Gaussian 09 GINC-KIMIK2062 CBGUSER 000028737 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 379.6886999999997 0 1 AuxInfo=1/0/N:26,27,28,22,19,18,16,8,9,10,11,21,20,12,17,15,13,14,23,24,25,1,6,7,2,3,4,5/E:(1,2)(8,9)(10,11)(12,13)(19,20)(26,27)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:53ClO1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s2s12;s1s13;s13;s14;s15;s16;s17;s17;s18s19;s3s21;s4s20;s5s23s24;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6636.inp" -scrdir="/scratch/" chk=000028737.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000028737 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 26 26 26 27 27 27 28 28 28 15 14 23 26 24 27 25 28 8 9 12 10 11 13 10 29 30 11 31 32 33 34 35 36 14 37 38 15 16 17 18 19 39 20 21 22 40 22 41 24 42 23 43 44 25 25 45 46 47 48 49 50 51 52 53 1.7274 1.2292 1.3623 1.4262 1.3625 1.4262 1.3635 1.4257 1.4679 1.4682 1.4624 1.4661 1.4683 1.3994 1.5308 1.0992 1.0942 1.5304 1.0967 1.0985 1.0974 1.097 1.0976 1.097 1.518 1.0961 1.0963 1.4111 1.4101 1.4933 1.3948 1.395 1.088 1.3757 1.3757 1.395 1.0871 1.3947 1.086 1.3948 1.0863 1.3949 1.0856 1.0861 1.3949 1.3948 1.0935 1.0944 1.0946 1.0946 1.0935 1.0946 1.0957 1.0941 1.0935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 23 24 25 8 8 9 10 10 11 6 6 6 10 10 29 6 6 6 11 11 31 7 7 7 8 8 33 7 7 7 9 9 35 6 6 6 14 14 37 7 7 15 2 2 12 1 1 13 13 13 19 14 14 20 15 15 22 16 16 22 17 17 24 17 17 23 18 18 19 3 3 21 4 4 20 5 5 23 3 3 3 45 45 46 4 4 4 48 48 49 5 5 5 51 51 52 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 26 27 28 9 12 12 11 13 13 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 14 37 38 37 38 38 15 16 16 12 17 17 13 18 18 19 39 39 20 21 21 22 40 40 22 41 41 24 42 42 23 43 43 19 44 44 21 25 25 20 25 25 23 24 24 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 117.0252 117.0247 116.9861 109.8851 110.5431 110.5242 115.6383 119.7389 118.0244 111.0694 110.3126 113.0442 109.1094 106.3794 106.7219 111.0218 110.0077 110.7157 108.1981 109.485 107.3066 110.5518 109.7988 110.141 109.9733 108.6804 107.6402 110.5318 109.3753 110.6805 110.1971 108.6404 107.3611 109.0779 110.4611 110.2866 107.353 110.4514 109.1669 122.4048 119.7703 117.8249 122.6278 118.9692 118.403 120.436 118.4908 121.0732 121.0965 120.2218 118.6808 118.571 118.6012 122.8277 120.0062 120.9251 119.0687 120.0073 120.0089 119.9837 118.5852 121.7722 119.6416 118.5827 122.4558 118.9504 119.9919 120.0111 119.997 119.3891 120.6109 120.0001 119.4181 120.5763 120.0056 119.9721 120.0292 119.9987 108.2494 110.7044 110.4803 108.6271 108.6391 110.0752 110.4747 108.2509 110.6583 108.6677 110.0918 108.6334 112.2519 107.8942 110.0618 108.1067 110.3905 107.9908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 26 26 23 23 23 27 27 24 24 24 28 28 25 25 25 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 37 37 38 38 7 7 16 16 7 7 15 15 2 2 12 12 1 1 13 13 13 13 39 39 14 14 21 21 14 14 20 20 15 15 40 40 16 16 41 41 17 17 42 42 17 17 43 43 3 3 21 21 4 4 20 20 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 24 23 23 26 26 26 24 24 27 27 27 25 25 28 28 28 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 25 21 25 45 46 47 20 25 48 49 50 23 24 51 52 53 10 29 30 10 29 30 11 31 32 11 31 32 14 37 38 14 37 38 8 33 34 8 33 34 9 35 36 9 35 36 15 16 15 16 7 33 34 7 33 34 7 33 34 7 35 36 7 35 36 7 35 36 2 17 2 17 2 17 1 18 1 18 19 39 19 39 20 21 20 21 22 40 22 40 22 41 22 41 24 42 24 42 23 43 23 43 19 44 19 44 18 44 18 44 4 25 4 25 3 25 3 25 5 24 5 24 5 23 5 23 -89.9874 89.9948 -179.6299 -60.6717 61.5282 -89.9596 90.0021 61.9648 -179.1609 -60.221 -120.0047 59.9813 26.6433 145.6538 -96.7366 -60.019 61.092 -179.51 177.7255 -61.1634 58.2346 60.0488 179.7841 -61.7797 -177.6845 -57.9493 60.487 -59.9989 -177.7663 61.4684 178.1211 60.3537 -60.4117 -49.5858 71.9269 -169.7079 159.4406 -79.0466 39.3185 49.6319 -71.8689 170.0423 -158.8753 79.6239 -38.465 -119.9673 59.9998 89.7384 -90.2945 53.7743 -67.6352 174.7682 -68.0412 170.5493 52.9527 177.1733 55.7638 -61.8328 -53.813 67.2007 -175.4357 -174.622 -53.6083 63.7553 68.7311 -170.2552 -52.8916 -30.2756 149.7328 89.4335 -90.5581 -151.6427 28.3657 -0.003 179.9737 -179.9707 0.0059 -179.9749 0.3779 -0.0063 -179.6534 29.9231 -149.9864 -150.085 30.0054 179.9763 -0.0227 -0.0008 -179.9998 0.0015 -179.9048 179.6539 -0.2523 -179.8959 0.4645 0.0096 -179.6299 179.9078 1.134 0.0023 -178.7715 -0.0042 179.9763 179.9948 -0.0247 0.0039 -179.9767 179.9102 -0.0704 179.943 -0.0189 -0.4095 179.6285 179.9775 -0.0048 -1.2049 178.8127 -0.0007 -179.9867 179.9815 -0.0045 0.0691 -179.9449 -179.9694 0.0166 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 286 318 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 53 53 53 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= 24753 NPrTT= 124913 LenC2= 18521 LenP2D= 55641. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 2.67D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 286 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00198 0.00312 0.00393 0.00686 0.00774 0.00805 0.00937 0.00971 0.01151 0.01204 0.01390 0.01523 0.01612 0.01909 0.01921 0.01972 0.02020 0.02085 0.02122 0.02155 0.02157 0.02160 0.02163 0.02175 0.02236 0.02274 0.02314 0.02368 0.02398 0.02423 0.02566 0.02851 0.03104 0.03455 0.04282 0.04413 0.04764 0.04921 0.05318 0.05489 0.05730 0.06211 0.06256 0.06443 0.07875 0.08689 0.08936 0.08975 0.09019 0.09146 0.09864 0.10091 0.10137 0.10278 0.10463 0.10740 0.10891 0.11426 0.12791 0.13513 0.14934 0.15518 0.15543 0.15720 0.15947 0.15987 0.15997 0.16004 0.16007 0.16031 0.16069 0.16174 0.16243 0.16433 0.16551 0.16694 0.17800 0.18079 0.20925 0.21815 0.21885 0.22376 0.23061 0.23491 0.23944 0.24340 0.24584 0.24710 0.24914 0.25009 0.25098 0.25629 0.26248 0.28028 0.28799 0.29342 0.29893 0.31029 0.31936 0.32525 0.33327 0.33757 0.33807 0.33849 0.33902 0.33962 0.34016 0.34029 0.34061 0.34116 0.34202 0.34254 0.34276 0.34303 0.34365 0.34411 0.34419 0.34538 0.34760 0.35058 0.35142 0.35252 0.35270 0.35272 0.35342 0.35497 0.36015 0.36339 0.37334 0.37767 0.38580 0.39292 0.39567 0.40616 0.41449 0.41980 0.43379 0.43898 0.44395 0.45622 0.46239 0.46450 0.47058 0.48015 0.48895 0.49279 0.50399 0.52281 0.53322 0.62337 0.64096 0.70652 0.90544 RFO step: Lambda=-8.08623085D-08. 1 2 3 0.00184625 0.00000151 0.00000000 0.00000114 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 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 3.47292 2.39254 2.64391 2.78621 2.65483 2.77399 2.64927 2.79867 2.80398 2.80513 2.77089 2.79581 2.80963 2.67315 2.90734 2.11710 2.08153 2.90249 2.09078 2.11505 2.10632 2.08651 2.10505 2.07881 2.90954 2.09363 2.12506 2.70051 2.70329 2.83647 2.65514 2.66304 2.06775 2.68471 2.66852 2.67237 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0.00011 0.00030 0.00019 0.00037 0.00010 0.00016 0.00003 0.00008 -0.00002 -0.00002 -0.00002 -0.00002 0.00004 0.00004 0.00005 0.00005 -0.00023 -0.00012 -0.00042 -0.00032 -0.00013 -0.00031 -0.00018 -0.00035 0.00032 0.00018 0.00050 0.00036 -0.00021 -0.00006 -0.00030 -0.00015 3.47289 2.39250 2.64402 2.78618 2.65487 2.77408 2.64913 2.79867 2.80388 2.80497 2.77090 2.79580 2.80970 2.67311 2.90734 2.11716 2.08155 2.90249 2.09080 2.11512 2.10635 2.08653 2.10506 2.07882 2.90964 2.09366 2.12500 2.70053 2.70327 2.83646 2.65515 2.66306 2.06777 2.68466 2.66862 2.67239 2.06778 2.66914 2.07047 2.65379 2.06617 2.67450 2.06544 2.06814 2.69574 2.71152 2.08117 2.07959 2.09205 2.09103 2.07832 2.09016 2.09348 2.07958 2.08022 2.11162 2.04568 2.06193 1.92932 1.98682 1.95977 1.94435 2.07455 2.08633 1.93040 1.93794 1.89365 1.89818 1.89938 1.90377 1.92129 1.89900 1.95529 1.90263 1.89401 1.89080 1.92159 1.94986 1.90356 1.89247 1.89962 1.89596 1.92429 1.91216 1.91933 1.89871 1.91450 1.89447 2.00428 1.89105 1.96698 1.87493 1.87160 1.84660 2.14393 2.12044 2.01802 2.12718 2.10371 2.05229 2.10563 2.03123 2.14457 2.13104 2.07033 2.08154 2.05053 2.14605 2.08657 2.09258 2.08267 2.10748 2.10278 2.08348 2.09676 2.09720 2.04858 2.13718 2.10738 2.13832 2.03738 2.07672 2.09301 2.11338 1.99417 2.19079 2.09730 2.16050 2.01288 2.10937 2.06940 2.13979 2.06834 1.81979 1.94019 1.93750 1.93585 1.91514 1.91381 1.94193 1.83290 1.93665 1.91845 1.91351 1.91910 1.92253 1.83009 1.93099 1.92018 1.92512 1.93301 -2.66477 0.52327 2.89004 -1.30630 0.82906 -0.05501 3.05526 1.11121 -3.09719 -1.02438 -2.24539 1.01203 1.08314 -3.13474 -1.04997 -1.01313 1.09593 -3.09524 3.04533 -1.12879 0.96323 1.01579 3.09973 -1.09337 -3.02787 -0.94394 1.14615 -1.18817 2.99927 0.96201 2.88613 0.79039 -1.24687 -0.98898 1.11484 -3.07221 2.76082 -1.41854 0.67759 0.99846 -1.09064 3.11171 -2.75595 1.43813 -0.64271 -2.75759 0.33922 1.04192 -2.14446 0.99203 -1.14600 3.07766 -1.14051 3.00465 0.94512 3.07067 0.93264 -1.12689 -1.00162 1.09560 -3.11775 -3.08334 -0.98612 1.08371 1.14393 -3.04203 -0.97220 0.07684 -3.06843 2.18147 -0.96379 -2.12354 1.01438 0.05925 3.13475 -3.03999 0.03551 -3.11244 0.05432 -0.01258 -3.12901 -0.03360 3.11673 3.11161 -0.02124 3.04929 -0.06049 -0.02883 -3.13861 -0.01678 -3.13875 3.09949 -0.02248 -3.11751 0.00160 0.01566 3.13476 3.13332 -0.02425 0.00064 3.12626 -0.00234 -3.13059 3.10698 -0.02127 0.02446 -3.13064 -3.13691 -0.00882 3.09040 -0.01821 -0.02752 -3.13614 -3.11231 -0.01444 0.04436 -3.14095 0.07389 3.10446 -3.01873 0.01184 -0.08103 -3.10686 3.03024 0.00441 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000013 0.008701 0.001846 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.393359e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 1 2 3 3 4 4 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 12 12 13 13 14 15 16 16 17 17 18 18 19 19 20 20 21 21 22 23 24 26 26 26 27 27 27 28 28 28 15 14 23 26 24 27 25 28 8 9 12 10 11 13 10 29 30 11 31 32 33 34 35 36 14 37 38 15 16 17 18 19 39 20 21 22 40 22 41 24 42 23 43 44 25 25 45 46 47 48 49 50 51 52 53 1.8378 1.2661 1.3991 1.4744 1.4049 1.4679 1.4019 1.481 1.4838 1.4844 1.4663 1.4795 1.4868 1.4146 1.5385 1.1203 1.1015 1.5359 1.1064 1.1192 1.1146 1.1041 1.1139 1.1001 1.5397 1.1079 1.1245 1.4291 1.4305 1.501 1.405 1.4092 1.0942 1.4207 1.4121 1.4142 1.0942 1.4124 1.0956 1.4043 1.0934 1.4153 1.093 1.0944 1.4265 1.4349 1.1013 1.1005 1.107 1.1065 1.0998 1.1061 1.1078 1.1005 1.1008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 23 24 25 8 8 9 10 10 11 6 6 6 10 10 29 6 6 6 11 11 31 7 7 7 8 8 33 7 7 7 9 9 35 6 6 6 14 14 37 7 7 15 2 2 12 1 1 13 13 13 19 14 14 20 15 15 22 16 16 22 17 17 24 17 17 23 18 18 19 3 3 21 4 4 20 5 5 23 3 3 3 45 45 46 4 4 4 48 48 49 5 5 5 51 51 52 3 4 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 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 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 26 27 28 9 12 12 11 13 13 10 29 30 29 30 30 11 31 32 31 32 32 8 33 34 33 34 34 9 35 36 35 36 36 14 37 38 37 38 38 15 16 16 12 17 17 13 18 18 19 39 39 20 21 21 22 40 40 22 41 41 24 42 42 23 43 43 19 44 44 21 25 25 20 25 25 23 24 24 45 46 47 46 47 47 48 49 50 49 50 50 51 52 53 52 53 53 121.0075 117.2092 118.1376 110.5381 113.8362 112.2786 111.4048 118.8651 119.5362 110.5988 111.0357 108.4968 108.7593 108.8293 109.0802 110.0805 108.7995 112.0257 109.0132 108.5228 108.3409 110.0997 111.7181 109.0665 108.4264 108.8415 108.633 110.2545 109.5605 109.9725 108.7859 109.6911 108.5429 114.8395 108.3465 112.6998 107.4353 107.2257 105.8012 122.8386 121.4927 115.6231 121.876 120.5308 117.5928 120.6465 116.3773 122.875 122.0997 118.6222 119.2625 117.4844 122.9627 119.551 119.8966 119.3281 120.7498 120.4813 119.3747 120.1344 120.1584 117.3712 122.457 120.7495 122.5182 116.7263 118.9864 119.9212 121.0878 114.2443 125.5434 120.1597 123.7881 115.3279 120.8595 118.5695 122.5969 118.5106 104.2608 111.1672 111.0086 110.918 109.733 109.6528 111.2699 105.0204 110.9603 109.917 109.634 109.9541 110.1599 104.8507 110.6349 110.0181 110.2966 110.7591 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 26 26 23 23 23 27 27 24 24 24 28 28 25 25 25 9 9 9 12 12 12 8 8 8 12 12 12 8 8 8 9 9 9 11 11 11 13 13 13 10 10 10 13 13 13 10 10 11 11 6 6 6 29 29 29 30 30 30 6 6 6 31 31 31 32 32 32 6 6 37 37 38 38 7 7 16 16 7 7 15 15 2 2 12 12 1 1 13 13 13 13 39 39 14 14 21 21 14 14 20 20 15 15 40 40 16 16 41 41 17 17 42 42 17 17 43 43 3 3 21 21 4 4 20 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 24 24 24 23 23 26 26 26 24 24 27 27 27 25 25 28 28 28 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 12 12 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 23 23 23 23 25 25 25 25 25 25 25 21 25 45 46 47 20 25 48 49 50 23 24 51 52 53 10 29 30 10 29 30 11 31 32 11 31 32 14 37 38 14 37 38 8 33 34 8 33 34 9 35 36 9 35 36 15 16 15 16 7 33 34 7 33 34 7 33 34 7 35 36 7 35 36 7 35 36 2 17 2 17 2 17 1 18 1 18 19 39 19 39 20 21 20 21 22 40 22 40 22 41 22 41 24 42 24 42 23 43 23 43 19 44 19 44 18 44 18 44 4 25 4 25 3 25 3 25 5 24 5 24 5 23 5 -152.7966 29.8545 165.7067 -74.7254 47.6211 -3.1164 175.0948 63.6153 -177.5067 -58.7451 -128.6649 57.9629 61.901 -179.7651 -60.3143 -58.0554 62.7839 -177.3507 174.4912 -64.6694 55.196 58.205 177.6024 -62.6429 -173.4893 -54.0919 65.6628 -68.0545 171.8553 55.1315 165.3977 45.3075 -71.4162 -56.666 63.8689 -176.0287 158.1797 -81.2854 38.8171 57.2045 -62.4911 178.2855 -157.9037 82.4007 -36.8227 -158.0022 19.4338 59.6897 -122.8742 56.8454 -65.6515 176.3449 -65.338 172.1652 54.1616 175.9396 53.4428 -64.5608 -57.3873 62.7762 -178.636 -176.6544 -56.4909 62.0969 65.5408 -174.2957 -55.7079 4.374 -175.8323 124.9668 -55.2395 -121.6931 58.1006 3.3981 179.6079 -174.1772 2.0326 -178.331 3.1168 -0.72 -179.2723 -1.8571 178.6481 178.3463 -1.1485 174.7099 -3.4678 -1.6505 -179.8282 -0.9602 -179.835 177.5831 -1.2917 -178.6265 0.0747 0.8863 179.5874 179.5201 -1.3985 0.0353 179.1167 -0.1332 -179.3688 178.0181 -1.2174 1.3991 -179.3745 -179.7346 -0.5083 177.0802 -1.0364 -1.5528 -179.6694 -178.3152 -0.8099 2.552 -179.9428 4.2151 177.8619 -172.9891 0.6577 -4.6311 -178.007 173.6371 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.6886999999997 AuxInfo=1/0/N:26,27,28,22,19,18,16,8,9,10,11,21,20,12,17,15,13,14,23,24,25,1,6,7,2,3,4,5/E:(1,2)(8,9)(10,11)(12,13)(19,20)(26,27)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:53ClO1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s2s12;s1s13;s13;s14;s15;s16;s17;s17;s18s19;s3s21;s4s20;s5s23s24;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3611617 0.0550426 0.0527450 -13.99033 -13.98338 -9.98363 -9.96649 -9.96550 -9.96471 -9.95330 -9.94684 -9.94500 -9.94304 -9.94061 -9.92665 -9.91742 -9.91536 -9.91419 -9.91414 -9.91184 -9.91006 -9.90946 -9.90810 -9.90712 -9.90454 -9.90417 -9.18137 -7.00668 -6.99354 -6.99248 -1.00372 -0.98550 -0.97352 -0.97003 -0.87294 -0.84573 -0.81022 -0.80262 -0.76488 -0.72007 -0.70650 -0.69701 -0.69513 -0.67203 -0.66173 -0.65643 -0.63822 -0.63095 -0.60121 -0.58718 -0.56638 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0.06599 0.00189 0.00135 0.01596 -0.00598 -0.35694 -0.04203 -0.18377 -0.03991 -0.40162 -0.72460 -0.48881 -0.22356 -0.23949 0.05389 0.10979 -0.08167 -0.40333 -0.12014 -0.18769 0.02178 0.61424 0.21793 0.77205 0.29987 0.04222 -0.03031 0.06607 -0.03087 0.15053 0.07838 0.06115 -0.09686 -0.18766 0.22744 0.06344 0.20408 0.15047 -0.06329 -0.51408 0.15484 -0.28471 -0.51316 -0.01328 0.60132 -0.01997 -0.35398 0.23194 -0.22720 0.15233 -0.04104 -0.09377 -0.21642 0.06630 0.24519 0.68883 0.00674 -0.26486 0.65986 0.39612 0.26460 -0.29914 -0.16864 0.28427 -0.02693 -0.28064 0.32078 -0.03460 0.48418 -0.56492 0.33381 0.15108 -0.37034 0.30065 0.18935 -0.01889 -0.11594 -0.12052 -0.00491 -0.02763 -0.02333 0.05029 -0.01073 0.02701 0.02846 -0.12380 0.04032 -0.09426 0.07251 0.16804 -0.10400 0.09290 0.03872 0.00531 0.18870 0.09864 0.23370 -0.05048 -0.06294 -0.07999 0.03821 0.10845 -0.14468 -0.06740 0.03925 0.05263 -0.05560 -0.07035 -0.06726 0.09049 -0.17071 0.10472 -0.14251 0.35350 -0.02760 0.01609 0.02284 -0.07813 -0.01850 -0.11426 0.02135 -0.02265 0.15641 -0.15027 -0.08366 -0.05022 0.00789 -0.04950 0.04050 -0.02696 0.35878 -0.49981 0.31412 0.16512 -0.47424 0.21389 -0.03833 0.02982 0.16789 -0.28994 0.55782 -0.63428 -0.48532 -0.27255 0.19216 -0.80371 0.21772 0.04565 0.12502 0.19958 -0.13917 0.36247 0.28831 0.11732 -0.28330 0.18491 -0.34727 -0.16048 0.18842 -0.09561 -0.13304 0.07678 0.42279 0.07816 -0.90639 0.01850 0.50625 0.01926 0.07565 -0.62883 0.40320 -0.55862 -0.21921 1.22683 0.19905 -1.40829 0.32827 -0.16184 -0.24323 -0.02811 -0.25189 -0.43294 0.18238 0.87018 0.03884 0.00426 0.10172 -0.11217 0.12608 -0.03665 -0.00830 0.00072 0.02886 0.01150 0.00036 0.02225 0.11382 0.14651 0.00028 0.00015 0.00040 -0.00048 -0.00409 -0.00441 -0.11629 -0.05379 0.01742 -0.08394 -0.11403 0.01104 -0.00114 0.00453 -0.00640 0.00980 0.02496 -0.00668 0.00147 0.00247 -0.00016 0.00168 0.00952 -0.00013 -0.00788 0.00111 0.00001 -0.00876 -0.01186 0.02007 0.02047 -0.00009 1 Cl 1S 2S 3S 4S 5S 6S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 52 H 1S 2S 53 H 1S 2S 1 -0.5197 -1.1056 -2.2689 2.5768 -154.3525 -161.3388 -172.5759 1.9795 14.5277 -1.7955 8.4033 1.4169 -9.8201 1.9795 14.5277 -1.7955 36.7273 43.0502 31.7040 -81.1199 125.8419 -89.1250 -47.0214 -8.4255 5.4530 -22.5318 -20648.7063 -2252.9300 -1478.9100 22.8324 318.7813 244.3863 -55.3205 142.1006 -82.2087 -3720.0792 -3803.4839 -681.6040 185.4998 119.8779 78.9931 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.6886999999997 AuxInfo=1/0/N:26,27,28,22,19,18,16,8,9,10,11,21,20,12,17,15,13,14,23,24,25,1,6,7,2,3,4,5/E:(1,2)(8,9)(10,11)(12,13)(19,20)(26,27)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:53ClO1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s2s12;s1s13;s13;s14;s15;s16;s17;s17;s18s19;s3s21;s4s20;s5s23s24;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4347229 0.0477944 0.0437191 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= 310 310 311 312 313 MxSgAt= 53 MxSgA2= 53. 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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 53 53 53 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= 24753 NPrTT= 124913 LenC2= 17770 LenP2D= 53445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.21D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 306 306 306 307 308 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1683.44766946026 -1683.48602636513 -0.038356904871 -1683.76523808276 -0.279211717628 -1683.75660829949 0.008629783269 -1683.87985303243 -0.123244732943 -1683.88856082775 -0.008707795319 -1683.88948618245 -0.000925354700 -1683.88970112849 -0.000214946043 -1683.88971413621 -0.000013007717 -1683.88995791343 -0.000243777223 -1683.88996659916 -0.000008685730 -1683.88996417747 0.000002421697 -1683.88996708656 -0.000002909095 -1683.88996717747 -0.000000090906 -1683.88996718000 -0.000000002530 -1683.88996718022 -0.000000000224 -1683.88996718016 0.000000000067 -1683.88996718 17 1.678768042704e+03 -9.315828390212e+03 3.269946110971e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 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. -2.04450289e-01 -4.34976756e-01 -8.92635657e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.022986503 -0.033623210 -0.013148993 0.016662315 0.043009667 0.013944006 -0.023148101 -0.015691488 0.024749921 -0.002499935 0.009668502 -0.037696529 -0.021295592 -0.015941374 0.016272847 0.000230702 0.002356437 0.008166336 -0.016806747 -0.018213088 -0.008451763 0.010554554 0.009068073 -0.003892178 0.006949111 0.003528091 0.007834960 0.004449126 -0.003513912 0.004013211 -0.003146295 0.000529114 -0.006123721 0.007846087 0.010748944 0.001730493 0.003863417 0.008433365 0.002862103 -0.024755916 -0.022446882 -0.008254373 0.013631986 0.019927273 0.010582433 0.001908616 0.004503605 0.000744764 0.040358307 -0.000382424 0.016189747 0.008095704 -0.005256552 -0.005849919 0.004349083 0.009998519 0.003458274 -0.011640571 0.016948980 -0.011701295 -0.013044664 -0.018641904 0.000353197 0.009746556 0.001761960 -0.002689002 0.012758118 0.000267628 0.004427023 0.020479410 0.003627616 0.015509050 -0.002303244 0.003620148 -0.004559099 0.000169117 -0.010288070 -0.009653364 -0.011705106 0.010639827 0.008522387 -0.010144045 0.003193724 -0.022649068 0.000191335 -0.009597188 -0.010960734 -0.005741556 0.003063336 0.005594558 -0.003112056 -0.001151659 0.006609717 0.000817488 -0.009506001 -0.010631370 -0.004675823 0.010710334 0.006926266 0.002856315 0.000150863 -0.004912470 -0.000668067 0.004664616 0.012117740 0.004617530 -0.003215350 -0.002831730 0.001040098 -0.005809244 0.006749503 -0.007083567 -0.010902115 -0.007771013 -0.005435217 0.001662513 0.003405063 -0.000224009 -0.004869816 -0.003565473 0.003616556 0.005236746 0.002294020 0.003305426 0.004054804 0.001311559 0.002124210 -0.004551374 0.002095694 0.005832005 -0.000090263 -0.002489661 -0.003529176 -0.002706563 0.003290710 -0.001315743 0.001326700 -0.009697513 0.009678187 -0.002626066 -0.003188087 0.003079446 0.004231344 0.007775172 -0.000329493 0.002504451 -0.005206388 -0.006495186 -0.003190235 0.005845772 0.006444201 0.001593800 -0.003273704 -0.005088010 -0.005789398 0.000352731 0.001519615 0.006973195 -0.004531809 0.043009667 0.010907655 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1683.94469943006 -1683.94471680981 -0.000017379753 -1683.94471671273 0.000000097087 -1683.94471687262 -0.000000159889 -1683.94471688431 -0.000000011690 -1683.94471688652 -0.000000002218 -1683.94471688667 -0.000000000147 -1683.94471688676 -0.000000000086 -1683.94471688676 -0.000000000005 -1683.94471689 9 1.676718757709e+03 -9.153193031168e+03 3.190023246843e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 365444 IEndB= 365444 NGot= 402653184 MDV= 402418963 LenX= 402418963 LenY= 402304278 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -100.695026 -18.805146 -18.793507 -18.791421 -18.752281 -14.008155 -13.991436 -9.988202 -9.977661 -9.974627 -9.974329 -9.958701 -9.955818 -9.950347 -9.946919 -9.945358 -9.932452 -9.923317 -9.922289 -9.920794 -9.918508 -9.912863 -9.911406 -9.911004 -9.909451 -9.906121 -9.904161 -9.903249 -9.174056 -6.999647 -6.986279 -6.985787 -0.985655 -0.970696 -0.955046 -0.947882 -0.870625 -0.835875 -0.789339 -0.786858 -0.749602 -0.711978 -0.698088 -0.693316 -0.690797 -0.666371 -0.658140 -0.657492 -0.634085 -0.624434 -0.599303 -0.585156 -0.564861 -0.549013 -0.543817 -0.531876 -0.505988 -0.496592 -0.480014 -0.473910 -0.466704 -0.455203 -0.440301 -0.439954 -0.430711 -0.426950 -0.425575 -0.420192 -0.414023 -0.412253 -0.403610 -0.400738 -0.399197 -0.392134 -0.391765 -0.389959 -0.386955 -0.378105 -0.375403 -0.368174 -0.358553 -0.354712 -0.350436 -0.343537 -0.336779 -0.328180 -0.325153 -0.320229 -0.312748 -0.310538 -0.307114 -0.305487 -0.304013 -0.297568 -0.290077 -0.281648 -0.279139 -0.263348 -0.258085 -0.241677 -0.239341 -0.215851 -0.203295 -0.200270 -0.195766 -0.168268 -0.163841 -0.091929 -0.038582 -0.032579 -0.031814 -0.009894 -0.002049 0.010976 0.042450 0.053379 0.071451 0.083350 0.084159 0.089394 0.090923 0.095370 0.102611 0.105828 0.110699 0.116082 0.121823 0.127971 0.129655 0.133131 0.135953 0.146136 0.149043 0.150194 0.152341 0.156953 0.159248 0.161820 0.162365 0.163260 0.173347 0.176027 0.178045 0.179544 0.180931 0.185086 0.188813 0.192016 0.196586 0.200342 0.206170 0.208157 0.211214 0.214227 0.219039 0.226662 0.230567 0.233465 0.238754 0.245132 0.253376 0.256486 0.259861 0.261750 0.267739 0.275594 0.281470 0.281736 0.285173 0.291116 0.292413 0.303891 0.305264 0.311299 0.311889 0.318964 0.327829 0.332412 0.334467 0.335152 0.342390 0.351520 0.352095 0.357066 0.359979 0.365529 0.366997 0.373119 0.374928 0.376966 0.385892 0.389310 0.391933 0.393671 0.400580 0.407319 0.411573 0.414172 0.419626 0.423593 0.428905 0.431352 0.436071 0.441606 0.446898 0.454789 0.464141 0.466220 0.471799 0.479878 0.485365 0.492445 0.505694 0.513921 0.527119 0.533616 0.542636 0.557733 0.570946 0.573777 0.586020 0.594223 0.605067 0.616731 0.619834 0.621742 0.633178 0.633243 0.647333 0.657056 0.668623 0.688760 0.702922 0.725409 0.734814 0.739461 0.754884 0.757782 0.765069 0.778837 0.785459 0.801514 0.812584 0.815066 0.831213 0.846182 0.847812 0.852974 0.861826 0.869609 0.880623 0.892247 0.900512 0.906311 0.926246 0.932302 0.939729 0.950822 0.961016 0.972858 0.978597 0.993101 1.013256 1.015903 1.024842 1.028035 1.037662 1.039948 1.054323 1.059089 1.061889 1.071675 1.078945 1.084528 1.107148 1.110289 1.127847 1.129533 1.131352 1.139077 1.152502 1.158034 1.164888 1.168123 1.172190 1.174773 1.176909 1.197198 1.220260 1.230338 1.245316 1.259842 1.275575 1.298268 1.327049 1.337997 1.404449 1.433659 1.469922 1.533641 1.576336 1.619414 1.677121 1.725853 1.750008 1.810589 5.898471 5.921230 5.955905 8.840828 22.282175 22.305894 22.499591 22.510841 22.514857 22.526523 22.533149 22.545400 22.575780 22.576223 22.583148 22.608283 22.634462 22.646013 22.655617 22.674621 22.683716 22.689456 22.725640 22.776077 22.793739 31.565753 31.581486 41.534598 41.546073 41.548766 41.571197 217.744361 137.016881 29.116499 29.117284 29.116831 29.117038 22.047253 22.048640 15.955371 15.955381 15.955596 15.955417 15.958252 15.955889 15.956389 15.958393 15.958650 15.955874 15.953046 15.957371 15.957217 15.957408 15.952726 15.956849 15.954944 15.952567 15.955677 15.954703 15.956121 21.398112 20.479371 20.497118 20.497450 2.456778 2.532223 2.649316 2.605093 1.719904 1.821823 2.026746 1.631820 2.182696 1.696141 1.747555 1.524354 1.559162 1.731392 1.825200 1.670075 1.693216 1.650397 1.699850 1.451657 1.667710 1.597377 1.564568 1.630047 1.607802 1.415278 1.481322 1.501803 1.389162 1.662255 1.580621 1.307150 1.367040 1.242556 1.278592 1.165793 1.193530 1.230906 1.361930 1.336170 1.254689 1.244076 1.326892 1.492385 1.414934 1.386719 1.560790 1.416451 1.241624 1.604504 1.275565 1.262395 1.467833 1.473555 1.521982 1.445430 1.578695 1.677201 1.314675 1.743964 1.572896 1.517650 2.079610 2.089949 1.778035 1.798632 2.328356 1.315454 2.232175 1.552525 2.221587 1.916080 1.918940 1.698134 1.651674 1.839601 1.506284 1.702247 1.578417 2.580099 1.929322 2.077997 1.895204 1.980990 1.372074 1.277459 1.560941 1.533074 1.309797 1.511619 1.405629 1.849255 1.323264 1.470945 1.238669 1.531393 1.372892 1.190270 1.287783 1.391562 1.434031 1.476854 1.411494 1.582992 1.226196 1.502291 1.449600 1.492032 1.480347 1.206511 1.369601 1.384937 1.426889 1.149891 1.654417 1.541349 1.935201 1.533708 1.052730 1.582597 1.542016 1.374387 1.411361 1.307128 1.284399 2.052489 1.489041 1.614412 1.477135 1.583727 1.394582 1.542466 1.609685 2.012540 1.613895 1.599165 1.638057 2.071768 1.529381 2.007298 2.091891 1.654607 1.738575 1.530994 1.765331 1.578122 1.568895 1.531106 1.941349 1.712108 2.026298 1.666311 1.843614 1.915496 1.914174 1.669173 2.076680 1.630254 1.771977 1.786396 2.060860 2.154402 1.940935 1.715054 1.712193 1.580652 2.161621 2.059129 2.389192 1.803583 2.152185 2.069183 1.884537 2.479294 2.252690 1.870128 1.893422 2.257135 2.029954 2.224750 2.146941 2.150882 1.642914 1.786902 2.541062 2.257658 2.235957 2.624718 2.714194 2.123764 2.455219 2.423288 2.300152 2.760798 2.191326 2.146151 2.165850 2.360727 2.100773 3.004334 2.561888 2.765943 2.567761 2.593465 2.632930 2.610526 2.336009 2.605796 2.612064 2.731294 2.799348 2.672899 2.658324 2.813989 2.842769 2.590609 2.589827 2.677219 2.658147 2.871815 2.896333 2.898908 2.917939 2.840207 2.932202 2.787711 2.833067 2.808458 2.777836 2.878203 2.877063 2.939079 2.678422 2.939436 2.820402 2.656391 2.788159 2.655608 2.771596 2.795315 2.841649 2.789751 2.783601 2.910474 2.841927 2.839819 2.786009 2.711913 2.722370 2.824738 2.969156 2.896143 2.824594 2.795219 2.758352 2.820678 2.789290 3.070239 2.973551 2.866882 2.887830 2.817284 2.867814 2.910980 2.959079 2.949112 2.945892 2.941533 4.317520 4.058889 5.130013 5.423940 5.355645 5.450437 16.517416 16.580991 16.512637 34.869927 57.408938 57.409035 57.393109 57.394624 57.406374 57.393238 57.405282 57.406520 57.407763 57.406601 57.410967 57.397885 57.400499 57.387492 57.393119 57.395271 57.391808 57.388463 57.400299 57.381811 57.384278 80.071015 80.069926 105.843244 105.841644 105.843949 105.840295 561.949817 1.676718757709D+03 PT28977.400S Wed May 3 20:00:43 2017 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 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S|52 H 1S|2S|53 H 1S|2S 0.74381 1.22405 0.97433 1.00981 1.08817 0.91569 1.79869 1.79002 1.80021 0.22729 0.22805 0.22754 0.87581 0.76492 0.89107 0.85145 0.68615 0.90510 1.13248 0.85917 0.97389 0.86351 1.29707 1.10366 0.98919 0.39627 0.22147 0.33197 1.13215 0.85960 0.93095 0.88767 1.30160 1.00459 1.18365 0.43568 0.15765 0.37020 1.13213 0.85962 0.92718 0.89379 1.22565 1.10671 1.16211 0.34526 0.24618 0.38939 1.13216 0.85957 0.93166 0.89125 1.10054 1.36129 1.02305 0.29589 0.46434 0.18814 1.15938 0.83082 0.83381 0.75584 0.89974 1.04912 1.07487 0.06031 0.18187 0.19165 1.15901 0.83123 0.79686 0.73913 0.95001 1.09594 1.07446 0.10171 0.24566 0.22269 1.17425 0.81411 0.72994 0.63803 0.91048 0.93061 0.82515 0.10346 0.15174 0.09684 1.17428 0.81413 0.73290 0.61721 0.85523 0.85118 0.95183 0.04318 0.12952 0.21031 1.17429 0.81415 0.73311 0.62907 0.83646 0.85999 0.95329 0.06490 0.14032 0.20168 1.17429 0.81412 0.73241 0.63329 0.90523 0.90831 0.83477 0.11722 0.16284 0.11923 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1.17464 0.81368 0.78932 0.36749 0.92529 0.86448 0.66381 0.05784 0.06713 0.18497 1.17448 0.81387 0.74204 0.70422 0.92892 0.74393 0.85993 0.08616 -0.02439 0.26870 1.17435 0.81409 0.75020 0.53718 0.92783 0.90806 0.78955 0.02047 0.14603 0.27493 1.17434 0.81381 0.74895 0.48274 0.89845 0.91873 0.79503 -0.09169 -0.34387 0.22896 1.17439 0.81408 0.75479 0.51642 0.90363 0.94114 0.76912 0.01115 0.10176 0.23606 1.17441 0.81412 0.75366 0.53377 0.91444 0.93660 0.75544 0.00985 0.10506 0.24499 1.17426 0.81397 0.74031 0.58507 0.89703 0.95535 0.79781 0.13190 0.18681 0.26161 1.17430 0.81393 0.74441 0.60290 0.91032 0.93768 0.78933 0.13746 0.15281 0.24954 1.17439 0.81420 0.75238 0.52835 0.93622 0.89923 0.77769 0.14706 -0.03490 0.25415 1.17442 0.81387 0.76735 0.34448 0.94209 0.77086 0.82709 -0.07124 -0.02145 0.21110 1.17442 0.81385 0.76848 0.33423 0.87340 0.83831 0.83064 -0.03224 -0.10084 0.21553 1.17435 0.81392 0.75932 0.35644 0.76802 0.92200 0.86496 -0.03519 0.07950 0.23472 1.17438 0.81431 0.75097 0.68143 0.80262 0.92506 0.89695 0.11360 0.17757 0.16174 1.17436 0.81429 0.74908 0.69018 0.96616 0.70054 0.96576 0.21132 0.07137 0.18946 1.17438 0.81429 0.74877 0.69213 0.85178 0.95755 0.81592 0.14864 0.19314 0.12514 0.50979 0.30803 0.51116 0.23732 0.51513 0.27856 0.50923 0.29512 0.51047 0.27601 0.51440 0.26063 0.51108 0.27114 0.51245 0.25797 0.50932 0.24705 0.50440 0.28672 0.51726 0.23211 0.51220 0.23748 0.51589 0.25866 0.50758 0.20121 0.51324 0.21738 0.51521 0.25278 0.51393 0.25648 0.51080 0.23546 0.51329 0.28205 0.51159 0.26047 0.51304 0.24492 0.51083 0.25352 0.51256 0.28045 0.51415 0.25348 0.50774 0.22008 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.069956 -0.221914 -0.284692 -0.291839 -0.288453 -0.073331 -0.166614 -0.374998 -0.366018 -0.430560 -0.402969 -0.449660 0.533175 0.091345 -0.297861 -0.342677 0.374569 -0.222542 -0.242332 -0.544121 -0.512677 -0.248765 0.241441 0.284225 0.061946 -0.498622 -0.532540 -0.521733 0.182187 0.251519 0.206308 0.195647 0.213517 0.224973 0.217779 0.229585 0.243623 0.208878 0.250631 0.250324 0.225456 0.291202 0.269378 0.232004 0.229594 0.253745 0.204667 0.227938 0.242034 0.235650 0.206987 0.232364 0.272182 0.00000 -1.64907867e+00 4.80209803e-01 -8.53280681e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.1915 1.2206 -2.1688 4.8747 -142.9114 -161.0095 -173.0810 3.8234 16.2595 0.7974 16.0892 -2.0089 -14.0804 3.8234 16.2595 0.7974 -297.9032 125.3909 -3.0914 -115.7565 113.5594 -103.1512 -82.5735 22.4674 -10.6624 -33.8385 -23614.1580 -2689.0114 -500.8861 369.4203 111.1875 29.7450 2.6623 -602.4993 -40.1692 -4395.6393 -4686.3025 -565.1322 121.6387 -146.1939 8.6194 0 -1683.9447169 2.892E-9 2.339E-5 11.9619615,-1.4935522,-10.4684093,2.8425856,12.0885138,0.5928734 C01[X(C21H25Cl1N2O4)] -1.6490787 0.4802098 -0.8532807 @ -0.000002671 0.000031133 0.000009348 -0.000013378 -0.000015152 -0.000048173 -0.000039864 -0.000012352 0.000048288 0.000000387 -0.000003413 -0.000010574 0.000030832 -0.000004922 -0.000009137 0.000016142 -0.000025421 -0.000027863 0.000057000 -0.000013674 -0.000049651 0.000008905 -0.000016980 0.000080638 -0.000028773 0.000093100 0.000000446 -0.000004857 -0.000006614 0.000009893 -0.000038625 -0.000018678 0.000023040 0.000030372 -0.000002571 -0.000033760 -0.000029070 0.000033366 0.000008129 0.000009412 0.000059459 0.000100425 -0.000023531 -0.000048896 -0.000008341 -0.000014836 -0.000022372 0.000005782 -0.000015169 0.000019129 -0.000009987 0.000012175 0.000015802 0.000001673 0.000005252 0.000023369 -0.000000266 0.000069570 -0.000008402 0.000024103 0.000001173 -0.000019957 -0.000026373 0.000016941 -0.000006342 -0.000005927 0.000043998 -0.000016133 -0.000030401 -0.000051096 0.000029167 -0.000019682 -0.000033756 -0.000024762 0.000021313 0.000011942 0.000006608 0.000028737 -0.000011934 -0.000021183 0.000018665 -0.000006731 -0.000001977 0.000011212 0.000005049 -0.000017721 -0.000031051 -0.000001023 0.000008444 -0.000004946 0.000003048 -0.000019078 0.000012430 0.000006646 -0.000022111 -0.000020450 0.000003614 0.000022267 0.000005864 0.000007778 0.000004206 -0.000013527 0.000000099 0.000017573 0.000009996 0.000019221 -0.000003731 -0.000010438 -0.000018497 -0.000006882 0.000010601 -0.000000574 -0.000011262 -0.000006226 -0.000019251 0.000015115 -0.000009662 0.000004466 -0.000005624 -0.000000013 -0.000004354 0.000014852 -0.000008336 -0.000016996 0.000007776 -0.000008658 0.000005254 -0.000002790 0.000006068 0.000005234 0.000002288 0.000000028 0.000010494 -0.000012910 -0.000008839 -0.000005569 -0.000011103 0.000010752 -0.000002090 0.000012584 -0.000024081 0.000011152 -0.000006031 -0.000022308 -0.000011058 -0.000001864 0.000001472 0.000007699 0.000006563 0.000006665 0.000006591 -0.000007516 0.000008156 -0.000019617 -0.000005425 0.000001226 0.000002876 0.000001046 -0.000016277 379.6886999999997 AuxInfo=1/0/N:26,27,28,22,19,18,16,8,9,10,11,21,20,12,17,15,13,14,23,24,25,1,6,7,2,3,4,5/E:(1,2)(8,9)(10,11)(12,13)(19,20)(26,27)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:53ClO1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s2s12;s1s13;s13;s14;s15;s16;s17;s17;s18s19;s3s21;s4s20;s5s23s24;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000028737 EM64L-G09RevD.01 3-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 153 C1[X(C21H25ClN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 379.6886999999997 0 1 AuxInfo=1/0/N:26,27,28,22,19,18,16,8,9,10,11,21,20,12,17,15,13,14,23,24,25,1,6,7,2,3,4,5/E:(1,2)(8,9)(10,11)(12,13)(19,20)(26,27)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:53ClO1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s2s12;s1s13;s13;s14;s15;s16;s17;s17;s18s19;s3s21;s4s20;s5s23s24;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7431.inp" -scrdir="/scratch/" chk=000028737-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000028737 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 35 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000110 0.000031 0.035621 0.010160 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.449981e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2602.5063575627 338 784 338 107 107 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 53 53 53 1.00e+00 60 F C21H25ClN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 379.6886999999997 AuxInfo=1/0/N:26,27,28,22,19,18,16,8,9,10,11,21,20,12,17,15,13,14,23,24,25,1,6,7,2,3,4,5/E:(1,2)(8,9)(10,11)(12,13)(19,20)(26,27)/CRV:4.3,5.3,6.3,7.3,12.3,13.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,25.1/rA:53ClO1OOONNCCCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s6;s6;s7s8;s7s9;s6;s7;s2s12;s1s13;s13;s14;s15;s16;s17;s17;s18s19;s3s21;s4s20;s5s23s24;s3;s4;s5;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s16;s18;s19;s20;s21;s22;s26;s26;s26;s27;s27;s27;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4347229 0.0477944 0.0437191 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= 24753 NPrTT= 124913 LenC2= 17770 LenP2D= 53445. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 338 RedAO= T EigKep= 3.21D-04 NBF= 338 NBsUse= 338 1.00D-06 EigRej= -1.00D+00 NBFU= 338 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= 306 306 307 308 308 MxSgAt= 53 MxSgA2= 53. 1 Closed 1 0 1 -1683.53467654570 -1683.52910617745 0.005570368248 -1683.80385026316 -0.274744085706 -1683.83641035080 -0.032560087640 -1683.93776192947 -0.101351578678 -1683.94334225159 -0.005580322115 -1683.94449749013 -0.001155238542 -1683.94470439079 -0.000206900658 -1683.94472692120 -0.000022530413 -1683.94475003570 -0.000023114495 -1683.94475489012 -0.000004854428 -1683.94475092449 0.000003965633 -1683.94475701881 -0.000006094314 -1683.94475723332 -0.000000214516 -1683.94475724000 -0.000000006678 -1683.94475724034 -0.000000000337 -1683.94475724040 -0.000000000060 -1683.94475724036 0.000000000034 -1683.94475724 18 1.676718482028e+03 -9.153192524450e+03 3.190022927619e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 366004 IEndB= 366004 NGot= 402653184 MDV= 402418403 LenX= 402418403 LenY= 402303718 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= 53. Will process 54 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 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= 402652312 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= 590000000 NMat= 162 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= 162 NMatS0= 162 NMatT0= 0 NMatD0= 162 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 160 vectors produced by pass 0 Test12= 2.47D-14 1.00D-09 XBig12= 8.48D+02 1.34D+01. AX will form 160 AO Fock derivatives at one time. 160 vectors produced by pass 1 Test12= 2.47D-14 1.00D-09 XBig12= 3.42D+02 3.09D+00. 159 vectors produced by pass 2 Test12= 2.47D-14 1.00D-09 XBig12= 1.01D+00 7.06D-02. 159 vectors produced by pass 3 Test12= 2.47D-14 1.00D-09 XBig12= 4.00D-04 1.66D-03. 107 vectors produced by pass 4 Test12= 2.47D-14 1.00D-09 XBig12= 5.22D-08 1.61D-05. 11 vectors produced by pass 5 Test12= 2.47D-14 1.00D-09 XBig12= 5.69D-12 1.78D-07. 2 vectors produced by pass 6 Test12= 2.47D-14 1.00D-09 XBig12= 2.27D-15 3.71D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 758 with 162 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 287.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 426.882 20.441 288.304 -0.084 2.780 146.679 670.500 53.135 593.338 6.359 9.120 241.998 (Enter /mnt/data/applications/G09/g09/l716.exe) PT10604S Wed May 3 20:46:05 2017 -100.69502 -18.80515 -18.79351 -18.79142 -18.75229 -14.00816 -13.99143 -9.98821 -9.97767 -9.97464 -9.97435 -9.95870 -9.95582 -9.95034 -9.94692 -9.94536 -9.93245 -9.92333 -9.92229 -9.92080 -9.91851 -9.91288 -9.91141 -9.91100 -9.90947 -9.90612 -9.90416 -9.90325 -9.17405 -6.99964 -6.98627 -6.98578 -0.98566 -0.97070 -0.95505 -0.94789 -0.87063 -0.83588 -0.78934 -0.78686 -0.74960 -0.71198 -0.69809 -0.69332 -0.69080 -0.66637 -0.65814 -0.65749 -0.63409 -0.62444 -0.59930 -0.58516 -0.56487 -0.54901 -0.54382 -0.53188 -0.50599 -0.49659 -0.48002 -0.47391 -0.46671 -0.45521 -0.44030 -0.43996 -0.43071 -0.42695 -0.42558 -0.42019 -0.41402 -0.41226 -0.40361 -0.40074 -0.39920 -0.39214 -0.39176 -0.38996 -0.38696 -0.37811 -0.37540 -0.36818 -0.35856 -0.35472 -0.35044 -0.34354 -0.33678 -0.32818 -0.32515 -0.32023 -0.31275 -0.31054 -0.30711 -0.30549 -0.30401 -0.29757 -0.29008 -0.28165 -0.27914 -0.26335 -0.25808 -0.24167 -0.23934 -0.21585 -0.20330 -0.20027 -0.19577 -0.16827 -0.16384 -0.09194 -0.03858 -0.03258 -0.03181 -0.00989 -0.00206 0.01097 0.04245 0.05338 0.07145 0.08334 0.08415 0.08939 0.09092 0.09537 0.10260 0.10582 0.11070 0.11608 0.12183 0.12797 0.12965 0.13313 0.13595 0.14614 0.14904 0.15019 0.15234 0.15695 0.15925 0.16182 0.16236 0.16326 0.17335 0.17603 0.17805 0.17954 0.18093 0.18509 0.18881 0.19200 0.19658 0.20033 0.20617 0.20815 0.21121 0.21422 0.21904 0.22666 0.23055 0.23345 0.23875 0.24513 0.25337 0.25647 0.25986 0.26175 0.26773 0.27557 0.28145 0.28169 0.28514 0.29110 0.29237 0.30388 0.30526 0.31127 0.31187 0.31896 0.32783 0.33240 0.33444 0.33514 0.34238 0.35152 0.35210 0.35705 0.35997 0.36553 0.36699 0.37311 0.37492 0.37695 0.38589 0.38931 0.39190 0.39365 0.40054 0.40732 0.41152 0.41413 0.41960 0.42360 0.42889 0.43136 0.43608 0.44160 0.44690 0.45478 0.46412 0.46621 0.47180 0.47988 0.48537 0.49244 0.50570 0.51391 0.52712 0.53363 0.54264 0.55774 0.57094 0.57376 0.58602 0.59422 0.60507 0.61674 0.61983 0.62174 0.63316 0.63324 0.64733 0.65705 0.66864 0.68875 0.70293 0.72541 0.73482 0.73945 0.75490 0.75778 0.76507 0.77884 0.78546 0.80151 0.81257 0.81504 0.83120 0.84618 0.84779 0.85297 0.86183 0.86958 0.88061 0.89224 0.90051 0.90631 0.92625 0.93229 0.93973 0.95082 0.96099 0.97286 0.97859 0.99309 1.01325 1.01591 1.02482 1.02804 1.03766 1.03994 1.05432 1.05908 1.06188 1.07166 1.07893 1.08451 1.10711 1.11026 1.12784 1.12948 1.13130 1.13906 1.15250 1.15803 1.16487 1.16812 1.17218 1.17476 1.17689 1.19717 1.22025 1.23031 1.24528 1.25982 1.27556 1.29825 1.32704 1.33799 1.40443 1.43364 1.46992 1.53364 1.57633 1.61943 1.67711 1.72586 1.75002 1.81059 5.89847 5.92122 5.95591 8.84083 22.28217 22.30589 22.49959 22.51084 22.51485 22.52652 22.53315 22.54540 22.57577 22.57622 22.58315 22.60828 22.63445 22.64601 22.65562 22.67462 22.68371 22.68944 22.72563 22.77608 22.79373 31.56576 31.58148 41.53460 41.54607 41.54876 41.57120 217.74437 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H -0.069941 -0.221887 -0.284690 -0.291856 -0.288392 -0.073403 -0.166687 -0.374748 -0.366138 -0.430720 -0.402696 -0.449617 0.533113 0.091240 -0.297920 -0.342630 0.374533 -0.222516 -0.242327 -0.544203 -0.512669 -0.248743 0.241545 0.284359 0.061740 -0.498590 -0.532540 -0.521719 0.182148 0.251485 0.206334 0.195654 0.213559 0.225004 0.217752 0.229532 0.243620 0.208865 0.250602 0.250317 0.225466 0.291223 0.269390 0.231992 0.229591 0.253738 0.204667 0.227936 0.242035 0.235653 0.207003 0.232362 0.272176 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 Cl O O O O N N C C C C C C C C C C C C C C C C C C C C C -0.069941 -0.221887 -0.284690 -0.291856 -0.288392 -0.073403 -0.166687 0.058885 0.035850 0.007843 0.044588 0.002868 0.533113 0.091240 -0.297920 -0.092028 0.374533 0.027801 -0.016861 -0.252980 -0.243279 -0.016751 0.241545 0.284359 0.061740 0.189406 0.173083 0.189823 0.00000 1.68937027e+00 -4.46276365e-01 -7.90523683e-01 4.26882467e+02 2.04414112e+01 2.88303927e+02 -8.43554433e-02 2.77969381e+00 1.46679212e+02 -4.2645 -0.0026 -0.0011 -0.0008 1.7953 5.1061 13.1634 18.2126 23.1540 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.1357 18.2028 23.1480 44.9762 50.5097 64.3912 69.9226 74.0588 88.6009 95.2744 98.3185 120.5452 140.5660 149.5572 156.5709 175.3857 182.4789 195.1552 209.3740 217.9618 227.2076 234.9922 258.8442 271.6866 282.3019 295.1937 306.2025 311.9563 322.3411 338.1424 360.6309 374.2414 393.9014 403.5878 432.0936 446.8744 464.6589 470.9116 487.6205 510.0820 526.1722 547.9335 550.5126 578.0963 621.1084 635.6570 651.9968 657.3746 680.5671 710.2284 731.3165 733.7705 750.3736 754.8027 791.5751 840.0293 852.6385 858.3901 861.9249 869.7321 883.1495 924.4234 926.7417 945.5573 947.2109 968.0856 975.4891 992.0270 1006.6747 1017.4267 1041.7661 1053.4764 1055.7792 1066.5905 1071.0844 1095.5661 1106.4035 1108.5160 1112.8248 1119.4001 1133.0891 1138.9243 1151.3876 1155.4535 1159.7617 1162.8846 1171.8035 1183.0842 1203.6966 1210.3867 1225.9247 1230.5807 1239.3102 1268.3202 1279.3464 1301.2211 1304.0140 1335.1638 1342.9359 1356.0305 1361.2462 1370.6529 1377.7379 1383.4762 1386.5617 1405.3150 1417.4104 1428.2407 1437.8934 1440.5055 1443.5726 1452.6434 1453.9327 1455.2556 1457.8426 1462.3192 1466.0344 1467.4632 1470.9729 1471.8165 1480.7301 1481.5985 1483.1578 1558.1518 1561.2990 1593.1270 1602.8637 1606.5896 2805.7917 2855.1691 2870.8794 2915.3857 2924.9846 2970.9168 2972.5025 2978.3255 3008.4492 3028.0715 3056.1843 3063.6655 3081.8365 3087.8361 3090.2118 3098.8042 3127.3338 3128.7152 3132.4126 3132.9112 3150.1807 3160.4067 3168.3285 3171.0226 3174.2923 5.9628 5.3649 6.0334 3.0147 4.8559 4.5434 4.2745 4.8059 2.3504 5.5591 2.6660 4.2075 2.5859 3.5230 1.7857 3.2674 1.6013 3.3119 2.7735 2.0859 4.2472 4.1505 2.6508 1.8431 4.4380 2.5019 4.4693 2.9833 3.9384 4.5221 5.0899 5.5185 2.8142 3.7124 5.2848 3.3715 5.9660 3.0859 4.3027 3.8254 5.7630 4.0150 4.6182 4.6627 3.0130 4.0868 4.1935 4.3274 4.2578 3.7159 4.2744 4.5620 1.3375 3.9810 4.0856 1.4211 1.5786 4.2448 1.8066 6.2801 1.4735 3.7515 1.3867 2.4621 8.5054 1.3194 6.5644 2.1925 4.9281 3.1464 2.3002 1.7447 2.4028 2.0154 5.2520 2.2072 1.2478 1.2450 1.2579 1.8174 2.6099 2.8778 1.4065 1.5987 1.5784 1.8901 1.1897 2.6528 1.1136 2.1513 1.4648 1.3415 1.3819 1.5676 1.6218 1.7674 2.1207 1.7210 1.4635 1.7517 1.7800 2.2153 1.6473 3.7209 1.4979 3.3430 1.2511 2.4894 1.1680 1.2331 1.3344 1.1291 1.0988 1.0857 1.0977 1.1988 1.0501 1.4057 1.1585 1.0687 1.4952 2.3971 1.0733 5.9100 7.7650 7.7267 7.5439 6.8506 1.0700 1.0709 1.0691 1.0684 1.0710 1.0328 1.0357 1.0350 1.0838 1.0902 1.0925 1.1044 1.0882 1.0949 1.0964 1.0901 1.1056 1.1008 1.0856 1.1052 1.0893 1.0943 1.0903 1.0918 1.1003 0.0006 0.0010 0.0019 0.0036 0.0073 0.0111 0.0123 0.0155 0.0109 0.0297 0.0152 0.0360 0.0301 0.0464 0.0258 0.0592 0.0314 0.0743 0.0716 0.0584 0.1292 0.1350 0.1046 0.0802 0.2084 0.1285 0.2469 0.1711 0.2411 0.3046 0.3900 0.4554 0.2573 0.3563 0.5813 0.3967 0.7589 0.4032 0.6028 0.5864 0.9401 0.7102 0.8246 0.9181 0.6848 0.9729 1.0503 1.1018 1.1619 1.1044 1.3469 1.4472 0.4437 1.3363 1.5083 0.5908 0.6762 1.8428 0.7908 2.7989 0.6771 1.8889 0.7017 1.2970 4.4961 0.7285 3.6803 1.2712 2.9424 1.9190 1.4708 1.1409 1.5780 1.3508 3.5500 1.5609 0.8999 0.9013 0.9178 1.3417 1.9743 2.1994 1.0986 1.2575 1.2509 1.5059 0.9625 2.1877 0.9507 1.8570 1.2970 1.1969 1.2505 1.4858 1.5639 1.7631 2.1247 1.8076 1.5551 1.8978 1.9434 2.4521 1.8423 4.1960 1.6967 3.8899 1.4809 2.9920 1.4228 1.5076 1.6384 1.4038 1.3685 1.3547 1.3745 1.5103 1.3298 1.7835 1.4769 1.3640 1.9315 3.1003 1.3910 8.4539 11.1523 11.5543 11.4193 10.4180 4.9628 5.1437 5.1914 5.3505 5.3986 5.3710 5.3916 5.4090 5.7796 5.8897 6.0121 6.1072 6.0892 6.1507 6.1685 6.1672 6.3706 6.3491 6.2758 6.3915 6.3688 6.4396 6.4487 6.4682 6.5321 0.6895 0.1063 0.3621 2.9403 0.3425 2.8884 6.8574 0.0455 4.5970 1.7170 1.7395 1.3299 9.8222 2.5720 7.5519 0.2997 2.2884 4.9448 0.0788 2.0143 1.9524 6.1265 2.3120 1.0367 5.2005 1.3295 0.6745 16.6015 3.8346 8.7927 3.1792 1.6010 4.3049 7.4100 8.9708 8.0884 1.3857 1.8537 4.4025 1.4383 2.3207 3.2924 5.5236 4.2571 0.4887 10.7642 1.9924 16.5546 50.8231 2.8888 5.9491 14.5962 88.6316 7.7577 6.5387 0.6408 3.7703 2.4129 14.0518 36.5787 31.3934 34.9840 3.3092 12.4078 65.2077 0.3107 129.4051 2.5960 42.1968 57.1479 18.6551 6.9082 2.1240 0.9747 232.8827 1.5925 7.6949 35.4263 0.3229 7.7596 158.0435 115.7819 63.2536 36.8027 54.4158 1.5917 0.3992 0.2708 3.7895 6.4442 31.6872 76.3162 52.6671 7.2702 141.0600 82.8684 268.1884 64.4273 8.9073 10.3661 17.2283 4.8920 37.6199 41.5367 12.0562 127.2811 6.0792 12.2469 0.2085 18.1370 31.7320 26.5679 3.0324 3.7206 12.4993 156.9768 14.4127 23.0402 23.3530 38.8664 44.3896 98.4114 13.3173 4.1535 259.1386 27.5757 21.4958 87.0030 106.1633 62.3047 84.4821 52.0876 98.7534 68.8321 67.9939 87.8480 22.6038 50.6771 26.3363 36.9324 8.4625 33.9006 48.7489 6.3166 17.6572 24.0995 6.5252 11.8705 10.1558 16.6482 9.1435 0.6859 16.1055 17 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.10 0.01 -0.09 0.02 -0.05 0.17 -0.05 0.01 0.04 0.02 0.03 -0.11 -0.02 0.03 -0.11 -0.01 -0.07 0.14 0.00 -0.04 0.06 0.01 -0.09 0.15 -0.01 -0.05 0.09 0.00 -0.06 0.12 -0.03 -0.02 0.06 -0.01 -0.06 0.14 0.00 0.00 -0.01 0.00 -0.05 0.14 0.04 0.03 -0.08 -0.03 0.02 0.00 -0.01 -0.03 0.08 0.04 0.07 -0.15 -0.03 0.06 -0.07 0.01 -0.01 0.02 -0.03 -0.02 0.08 0.01 0.09 -0.15 -0.03 0.00 0.03 0.00 0.01 -0.04 -0.02 0.02 -0.04 -0.09 0.04 -0.01 0.04 0.02 -0.12 -0.07 0.07 -0.17 0.05 -0.12 0.12 0.01 -0.11 0.19 -0.03 -0.03 0.10 0.03 -0.06 0.07 -0.04 -0.04 0.14 0.02 -0.08 0.12 -0.06 0.00 0.08 -0.02 0.00 0.02 -0.01 -0.06 0.15 -0.02 -0.05 0.15 -0.06 0.00 0.05 0.07 0.09 -0.21 -0.06 0.07 -0.07 0.02 -0.02 0.02 -0.04 -0.03 0.13 0.01 0.12 -0.20 -0.11 0.03 0.02 -0.06 0.04 -0.07 -0.14 0.06 -0.03 0.00 0.02 -0.09 0.05 0.03 -0.18 0.09 -0.01 -0.09 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