.859048 2.998933 2.928742 2.944577 2.951961 3.002222 3.006776 3.010272 2.938076 2.771814 3.222470 2.794692 2.772809 3.506696 2.897885 2.967050 2.675109 2.817573 2.698532 2.751713 2.852864 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 0.74383 1.22402 0.97464 1.01031 1.08886 0.92801 1.79102 1.79451 1.80197 0.22830 0.22795 0.22771 0.77315 0.81851 0.90972 0.74137 0.80305 0.96061 0.74383 1.22402 0.97463 1.01032 1.08861 0.92838 1.80272 1.78219 1.80260 0.22738 0.22887 0.22772 0.92217 0.66207 0.91702 0.96180 0.56936 0.97564 1.13243 0.85935 0.95021 0.90146 1.16736 0.99829 1.23446 0.37605 0.22388 0.40330 1.13251 0.85918 0.96929 0.87131 1.26848 1.04601 1.06521 0.42616 0.24641 0.40157 1.15938 0.83094 0.82802 0.74700 0.91080 0.93713 1.16772 0.08040 0.07627 0.36038 1.15936 0.83083 0.83881 0.73895 1.00254 0.91991 1.09748 0.18215 0.04000 0.39579 1.15993 0.82998 0.89992 0.81354 1.08247 0.88901 0.88521 0.16662 0.03908 0.26797 1.17434 0.81420 0.73547 0.62687 0.81868 0.93188 0.88185 0.04317 0.18777 0.13051 1.17434 0.81421 0.73500 0.60812 0.83248 0.92462 0.87616 0.05004 0.18150 0.15587 1.17432 0.81419 0.73418 0.61379 0.91228 0.78642 0.93968 0.09827 0.06188 0.20739 1.17434 0.81409 0.74130 0.63027 0.73962 0.98090 0.91279 0.04270 0.21253 0.12999 1.17441 0.81415 0.74473 0.60997 0.91791 0.71122 0.95655 0.13787 0.05891 0.18532 1.17441 0.81415 0.74461 0.61326 0.78699 0.93835 0.86120 0.06340 0.18250 0.13880 1.17447 0.81384 0.77952 0.27879 0.88684 0.83799 0.78229 0.09466 0.04786 0.17211 1.17436 0.81376 0.75060 0.49612 0.89201 0.92901 0.77440 -0.08028 -0.16262 0.22902 1.17430 0.81385 0.75918 0.42180 0.85917 0.93049 0.80895 0.04845 -0.06623 0.22774 1.17433 0.81382 0.74754 0.59075 0.93989 0.92446 0.76306 0.16696 0.00851 0.22889 1.17434 0.81384 0.75025 0.47403 0.87134 0.90520 0.83028 -0.05149 -0.15962 0.03680 1.17434 0.81386 0.75319 0.45541 0.89367 0.89575 0.81791 -0.15147 -0.11408 0.09306 1.17440 0.81395 0.75649 0.57746 0.91226 0.88810 0.80384 0.14162 0.05562 0.22649 1.17438 0.81399 0.75211 0.55993 0.87438 0.91672 0.82009 0.08999 0.19365 0.18361 1.17437 0.81400 0.75072 0.56194 0.88854 0.92184 0.80489 0.15437 0.08017 0.21572 1.17438 0.81400 0.75354 0.56194 0.90303 0.91502 0.79305 0.19212 0.03954 0.21188 1.17438 0.81406 0.75242 0.53220 0.86978 0.93513 0.81404 -0.00903 0.18675 0.15577 1.17437 0.81407 0.75147 0.53227 0.90696 0.88236 0.83080 0.17115 -0.03707 0.20004 1.17437 0.81406 0.75162 0.53058 0.89808 0.91181 0.80866 0.14096 0.00362 0.19369 1.17438 0.81406 0.75227 0.53426 0.88301 0.93033 0.80426 0.07851 0.05348 0.19405 1.17452 0.81396 0.75267 0.65068 0.81213 0.85793 0.85655 0.02992 0.00356 0.15891 1.17451 0.81397 0.75173 0.64732 0.92208 0.75456 0.85270 0.04982 -0.04121 0.18619 0.51491 0.26343 0.51188 0.26274 0.51414 0.27418 0.50984 0.29577 0.50930 0.28957 0.51411 0.26384 0.50920 0.23782 0.51125 0.24128 0.51189 0.29672 0.51568 0.27011 0.51555 0.26811 0.51212 0.29570 0.51549 0.24764 0.50733 0.19696 0.51691 0.24972 0.51742 0.26000 0.51130 0.21283 0.51105 0.23038 0.51147 0.23178 0.51145 0.23116 0.51130 0.23071 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 Cl Cl O O N N N 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 -0.047512 -0.049314 -0.246785 -0.286129 -0.098040 -0.205820 -0.033738 -0.344727 -0.352348 -0.342417 -0.378513 -0.311038 -0.317673 0.131643 0.183614 0.022303 -0.358200 0.355030 0.368359 -0.350235 -0.378864 -0.366554 -0.358494 -0.225499 -0.226418 -0.227457 -0.218631 -0.110825 -0.111665 0.221660 0.225385 0.211678 0.194394 0.201129 0.222047 0.252978 0.247465 0.191393 0.214208 0.216349 0.192181 0.236870 0.295706 0.233370 0.222577 0.275867 0.258572 0.256749 0.257385 0.257987 0.00000 -2.88093583e-01 8.35957598e-01 2.63037462e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7323 2.1248 0.0669 2.2484 -194.2423 -207.1962 -182.2603 4.5489 -6.7152 6.9189 0.3240 -12.6299 12.3060 4.5489 -6.7152 6.9189 4.7986 -175.8981 -24.1281 69.4951 150.5747 4.4235 42.9105 -21.2520 -43.0006 -15.2487 -15929.5729 -14952.4323 -683.7834 674.0037 235.3578 442.4972 580.2784 389.3111 461.7026 -5230.9250 -2474.9119 -2462.5691 371.4780 45.6731 72.3215 0 -2084.0358893 8.748E-9 2.696E-5 0.2408682,-9.3900411,9.1491729,3.3819819,-4.9926128,5.1440409 C01 [X(C22H21Cl2N3O2)] -0.2880936 0.8359576 0.0263037 @ -0.000044961 -0.000038879 0.000009898 -0.000007615 0.000056253 0.000000453 -0.000007625 0.000005082 -0.000006076 0.000032026 0.000013267 0.000000592 -0.000003973 -0.000014393 -0.000016636 -0.000015425 -0.000093464 -0.000008371 -0.000009967 0.000037842 0.000007822 0.000019711 -0.000026641 0.000030720 -0.000009258 -0.000033217 -0.000005422 0.000010086 0.000016878 0.000027853 -0.000014370 0.000023389 -0.000016941 0.000017105 0.000017169 -0.000002286 -0.000002018 0.000006159 -0.000018393 0.000003408 0.000049478 0.000004712 0.000027841 0.000039595 -0.000012239 0.000008044 -0.000021745 -0.000000475 -0.000022584 -0.000036695 0.000005790 -0.000039648 -0.000033643 0.000029711 0.000049435 0.000049485 -0.000014711 -0.000008508 0.000024698 -0.000010012 0.000024135 0.000013956 -0.000005786 -0.000018376 0.000006368 0.000010281 -0.000022514 -0.000043327 0.000015588 -0.000032701 -0.000053286 -0.000002624 -0.000057569 -0.000045236 0.000018698 -0.000025190 0.000024333 0.000018733 -0.000011670 0.000068817 -0.000006655 0.000106538 0.000110333 -0.000010955 0.000046198 -0.000132972 -0.000016332 -0.000004380 0.000004669 0.000000854 0.000002409 0.000012524 -0.000003350 -0.000002272 0.000010347 0.000007653 0.000009244 0.000011936 -0.000005061 -0.000001993 -0.000002378 -0.000017492 -0.000017935 -0.000004317 -0.000003784 0.000005681 0.000002592 0.000000526 0.000002495 -0.000002043 -0.000009401 -0.000001114 -0.000006605 0.000004417 0.000000587 -0.000003797 0.000001512 -0.000003208 -0.000001986 0.000004108 0.000003214 -0.000003675 0.000004657 -0.000007179 -0.000005541 -0.000000783 -0.000004423 0.000002106 0.000001770 0.000011821 0.000001953 -0.000008657 0.000007372 -0.000005843 -0.000006242 0.000003125 0.000004150 -0.000002554 -0.000005506 0.000007720 0.000008175 0.000009215 -0.000000398 -0.000003858 0.000008399 -0.000002105 -0.000006962 -0.000006110 -0.000008912 0.000007533 409.16029999999967 AuxInfo=1/0/N:20,21,22,23,24,25,26,27,8,11,9,10,12,13,17,18,19,28,29,15,16,14,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,28.1/rA:50ClClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s6s8;s3s9;s3s10;s4s6;s14;s7;s15s16;s15;s16;s18;s18;s19;s19;s20;s21;s22;s23;s1s24s25;s2s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2022 CBGUSER 000211536 EM64L-G09RevD.01 19-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 144 C1[X(C22H21Cl2N3O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 409.16029999999967 0 1 AuxInfo=1/0/N:20,21,22,23,24,25,26,27,8,11,9,10,12,13,17,18,19,28,29,15,16,14,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,28.1/rA:50ClClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s6s8;s3s9;s3s10;s4s6;s14;s7;s15s16;s15;s16;s18;s18;s19;s19;s20;s21;s22;s23;s1s24s25;s2s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28561.inp" -scrdir="/scratch/" chk=000211536-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 000211536 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 35 35 16 16 14 14 14 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 34.9688527 34.9688527 15.9949146 15.9949146 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 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 3 3 0 0 2 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000155 0.000043 0.058154 0.024383 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.104527e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2746.0377641905 348 804 348 112 112 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 50 50 50 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 409.16029999999967 AuxInfo=1/0/N:20,21,22,23,24,25,26,27,8,11,9,10,12,13,17,18,19,28,29,15,16,14,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,28.1/rA:50ClClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s6s8;s3s9;s3s10;s4s6;s14;s7;s15s16;s15;s16;s18;s18;s19;s19;s20;s21;s22;s23;s1s24s25;s2s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 13.193793 0.000000 13.037895 13.422159 0.000000 6.891967 10.248562 6.599208 0.000000 11.021925 10.730712 2.900716 4.280933 0.000000 8.401067 8.182432 6.631613 2.333339 3.789139 0.000000 9.013360 6.826799 7.463932 3.624744 4.565108 1.368248 0.000000 9.960184 9.573246 4.317467 3.355051 1.476903 2.506446 3.253781 0.000000 12.157631 11.074763 2.485041 5.603765 1.485287 4.953169 5.496466 2.488109 0.000000 10.658814 11.989708 2.482747 4.121669 1.487577 4.439516 5.495235 2.472447 2.440205 0.000000 9.469036 9.053288 5.282866 2.750623 2.478332 1.482297 2.402272 1.550159 3.759133 3.215977 0.000000 13.317212 12.310299 1.472213 6.680254 2.468609 6.200728 6.797790 3.818544 1.538638 2.867710 4.853770 0.000000 11.982091 13.131221 1.473600 5.514777 2.474291 5.806446 6.799255 3.810896 2.874130 1.536766 4.455474 2.408684 0.000000 7.024338 8.988779 7.156779 1.274140 4.514403 1.433679 2.510067 3.293067 5.753665 4.757771 2.498587 6.980445 6.197784 0.000000 6.135802 8.404704 8.567470 2.463095 5.884115 2.444797 2.879174 4.553421 7.023665 6.189234 3.812482 8.334088 7.654388 1.477664 0.000000 8.370905 6.135673 8.712809 4.123312 5.815287 2.323648 1.353285 4.425459 6.711841 6.663026 3.647692 8.072686 8.034533 2.855948 2.479368 0.000000 6.947052 7.031139 9.212765 3.668436 6.383702 2.720580 2.428480 4.967844 7.394890 6.965602 4.202005 8.768227 8.415334 2.462118 1.395160 1.435760 0.000000 4.652155 9.442935 9.451136 3.004844 6.957114 3.825111 4.363335 5.706687 8.115022 7.015868 5.065271 9.390516 8.471814 2.570325 1.484341 3.845216 2.514650 0.000000 9.390521 4.647788 9.718651 5.607684 6.837047 3.667448 2.410739 5.497765 7.555689 7.854310 4.808422 8.909503 9.162833 4.343031 3.851701 1.488003 2.568687 5.082740 0.000000 4.107315 10.748083 9.386072 2.890890 7.146179 4.440910 5.268841 6.094018 8.403395 6.918117 5.419018 9.536434 8.275669 3.037297 2.542768 4.993852 3.775969 1.425266 6.318204 0.000000 4.100436 9.328768 10.630008 4.361110 8.117076 4.941060 5.214810 6.793028 9.164872 8.244185 6.271728 10.515580 9.734150 3.831870 2.523003 4.399426 2.982468 1.425949 5.360324 2.443668 0.000000 9.241854 4.104793 10.968324 6.526978 8.094678 4.851176 3.711177 6.701268 8.764346 9.068393 6.102216 10.171009 10.432238 5.258504 4.421757 2.540454 3.033890 5.366946 1.421100 6.713521 5.265664 0.000000 10.733781 4.104300 9.626262 6.374922 6.828914 4.172304 2.811662 5.659553 7.423805 8.006300 4.970972 8.667381 9.167501 5.173753 4.990099 2.521261 3.834967 6.325988 1.422768 7.468564 6.731347 2.441660 0.000000 2.794811 11.779860 10.491951 4.185255 8.410789 5.846283 6.641968 7.406734 9.643645 8.055772 6.801832 10.747419 9.368197 4.436006 3.835438 6.260899 4.946928 2.468404 7.504779 1.410203 2.822039 7.729219 8.721809 0.000000 2.792309 10.494449 11.621392 5.314343 9.252378 6.237013 6.599320 7.993117 10.314865 9.223757 7.502189 11.627046 10.683346 5.017403 3.824436 5.796293 4.370155 2.473325 6.714758 2.832109 1.408049 6.505315 8.096713 2.458091 0.000000 10.435695 2.792648 11.996608 7.903033 9.157451 6.107835 4.866750 7.816855 9.710513 10.233079 7.256046 11.088536 11.544649 6.630808 5.829732 3.836686 4.438647 6.745802 2.467053 8.093185 6.548073 1.411152 2.826504 9.067992 7.713710 0.000000 11.783998 2.795588 10.771548 7.774215 8.049327 5.577333 4.213666 6.935134 8.508479 9.295157 6.324710 9.714966 10.404760 6.560580 6.272199 3.821542 5.021903 7.534015 2.466239 8.731502 7.781317 2.826579 1.408013 9.930954 9.102851 2.458335 0.000000 1.820920 11.648813 11.543607 5.223304 9.365901 6.597180 7.192951 8.244143 10.515434 9.124071 7.710482 11.717061 10.502668 5.239967 4.314974 6.578621 5.166468 2.831236 7.656748 2.429821 2.423932 7.622645 8.979323 1.407327 1.409482 8.884836 10.078464 0.000000 11.631224 1.821389 11.890630 8.428926 9.119857 6.390196 5.046560 7.899982 9.579991 10.316254 7.331326 10.866466 11.514663 7.167860 6.604991 4.314306 5.244477 7.694657 2.826406 8.986495 7.683724 2.427024 2.426635 10.065941 8.916517 1.407277 1.409799 10.017891 0.000000 10.492366 8.834737 4.802398 4.167842 2.115658 2.819171 3.097889 1.105699 2.538802 3.382381 2.173023 4.000800 4.577648 3.821780 4.861140 4.226220 4.989507 6.117103 5.061884 6.716011 7.055971 6.239504 5.096067 8.041491 8.327033 7.238603 6.269688 8.745938 7.234266 0.000000 9.166294 9.958479 4.644154 2.882892 2.161717 2.668001 3.578769 1.115314 3.038132 2.613149 2.186654 4.387572 4.109370 2.982662 4.168067 4.523374 4.773838 5.130083 5.716928 5.475029 6.161578 6.775730 6.126067 6.708203 7.280267 7.976845 7.425887 7.502021 8.242965 1.792635 0.000000 12.566352 10.265131 3.432550 6.031254 2.122820 4.949239 5.215097 2.695665 1.106380 3.397528 3.859364 2.172655 3.863502 5.950990 7.115812 6.416967 7.276712 8.326902 7.069002 8.777801 9.308073 8.274052 6.785441 10.071808 10.537053 9.102626 7.761625 10.866874 8.858860 2.303441 3.422011 0.000000 11.947540 11.424371 2.768189 5.736520 2.166275 5.314608 5.893613 2.835051 1.118712 2.747348 4.311728 2.176099 3.309505 5.936348 7.124046 6.992090 7.550367 8.102881 7.866488 8.400252 9.059666 8.968575 7.875787 9.565000 10.148910 9.941679 8.958153 10.364229 9.921270 2.840252 2.991826 1.801858 0.000000 10.322913 12.348208 2.768109 4.199410 2.157131 4.800965 5.880735 2.806981 2.735475 1.118503 3.809803 3.300555 2.178247 4.909153 6.244672 6.930943 7.095627 6.927643 8.157212 6.816870 8.063625 9.269803 8.444577 7.858609 8.964820 10.467750 9.736191 8.858883 10.659546 3.638306 2.518368 3.749567 2.567055 0.000000 9.920670 11.918777 3.432948 3.369118 2.131086 4.018164 5.215965 2.671435 3.400736 1.105165 2.891990 3.862298 2.174301 4.152397 5.610394 6.329171 6.499068 6.357704 7.614592 6.124390 7.663849 8.824286 7.855147 7.252015 8.597377 10.047576 9.199091 8.399823 10.195539 3.738132 2.740494 4.233852 3.760230 1.793083 0.000000 9.210875 9.966653 5.140163 2.379002 2.672041 2.095472 3.250180 2.184566 4.128700 2.902059 1.100768 4.995886 4.059498 2.585304 4.019523 4.373362 4.679131 5.069114 5.634523 5.128984 6.398323 6.895525 5.865714 6.459193 7.512276 8.100566 7.235147 7.518625 8.227870 3.082836 2.590456 4.464235 4.688155 3.581186 2.239729 0.000000 10.350117 8.620041 5.504071 3.751363 2.805851 2.096750 2.468063 2.187708 3.911723 3.785353 1.099619 4.870827 4.775738 3.354739 4.514905 3.801339 4.641001 5.861237 4.707121 6.284414 7.028099 6.093165 4.560345 7.683831 8.306244 7.107770 5.835084 8.572180 6.979701 2.448860 3.092942 3.783590 4.665805 4.545016 3.564393 1.804101 0.000000 13.703229 12.119303 2.123051 6.901736 2.736119 6.235400 6.756495 4.078954 2.175859 3.276734 4.814471 1.111608 2.682337 7.138763 8.511810 8.083078 8.876500 9.644806 8.854338 9.791815 10.822447 10.179578 8.476152 11.050836 11.976335 11.046397 9.485589 12.063584 10.717481 4.252794 4.849947 2.479965 3.095070 3.986583 4.079472 4.929344 4.607692 0.000000 14.165001 12.759584 2.062026 7.638497 3.435642 7.097794 7.600342 4.663077 2.193484 3.851699 5.811888 1.102587 3.335654 7.898833 9.202983 8.842595 9.579810 10.262298 9.591011 10.461257 11.325070 10.810160 9.299896 11.656989 12.439164 11.660322 10.262857 12.576830 11.395709 4.668433 5.167535 2.558182 2.483053 4.088958 4.894982 6.039008 5.802631 1.811251 0.000000 11.951443 14.086423 2.062009 5.833228 3.439741 6.500591 7.600197 4.648679 3.853794 2.191639 5.236899 3.334362 1.102423 6.687896 8.128427 8.780192 9.019573 8.786948 9.987812 8.426925 10.056525 11.224250 10.084103 9.403065 10.893233 12.390571 11.357675 10.582408 12.433389 5.496030 4.755551 4.894090 4.091650 2.485884 2.557631 4.687718 5.665489 3.670108 4.112945 0.000000 12.377021 12.984211 2.123764 5.753834 2.750336 5.841249 6.767460 4.080662 3.291852 2.177126 4.410338 2.686757 1.111365 6.361129 7.836334 8.053190 8.526940 8.733988 9.125669 8.538421 10.050336 10.457154 9.010277 9.680528 11.042705 11.526140 10.219351 10.859299 11.401426 4.822850 4.600653 4.086634 4.001742 3.098326 2.490010 3.956207 4.513899 2.479126 3.671861 1.810754 0.000000 6.644416 6.772495 10.288293 4.590630 7.464089 3.811152 3.397512 6.035306 8.440842 8.036151 5.292049 9.835586 9.496119 3.458846 2.150645 2.181165 1.093273 2.724513 2.783097 4.067667 2.680756 2.718030 4.165012 5.017957 3.974227 4.054413 5.142762 4.961907 5.078010 6.002962 5.797617 8.290341 8.556353 8.124001 7.558553 5.750562 5.691293 9.952194 10.625419 10.080579 9.616031 0.000000 4.962893 11.050610 8.604464 2.220625 6.473160 4.076697 5.099080 5.567942 7.804857 6.134326 4.822078 8.829487 7.415315 2.711460 2.761024 5.094422 4.090685 2.178949 6.505358 1.091594 3.434864 7.108960 7.511917 2.168250 3.923424 8.500290 8.839829 3.418796 9.257884 6.319753 5.024083 8.250333 7.880145 6.120891 5.256774 4.354228 5.694168 9.037375 9.798156 7.530806 7.625758 4.604607 0.000000 4.946404 8.468015 10.881422 4.896540 8.268651 5.010497 5.015758 6.864891 9.208830 8.571751 6.413660 10.629752 10.089957 4.142646 2.745176 4.021942 2.704263 2.191768 4.754523 3.443535 1.095350 4.455645 6.167572 3.916577 2.154310 5.675373 7.105827 3.408756 6.878893 6.955044 6.285606 9.232611 9.089433 8.396225 8.092351 6.718456 7.087168 10.937199 11.382910 10.505447 10.406255 2.160669 4.351067 0.000000 8.327799 4.946692 11.254654 6.353143 8.392137 5.016967 4.089659 6.944978 9.114910 9.237153 6.386272 10.563490 10.668773 5.127502 4.053722 2.782644 2.733670 4.748156 2.193779 6.137353 4.416844 1.094754 3.444712 7.026460 5.579558 2.154102 3.920841 6.773611 3.408734 6.577954 6.847054 8.725867 9.220708 9.336115 8.944411 7.098467 6.552546 10.656992 11.220842 11.386084 10.773428 2.106971 6.676149 3.521531 0.000000 11.034094 4.968250 8.776719 6.031082 6.036880 3.732072 2.457732 4.999545 6.646262 7.250802 4.256968 7.799853 8.317613 4.930235 5.057618 2.712899 4.121916 6.485692 2.171506 7.494598 7.100523 3.429356 1.093422 8.821297 8.487767 3.919896 2.172744 9.241526 3.421877 4.469076 5.623566 6.003023 7.210515 7.789634 7.120383 5.151602 3.679377 7.527766 8.459925 9.263025 8.086941 4.681329 7.379619 6.668777 4.348157 0.000000 2.926415 12.774631 10.644956 4.611045 8.773938 6.504827 7.418157 7.911053 10.042247 8.249629 7.301579 11.035831 9.456225 5.093662 4.718452 7.157731 5.902100 3.459266 8.447760 2.178317 3.915621 8.745527 9.610584 1.093610 3.446678 10.090719 10.851720 2.176197 11.048776 8.647532 7.214899 10.561310 9.973678 8.051337 7.386776 6.810952 8.195131 11.333521 11.967093 9.372781 9.760662 6.039132 2.502856 5.010007 8.078600 9.634170 0.000000 2.922464 10.613112 12.543790 6.340249 10.158024 7.116772 7.350580 8.859209 11.154573 10.180929 8.426130 12.508786 11.659639 5.970672 4.702589 6.429734 5.034510 3.465353 7.178385 3.925574 2.180702 6.761206 8.591230 3.446702 1.093633 7.853978 9.483594 2.178814 9.140614 9.109028 8.131722 11.331094 10.940520 9.880142 9.602019 8.507757 9.205715 12.885422 13.281357 11.883450 12.045972 4.461150 5.016724 2.486213 5.748154 9.090620 4.346345 0.000000 10.532565 2.922742 12.963278 8.676178 10.127558 7.024362 5.840379 8.755679 10.664496 11.169582 8.233437 12.072149 12.516148 7.415166 6.470648 4.720355 5.097489 7.212679 3.458893 8.583627 6.806581 2.181964 3.920025 9.436817 7.847050 1.093558 3.447036 9.095550 2.176315 8.179960 8.834542 10.067911 10.833019 11.344946 10.976801 9.057840 8.144835 12.071110 12.623788 13.338806 12.536710 4.521286 9.099249 5.859146 2.482828 5.013424 10.485395 7.836555 0.000000 12.802104 2.925522 10.902050 8.469775 8.303072 6.197578 4.862924 7.330675 8.667448 9.615801 6.742944 9.763988 10.607225 7.305593 7.165898 4.699913 5.978937 8.481248 3.458785 9.626495 8.808106 3.920222 2.179780 10.864549 10.143083 3.446326 1.093670 11.079095 2.178006 6.622115 7.945255 7.841506 9.198932 10.133102 9.575158 7.655844 6.103028 9.442231 10.263267 11.604041 10.344316 6.175519 9.654490 8.165109 5.014400 2.514396 11.752185 10.553162 4.345889 0.000000 C22H21Cl2N3O2 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 0 409.16029999999967 AuxInfo=1/0/N:20,21,22,23,24,25,26,27,8,11,9,10,12,13,17,18,19,28,29,15,16,14,1,2,7,5,6,4,3/E:(1,2)(3,4)(5,6)(7,8)(11,12)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,25.2,28.1/rA:50ClClOO1NNN2CCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHH/rB:;;;;;s6;s5;s5;s5;s6s8;s3s9;s3s10;s4s6;s14;s7;s15s16;s15;s16;s18;s18;s19;s19;s20;s21;s22;s23;s1s24s25;s2s26s27;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s17;s20;s21;s22;s23;s24;s25;s26;s27;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.0883522 0.0852639 0.0443859 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25200 NPrTT= 126923 LenC2= 18768 LenP2D= 55931. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 348 RedAO= T EigKep= 6.98D-04 NBF= 348 NBsUse= 348 1.00D-06 EigRej= -1.00D+00 NBFU= 348 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= 306 306 308 309 309 MxSgAt= 50 MxSgA2= 50. 1 Closed 1 0 1 -2083.56236756855 -2082.93936602580 0.623001542755 -2083.47522257009 -0.535856544289 -2083.99267145473 -0.517448884647 -2083.98810503343 0.004566421304 -2084.03392902707 -0.045823993640 -2084.03534533953 -0.001416312455 -2084.03569218158 -0.000346842052 -2084.03579893556 -0.000106753986 -2084.03580809198 -0.000009156412 -2084.03585296139 -0.000044869415 -2084.03585043355 0.000002527839 -2084.03585176971 -0.000001336155 -2084.03586291467 -0.000011144966 -2084.03586460192 -0.000001687247 -2084.03586470389 -0.000000101969 -2084.03586470587 -0.000000001977 -2084.03586470605 -0.000000000185 -2084.03586470606 -0.000000000005 -2084.03586471 19 2.075757734745e+03 -1.038752315584e+04 3.481691792203e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 386710 IEndB= 386710 NGot= 939524096 MDV= 939275479 LenX= 939275479 LenY= 939153934 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= 50. Will process 51 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 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= 939523244 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= 610000000 NMat= 153 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= 153 NMatS0= 153 NMatT0= 0 NMatD0= 153 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.64D-14 1.00D-09 XBig12= 1.22D+03 1.83D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.64D-14 1.00D-09 XBig12= 4.67D+02 5.05D+00. 150 vectors produced by pass 2 Test12= 2.64D-14 1.00D-09 XBig12= 1.30D+00 1.34D-01. 150 vectors produced by pass 3 Test12= 2.64D-14 1.00D-09 XBig12= 1.34D-03 4.54D-03. 116 vectors produced by pass 4 Test12= 2.64D-14 1.00D-09 XBig12= 3.12D-07 3.60D-05. 15 vectors produced by pass 5 Test12= 2.64D-14 1.00D-09 XBig12= 3.89D-11 3.95D-07. 2 vectors produced by pass 6 Test12= 2.64D-14 1.00D-09 XBig12= 8.76D-15 5.68D-09. InvSVY: IOpt=1 It= 1 EMax= 1.35D-13 Solved reduced A of dimension 733 with 153 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 360.379 -15.307 467.289 38.316 -0.145 157.886 645.610 -41.052 848.790 117.516 4.389 281.220 (Enter /mnt/data/applications/G09/g09/l716.exe) PT8709.100S 2017-11-19T15:31:41.000+01:00 -100.71284 -100.71180 -18.75835 -18.75046 -14.10163 -14.06399 -14.00045 -10.02170 -9.98082 -9.98012 -9.97448 -9.95973 -9.94746 -9.94467 -9.94364 -9.94312 -9.94011 -9.93887 -9.93588 -9.93535 -9.93420 -9.93368 -9.93357 -9.93301 -9.92982 -9.92860 -9.92659 -9.92464 -9.92258 -9.19185 -9.19081 -7.01760 -7.01653 -7.00395 -7.00349 -7.00296 -7.00243 -0.99085 -0.94191 -0.93175 -0.84706 -0.82770 -0.82274 -0.81103 -0.78644 -0.77124 -0.75494 -0.71140 -0.70481 -0.70217 -0.69988 -0.69001 -0.67845 -0.64197 -0.61747 -0.60703 -0.58834 -0.57978 -0.57304 -0.56737 -0.55219 -0.54462 -0.50689 -0.50417 -0.50244 -0.47054 -0.46605 -0.44708 -0.44077 -0.43635 -0.43406 -0.43047 -0.42717 -0.42543 -0.42263 -0.42115 -0.41315 -0.40180 -0.39999 -0.39652 -0.39505 -0.38896 -0.37763 -0.37038 -0.36679 -0.36324 -0.35466 -0.35328 -0.34762 -0.34610 -0.34474 -0.33775 -0.33312 -0.33043 -0.32654 -0.31561 -0.31404 -0.30217 -0.30034 -0.28388 -0.27890 -0.27691 -0.27427 -0.25707 -0.25321 -0.25080 -0.25011 -0.22828 -0.21708 -0.20769 -0.20284 -0.17469 -0.11998 -0.08556 -0.06271 -0.05977 -0.05551 -0.02339 -0.02168 -0.01993 0.04122 0.04702 0.06418 0.07227 0.08164 0.08393 0.08720 0.08878 0.09215 0.09723 0.10079 0.10575 0.11255 0.11732 0.12554 0.13176 0.13399 0.13591 0.13751 0.14064 0.14418 0.14915 0.15062 0.15393 0.15630 0.16220 0.16425 0.16798 0.17122 0.17291 0.18390 0.18516 0.19050 0.19735 0.19848 0.19981 0.20639 0.20916 0.21149 0.21726 0.22348 0.22987 0.23556 0.24234 0.24409 0.24988 0.25203 0.25924 0.27475 0.27882 0.28434 0.28626 0.28938 0.29171 0.30272 0.30463 0.30580 0.30786 0.31420 0.31639 0.32337 0.32447 0.32752 0.33289 0.33389 0.33810 0.34141 0.34376 0.34687 0.35077 0.35610 0.36365 0.36446 0.36857 0.37132 0.37267 0.37459 0.37831 0.38348 0.38649 0.39147 0.39500 0.39882 0.40366 0.40717 0.40738 0.41075 0.41291 0.42238 0.42659 0.43427 0.44741 0.45342 0.45488 0.46116 0.47037 0.47772 0.48227 0.48923 0.49577 0.49680 0.50725 0.51446 0.52502 0.53236 0.53667 0.54392 0.55510 0.58053 0.59216 0.59861 0.60399 0.61550 0.61865 0.62385 0.62813 0.63835 0.65656 0.66747 0.67140 0.67968 0.68103 0.68498 0.69318 0.71556 0.71955 0.73249 0.73724 0.74689 0.76955 0.78073 0.78714 0.79530 0.82067 0.83876 0.84069 0.86310 0.86879 0.87634 0.88187 0.90029 0.90778 0.91022 0.91978 0.92642 0.92857 0.93661 0.94950 0.95907 0.96621 0.97133 0.98481 0.98966 0.99076 0.99941 1.01826 1.02540 1.03803 1.04734 1.05524 1.07974 1.08361 1.08766 1.10244 1.11543 1.12189 1.13034 1.13796 1.14628 1.16262 1.17083 1.18746 1.19742 1.20282 1.21447 1.23357 1.24518 1.25469 1.26157 1.30410 1.32821 1.33252 1.37999 1.43817 1.44801 1.46512 1.48250 1.52101 1.55830 1.70528 1.74622 5.86526 5.86635 5.89701 5.89819 5.90001 5.90150 8.79626 8.80446 22.23424 22.36418 22.44312 22.46008 22.50089 22.52942 22.54849 22.54865 22.54981 22.56038 22.58296 22.59347 22.60506 22.64117 22.65080 22.65686 22.67726 22.68295 22.70060 22.73460 22.76375 22.76693 31.43566 31.52499 31.54358 41.52309 41.56836 217.69793 217.70686 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 Cl Cl O O N N N 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 -0.047552 -0.049310 -0.246766 -0.286166 -0.097939 -0.205936 -0.033664 -0.344920 -0.352653 -0.342235 -0.378153 -0.310904 -0.317863 0.131638 0.183696 0.022159 -0.358205 0.355198 0.368318 -0.350254 -0.379004 -0.366582 -0.358449 -0.225599 -0.226432 -0.227480 -0.218636 -0.110760 -0.111667 0.221697 0.225396 0.211727 0.194453 0.201110 0.222013 0.252914 0.247394 0.191361 0.214208 0.216392 0.192212 0.236879 0.295704 0.233410 0.222578 0.275879 0.258612 0.256757 0.257422 0.258000 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 29 Cl Cl O O N N N C C C C C C C C C C C C C C C C C C C C C C -0.047552 -0.049310 -0.246766 -0.286166 -0.097939 -0.205936 -0.033664 0.102172 0.053528 0.080888 0.122155 0.094665 0.090741 0.131638 0.183696 0.022159 -0.121326 0.355198 0.368318 -0.054549 -0.145594 -0.144004 -0.082570 0.033013 0.030325 0.029942 0.039364 -0.110760 -0.111667 0.00000 6.42362698e-01 -6.04401860e-01 6.69010338e-02 3.60379163e+02 -1.53070425e+01 4.67288800e+02 3.83163557e+01 -1.44789410e-01 1.57885751e+02 -5.8633 -2.4370 0.0006 0.0017 0.0018 2.1217 7.1559 20.1064 22.7297 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.0926 20.0959 22.7008 28.5463 35.6809 42.7678 52.2871 59.4398 77.1739 82.8053 103.5559 134.3288 153.2176 182.9512 198.3237 205.2057 236.1387 245.6231 253.0597 258.2622 287.3451 311.6052 316.3486 348.9501 357.7899 364.9624 390.8199 399.1338 405.1248 406.8921 408.3754 434.4962 446.7357 461.0911 469.5988 484.2490 497.4126 537.8766 576.0187 612.9814 622.1681 626.4379 630.4982 643.7046 656.5991 701.2642 712.6010 721.8138 753.5399 758.6714 765.3176 792.5273 809.6535 820.4994 822.8025 832.5061 841.7072 843.2063 845.5323 892.5411 902.8827 912.3362 949.8867 951.1695 967.5864 980.8853 995.0919 997.4040 998.0469 1004.2376 1026.8714 1038.5276 1053.1037 1063.0618 1075.2187 1076.8240 1080.4495 1092.1036 1106.1428 1113.7882 1118.9172 1132.6388 1138.7059 1186.7065 1189.6304 1192.8770 1199.3449 1235.5457 1242.4727 1255.4293 1271.7437 1288.7224 1296.3618 1297.7480 1303.6991 1309.1409 1320.9314 1329.3612 1333.9610 1347.1638 1350.2175 1361.4242 1367.3511 1371.0798 1383.6901 1387.8570 1396.0915 1402.1085 1432.8329 1444.9141 1450.2918 1452.0292 1461.1255 1466.6908 1476.9021 1478.9418 1489.6860 1557.7537 1568.7543 1578.9192 1595.0240 1599.8699 1603.4670 2872.1260 2880.1250 2907.7980 2954.2551 2958.6613 3029.3926 3037.6445 3045.1369 3058.3058 3080.9105 3084.7677 3133.7503 3138.8637 3144.1306 3159.8290 3160.3278 3166.7995 3171.5357 3173.3410 3179.7631 3192.1943 7.1166 5.5504 3.8141 3.7497 4.2909 9.3323 5.0548 7.7824 6.0790 5.0914 6.5304 6.2477 7.2588 6.6313 8.3237 4.2931 4.5491 2.4861 5.9123 4.4307 5.9560 4.5999 2.6905 3.4688 4.1755 4.3202 2.8097 4.7578 2.9423 2.9077 3.2718 7.3281 8.7547 6.2937 2.8381 4.5108 3.2807 3.7391 3.1359 4.6529 3.2770 5.0887 6.0121 5.3952 8.4162 5.9452 4.4123 3.3609 3.2681 4.9447 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