Gaussian 09 GINC-KIMIK2069 CBGUSER 000261102 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 395.7359999999997 0 1 AuxInfo=1/0/N:15,29,30,26,27,21,18,19,24,25,12,13,16,14,28,9,23,20,17,22,8,7,11,10,1,6,4,5,3,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1/rA:51ClO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4;s2s3s7;s4s7;s8;s8;s7;s9;s11;s6;s12s17;s13s17;s1s14;s16s20;s5;;s22;s22;s23s24;s23s25;s6s23;s5;s5;s12;s13;s14;s15;s15;s15;s16;s18;s19;s21;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25312.inp" -scrdir="/scratch/" chk=000261102.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000261102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 35 16 14 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 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 21 22 22 23 23 23 24 24 25 25 26 27 28 29 29 29 30 30 30 20 10 8 9 10 9 11 22 29 30 17 28 10 11 14 12 13 15 16 18 31 19 32 20 33 34 35 36 21 37 18 19 38 39 21 40 24 25 26 27 28 26 41 27 42 43 44 45 46 47 48 49 50 51 1.7221 1.2102 1.4577 1.4225 1.451 1.3211 1.4058 1.4166 1.4876 1.4876 1.4253 1.299 1.4719 1.4141 1.412 1.4054 1.4018 1.4912 1.4211 1.3915 1.0901 1.3951 1.0901 1.3839 1.0951 1.1018 1.1015 1.1055 1.3816 1.0918 1.4116 1.4087 1.0911 1.0887 1.4133 1.0923 1.4193 1.417 1.4077 1.4077 1.4702 1.3883 1.0873 1.3893 1.0876 1.0909 1.0951 1.105 1.1027 1.1016 1.1048 1.1051 1.1016 1.1026 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 9 9 22 22 29 17 10 10 11 3 3 12 3 3 4 2 2 3 4 4 7 8 8 18 8 8 19 7 7 20 9 9 9 34 34 35 11 11 21 6 6 18 12 12 17 13 13 17 1 1 14 16 16 20 5 5 24 26 26 27 22 22 26 22 22 27 23 23 24 23 23 25 6 6 23 5 5 5 46 46 47 5 5 5 49 49 50 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 29 29 29 30 30 30 30 30 30 9 10 10 11 29 30 30 28 11 14 14 12 13 13 4 15 15 3 7 7 7 16 16 18 31 31 19 32 32 20 33 33 34 35 36 35 36 36 21 37 37 18 19 19 17 38 38 17 39 39 14 21 21 20 40 40 24 25 25 27 28 28 26 41 41 27 42 42 24 43 43 25 44 44 23 45 45 46 47 48 47 48 48 49 50 51 50 51 51 119.8923 118.5141 121.5934 119.8949 117.4264 117.4191 112.0759 122.2469 120.5548 119.4456 119.9996 119.3078 119.4082 121.2829 122.4775 118.0614 119.461 119.1305 126.7508 114.1186 121.3593 118.6077 120.033 119.3464 120.3253 120.3206 119.2813 120.4405 120.2732 118.6162 119.5308 121.853 111.7858 111.8624 111.1812 107.4372 107.0969 107.2146 119.6485 118.7852 121.5664 117.2054 122.3967 120.1912 119.917 120.5728 119.5032 119.9664 119.8443 120.1666 119.4561 118.4024 122.1415 119.5612 120.8426 119.5962 120.4894 120.7386 118.4942 118.6975 119.3936 121.9089 120.3964 120.3077 119.2898 120.4694 120.4784 119.0475 121.0029 119.8454 119.1516 120.9356 119.2115 119.8525 120.3673 124.8179 114.8109 109.531 113.5027 109.7377 108.5051 106.7905 108.5468 109.6679 113.5379 109.5768 108.5114 106.7806 108.5369 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 8 8 10 10 8 8 9 9 11 11 9 9 29 29 30 30 22 22 22 30 30 30 22 22 22 29 29 29 28 28 17 17 11 11 14 14 10 10 14 14 10 10 11 11 3 3 13 13 3 3 12 12 3 3 3 4 4 4 4 4 7 7 8 8 31 31 8 8 32 32 7 7 33 33 11 11 37 37 6 6 19 19 6 6 18 18 1 1 14 14 5 5 25 25 5 5 24 24 27 27 28 28 26 26 28 28 26 26 27 27 22 22 41 41 22 22 42 42 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 8 8 8 8 9 9 9 9 10 10 10 10 9 9 11 11 22 22 22 22 29 29 29 29 29 29 30 30 30 30 30 30 17 17 28 28 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 27 27 27 27 12 13 12 13 4 15 4 15 2 7 2 7 3 15 7 16 24 25 24 25 46 47 48 46 47 48 49 50 51 49 50 51 18 19 23 45 2 3 2 3 4 16 4 16 20 33 20 33 18 31 18 31 19 32 19 32 34 35 36 34 35 36 21 37 21 37 17 38 17 38 17 39 17 39 1 21 1 21 20 40 20 40 12 38 12 38 13 39 13 39 16 40 16 40 26 41 26 41 27 42 27 42 24 43 24 43 25 44 25 44 6 45 6 45 23 43 23 43 23 44 23 44 -85.4935 94.897 94.3677 -85.2418 179.5687 -0.5565 -0.2881 179.5867 0.675 -179.423 -179.4663 0.4357 -0.071 -179.944 0.2448 -179.8039 24.851 -161.2935 163.1153 -23.0292 -171.7241 66.8436 -54.7932 47.8935 -73.5388 164.8244 55.1506 -66.4137 172.0557 -164.4639 73.9718 -47.5588 131.9313 -53.289 178.6245 -2.1349 179.629 -0.2641 -0.3851 179.7218 -0.0628 179.9866 179.9514 0.0008 -179.992 -0.0023 -0.0061 179.9836 179.3128 -1.6938 -1.0853 177.9082 -179.0141 1.7956 1.3844 -177.8059 61.9557 -58.5806 -178.4131 -118.1657 121.2981 1.4655 -179.9526 0.0582 -0.0006 -179.9899 0.0248 179.0568 -178.9688 0.0632 -0.6208 -178.8883 178.5709 0.3034 -179.9903 0.0115 0.0202 -179.978 0.0057 -179.9895 179.9946 -0.0006 175.6185 -3.4239 0.7177 -178.3247 -175.0442 3.2177 -0.416 177.8459 179.9904 -0.0143 -0.0114 179.9839 173.3324 -5.7558 -0.6589 -179.7472 -173.3227 5.8848 0.6531 179.8606 -0.3014 179.8298 179.6329 -0.2359 0.2948 -179.9184 -179.6378 0.149 177.2051 -2.108 -2.8628 177.824 0.4935 -179.6368 179.5909 -0.5394 -0.4814 179.7332 -179.7001 0.5144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 275 306 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 130997 LenC2= 17118 LenP2D= 52490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.24D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 275 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00096 0.00487 0.00753 0.00849 0.00925 0.01086 0.01132 0.01153 0.01162 0.01394 0.01609 0.01616 0.01665 0.01707 0.01721 0.01771 0.01841 0.01878 0.01956 0.01978 0.01990 0.02019 0.02020 0.02022 0.02054 0.02073 0.02076 0.02086 0.02089 0.02095 0.02096 0.02111 0.02117 0.02121 0.02133 0.02142 0.02146 0.02150 0.02210 0.02955 0.04351 0.04443 0.06952 0.06998 0.07096 0.07268 0.07300 0.07571 0.14861 0.15662 0.15930 0.15992 0.15996 0.15997 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16043 0.16052 0.16074 0.16129 0.16181 0.16312 0.20430 0.21394 0.22013 0.22091 0.22497 0.22523 0.23011 0.23073 0.24032 0.24165 0.24556 0.24811 0.24986 0.24990 0.24999 0.25000 0.25000 0.25002 0.25012 0.25027 0.25119 0.25691 0.26809 0.29040 0.32911 0.33084 0.33093 0.33209 0.33274 0.33384 0.33400 0.33416 0.33499 0.33516 0.33527 0.33539 0.34122 0.34226 0.34240 0.34559 0.34603 0.34688 0.34714 0.34789 0.34799 0.34808 0.34857 0.34975 0.35327 0.36064 0.36674 0.37296 0.38037 0.38804 0.40335 0.40447 0.40757 0.41238 0.41447 0.41710 0.42174 0.43011 0.43301 0.43881 0.43902 0.44352 0.44577 0.44966 0.45528 0.45807 0.46986 0.47117 0.47803 0.49849 0.51840 0.59580 0.67744 0.95416 RFO step: Lambda=-2.36498692D-07. 1 2 3 0.00155807 0.00000143 0.00000000 0.00000115 0.00000068 0.00000068 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 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 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 3.44466 2.38576 2.75671 2.67370 2.72366 2.50710 2.65600 2.63352 2.77768 2.77909 2.67173 2.48852 2.78997 2.70363 2.68137 2.67147 2.66733 2.85238 2.69071 2.65746 2.07006 2.66077 2.06987 2.64161 2.06693 2.08719 2.08721 2.07702 2.65196 2.06678 2.69189 2.69925 2.06764 2.07058 2.68167 2.06717 2.71087 2.71777 2.69000 2.69514 2.75819 2.64997 2.06583 2.64260 2.06630 2.07484 2.06945 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2.08721 2.08720 2.07704 2.65200 2.06676 2.69190 2.69931 2.06764 2.07058 2.68154 2.06713 2.71091 2.71781 2.68997 2.69514 2.75821 2.64989 2.06584 2.64249 2.06633 2.07484 2.06946 2.10238 2.08046 2.09495 2.09501 2.09450 2.09446 2.08057 2.10435 2.04214 2.13670 2.06600 2.09671 2.09881 2.08766 2.12007 2.09166 2.08383 2.10769 2.09074 2.09236 2.09965 2.15141 2.05775 2.07402 2.11421 2.18259 1.98638 2.13409 2.07275 2.07634 2.09179 2.08874 2.10242 2.09333 2.08651 2.10310 2.06854 2.07632 2.13833 1.94925 1.94657 1.88334 1.86352 1.90732 1.91369 2.10284 2.06446 2.11589 2.05558 2.15581 2.06986 2.10725 2.11306 2.06287 2.10362 2.08953 2.08910 2.08455 2.06819 2.13045 2.08052 2.10803 2.09464 2.11568 2.11315 2.05436 2.05595 2.09974 2.12748 2.10473 2.10043 2.07802 2.11084 2.09647 2.07588 2.12307 2.08131 2.07881 2.11742 2.05889 2.10688 2.14297 2.12130 2.01866 1.91014 1.94936 1.94980 1.88358 1.88346 1.88513 1.95029 1.94997 1.90927 1.88542 1.88341 1.88308 -1.48700 1.68617 1.65436 -1.45566 3.12737 -0.01936 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Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000125 0.000021 0.008423 0.001558 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.683314e-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 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 11 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 21 22 22 23 23 23 24 24 25 25 26 27 28 29 29 29 30 30 30 20 10 8 9 10 9 11 22 29 30 17 28 10 11 14 12 13 15 16 18 31 19 32 20 33 34 35 36 21 37 18 19 38 39 21 40 24 25 26 27 28 26 41 27 42 43 44 45 46 47 48 49 50 51 1.8228 1.2625 1.4588 1.4149 1.4413 1.3267 1.4055 1.3936 1.4699 1.4706 1.4138 1.3169 1.4764 1.4307 1.4189 1.4137 1.4115 1.5094 1.4239 1.4063 1.0954 1.408 1.0953 1.3979 1.0938 1.1045 1.1045 1.0991 1.4034 1.0937 1.4245 1.4284 1.0941 1.0957 1.4191 1.0939 1.4345 1.4382 1.4235 1.4262 1.4596 1.4023 1.0932 1.3984 1.0934 1.098 1.0951 1.1126 1.1009 1.1086 1.1086 1.1083 1.1084 1.101 -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 = -0.0001|-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 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 8 8 9 9 22 22 29 17 10 10 11 3 3 12 3 3 4 2 2 3 4 4 7 8 8 18 8 8 19 7 7 20 9 9 9 34 34 35 11 11 21 6 6 18 12 12 17 13 13 17 1 1 14 16 16 20 5 5 24 26 26 27 22 22 26 22 22 27 23 23 24 23 23 25 6 6 23 5 5 5 46 46 47 5 5 5 49 49 50 3 3 3 4 5 5 5 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 29 29 29 30 30 30 30 30 30 9 10 10 11 29 30 30 28 11 14 14 12 13 13 4 15 15 3 7 7 7 16 16 18 31 31 19 32 32 20 33 33 34 35 36 35 36 36 21 37 37 18 19 19 17 38 38 17 39 39 14 21 21 20 40 40 24 25 25 27 28 28 26 41 41 27 42 42 24 43 43 25 44 44 23 45 45 46 47 48 47 48 48 49 50 51 50 51 51 120.5785 116.9953 122.4262 118.3702 120.1377 120.2718 119.5902 121.4537 119.8446 119.3907 120.7646 119.7951 119.8835 120.2961 123.2684 117.8927 118.8382 121.1401 125.0558 113.804 122.2794 118.7627 118.9577 119.8542 119.671 120.4608 119.942 119.5472 120.4971 118.5302 118.9607 122.5091 111.6851 111.5219 107.9046 106.7683 109.2914 109.6505 120.4881 118.2807 121.2312 117.7669 123.5232 118.5991 120.7336 121.0759 118.1903 120.5247 119.7149 119.706 119.4465 118.5078 122.0457 119.2138 120.778 120.0082 121.2085 121.0832 117.7084 117.7998 120.3014 121.8981 120.5939 120.3489 119.0572 120.9401 120.1286 118.9313 121.6388 119.2494 119.1117 121.3186 117.9665 120.7149 122.7901 121.5397 115.6548 109.4407 111.6956 111.7184 107.9177 107.9107 108.0108 111.7559 111.7221 109.391 108.0307 107.9147 107.8768 -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 = 0.0001|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 8 8 10 10 8 8 9 9 11 11 9 9 29 29 30 30 22 22 22 30 30 30 22 22 22 29 29 29 28 28 17 17 11 11 14 14 10 10 14 14 10 10 11 11 3 3 13 13 3 3 12 12 3 3 3 4 4 4 4 4 7 7 8 8 31 31 8 8 32 32 7 7 33 33 11 11 37 37 6 6 19 19 6 6 18 18 1 1 14 14 5 5 25 25 5 5 24 24 27 27 28 28 26 26 28 28 26 26 27 27 22 22 41 41 22 22 42 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 8 8 8 8 9 9 9 9 10 10 10 10 9 9 11 11 22 22 22 22 29 29 29 29 29 29 30 30 30 30 30 30 17 17 28 28 10 10 10 10 11 11 11 11 14 14 14 14 12 12 12 12 13 13 13 13 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 18 18 18 18 19 19 19 19 21 21 21 21 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 26 26 26 26 27 27 27 12 13 12 13 4 15 4 15 2 7 2 7 3 15 7 16 24 25 24 25 46 47 48 46 47 48 49 50 51 49 50 51 18 19 23 45 2 3 2 3 4 16 4 16 20 33 20 33 18 31 18 31 19 32 19 32 34 35 36 34 35 36 21 37 21 37 17 38 17 38 17 39 17 39 1 21 1 21 20 40 20 40 12 38 12 38 13 39 13 39 16 40 16 40 26 41 26 41 27 42 27 42 24 43 24 43 25 44 25 44 6 45 6 45 23 43 23 43 23 44 23 -85.1695 96.6523 94.818 -83.3602 179.1999 -1.1099 -0.787 178.9032 0.8333 -179.0728 -179.1794 0.9145 0.0206 -179.6669 0.5266 -179.6392 -0.0905 179.9442 179.7131 -0.2521 179.8251 60.3826 -60.7266 0.0202 -119.4224 119.4684 61.0009 -60.1793 -179.555 -119.1944 119.6254 0.2497 146.7199 -37.1658 174.8356 -6.6549 179.7209 -0.3773 -0.3961 179.5057 -0.3265 179.8396 179.7921 -0.0418 -179.8145 0.1313 0.0674 -179.9868 -179.365 -0.7183 -1.1944 177.4523 179.9359 1.2735 1.767 -176.8954 62.7575 -56.6198 -177.1034 -117.5382 123.0845 2.6009 -179.8583 0.138 -0.0186 179.9777 -0.8498 178.9636 -179.4857 0.3277 -0.3027 -177.6115 178.3468 1.038 179.9681 -0.0342 0.0243 -179.978 0.0513 -179.9715 -179.9449 0.0323 178.5795 -1.2392 2.2687 -177.55 -177.7734 -0.4644 -1.6895 175.6195 179.9728 -0.0045 -0.0249 179.9977 -179.8499 0.0861 0.1166 -179.9475 179.8165 -0.1917 -0.15 179.8418 -0.1566 179.9358 179.5493 -0.3584 0.1227 -179.9231 -179.5782 0.376 178.2374 -0.3533 -2.069 179.3402 0.0368 179.9446 -179.8999 0.0078 0.0305 -179.9225 -179.9615 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 395.7359999999997 AuxInfo=1/0/N:15,29,30,26,27,21,18,19,24,25,12,13,16,14,28,9,23,20,17,22,8,7,11,10,1,6,4,5,3,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1/rA:51ClO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4;s2s3s7;s4s7;s8;s8;s7;s9;s11;s6;s12s17;s13s17;s1s14;s16s20;s5;;s22;s22;s23s24;s23s25;s6s23;s5;s5;s12;s13;s14;s15;s15;s15;s16;s18;s19;s21;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5795344 0.0342790 0.0330287 -13.99357 -10.00895 -9.99045 -9.96333 -9.95337 -9.95091 -9.94898 -9.94578 -9.94297 -9.93577 -9.93506 -9.92691 -9.92331 -9.91953 -9.91590 -9.91479 -9.91378 -9.91079 -9.91009 -9.90731 -9.90683 -9.90502 -9.90461 -9.90422 -9.90084 -9.18764 -7.01293 -6.99957 -6.99890 -0.98615 -0.90885 -0.87546 -0.85978 -0.84403 -0.82885 -0.78629 -0.77571 -0.77038 -0.71502 -0.70443 -0.69869 -0.69161 -0.69077 -0.67427 -0.66138 -0.65023 -0.62602 -0.60594 -0.57732 -0.56762 -0.56328 -0.55878 -0.55153 -0.53806 -0.51256 -0.50893 -0.50014 -0.48200 -0.47025 -0.45532 -0.44287 -0.43982 -0.43267 -0.42594 -0.42149 -0.42122 -0.40749 -0.40558 -0.39998 -0.39833 -0.39220 -0.38881 -0.38736 -0.38113 -0.38076 -0.36866 -0.36780 -0.36274 -0.35882 -0.35750 -0.35455 -0.34839 -0.34626 -0.34498 -0.33846 -0.33248 -0.32713 -0.32584 -0.32123 -0.30158 -0.29977 -0.28992 -0.27217 -0.26308 -0.24650 -0.24383 -0.23822 -0.23750 -0.23374 -0.21998 -0.21448 -0.19973 -0.19399 -0.17689 -0.08120 -0.07662 -0.06668 -0.04354 -0.03987 -0.03264 -0.01130 0.01026 0.02266 0.02438 0.06267 0.06942 0.07586 0.08424 0.08463 0.09781 0.10291 0.10778 0.11323 0.11536 0.11968 0.12324 0.12377 0.12854 0.13095 0.13780 0.14101 0.14757 0.14800 0.15466 0.15494 0.15844 0.16111 0.16273 0.16461 0.17126 0.17462 0.17564 0.18405 0.18578 0.19495 0.19821 0.20146 0.20402 0.20961 0.21437 0.21661 0.22828 0.23390 0.24234 0.24502 0.24685 0.25176 0.25635 0.25881 0.26584 0.26852 0.27260 0.27795 0.28239 0.28333 0.28800 0.29910 0.30182 0.30612 0.31115 0.31516 0.31875 0.32367 0.32507 0.32880 0.33322 0.33615 0.33863 0.33979 0.34376 0.34866 0.34952 0.35470 0.35855 0.36188 0.36478 0.36764 0.37199 0.37433 0.38539 0.38621 0.39083 0.39525 0.39577 0.40062 0.40329 0.40798 0.41000 0.41329 0.41924 0.42041 0.42633 0.42654 0.43261 0.43436 0.44104 0.44412 0.45313 0.45913 0.46557 0.47225 0.47642 0.47808 0.48482 0.49184 0.49645 0.49778 0.50539 0.52143 0.52663 0.53212 0.53575 0.55392 0.55521 0.56028 0.57811 0.58083 0.61027 0.61453 0.62506 0.63008 0.63291 0.63640 0.64146 0.64640 0.64898 0.65853 0.66315 0.67443 0.67676 0.68670 0.69113 0.69280 0.69867 0.70659 0.72070 0.73391 0.74276 0.75194 0.76345 0.76763 0.77819 0.79946 0.80730 0.83707 0.85037 0.85456 0.86551 0.87821 0.88523 0.88722 0.90253 0.91740 0.92518 0.93961 0.94516 0.95210 0.96133 0.96769 0.96874 0.97163 0.98559 0.98883 1.01231 1.01407 1.03156 1.03912 1.04555 1.05234 1.07108 1.07318 1.07736 1.08465 1.10029 1.10972 1.11720 1.12747 1.13325 1.13672 1.15051 1.16767 1.18779 1.19086 1.19564 1.20113 1.23472 1.27306 1.28377 1.29699 1.30687 1.32746 1.37711 1.39280 1.42998 1.45943 1.46104 1.48065 1.50342 1.52183 1.58239 1.73117 5.87201 5.90633 5.90804 8.86917 22.26929 22.30926 22.37135 22.44604 22.49455 22.52405 22.53694 22.53991 22.56365 22.56617 22.57562 22.57737 22.60246 22.61620 22.62283 22.65167 22.67467 22.67792 22.70824 22.71031 22.75248 22.78827 22.79093 22.79953 31.53558 31.53893 31.56047 31.57856 41.57695 217.78688 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 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0.00215 0.00049 -0.00564 -0.00060 -0.00012 0.00221 -0.05605 -0.00549 -0.00804 0.03773 0.00609 0.01214 -0.00440 0.01383 0.00013 -0.00023 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 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 25 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 26 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 27 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 28 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 29 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 8.0192 -3.1575 -0.4392 8.6296 -123.2638 -182.6114 -177.8630 14.4627 -10.1423 6.9399 37.9823 -21.3654 -16.6169 14.4627 -10.1423 6.9399 863.5125 -39.5736 36.1837 108.9159 -15.1456 -31.8264 32.8616 -7.6773 13.4744 25.6937 -29642.3253 -2029.3874 -649.3403 1836.9127 -1026.7713 612.5725 100.2944 -440.3845 97.3739 -6568.4361 -6636.2040 -457.1535 322.0119 -154.6712 213.0801 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.7359999999997 AuxInfo=1/0/N:15,29,30,26,27,21,18,19,24,25,12,13,16,14,28,9,23,20,17,22,8,7,11,10,1,6,4,5,3,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1/rA:51ClO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4;s2s3s7;s4s7;s8;s8;s7;s9;s11;s6;s12s17;s13s17;s1s14;s16s20;s5;;s22;s22;s23s24;s23s25;s6s23;s5;s5;s12;s13;s14;s15;s15;s15;s16;s18;s19;s21;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5442905 0.0339297 0.0327986 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= 307 307 307 308 308 MxSgAt= 51 MxSgA2= 51. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 130997 LenC2= 17057 LenP2D= 52244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.31D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 306 306 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1679.24622086640 -1679.16044633742 0.085774528983 -1679.53087651134 -0.370430173925 -1679.59521406062 -0.064337549278 -1679.72743826224 -0.132224201618 -1679.73592958291 -0.008491320674 -1679.73830485075 -0.002375267834 -1679.73876362321 -0.000458772462 -1679.73883639863 -0.000072775419 -1679.73907602794 -0.000239629314 -1679.73909054367 -0.000014515734 -1679.73907926221 0.000011281465 -1679.73909330430 -0.000014042093 -1679.73909373465 -0.000000430350 -1679.73909374249 -0.000000007838 -1679.73909374309 -0.000000000598 -1679.73909374322 -0.000000000130 -1679.73909374319 0.000000000028 -1679.73909374 18 1.673385450371e+03 -9.112343412096e+03 3.168501299099e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 402653184 MDV= 402402323 LenX= 402402323 LenY= 402279382 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. 3.15500263e+00 -1.24225042e+00 -1.72794609e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 17 8 7 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.030057604 0.035362472 -0.009108948 0.029004274 0.069438150 -0.014182196 -0.007247826 -0.012262437 0.002574494 -0.006355914 -0.006200728 0.001076061 0.006570953 0.011084008 -0.017487590 -0.018237808 0.001309833 0.005749800 0.000170614 0.005292571 -0.001120871 -0.014886817 0.000913880 -0.001197051 -0.004474017 0.011441779 -0.002835662 -0.017718786 -0.061422440 0.012670983 0.007463937 -0.013127906 0.003302980 -0.005758209 -0.000998736 0.002128549 -0.004788395 -0.001017678 -0.002450988 0.011186228 0.004412400 -0.000499287 0.004793871 -0.014360798 0.003373448 0.007928712 -0.010575047 0.002685033 0.020530812 0.004602345 0.003728336 0.003604878 0.002860986 0.005625461 0.003850725 -0.001496391 -0.006099700 0.012512084 -0.021865839 0.005372176 -0.010118153 0.003894690 -0.001285812 0.016854131 -0.004860789 0.008118129 -0.016012259 -0.006514917 -0.003736790 0.006242669 -0.002796419 -0.002448842 -0.000752024 0.005540471 0.002378740 -0.001810964 -0.004440198 -0.003715575 -0.004394664 0.010329746 0.004777958 0.018668875 0.001999838 -0.001991012 -0.000761959 -0.007823269 0.012067445 -0.001447424 -0.005996957 0.012899031 -0.002889448 -0.000123369 0.002026337 -0.002783341 -0.000520400 -0.002032669 0.000271096 -0.000824108 0.000193961 0.002823304 0.001582413 0.000522278 0.003099112 0.001643951 -0.000963628 -0.003134077 0.006097275 -0.001378854 0.000771058 -0.001191652 0.000275616 0.002351755 0.000745380 0.000586961 0.003440957 0.000464889 -0.003133057 -0.001456024 0.000104922 -0.000092940 0.000798372 -0.002422836 -0.001618999 -0.000114298 0.002729447 0.000922146 -0.002172239 -0.003492867 -0.001898117 -0.001501910 -0.001516848 -0.000794426 -0.005380270 -0.002949879 -0.000494080 -0.000374099 0.001407914 0.000949802 -0.001921404 0.002710932 -0.005330691 0.002423441 0.001926759 -0.000456994 0.002675195 0.000116559 -0.001484640 -0.001798303 0.002470711 -0.005401378 0.000311183 -0.001681814 -0.000764930 0.069438150 0.010893469 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1679.75811971126 -1679.75817280501 -0.000053093747 -1679.75817191025 0.000000894761 -1679.75817305659 -0.000001146337 -1679.75817311389 -0.000000057307 -1679.75817312481 -0.000000010918 -1679.75817312533 -0.000000000514 -1679.75817312536 -0.000000000032 -1679.75817312541 -0.000000000055 -1679.75817313 9 1.672413056272e+03 -9.074273079082e+03 3.150057385154e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 390352 IEndB= 390352 NGot= 402653184 MDV= 402402323 LenX= 402402323 LenY= 402279382 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 V V V V V V -100.702472 -18.740855 -14.065269 -14.041196 -14.000328 -13.993356 -10.011245 -9.995505 -9.971516 -9.959341 -9.955474 -9.951438 -9.944180 -9.943609 -9.943553 -9.943127 -9.932317 -9.929256 -9.924479 -9.920509 -9.916736 -9.915615 -9.914110 -9.911627 -9.908939 -9.908155 -9.908000 -9.907604 -9.906941 -9.903446 -9.181483 -7.007272 -6.993538 -6.993115 -0.961498 -0.908509 -0.883663 -0.853746 -0.845258 -0.809814 -0.779523 -0.768289 -0.762503 -0.713214 -0.704178 -0.698781 -0.690838 -0.685368 -0.673471 -0.668315 -0.652062 -0.629467 -0.606787 -0.580948 -0.568874 -0.559984 -0.555844 -0.552371 -0.537487 -0.509557 -0.508541 -0.498053 -0.485726 -0.467872 -0.453476 -0.444649 -0.439086 -0.433005 -0.429407 -0.423017 -0.419166 -0.407769 -0.403376 -0.397758 -0.397068 -0.387853 -0.383706 -0.382941 -0.379701 -0.379114 -0.376108 -0.369226 -0.366291 -0.357263 -0.353751 -0.353047 -0.351879 -0.347407 -0.339778 -0.336246 -0.331916 -0.328196 -0.321489 -0.316743 -0.301257 -0.300565 -0.287371 -0.268453 -0.263912 -0.248064 -0.242123 -0.234238 -0.232971 -0.230847 -0.220701 -0.213616 -0.203178 -0.194177 -0.173476 -0.085445 -0.081781 -0.071532 -0.044238 -0.040725 -0.029376 -0.017656 -0.013822 0.013821 0.016342 0.056411 0.069168 0.076641 0.082366 0.084055 0.091213 0.100204 0.107315 0.109815 0.111642 0.116375 0.119473 0.121668 0.128169 0.128436 0.130325 0.136110 0.139063 0.145208 0.145656 0.150263 0.153763 0.156363 0.161103 0.163165 0.167633 0.170762 0.171588 0.172306 0.188064 0.191850 0.193250 0.199752 0.202825 0.209449 0.210769 0.215688 0.225196 0.226198 0.235913 0.241941 0.244487 0.247548 0.256400 0.259618 0.264255 0.268738 0.270128 0.274851 0.284685 0.289263 0.295522 0.298138 0.305748 0.306341 0.312548 0.314040 0.318301 0.321680 0.322399 0.331520 0.333419 0.336668 0.337424 0.338826 0.340978 0.345269 0.350495 0.353119 0.356688 0.359252 0.361306 0.364149 0.367539 0.370627 0.378767 0.384432 0.387804 0.392348 0.393593 0.397146 0.398969 0.403486 0.405342 0.409793 0.415302 0.417659 0.422549 0.425531 0.426928 0.430843 0.434530 0.438173 0.445071 0.454674 0.463110 0.469062 0.475382 0.475928 0.484618 0.490079 0.493772 0.499090 0.504069 0.516312 0.526150 0.528131 0.531965 0.540376 0.557047 0.562000 0.568453 0.574501 0.601602 0.607451 0.613844 0.619671 0.623216 0.627492 0.639116 0.640579 0.645264 0.647067 0.655236 0.663661 0.669147 0.674217 0.684266 0.690516 0.697685 0.703678 0.711639 0.728264 0.740469 0.748938 0.755680 0.766217 0.772635 0.802434 0.808950 0.827257 0.846428 0.850210 0.860355 0.881194 0.882917 0.900122 0.903913 0.915962 0.933064 0.936918 0.940952 0.949651 0.963681 0.970229 0.970640 0.983837 0.987528 0.993574 1.009065 1.016195 1.026272 1.040248 1.041931 1.046299 1.069780 1.072439 1.082908 1.086836 1.097728 1.101398 1.115911 1.121152 1.124204 1.132278 1.138004 1.165916 1.176927 1.189163 1.192154 1.197161 1.233764 1.273931 1.290061 1.297365 1.307941 1.319683 1.371380 1.390002 1.420535 1.452922 1.461116 1.487659 1.501396 1.540976 1.574400 1.734039 5.876058 5.908368 5.911868 8.820471 22.266400 22.308316 22.373357 22.443355 22.487621 22.511928 22.532093 22.541679 22.555776 22.560909 22.572004 22.574791 22.599241 22.608349 22.616838 22.643835 22.668257 22.679835 22.696007 22.700652 22.745236 22.771219 22.776663 22.783443 31.529900 31.535213 31.553001 31.578092 41.575603 217.723614 137.016879 29.117051 22.044182 22.047352 22.045044 22.045437 15.955444 15.957383 15.956229 15.957267 15.953878 15.955528 15.957755 15.957768 15.954548 15.955947 15.951788 15.954878 15.953398 15.954110 15.954269 15.954399 15.954591 15.954574 15.953793 15.954471 15.954387 15.954419 15.954309 15.954569 21.398113 20.479043 20.497523 20.497661 2.311882 2.119689 1.833867 1.882673 1.959873 1.978910 1.548906 1.656016 2.244177 1.700756 1.713859 1.681457 1.485375 1.611222 1.719563 1.579176 1.861695 1.600904 1.683321 1.727951 1.682499 1.491044 1.431488 1.639619 1.632149 1.450051 1.392962 1.350772 1.247863 1.395786 1.627684 1.395767 1.360915 1.591090 1.006452 1.322762 1.491421 1.173953 1.223144 1.271695 1.330660 1.613091 1.209054 1.245331 1.432203 0.997625 1.063373 1.275345 1.586024 1.652239 1.225242 1.609261 1.222509 1.318045 1.367869 1.568290 1.629265 1.391241 1.434654 1.362627 1.294393 1.370963 1.698497 2.375260 1.328748 1.764909 1.477643 1.208023 1.288692 1.347124 1.875793 2.399184 1.811548 1.684528 1.558898 1.591177 1.697496 1.678016 1.387372 1.367857 1.657161 1.850318 2.678058 1.705524 1.918579 1.462693 1.146750 1.277116 1.216566 1.453353 1.117875 1.600565 1.334966 1.630454 1.733846 1.999754 1.199287 1.317855 1.266019 0.723526 1.775780 1.338264 1.303652 1.301803 1.346119 1.149270 1.456280 1.448555 1.313012 1.525774 1.282702 1.387158 1.404408 1.221500 1.178356 1.780169 1.588960 1.248853 1.563157 1.094927 1.303333 1.358256 1.420100 1.459693 1.696576 1.799741 1.448029 1.938870 1.262440 1.553471 1.797047 1.311180 1.792272 1.818224 1.301289 1.487723 1.582505 1.744012 1.397652 2.069199 1.003759 1.810858 1.493075 1.594108 1.695105 1.486517 1.927468 1.774256 1.523511 1.633423 1.513019 1.856607 1.704722 1.632388 1.844044 1.706982 1.603338 1.490065 1.743875 2.002914 2.017506 2.053359 1.933536 1.841106 1.919878 1.816276 1.788479 2.185190 1.733649 1.945770 1.583688 1.796863 1.998394 2.295585 1.637472 2.016017 2.278440 2.520985 2.023786 2.287223 1.844408 2.305216 2.013871 2.066329 2.404859 2.147458 2.094886 1.674060 1.854361 2.344408 1.999894 2.244694 2.349832 2.385256 2.043800 2.399393 2.510742 2.378171 2.399078 2.226857 2.881211 3.166358 2.307373 2.951594 2.532813 3.252525 2.283305 2.256830 2.141134 1.959484 2.600630 2.616146 2.061422 2.958810 2.455673 2.348249 2.035825 2.396300 2.095700 2.439511 2.415571 2.563383 2.626564 2.603765 2.506920 2.914803 2.730398 2.599779 2.598908 2.624824 2.661054 2.690947 2.810668 2.821534 2.864291 2.971719 2.882011 2.889321 2.892778 2.901895 2.931976 2.968672 2.946010 2.871962 2.659737 2.835412 3.038520 3.019144 2.535496 3.075573 2.902122 2.949699 2.895105 2.553204 2.886005 2.876302 2.750280 2.907140 2.916451 2.609170 3.033713 2.844258 2.725370 2.630830 2.830405 2.705804 2.836237 2.810769 2.712494 2.690105 2.749358 2.730081 2.744803 2.877694 3.212307 3.818539 3.084269 3.186769 3.864185 3.975649 4.248330 5.209923 16.518869 16.515374 16.579865 34.866309 57.409266 57.410590 57.406955 57.407528 57.410423 57.391698 57.413183 57.409071 57.394642 57.403336 57.406172 57.407962 57.398912 57.404877 57.390849 57.389594 57.399946 57.392198 57.395478 57.397732 57.400840 57.383099 57.383747 57.381461 80.072501 80.069755 80.068477 80.067138 105.842832 561.935407 1.672413056272D+03 PT9109.100S Fri Mar 9 01:04:15 2018 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74381 1.22405 0.97435 1.00984 1.08758 0.92365 1.79540 1.79208 1.80158 0.22742 0.22766 0.22763 0.83559 0.79351 0.90630 0.77630 0.70990 0.94632 1.13242 0.85923 0.97055 0.84029 1.26483 1.11706 1.03518 0.36800 0.24853 0.35524 1.15926 0.83085 0.82058 0.79568 0.96265 0.98193 1.12277 0.16010 0.10258 0.43418 1.15969 0.83034 0.88160 0.73611 0.95154 1.10153 0.89887 -0.06561 0.25273 0.29542 1.15928 0.83098 0.82281 0.75856 0.93257 0.97526 1.12955 0.08299 0.13754 0.33850 1.15965 0.83039 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 30 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 H 1S 2S 45 H 1S 2S 46 H 1S 2S 47 H 1S 2S 48 H 1S 2S 49 H 1S 2S 50 H 1S 2S 51 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|25 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|26 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|27 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|28 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|29 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|30 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S|46 H 1S|2S|47 H 1S|2S|48 H 1S|2S|49 H 1S|2S|50 H 1S|2S|51 H 1S|2S 0.74383 1.22402 0.97465 1.01022 1.08873 0.92779 1.79520 1.79138 1.80093 0.22786 0.22821 0.22796 0.82764 0.77841 0.89473 0.81455 0.74658 0.94959 1.13252 0.85915 0.97443 0.86321 1.26078 1.07618 1.03765 0.38713 0.26833 0.36852 1.15924 0.83087 0.82080 0.78823 0.96881 0.98934 1.11437 0.16055 0.10332 0.41451 1.15973 0.83030 0.88483 0.74511 0.95049 1.08708 0.90348 -0.05627 0.24919 0.28844 1.15908 0.83121 0.80905 0.70294 0.94685 1.03725 1.10837 0.08074 0.18744 0.28610 1.15965 0.83040 0.87297 0.76244 0.93958 1.01211 0.99372 -0.02552 0.28673 0.25517 1.17429 0.81380 0.75000 0.46964 0.89903 0.91126 0.81768 -0.04277 -0.17671 0.20533 1.17433 0.81400 0.75676 0.36758 0.78530 0.85596 0.93983 -0.17064 0.17323 -0.15952 1.17451 0.81415 0.78318 0.29749 0.90125 0.84168 0.77149 0.06727 0.06750 0.17390 1.17450 0.81385 0.78602 0.24032 0.90942 0.82693 0.76145 0.10487 0.09382 0.16899 1.17437 0.81386 0.76314 0.39977 0.92347 0.87002 0.79011 -0.04957 0.07277 0.20228 1.17439 0.81403 0.75378 0.53262 0.92950 0.76925 0.91769 0.08563 0.22993 0.12962 1.17439 0.81399 0.75321 0.54697 0.92209 0.76668 0.92501 0.05058 0.24247 0.13952 1.17435 0.81396 0.75169 0.56122 0.90636 0.94348 0.77188 -0.02503 0.19099 0.19993 1.17416 0.81426 0.72576 0.71802 0.93021 0.88944 0.92701 0.19100 0.19328 0.20389 1.17439 0.81401 0.75556 0.54763 0.91012 0.93137 0.77011 0.06743 0.14777 0.21826 1.17442 0.81404 0.76786 0.38532 0.85821 0.78400 0.92783 -0.07086 0.19229 -0.08538 1.17439 0.81403 0.75264 0.56241 0.91453 0.77093 0.92668 0.05098 0.23259 0.17416 1.17436 0.81405 0.75032 0.54638 0.92023 0.77780 0.92103 0.07714 0.24976 0.11987 1.17449 0.81396 0.74657 0.67831 0.88366 0.82775 0.82480 -0.03228 -0.01508 0.22838 1.17440 0.81407 0.75626 0.52328 0.95465 0.88467 0.77015 0.16857 -0.06026 0.20270 1.17443 0.81409 0.76850 0.32197 0.83362 0.88245 0.84387 -0.08286 -0.02623 0.05940 1.17431 0.81398 0.75209 0.42073 0.90235 0.87388 0.84860 -0.12603 -0.13173 0.00590 1.17430 0.81410 0.74414 0.54126 0.92583 0.86662 0.84602 0.06747 0.16130 0.21958 1.17432 0.81408 0.74593 0.53817 0.91752 0.87522 0.84207 0.01640 0.19295 0.21938 1.17441 0.81397 0.75176 0.57337 0.92526 0.86273 0.81537 0.09572 0.18231 0.20106 1.17440 0.81394 0.75307 0.58647 0.93406 0.85766 0.81092 0.10899 0.16626 0.19659 1.17446 0.81398 0.77046 0.53988 0.91987 0.85632 0.79244 0.04437 0.26169 0.22724 1.17426 0.81439 0.73370 0.70701 0.87843 0.90022 0.90794 0.17776 0.17256 0.17925 1.17426 0.81439 0.73368 0.70733 0.92746 0.85367 0.90541 0.21219 0.14000 0.17774 0.51357 0.23756 0.51323 0.24066 0.50476 0.20046 0.50586 0.24114 0.50552 0.24419 0.50654 0.22891 0.51110 0.22377 0.51235 0.23317 0.51431 0.24054 0.51109 0.22959 0.51781 0.24335 0.51763 0.24282 0.51562 0.26148 0.51118 0.21707 0.51444 0.27041 0.51313 0.26680 0.51043 0.25119 0.51047 0.25124 0.51052 0.25003 0.51041 0.24934 0.51314 0.26749 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O N 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 C C H H H H H H H H H H H H H H H H H H H H H -0.052285 -0.227927 -0.350058 -0.042370 -0.149032 -0.087257 0.178449 0.463166 0.107589 0.119833 0.039786 -0.336430 -0.334912 -0.288830 -0.767052 -0.336651 0.252275 -0.373324 -0.350936 -0.130565 -0.188485 0.410753 0.465917 -0.360612 -0.336040 -0.395968 -0.402364 -0.400703 -0.645508 -0.646116 0.248865 0.246110 0.294776 0.252999 0.250285 0.264557 0.265128 0.254479 0.245148 0.259314 0.238848 0.239547 0.222906 0.271747 0.215146 0.220070 0.238380 0.238291 0.239449 0.240244 0.219370 0.00000 3.80549064e+00 -1.42202724e+00 9.13592089e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 9.6726 -3.6144 0.2322 10.3285 -109.2000 -185.7291 -177.3910 16.3769 -8.6429 8.7769 48.2400 -28.2891 -19.9509 16.3769 -8.6429 8.7769 1101.6842 -40.3015 58.7567 102.1241 -45.5220 23.7056 54.1252 -12.3233 21.7864 26.5467 -28093.3029 -1995.6507 -848.7766 1867.8312 -907.4244 559.3097 152.2600 -541.4705 165.6722 -6755.3797 -6626.5042 -479.2799 431.3080 -190.8407 171.8307 0 -1679.7581731 6.058E-9 3.72E-5 35.8652967,-21.032254,-14.8330428,12.175852,-6.4258034,6.5254371 C01 [X(C24H21Cl1N4O1)] 3.8054906 -1.4220272 0.0913592 @ -0.000029211 0.000039998 -0.000013689 -0.000055301 -0.000101021 0.000053423 -0.000039830 0.000092088 -0.000015613 -0.000003765 0.000002996 0.000003299 0.000127544 0.000036362 0.000020798 -0.000055267 -0.000022850 -0.000067368 0.000048704 -0.000023321 0.000030884 0.000071119 -0.000003603 0.000016450 0.000064132 -0.000048685 0.000009707 0.000039675 0.000031530 -0.000067064 -0.000042517 0.000047330 -0.000014820 -0.000063368 -0.000007626 0.000006992 0.000012264 -0.000014710 -0.000005181 -0.000060605 0.000080810 -0.000024135 -0.000031125 0.000069099 -0.000045747 0.000017416 -0.000037384 0.000012498 0.000101967 0.000029503 0.000021050 0.000008525 -0.000003935 -0.000018891 -0.000058278 0.000014798 -0.000000702 0.000113761 -0.000128552 0.000046543 -0.000048273 0.000053397 -0.000020345 -0.000003754 -0.000018106 0.000011490 0.000026918 0.000009983 -0.000019187 -0.000069860 -0.000047409 -0.000012140 -0.000055566 -0.000010405 0.000018388 0.000018401 0.000041797 0.000012263 0.000035555 0.000008350 -0.000023712 -0.000045775 -0.000078143 0.000079341 -0.000004438 0.000017351 -0.000039933 -0.000031998 0.000023035 -0.000064154 0.000013164 0.000001727 -0.000006284 0.000001405 0.000005274 0.000003334 -0.000001017 -0.000007112 0.000001801 -0.000011250 -0.000012378 0.000017924 -0.000001716 -0.000015374 0.000005829 0.000010044 -0.000015969 0.000003585 0.000001315 0.000008135 -0.000003652 -0.000005104 -0.000005748 0.000007011 0.000012196 -0.000010786 0.000007295 0.000006849 0.000003822 -0.000000342 -0.000000563 0.000018518 -0.000009172 0.000029184 0.000020348 -0.000020834 0.000004761 -0.000006973 0.000002573 -0.000001761 -0.000006951 0.000011427 0.000009527 0.000049701 -0.000018678 -0.000006605 0.000000395 0.000001698 -0.000010077 -0.000006651 0.000017562 0.000003557 -0.000022353 0.000017289 -0.000027684 -0.000015281 0.000041920 -0.000007604 -0.000011445 0.000011426 -0.000005669 -0.000023574 0.000017843 395.7359999999997 AuxInfo=1/0/N:15,29,30,26,27,21,18,19,24,25,12,13,16,14,28,9,23,20,17,22,8,7,11,10,1,6,4,5,3,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1/rA:51ClO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4;s2s3s7;s4s7;s8;s8;s7;s9;s11;s6;s12s17;s13s17;s1s14;s16s20;s5;;s22;s22;s23s24;s23s25;s6s23;s5;s5;s12;s13;s14;s15;s15;s15;s16;s18;s19;s21;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2067 CBGUSER 000261102 EM64L-G09RevD.01 9-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 147 C1[X(C24H21ClN4O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 395.7359999999997 0 1 AuxInfo=1/0/N:15,29,30,26,27,21,18,19,24,25,12,13,16,14,28,9,23,20,17,22,8,7,11,10,1,6,4,5,3,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1/rA:51ClO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4;s2s3s7;s4s7;s8;s8;s7;s9;s11;s6;s12s17;s13s17;s1s14;s16s20;s5;;s22;s22;s23s24;s23s25;s6s23;s5;s5;s12;s13;s14;s15;s15;s15;s16;s18;s19;s21;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29759.inp" -scrdir="/scratch/" chk=000261102-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 000261102 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 35 16 14 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 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 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 2 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 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 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| 0.000184 0.000047 0.070220 0.020030 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.509404e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2572.0444667175 350 816 350 109 109 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 51 51 51 1.00e+00 60 F C24H21ClN4O 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 0 395.7359999999997 AuxInfo=1/0/N:15,29,30,26,27,21,18,19,24,25,12,13,16,14,28,9,23,20,17,22,8,7,11,10,1,6,4,5,3,2/E:(2,3)(4,5)(7,8)(9,10)(11,12)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,26.2,27.2,30.1/rA:51ClO1NN2NN2C3C3C3C3C3C3C3C3CC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s3;s3s4;s2s3s7;s4s7;s8;s8;s7;s9;s11;s6;s12s17;s13s17;s1s14;s16s20;s5;;s22;s22;s23s24;s23s25;s6s23;s5;s5;s12;s13;s14;s15;s15;s15;s16;s18;s19;s21;s24;s25;s26;s27;s28;s29;s29;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5442905 0.0339297 0.0327986 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 25651 NPrTT= 130997 LenC2= 17057 LenP2D= 52244. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 350 RedAO= T EigKep= 5.31D-04 NBF= 350 NBsUse= 350 1.00D-06 EigRej= -1.00D+00 NBFU= 350 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 306 306 306 306 306 MxSgAt= 51 MxSgA2= 51. 1 Closed 1 0 1 -1679.27266891971 -1679.09688921069 0.175779709014 -1679.53898533310 -0.442096122404 -1679.61357802648 -0.074592693385 -1679.74474688643 -0.131168859953 -1679.75501411455 -0.010267228111 -1679.75744051353 -0.002426398989 -1679.75784967810 -0.000409164568 -1679.75792714630 -0.000077468200 -1679.75818585126 -0.000258704960 -1679.75819803945 -0.000012188189 -1679.75818888069 0.000009158759 -1679.75820060263 -0.000011721939 -1679.75820105033 -0.000000447700 -1679.75820106066 -0.000000010329 -1679.75820106127 -0.000000000604 -1679.75820106142 -0.000000000153 -1679.75820106136 0.000000000060 -1679.75820106 18 1.672412767223e+03 -9.074272175977e+03 3.150056740976e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 390928 IEndB= 390928 NGot= 402653184 MDV= 402401747 LenX= 402401747 LenY= 402278806 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 51. Will process 52 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652320 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= 550000000 NMat= 156 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 156 NMatS0= 156 NMatT0= 0 NMatD0= 156 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 156 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 153 vectors produced by pass 0 Test12= 2.63D-14 1.00D-09 XBig12= 2.24D+03 3.72D+01. AX will form 153 AO Fock derivatives at one time. 153 vectors produced by pass 1 Test12= 2.63D-14 1.00D-09 XBig12= 5.61D+02 5.91D+00. 153 vectors produced by pass 2 Test12= 2.63D-14 1.00D-09 XBig12= 1.82D+00 1.43D-01. 153 vectors produced by pass 3 Test12= 2.63D-14 1.00D-09 XBig12= 1.36D-03 3.38D-03. 117 vectors produced by pass 4 Test12= 2.63D-14 1.00D-09 XBig12= 3.74D-07 5.22D-05. 23 vectors produced by pass 5 Test12= 2.63D-14 1.00D-09 XBig12= 4.17D-11 6.55D-07. 3 vectors produced by pass 6 Test12= 2.63D-14 1.00D-09 XBig12= 6.90D-15 7.81D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 755 with 156 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 391.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 735.331 8.088 245.584 7.955 -13.198 194.380 1202.193 43.403 505.951 32.657 -37.345 388.874 (Enter /mnt/data/applications/G09/g09/l716.exe) PT9571.900S Fri Mar 9 01:44:32 2018 -100.70248 -18.74086 -14.06528 -14.04121 -14.00033 -13.99336 -10.01125 -9.99551 -9.97152 -9.95935 -9.95547 -9.95145 -9.94418 -9.94361 -9.94355 -9.94314 -9.93231 -9.92925 -9.92448 -9.92051 -9.91675 -9.91563 -9.91412 -9.91164 -9.90894 -9.90816 -9.90801 -9.90761 -9.90694 -9.90345 -9.18149 -7.00728 -6.99354 -6.99312 -0.96150 -0.90851 -0.88367 -0.85375 -0.84526 -0.80981 -0.77953 -0.76830 -0.76250 -0.71322 -0.70418 -0.69878 -0.69084 -0.68537 -0.67347 -0.66832 -0.65206 -0.62947 -0.60679 -0.58095 -0.56888 -0.55999 -0.55585 -0.55237 -0.53749 -0.50956 -0.50854 -0.49806 -0.48573 -0.46788 -0.45348 -0.44465 -0.43909 -0.43301 -0.42941 -0.42302 -0.41917 -0.40777 -0.40338 -0.39776 -0.39707 -0.38786 -0.38371 -0.38294 -0.37970 -0.37911 -0.37611 -0.36923 -0.36629 -0.35727 -0.35375 -0.35305 -0.35188 -0.34741 -0.33978 -0.33625 -0.33192 -0.32820 -0.32149 -0.31675 -0.30126 -0.30057 -0.28737 -0.26845 -0.26392 -0.24806 -0.24213 -0.23424 -0.23298 -0.23085 -0.22070 -0.21362 -0.20318 -0.19418 -0.17348 -0.08545 -0.08178 -0.07153 -0.04424 -0.04073 -0.02938 -0.01765 -0.01382 0.01382 0.01634 0.05640 0.06916 0.07662 0.08236 0.08405 0.09120 0.10020 0.10731 0.10982 0.11164 0.11637 0.11945 0.12165 0.12818 0.12838 0.13032 0.13610 0.13904 0.14520 0.14565 0.15026 0.15376 0.15636 0.16110 0.16316 0.16762 0.17075 0.17159 0.17230 0.18807 0.19184 0.19325 0.19973 0.20281 0.20943 0.21076 0.21567 0.22517 0.22618 0.23591 0.24193 0.24446 0.24755 0.25637 0.25961 0.26424 0.26870 0.27012 0.27485 0.28466 0.28927 0.29552 0.29813 0.30573 0.30632 0.31256 0.31402 0.31828 0.32165 0.32238 0.33152 0.33340 0.33665 0.33742 0.33881 0.34098 0.34526 0.35050 0.35311 0.35668 0.35925 0.36127 0.36414 0.36753 0.37065 0.37877 0.38443 0.38778 0.39235 0.39360 0.39713 0.39897 0.40351 0.40534 0.40978 0.41527 0.41764 0.42252 0.42552 0.42692 0.43082 0.43453 0.43817 0.44506 0.45468 0.46314 0.46905 0.47538 0.47593 0.48460 0.49007 0.49376 0.49905 0.50407 0.51631 0.52614 0.52812 0.53196 0.54038 0.55702 0.56197 0.56843 0.57448 0.60159 0.60745 0.61385 0.61966 0.62321 0.62748 0.63911 0.64057 0.64526 0.64708 0.65525 0.66361 0.66913 0.67419 0.68425 0.69050 0.69766 0.70365 0.71163 0.72823 0.74047 0.74894 0.75567 0.76623 0.77265 0.80245 0.80894 0.82725 0.84643 0.85020 0.86033 0.88119 0.88291 0.90011 0.90391 0.91596 0.93307 0.93691 0.94094 0.94963 0.96366 0.97023 0.97063 0.98382 0.98751 0.99358 1.00906 1.01618 1.02625 1.04024 1.04191 1.04626 1.06979 1.07244 1.08292 1.08684 1.09770 1.10137 1.11592 1.12114 1.12419 1.13227 1.13794 1.16588 1.17690 1.18916 1.19214 1.19715 1.23376 1.27393 1.29004 1.29738 1.30794 1.31970 1.37138 1.38999 1.42054 1.45293 1.46108 1.48766 1.50139 1.54096 1.57439 1.73405 5.87605 5.90836 5.91187 8.82046 22.26640 22.30831 22.37335 22.44335 22.48762 22.51193 22.53209 22.54167 22.55577 22.56091 22.57200 22.57478 22.59924 22.60835 22.61683 22.64383 22.66826 22.67984 22.69601 22.70064 22.74523 22.77122 22.77665 22.78344 31.52989 31.53520 31.55300 31.57810 41.57560 217.72361 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 Cl O N 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 C C H H H H H H H H H H H H H H H H H H H H H -0.052294 -0.227883 -0.350117 -0.042299 -0.148928 -0.087236 0.178425 0.463297 0.107719 0.119674 0.039701 -0.336565 -0.334908 -0.288793 -0.767122 -0.336570 0.252170 -0.373347 -0.350848 -0.130549 -0.188537 0.410725 0.465967 -0.360620 -0.336149 -0.395965 -0.402390 -0.400696 -0.645632 -0.646058 0.248908 0.246139 0.294763 0.253020 0.250292 0.264564 0.265101 0.254484 0.245131 0.259328 0.238822 0.239594 0.222901 0.271760 0.215162 0.220094 0.238407 0.238314 0.239458 0.240231 0.219355 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 30 Cl O N 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 C C -0.052294 -0.227883 -0.350117 -0.042299 -0.148928 -0.087236 0.178425 0.463297 0.107719 0.119674 0.039701 -0.087657 -0.088768 0.005970 0.000754 -0.071469 0.252170 -0.118863 -0.105718 -0.130549 0.070791 0.410725 0.465967 -0.121798 -0.096555 -0.173064 -0.130630 -0.185534 0.051183 0.052987 0.00000 -3.84825999e+00 1.27176542e+00 -2.94239947e-01 7.35331023e+02 8.08848269e+00 2.45584421e+02 7.95505033e+00 -1.31984554e+01 1.94379632e+02 -2.8732 -1.4066 -0.0017 -0.0011 -0.0003 1.6258 11.5725 14.7795 19.2618 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0888 14.5127 19.2463 36.8322 41.2685 52.1644 68.2019 74.6821 88.2796 101.0867 118.5938 135.5181 152.1526 155.1034 157.5711 171.4884 184.7729 195.4735 198.3758 229.4210 252.5531 259.6661 290.6959 303.2000 335.3779 357.1337 358.9062 369.5711 397.0174 409.4339 414.4122 415.7070 428.9610 446.9765 466.4317 492.2181 505.7995 514.3053 525.3657 540.5359 545.7653 557.9501 566.0533 620.9564 626.9723 632.0765 642.6443 665.2944 676.6012 696.0059 721.8039 733.4738 743.3907 787.2424 806.7963 814.0519 820.5597 830.0988 835.9166 840.3774 844.5841 860.3565 880.8053 924.0253 940.1732 941.5842 946.7521 968.2958 970.7081 977.4493 988.2624 989.9148 994.5226 1001.1691 1020.5097 1046.6410 1056.2839 1061.5904 1081.1735 1105.2441 1106.5063 1111.0848 1116.5933 1127.8416 1161.8470 1166.1152 1182.5868 1196.5785 1201.4835 1225.7870 1241.4658 1256.6068 1264.8999 1272.3401 1290.5324 1309.6842 1317.4339 1348.5161 1363.1129 1370.7595 1387.1852 1394.3704 1395.3571 1412.5507 1415.1171 1430.3539 1448.4379 1450.5984 1452.9453 1458.9747 1460.7342 1464.6803 1477.2180 1488.5889 1491.9840 1505.9117 1533.4180 1549.0161 1552.6026 1560.0550 1566.6529 1585.5034 1605.9777 1618.1106 1621.4303 1634.7706 2931.1770 2947.1900 2954.7486 2998.2108 3015.4022 3019.8338 3077.1238 3100.5068 3110.5879 3115.2116 3133.6136 3135.3800 3141.5397 3147.4034 3155.0630 3159.3251 3166.3083 3168.9808 3171.1399 3171.3590 3179.3797 5.0467 4.9922 6.2095 5.4485 3.8274 5.7547 5.0197 2.3396 5.4478 6.1395 1.6805 3.9402 3.3857 1.5064 3.7507 4.6530 3.1225 1.5865 2.1232 4.4843 3.0325 3.8306 4.9631 4.4578 7.3536 3.7437 5.4401 4.8877 5.4186 5.0918 4.1856 2.9709 3.1207 4.0116 3.7993 3.9162 5.0068 6.0857 2.7329 3.0220 4.0539 5.7694 4.8846 4.8646 4.5783 6.5646 6.1295 6.5771 6.8812 6.1019 4.8214 3.9181 3.5508 3.8330 1.3343 3.3514 2.0151 1.5501 1.7014 1.6209 4.4634 4.6279 4.2400 1.4328 2.6005 1.4708 1.4128 1.3629 1.3476 1.5034 2.0986 2.0331 2.9059 2.7499 2.4990 1.5521 1.5085 2.1052 3.5794 1.2372 1.3080 1.3277 1.6166 1.4932 1.6888 1.5466 1.3863 2.5585 1.5933 1.9513 4.1670 2.9003 1.7407 2.1354 1.2906 4.5823 1.6435 3.2947 2.5843 4.3087 9.6635 1.4636 2.1386 4.0084 3.9784 1.2414 1.3132 2.7053 2.1190 1.2774 1.0537 1.0401 1.0456 2.4808 1.1261 1.1539 2.8272 7.0031 8.1261 6.9852 7.4453 5.9424 7.9632 8.9198 7.4744 6.4122 1.0857 1.0368 1.0390 1.0381 1.1002 1.1024 1.0968 1.0966 1.0946 1.0894 1.0875 1.0992 1.0893 1.0876 1.0970 1.0885 1.0931 1.0966 1.0953 1.0930 1.0978 0.0004 0.0006 0.0014 0.0044 0.0038 0.0092 0.0138 0.0077 0.0250 0.0370 0.0139 0.0426 0.0462 0.0214 0.0549 0.0806 0.0628 0.0357 0.0492 0.1391 0.1140 0.1522 0.2471 0.2415 0.4873 0.2813 0.4129 0.3933 0.5032 0.5029 0.4235 0.3025 0.3383 0.4722 0.4870 0.5590 0.7547 0.9484 0.4444 0.5202 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