Gaussian 16 GINC-BELVIS6 ALCAMI Optimization CONF58 octanol EM64L-G16RevC.01 9-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 123 123 806 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C15H18ClN7O7S)] C1[X(C15H18ClN7O7S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 457.7211999999998 0 1 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;10;11;12;13;14;15;16;3;4;5;6;7;8;9;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2513,2.0785,1.034;-1.0806,-1.6903,-1.4677;-1.8984,2.6296,-1.0926;.751,2.3131,-.4724;-.7283,-.8336,-2.5785;-1.5288,-3.0425,-1.7011;-.7172,-2.7565,1.2417;5.4579,-.4227,2.8305;3.9537,.4309,-1.4774;-3.4505,-1.4052,-.0544;-4.2265,-.4963,.5082;.2608,-1.6949,-.5077;-.1628,1.3207,-.2162;1.3812,-1.9639,1.5045;3.4204,-1.2052,2.164;2.6561,-.7588,-.021;-2.3148,-.8533,-.5269;-2.3602,.5016,-.2509;-.9687,3.656,-1.4828;-1.3749,1.5429,-.5343;.1981,3.6174,-.5242;-3.5891,.6461,.3972;-1.6979,4.9752,-1.4688;-3.9238,-2.7774,-.1077;.2418,-2.181,.7725;2.5349,-1.2754,1.1888;4.5322,-.5351,1.8955;3.7771,-.0935,-.2803;4.7785,.0616,.6646;5.2367,-1.0399,4.0951;2.9623,.2266,-2.4819;-.6211,3.4213,-2.4938;-.1159,3.9358,.4774;.9971,4.2765,-.8629;-2.5591,4.9545,-2.1367;-1.0321,5.7666,-1.8138;-2.0419,5.2313,-.4657;-4.8368,-2.8154,.4766;-3.1938,-3.4533,.3256;-4.1425,-3.0716,-1.1308;1.0602,-1.1022,-.7831;1.3503,-2.3358,2.4456;5.6904,.602,.4556;6.1173,-.8125,4.6904;5.136,-2.1218,4.0045;4.3541,-.6376,4.593;2.8011,-.8332,-2.6819;3.3537,.7004,-3.3786;2.0164,.6984,-2.2184; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6479753/Gau-1249571.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6479753/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization CONF58 octanol 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 35 32 16 16 16 16 16 16 16 14 14 14 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 2 3 3 4 4 7 8 8 9 9 10 10 10 11 12 12 13 14 14 14 15 15 16 16 17 18 18 19 19 19 21 21 23 23 23 24 24 24 27 28 29 30 30 30 31 31 31 22 5 6 12 17 19 20 13 21 25 27 30 28 31 11 17 24 22 25 41 20 25 26 42 26 27 26 28 18 20 22 21 23 32 33 34 35 36 37 38 39 40 29 29 43 44 45 46 47 48 49 1.7017 1.4464 1.4435 1.6496 1.7632 1.4388 1.3292 1.3732 1.4177 1.2129 1.3205 1.4245 1.3188 1.4261 1.3209 1.3482 1.4525 1.3129 1.3695 1.0326 1.2727 1.3715 1.3802 1.0124 1.319 1.3256 1.321 1.3291 1.3834 1.4614 1.3968 1.5105 1.5074 1.0945 1.0969 1.0897 1.0901 1.0902 1.0909 1.0847 1.0851 1.0868 1.3899 1.3855 1.0804 1.087 1.0904 1.0903 1.0905 1.0871 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 6 6 12 19 13 27 28 11 11 17 10 2 2 25 4 25 25 26 26 26 2 2 10 17 17 20 3 3 3 21 21 23 3 3 13 4 4 4 19 19 33 1 1 11 19 19 19 35 35 36 10 10 10 38 38 39 7 7 12 14 14 15 8 8 15 9 9 16 27 27 28 8 8 8 44 44 45 9 9 9 47 47 48 2 2 2 2 2 2 3 4 8 9 10 10 10 11 12 12 12 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 12 17 12 17 17 20 21 30 31 17 24 24 22 25 41 41 20 26 42 42 27 28 10 18 18 20 22 22 21 23 32 23 32 32 13 18 18 19 33 34 33 34 34 11 18 18 35 36 37 36 37 37 38 39 40 39 40 40 12 14 14 15 16 16 15 29 29 16 29 29 28 43 43 44 45 46 45 46 46 47 48 49 48 49 49 120.4146 104.5081 107.4024 110.1179 108.2821 105.0721 116.2687 114.3433 118.873 119.2912 111.2495 118.312 130.4182 106.1113 122.258 118.2151 117.6299 117.4479 130.6416 114.3729 114.92 116.1169 116.8596 125.6098 126.4636 107.6624 129.5733 102.8703 127.5496 107.9901 108.0093 107.62 112.9614 109.5987 110.4776 128.5287 113.481 117.9846 110.3635 110.199 106.3684 110.5472 110.7147 108.5504 120.7884 127.0909 112.1064 111.0953 109.6901 111.5012 107.5984 108.5837 108.2485 106.7115 110.7655 110.8494 109.2247 109.1617 110.0475 122.7493 121.7014 115.5465 114.7503 118.7631 126.4865 119.1789 117.7972 123.0239 119.2864 118.5342 122.1776 115.331 122.3804 122.2867 105.6495 111.7473 111.7869 109.1477 109.1801 109.2252 111.7925 105.5588 111.7871 108.9989 109.6892 108.8685 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 6 6 17 17 5 5 6 6 12 12 20 20 20 19 19 21 13 13 13 30 30 27 27 27 31 31 28 28 28 17 24 11 11 24 24 11 11 11 17 17 17 10 10 2 2 41 41 4 4 26 26 42 42 25 25 42 42 27 27 26 26 28 28 26 26 2 2 10 10 17 17 22 22 17 17 20 20 3 3 3 23 23 23 32 32 32 3 3 3 21 21 21 32 32 32 8 8 15 15 9 9 16 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 27 27 27 27 28 28 28 28 12 12 12 12 12 12 17 17 17 17 17 17 19 19 19 20 20 13 21 21 21 27 27 30 30 30 28 28 31 31 31 11 11 17 17 17 17 24 24 24 24 24 24 22 22 25 25 25 25 20 20 25 25 25 25 26 26 26 26 26 26 27 27 26 26 28 28 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 25 41 25 41 25 41 10 18 10 18 10 18 21 23 32 13 18 20 19 33 34 15 29 44 45 46 16 29 47 48 49 22 22 2 18 2 18 38 39 40 38 39 40 1 18 7 14 7 14 3 18 7 12 7 12 15 16 15 16 14 16 8 29 14 15 9 29 20 22 20 22 3 13 3 13 1 11 1 11 4 33 34 4 33 34 4 33 34 35 36 37 35 36 37 35 36 37 28 43 28 43 27 43 27 43 167.0348 3.0923 -62.2958 133.7618 54.1036 -109.8388 134.3883 -38.9682 2.9137 -170.4428 -114.739 71.9045 -31.3515 -153.8218 86.8886 5.0746 -175.8123 25.2486 -52.4447 69.9309 -172.5937 0.7012 -179.2093 -179.8261 61.5877 -61.1796 -2.4952 177.0233 -58.6351 -177.0117 64.7712 0.04 -178.4877 -174.3807 0.0157 3.9167 178.3131 -7.3596 -126.1443 111.3955 174.4429 55.6581 -66.802 -178.8017 -0.0816 7.3994 -171.9956 171.4309 -7.9642 -0.1397 -179.2185 -175.8754 3.5266 0.9875 -179.6106 176.7248 -3.2178 -0.1243 179.9331 -179.1776 0.7599 179.7452 -0.3492 179.4165 -0.5187 179.353 -0.1472 -6.6296 174.2747 179.0353 -0.0604 132.3217 -48.4639 -48.7902 130.4241 178.7106 0.0891 -0.4102 -179.0317 54.1935 -67.9773 171.6927 173.5745 51.4037 -68.9263 -62.7722 175.057 54.727 -58.0733 -176.905 63.1986 -177.4433 63.7251 -56.1713 59.3894 -59.4423 -179.3387 179.6867 0.1756 -0.2201 -179.7312 -179.025 0.4866 0.4788 179.9904 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 837 A 806 A 1291 837 3828.6714937951 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 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. One-electron integral symmetry used in STVInt NBasis= 806 RedAO= T EigKep= 1.09D-06 NBF= 806 NBsUse= 804 1.00D-06 EigRej= 5.89D-07 NBFU= 804 Berny optimization. local minimum Step number 14 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00570 0.00663 0.00930 0.01004 0.01203 0.01353 0.01367 0.01409 0.01653 0.01692 0.01769 0.01915 0.02006 0.02050 0.02085 0.02244 0.02256 0.02292 0.02321 0.02376 0.02427 0.02455 0.02569 0.02581 0.02690 0.02741 0.02776 0.02938 0.03119 0.04050 0.04303 0.04869 0.05058 0.05352 0.05816 0.05924 0.06111 0.07647 0.07990 0.08381 0.10083 0.10173 0.10538 0.10777 0.10791 0.11309 0.11474 0.11647 0.12615 0.14646 0.14780 0.15632 0.15730 0.15913 0.15985 0.15995 0.16000 0.16000 0.16000 0.16003 0.16007 0.16012 0.16024 0.16059 0.16114 0.16261 0.18956 0.20256 0.21134 0.22701 0.23291 0.23559 0.23822 0.24212 0.24464 0.24915 0.24952 0.24987 0.24997 0.24999 0.25000 0.25015 0.25027 0.25183 0.25826 0.26638 0.28458 0.29388 0.29982 0.30539 0.31862 0.34020 0.34292 0.34582 0.34738 0.34766 0.34777 0.34798 0.34802 0.34847 0.34879 0.35081 0.35156 0.35199 0.35273 0.35382 0.35534 0.35969 0.36452 0.37511 0.37873 0.38736 0.40749 0.41432 0.41981 0.42866 0.43398 0.44306 0.45044 0.45581 0.46892 0.47177 0.47508 0.49431 0.50886 0.52193 0.55597 0.56348 0.58928 0.59035 0.60211 0.61050 0.61739 0.62557 0.64584 0.70934 0.82581 0.96894 0.98342 0.99717 1.05429 -1.12548381e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 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0.00002 0.00004 0.00006 0.00009 -0.00008 0.00010 -0.00014 0.00029 0.00005 -0.00001 -0.00003 -0.00004 -0.00021 -0.00024 -0.00024 0.00000 -0.00001 -0.00027 -0.00038 0.00029 0.00017 -0.00008 0.00003 -0.00012 -0.00000 -0.00015 -0.00004 -0.00021 -0.00021 -0.00017 -0.00017 0.00003 0.00003 -0.00005 0.00000 0.00000 0.00000 -0.00008 -0.00007 -0.00025 -0.00013 0.00000 0.00012 0.00060 0.00052 0.00046 0.00037 -0.00008 -0.00007 0.00003 0.00004 0.00026 0.00034 0.00022 0.00024 0.00032 0.00020 0.00028 0.00035 0.00024 -0.00009 -0.00012 -0.00012 -0.00006 -0.00009 -0.00009 -0.00008 -0.00011 -0.00011 -0.00002 0.00003 -0.00006 -0.00002 0.00010 0.00006 0.00010 0.00005 3.26538 2.75962 2.75097 3.15979 3.36361 2.76851 2.53767 2.66021 2.71780 2.31010 2.52916 2.73062 2.52387 2.73606 2.53679 2.56630 2.76876 2.50750 2.61877 1.96067 2.42663 2.60783 2.63668 1.91581 2.51421 2.52762 2.51343 2.53010 2.63065 2.77587 2.65361 2.85997 2.85442 2.06563 2.07093 2.05941 2.06409 2.06577 2.06566 2.05450 2.05544 2.05769 2.63483 2.62598 2.04079 2.05704 2.06228 2.06226 2.06236 2.05691 2.05897 2.09895 1.81304 1.88780 1.92176 1.88234 1.84423 2.02471 1.98521 2.07108 2.06821 1.93436 2.07944 2.26930 1.84583 2.13243 2.02877 2.01735 2.03650 2.28090 1.98539 2.01008 2.01561 2.03481 2.18524 2.20861 1.88773 2.24211 1.79457 2.24576 1.87480 1.87163 1.85716 1.99265 1.91311 1.94757 2.24955 1.99169 2.04191 1.91731 1.90767 1.84521 1.93010 1.94185 1.91971 2.10195 2.21875 1.96222 1.92364 1.91404 1.93267 1.89230 1.90023 1.90031 1.85971 1.90903 1.92085 1.92736 1.92489 1.92110 2.14856 2.12317 2.01145 2.00360 2.06547 2.21407 2.08248 2.04895 2.15175 2.08038 2.06933 2.13345 2.01637 2.13299 2.13382 1.82998 1.93198 1.93185 1.92416 1.92416 1.92013 1.93068 1.82880 1.92730 1.92006 1.93197 1.92260 2.83596 0.19135 -1.17769 2.46089 0.85060 -1.79400 2.40917 -0.66438 0.11378 -2.95977 -1.94114 1.26848 -0.57473 -2.72388 1.47306 0.09271 -3.05832 0.45011 -0.95203 1.16862 -3.04890 0.00190 3.14080 3.14110 1.06638 -1.06743 0.00214 3.13728 -1.05322 -3.12175 1.09160 -0.00330 3.12519 -3.07458 0.00950 0.08196 -3.11715 -0.12230 -2.20585 1.96472 3.00329 0.91975 -1.19287 -3.12295 -0.00423 0.27721 -2.86552 2.92482 -0.21791 0.00003 -3.13189 -2.99127 0.15144 0.01711 -3.12337 3.01876 -0.11291 0.01189 -3.11977 -3.11538 0.01529 -3.13772 0.00673 3.10249 -0.02783 -3.12968 0.01861 -0.10881 3.07199 3.09128 -0.01111 2.16948 -0.98036 -1.02108 2.11227 3.12649 0.00963 0.02421 -3.09265 0.98836 -1.11881 3.02551 3.06118 0.95401 -1.18486 -1.02258 -3.12975 1.01457 -1.00642 -3.08840 1.09725 -3.08103 1.12017 -0.97736 1.02088 -1.06110 3.12455 3.13076 -0.00658 -0.01364 3.13221 -3.13468 0.00265 0.00025 3.13758 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.001484 0.000440 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.269802e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 2 3 3 4 4 7 8 8 9 9 10 10 10 11 12 12 13 14 14 14 15 15 16 16 17 18 18 19 19 19 21 21 23 23 23 24 24 24 27 28 29 30 30 30 31 31 31 22 5 6 12 17 19 20 13 21 25 27 30 28 31 11 17 24 22 25 41 20 25 26 42 26 27 26 28 18 20 22 21 23 32 33 34 35 36 37 38 39 40 29 29 43 44 45 46 47 48 49 1.728 1.4603 1.4557 1.6721 1.7799 1.465 1.3429 1.4077 1.4381 1.2224 1.3384 1.4449 1.3356 1.4478 1.3424 1.3581 1.4651 1.3269 1.3858 1.0375 1.2841 1.38 1.3953 1.0138 1.3305 1.3376 1.3301 1.3389 1.392 1.4689 1.4042 1.5135 1.5105 1.0931 1.0959 1.0898 1.0923 1.0932 1.0931 1.0872 1.0877 1.0889 1.3943 1.3896 1.0799 1.0885 1.0913 1.0913 1.0914 1.0885 1.0896 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 12 19 13 27 28 11 11 17 10 2 2 25 4 25 25 26 26 26 2 2 10 17 17 20 3 3 3 21 21 23 3 3 13 4 4 4 19 19 33 1 1 11 19 19 19 35 35 36 10 10 10 38 38 39 7 7 12 14 14 15 8 8 15 9 9 16 27 27 28 8 8 8 44 44 45 9 9 9 47 47 48 2 2 2 2 2 2 3 4 8 9 10 10 10 11 12 12 12 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 12 17 12 17 17 20 21 30 31 17 24 24 22 25 41 41 20 26 42 42 27 28 10 18 18 20 22 22 21 23 32 23 32 32 13 18 18 19 33 34 33 34 34 11 18 18 35 36 37 36 37 37 38 39 40 39 40 40 12 14 14 15 16 16 15 29 29 16 29 29 28 43 43 44 45 46 45 46 46 47 48 49 48 49 49 120.2618 103.8836 108.1596 110.1088 107.8493 105.6653 116.0111 113.7461 118.6636 118.5009 110.8313 119.1479 130.0156 105.7572 122.172 116.2333 115.5859 116.6812 130.6858 113.7563 115.1681 115.4839 116.585 125.2093 126.5411 108.1587 128.4625 102.8218 128.6729 107.4202 107.2374 106.4067 114.1677 109.6143 111.5868 128.8906 114.1167 116.9907 109.8593 109.3028 105.7247 110.5848 111.254 109.9902 120.4345 127.1238 112.4267 110.2168 109.6655 110.7348 108.4198 108.8754 108.88 106.556 109.3779 110.0572 110.4281 110.288 110.0708 123.0991 121.6512 115.2497 114.7968 118.3418 126.8585 119.3144 117.3979 123.2875 119.1952 118.5659 122.2378 115.5292 122.2128 122.2575 104.8523 110.6961 110.6885 110.2447 110.2452 110.0126 110.6234 104.7856 110.4289 110.0095 110.6883 110.155 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 6 6 17 17 5 5 6 6 12 12 20 20 20 19 19 21 13 13 13 30 30 27 27 27 31 31 28 28 28 17 24 11 11 24 24 11 11 11 17 17 17 10 10 2 2 41 41 4 4 26 26 42 42 25 25 42 42 27 27 26 26 28 28 26 26 2 2 10 10 17 17 22 22 17 17 20 20 3 3 3 23 23 23 32 32 32 3 3 3 21 21 21 32 32 32 8 8 15 15 9 9 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 27 27 27 27 28 28 28 12 12 12 12 12 12 17 17 17 17 17 17 19 19 19 20 20 13 21 21 21 27 27 30 30 30 28 28 31 31 31 11 11 17 17 17 17 24 24 24 24 24 24 22 22 25 25 25 25 20 20 25 25 25 25 26 26 26 26 26 26 27 27 26 26 28 28 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 25 41 25 41 25 41 10 18 10 18 10 18 21 23 32 13 18 20 19 33 34 15 29 44 45 46 16 29 47 48 49 22 22 2 18 2 18 38 39 40 38 39 40 1 18 7 14 7 14 3 18 7 12 7 12 15 16 15 16 14 16 8 29 14 15 9 29 20 22 20 22 3 13 3 13 1 11 1 11 4 33 34 4 33 34 4 33 34 35 36 37 35 36 37 35 36 37 28 43 28 43 27 43 27 162.455 10.9602 -67.5058 140.9993 48.7052 -102.7897 138.0396 -38.0788 6.5251 -169.5933 -111.2128 72.6688 -32.9085 -156.0439 84.4234 5.2959 -175.2391 25.7921 -54.5445 66.9622 -174.6838 0.1069 179.9552 179.9737 61.1006 -61.1566 0.1256 179.7559 -60.3461 -178.8657 62.541 -0.1941 179.0644 -176.1665 0.5521 4.6791 -178.6023 -7.0068 -126.3837 112.5725 172.0883 52.7114 -68.3324 -178.932 -0.2418 15.8983 -164.1601 167.5633 -12.4951 0.0063 -179.4457 -171.3805 8.677 0.9889 -178.9536 172.9738 -6.4572 0.691 -178.7401 -178.4997 0.8745 -179.7758 0.3854 177.7594 -1.595 -179.3132 1.0707 -6.22 176.0191 177.1171 -0.6438 124.2671 -56.2002 -58.5297 121.0029 179.1395 0.5559 1.3852 -177.1984 56.6138 -64.1224 173.3363 175.3785 54.6423 -67.899 -58.6055 -179.3416 58.1171 -57.6585 -176.9455 62.8747 -176.5269 64.1862 -55.9937 58.4967 -60.7902 179.0299 179.3802 -0.3786 -0.778 179.4632 -179.6102 0.1485 0.0083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D3 -0.0630851598 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457.7211999999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;10;11;12;13;14;15;16;3;4;5;6;7;8;9;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.2513,2.0785,1.034;-1.0806,-1.6903,-1.4677;-1.8984,2.6297,-1.0926;.7511,2.3131,-.4724;-.7283,-.8336,-2.5785;-1.5288,-3.0425,-1.7011;-.7172,-2.7565,1.2417;5.4579,-.4227,2.8305;3.9537,.431,-1.4774;-3.4505,-1.4052,-.0544;-4.2265,-.4963,.5082;.2608,-1.6949,-.5077;-.1628,1.3207,-.2162;1.3812,-1.9639,1.5045;3.4204,-1.2052,2.164;2.6561,-.7588,-.021;-2.3148,-.8533,-.5269;-2.3602,.5016,-.2509;-.9687,3.656,-1.4828;-1.3749,1.5429,-.5343;.1981,3.6175,-.5242;-3.5891,.6461,.3972;-1.6979,4.9752,-1.4688;-3.9238,-2.7774,-.1077;.2418,-2.181,.7725;2.535,-1.2754,1.1889;4.5322,-.535,1.8955;3.7771,-.0935,-.2803;4.7785,.0616,.6646;5.2367,-1.0399,4.0951;2.9623,.2266,-2.4819;-.6211,3.4213,-2.4938;-.1159,3.9358,.4774;.9971,4.2765,-.8629;-2.5591,4.9545,-2.1367;-1.0321,5.7666,-1.8138;-2.0419,5.2313,-.4657;-4.8368,-2.8154,.4766;-3.1938,-3.4533,.3256;-4.1425,-3.0717,-1.1308;1.0602,-1.1022,-.7831;1.3503,-2.3358,2.4456;5.6904,.602,.4556;6.1173,-.8125,4.6904;5.1359,-2.1218,4.0045;4.3541,-.6376,4.5929;2.8011,-.8332,-2.6819;3.3537,.7004,-3.3786;2.0164,.6984,-2.2184; 0.000000 5.524085 0.000000 3.219034 4.412676 0.000000 5.229485 4.513640 2.739477 0.000000 5.825961 1.446421 3.946012 4.065193 0.000000 6.412351 1.443520 5.716695 5.948936 2.507975 0.000000 5.992488 2.934163 5.987896 5.549284 4.276871 3.066019 0.000000 10.185840 7.926764 8.878246 6.367705 8.227729 8.729979 6.789959 0.000000 8.737464 5.463020 6.263381 3.848300 4.973224 6.494035 6.274629 4.642090 0.000000 3.736625 2.773935 4.446003 5.626129 3.756061 3.014218 3.313064 9.415271 7.760051 0.000000 2.628091 3.902050 4.213549 5.799152 4.677446 4.317643 4.238098 9.959239 8.468650 1.320914 0.000000 6.080677 1.649560 4.868938 4.038038 2.451251 2.538272 2.267992 6.306495 4.370039 3.750071 4.754428 0.000000 4.342003 3.387431 2.343952 1.373194 3.246720 4.807109 4.365315 6.626730 4.396339 4.273809 4.509960 3.059117 0.000000 6.948899 3.869013 6.213052 4.753730 4.732740 4.461753 2.258458 4.555586 4.609242 5.107575 5.881561 2.318741 4.016603 0.000000 8.421082 5.803771 7.321329 5.143360 6.312005 6.542874 4.514150 2.282077 4.027505 7.222926 7.856203 4.166633 4.988437 2.273569 0.000000 7.541584 4.113870 5.777049 3.642761 4.242768 5.054826 4.118787 4.011704 2.284855 6.140795 6.907913 2.617376 3.508366 2.324812 2.357393 0.000000 3.844689 1.763226 3.553075 4.407778 2.593575 2.605684 3.049968 8.477780 6.468955 1.348161 2.202994 2.709735 3.074710 4.361259 6.344901 4.997516 0.000000 2.777390 2.814645 2.334608 3.607023 3.140599 3.918559 3.942383 8.454142 6.432333 2.205258 2.248329 3.429342 2.345377 4.812319 6.493137 5.177369 1.383424 0.000000 4.427002 5.347533 1.438790 2.404553 4.627607 6.725456 6.971826 8.748768 5.884795 5.815131 5.640843 5.576295 2.776270 6.784509 7.496298 5.896350 4.802055 3.661197 0.000000 3.319671 3.378104 1.329222 2.261977 3.200702 4.734072 4.698047 7.865889 5.524454 3.637303 3.657455 3.627648 1.272692 4.904140 6.150430 4.670164 2.573982 1.461373 2.351552 0.000000 4.959170 5.540556 2.386269 1.417689 4.988986 6.980144 6.677097 7.432515 5.016658 6.225761 6.129106 5.312782 2.345298 6.055354 6.392792 5.044507 5.128582 4.040839 1.510526 2.603465 0.000000 1.701733 3.902405 3.002035 4.729875 4.384975 4.717391 4.531935 9.429285 7.775212 2.105005 1.312905 4.595744 3.545515 5.722065 7.462058 6.414917 2.173870 1.396785 4.411391 2.564111 4.901087 0.000000 4.601626 6.694066 2.383995 3.751948 5.992794 8.022896 8.251545 9.941142 7.251947 6.766257 6.343502 7.017916 4.157093 8.153099 8.808614 7.343902 5.936280 4.683528 1.507395 3.571881 2.516041 5.079354 0.000000 4.999124 3.333838 5.857353 6.920995 4.482638 2.888802 3.478949 10.109087 8.615341 1.452524 2.382136 4.340772 5.563360 5.603882 7.846638 6.883086 2.542962 3.635534 7.211977 5.034309 7.619567 3.476721 8.179907 0.000000 6.196758 2.647256 5.585854 4.691025 3.739780 3.161643 1.212916 5.876605 5.065793 3.862478 4.782684 1.369479 3.660975 1.371531 3.604431 2.912186 3.160331 3.874828 6.373563 4.264855 5.941836 4.775906 7.745795 4.299144 0.000000 7.571365 4.505747 6.333211 4.338107 5.003723 5.290409 3.573965 3.459154 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2.484869 5.574019 4.530225 8.168918 7.502693 7.295143 1.794008 1.785843 0.000000 C15H18ClN7O7S 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 0 457.7211999999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;10;11;12;13;14;15;16;3;4;5;6;7;8;9;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9444,1.0779,-2.5199;1.317,-1.5868,1.6187;2.2757,2.3877,.1587;-.4865,2.3032,.0107;1.2991,-.4519,2.5376;1.7462,-2.8987,2.0814;.1538,-3.1913,-.6179;-5.7281,.1661,-1.6217;-3.1542,1.4804,2.0535;3.2188,-1.9663,-.391;3.8734,-1.3166,-1.3664;-.2521,-1.6642,1.046;.2898,1.1541,-.2313;-1.8215,-2.0658,-.6369;-3.7788,-.9705,-1.1305;-2.486,-.3034,.7525;2.3199,-1.1484,.2151;2.3808,.0972,-.4033;1.5011,3.5729,.5347;1.5636,1.289,-.1399;.207,3.5359,-.2492;3.3786,-.0854,-1.3743;2.3629,4.7801,.249;3.5279,-3.3764,-.1407;-.5846,-2.3643,-.1028;-2.7354,-1.0633,-.3102;-4.6476,.0065,-.8483;-3.3615,.6771,1.0068;-4.4889,.8861,.2218;-5.9192,-.7299,-2.7391;-1.9819,1.2579,2.8735;1.2864,3.4756,1.6021;.4049,3.6207,-1.3237;-.4702,4.3284,.0686;3.3036,4.7111,.7997;1.8423,5.6873,.5668;2.583,4.8544,-.8191;4.2027,-3.691,-.9329;2.6093,-3.9581,-.1711;4.0081,-3.4867,.8304;-.8627,-.8561,1.2707;-2.0485,-2.6025,-1.4665;-5.1973,1.6746,.4288;-6.8484,-.4035,-3.2028;-6.0108,-1.7614,-2.395;-5.0933,-.6444,-3.4474;-2.0036,.2588,3.312;-2.0446,2.0103,3.6576;-1.0748,1.4014,2.2872; 0.1754730 0.0996186 0.0843267 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 817 810 810 810 817 MxSgAt= 49 MxSgA2= 49. 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. One-electron integral symmetry used in STVInt NBasis= 806 RedAO= T EigKep= 1.23D-06 NBF= 806 NBsUse= 804 1.00D-06 EigRej= 7.01D-07 NBFU= 804 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 813 813 813 813 813 MxSgAt= 49 MxSgA2= 49. 1 -1.53147691e+00 2.33992692e+00 -6.65280328e-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 17 16 8 8 8 8 8 8 8 7 7 7 7 7 7 7 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 -0.006587551 0.011615868 0.006215066 -0.003823101 0.003345874 0.006027449 -0.010928231 0.004848602 -0.004382391 0.018136765 0.003683581 -0.003195176 0.005606528 0.008124152 -0.013529580 -0.005473613 -0.014211826 -0.003417784 -0.013837188 -0.008608359 0.008168815 0.012609133 0.005011718 0.003423246 0.008366620 0.007506904 -0.007925245 0.000950985 -0.014581195 -0.003156514 -0.017342484 0.000268116 0.008864259 0.006327779 -0.000191463 -0.005443814 0.002372672 -0.016550306 0.007821772 -0.001668971 -0.003303572 0.005152568 -0.001903524 -0.005037770 0.011602301 -0.007475092 -0.000934314 -0.008104449 0.004518038 -0.000857269 -0.003751216 0.004369057 0.005828145 -0.000496539 0.005128135 0.008771968 -0.004650009 -0.006885099 -0.007004494 0.001801369 -0.000399853 0.012447441 0.000635807 0.004941013 0.004988940 -0.001786080 -0.001897562 0.003527764 -0.000743693 -0.003142686 -0.008010408 0.000659892 0.006191545 0.002730663 -0.000498549 0.000266166 0.000010078 -0.001044406 -0.001609442 0.002609753 -0.008637400 0.003738140 -0.000963532 0.007782936 0.004305871 0.002846742 -0.000887406 -0.000016935 -0.004709750 0.011994826 -0.008383146 -0.000521368 -0.009895499 -0.000153691 -0.001896297 0.000679253 -0.000978870 -0.002316207 0.000567517 0.000738457 -0.000497627 -0.000530108 -0.001306830 -0.001578675 -0.000956646 0.001892806 0.001307095 -0.000664487 -0.000469513 -0.000946114 0.001781694 -0.001586479 0.000785024 0.001240782 0.003144067 -0.000097141 -0.000081879 0.001119731 0.000186604 -0.002185448 0.000968834 0.001777649 0.000235226 -0.001101546 -0.000587987 0.000819001 -0.000249714 -0.000191888 0.000112854 0.001840400 0.001022279 -0.000117758 -0.000351928 -0.001095133 -0.001913018 -0.001478515 0.001268506 -0.000955976 0.000820853 -0.001700173 0.001336024 0.001568688 0.000882094 -0.000611671 -0.000870722 0.000997309 0.002640085 0.018136765 0.005619257 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2351.08779920034 -2351.08780288714 -0.000003686799 -2351.08780280327 0.000000083867 -2351.08780296895 -0.000000165677 -2351.08780297046 -0.000000001510 -2351.08780297119 -0.000000000735 -2351.08780297160 -0.000000000410 -2351.08780297193 -0.000000000332 -2351.08780297200 -0.000000000063 -2351.08780297 9 2.343843426230e+03 -1.320437034846e+04 4.672624525624e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414160854 LenY= 1413459448 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 /usr/local/gaussian/gaussian16/g16/l716.exe) PT227750.400S Mon Sep 9 19:22:41 2024 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 Cl S O O O O O O O N N N N N N N 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 0.536824 0.655810 0.041950 0.271810 -0.247708 -0.108359 -0.319404 -0.199990 -0.206665 0.265849 0.075100 -0.485834 -0.441741 -0.474166 -0.195264 -0.180820 -0.689298 1.166684 0.085387 -0.711456 -0.206319 -1.534275 -0.658816 -0.272778 0.423134 -0.125592 0.431662 0.455471 -0.712672 -0.261990 -0.246460 0.203293 0.191204 0.205434 0.177341 0.171582 0.176737 0.199245 0.207190 0.203352 0.468468 0.407269 0.169255 0.181905 0.176853 0.176797 0.182454 0.181891 0.189656 -0.00000 -101.57709 -89.11019 -19.18265 -19.17931 -19.17675 -19.17578 -19.15174 -19.15105 -19.12460 -14.43575 -14.37626 -14.37368 -14.37064 -14.36802 -14.33042 -14.32568 -10.34372 -10.30936 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2.80599 2.80961 2.81938 2.82507 2.83596 2.84281 2.84697 2.85468 2.86180 2.86484 2.87554 2.88037 2.88547 2.89551 2.90096 2.90697 2.91552 2.93105 2.93927 2.94284 2.95439 2.95832 2.97355 2.98079 2.98714 2.99170 3.00038 3.00516 3.03258 3.04531 3.04950 3.05538 3.05945 3.06961 3.07772 3.09232 3.10780 3.11900 3.12656 3.12817 3.13832 3.14844 3.16678 3.17718 3.20684 3.21737 3.22519 3.24157 3.24418 3.27518 3.28531 3.30335 3.33533 3.34841 3.35042 3.37004 3.38761 3.40719 3.40762 3.42063 3.44445 3.46870 3.47474 3.51922 3.54953 3.55776 3.56250 3.58239 3.60010 3.61142 3.69999 3.70953 3.72820 3.73812 3.78041 3.79236 3.79962 3.80161 3.81665 3.82288 3.85366 3.86032 3.86965 3.89524 3.90926 3.93034 3.95372 3.96211 3.97681 3.98477 3.98899 4.00545 4.01318 4.02803 4.05414 4.06047 4.07573 4.08344 4.16473 4.18822 4.19066 4.28064 4.29533 4.32192 4.38597 4.40134 4.43669 4.55414 4.61011 4.68605 4.71544 4.74631 4.96258 4.96428 5.00229 5.04012 5.05296 5.07926 5.09426 5.10380 5.11521 5.12093 5.15785 5.17771 5.21982 5.27457 5.32255 5.33298 5.36601 5.37199 5.40143 5.42378 5.49382 5.67805 5.77037 5.82365 5.83485 5.84557 8.22793 9.80336 17.37668 17.44481 17.57967 23.62251 23.73283 23.81230 23.84846 23.88525 23.88626 23.90055 23.90974 23.91816 23.93745 23.94457 23.94949 23.96755 24.07803 24.10212 25.86065 26.16558 26.68561 35.48644 35.53640 35.54785 35.58784 35.60366 35.69334 35.73485 49.88391 49.92678 49.92861 49.94160 49.94918 49.97850 50.02252 189.34535 215.80051 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 Cl S O O O O O O O N N N N N N N 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 0.566622 0.496634 0.041707 0.250728 -0.251200 -0.093306 -0.316821 -0.214663 -0.209133 0.264126 0.076424 -0.391789 -0.370513 -0.419619 -0.189185 -0.138660 -0.714987 1.050991 0.134334 -0.707603 -0.241656 -1.442244 -0.632652 -0.257313 0.365456 -0.164227 0.408485 0.347019 -0.604225 -0.257351 -0.263804 0.210303 0.198852 0.210761 0.177276 0.174312 0.177152 0.200025 0.210350 0.205571 0.440225 0.398765 0.171765 0.184418 0.179265 0.179363 0.183800 0.183788 0.192435 -0.00000 -1.67800529e+00 2.31916042e+00 -6.38271993e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.2651 5.8947 -1.6223 7.4546 -186.7920 -172.7828 -196.0286 10.4143 11.0355 10.0824 -1.5909 12.4183 -10.8275 10.4143 11.0355 10.0824 -112.1995 152.6820 -22.4580 37.5420 -62.7477 -40.2878 -83.0934 30.6491 -9.0889 -13.5967 -9992.6169 -4537.4148 -2514.3289 88.9906 599.5842 52.1210 105.5793 98.2708 76.4741 -2336.6269 -1989.2508 -1278.7814 73.8700 2.8278 112.5358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A 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AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;10;11;12;13;14;15;16;3;4;5;6;7;8;9;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.08,2.048,1.3504;-1.157,-1.7074,-1.5626;-1.7225,2.5684,-1.0674;.9039,2.178,-.2872;-.7719,-.7951,-2.6359;-1.6947,-3.0234,-1.876;-.7384,-2.9515,1.122;5.2965,-.2064,2.8313;3.752,.6348,-1.5007;-3.4551,-1.4324,.0003;-4.1747,-.522,.6751;.2333,-1.8579,-.6458;-.0823,1.2066,-.0316;1.351,-2.0965,1.3914;3.324,-1.1718,2.117;2.5567,-.7501,-.0956;-2.3325,-.872,-.5194;-2.3101,.4716,-.1559;-.7055,3.5478,-1.4582;-1.2731,1.4751,-.4302;.3838,3.5134,-.4081;-3.4967,.6148,.5813;-1.3974,4.8842,-1.5879;-3.935,-2.8152,-.0654;.2125,-2.344,.6518;2.4629,-1.3015,1.1111;4.3794,-.387,1.8735;3.6137,.043,-.3114;4.5819,.2682,.6595;5.1132,-.8718,4.1008;2.7452,.3949,-2.513;-.3025,3.2089,-2.4161;-.0064,3.8394,.5627;1.2309,4.1352,-.697;-2.2088,4.82,-2.3163;-.6829,5.6366,-1.932;-1.8096,5.2015,-.6265;-4.7955,-2.8762,.5962;-3.1484,-3.4865,.2719;-4.2247,-3.0618,-1.0856;1.0002,-1.1937,-.8633;1.3182,-2.4761,2.3309;5.4365,.9049,.4845;5.9727,-.574,4.6986;5.1012,-1.9552,3.9701;4.1888,-.5429,4.5785;2.6895,-.6677,-2.7556;3.0842,.9577,-3.3808;1.7759,.7652,-2.1807; Gaussian 16 GINC-BELVIS6 ALCAMI Optimization CONF58 octanol EM64L-G16RevC.01 141 C1[X(C15H18ClN7O7S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457.7211999999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;10;11;12;13;14;15;16;3;4;5;6;7;8;9;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.08,2.048,1.3504;-1.157,-1.7074,-1.5626;-1.7225,2.5684,-1.0674;.9039,2.178,-.2872;-.7719,-.7951,-2.6359;-1.6947,-3.0234,-1.876;-.7384,-2.9515,1.122;5.2965,-.2064,2.8313;3.752,.6348,-1.5007;-3.4551,-1.4324,.0003;-4.1747,-.522,.6751;.2333,-1.8579,-.6458;-.0823,1.2066,-.0316;1.351,-2.0965,1.3914;3.324,-1.1718,2.117;2.5567,-.7501,-.0956;-2.3325,-.872,-.5194;-2.3101,.4716,-.1559;-.7055,3.5478,-1.4582;-1.2731,1.4751,-.4302;.3838,3.5134,-.4081;-3.4967,.6148,.5813;-1.3974,4.8842,-1.5879;-3.935,-2.8152,-.0654;.2125,-2.3439,.6518;2.4629,-1.3015,1.1111;4.3794,-.387,1.8735;3.6137,.043,-.3114;4.5819,.2682,.6595;5.1132,-.8718,4.1008;2.7452,.3949,-2.513;-.3025,3.2089,-2.4161;-.0064,3.8394,.5627;1.2309,4.1352,-.697;-2.2088,4.82,-2.3163;-.6829,5.6366,-1.932;-1.8096,5.2015,-.6265;-4.7955,-2.8762,.5962;-3.1484,-3.4865,.2719;-4.2247,-3.0618,-1.0856;1.0002,-1.1937,-.8633;1.3182,-2.4761,2.3309;5.4365,.9049,.4845;5.9727,-.574,4.6986;5.1012,-1.9552,3.9701;4.1887,-.5429,4.5785;2.6895,-.6677,-2.7556;3.0842,.9577,-3.3808;1.7759,.7652,-2.1807; Optimization CONF58 octanol Redundant internal coordinates found in file. (old form). 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 35 32 16 16 16 16 16 16 16 14 14 14 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 1 2 2 2 2 3 3 4 4 7 8 8 9 9 10 10 10 11 12 12 13 14 14 14 15 15 16 16 17 18 18 19 19 19 21 21 23 23 23 24 24 24 27 28 29 30 30 30 31 31 31 22 5 6 12 17 19 20 13 21 25 27 30 28 31 11 17 24 22 25 41 20 25 26 42 26 27 26 28 18 20 22 21 23 32 33 34 35 36 37 38 39 40 29 29 43 44 45 46 47 48 49 1.728 1.4603 1.4557 1.6721 1.7799 1.465 1.3429 1.4077 1.4381 1.2224 1.3384 1.4449 1.3356 1.4478 1.3424 1.3581 1.4651 1.3269 1.3858 1.0375 1.2841 1.38 1.3953 1.0138 1.3305 1.3376 1.3301 1.3389 1.392 1.4689 1.4042 1.5135 1.5105 1.0931 1.0959 1.0898 1.0923 1.0932 1.0931 1.0872 1.0877 1.0889 1.3943 1.3896 1.0799 1.0885 1.0913 1.0913 1.0914 1.0885 1.0896 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 5 5 5 6 6 12 19 13 27 28 11 11 17 10 2 2 25 4 25 25 26 26 26 2 2 10 17 17 20 3 3 3 21 21 23 3 3 13 4 4 4 19 19 33 1 1 11 19 19 19 35 35 36 10 10 10 38 38 39 7 7 12 14 14 15 8 8 15 9 9 16 27 27 28 8 8 8 44 44 45 9 9 9 47 47 48 2 2 2 2 2 2 3 4 8 9 10 10 10 11 12 12 12 13 14 14 14 15 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 6 12 17 12 17 17 20 21 30 31 17 24 24 22 25 41 41 20 26 42 42 27 28 10 18 18 20 22 22 21 23 32 23 32 32 13 18 18 19 33 34 33 34 34 11 18 18 35 36 37 36 37 37 38 39 40 39 40 40 12 14 14 15 16 16 15 29 29 16 29 29 28 43 43 44 45 46 45 46 46 47 48 49 48 49 49 120.2618 103.8836 108.1596 110.1088 107.8493 105.6653 116.0111 113.7461 118.6636 118.5009 110.8313 119.1479 130.0156 105.7572 122.172 116.2333 115.5859 116.6812 130.6858 113.7563 115.1681 115.4839 116.585 125.2093 126.5411 108.1587 128.4625 102.8218 128.6729 107.4202 107.2374 106.4067 114.1677 109.6143 111.5868 128.8906 114.1167 116.9907 109.8593 109.3028 105.7247 110.5848 111.254 109.9902 120.4345 127.1238 112.4267 110.2168 109.6655 110.7348 108.4198 108.8754 108.88 106.556 109.3779 110.0572 110.4281 110.288 110.0708 123.0991 121.6512 115.2497 114.7968 118.3418 126.8585 119.3144 117.3979 123.2875 119.1952 118.5659 122.2378 115.5292 122.2128 122.2575 104.8523 110.6961 110.6885 110.2447 110.2452 110.0126 110.6234 104.7856 110.4289 110.0095 110.6883 110.155 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 5 5 6 6 17 17 5 5 6 6 12 12 20 20 20 19 19 21 13 13 13 30 30 27 27 27 31 31 28 28 28 17 24 11 11 24 24 11 11 11 17 17 17 10 10 2 2 41 41 4 4 26 26 42 42 25 25 42 42 27 27 26 26 28 28 26 26 2 2 10 10 17 17 22 22 17 17 20 20 3 3 3 23 23 23 32 32 32 3 3 3 21 21 21 32 32 32 8 8 15 15 9 9 16 16 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 12 12 12 12 13 13 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 27 27 27 27 28 28 28 28 12 12 12 12 12 12 17 17 17 17 17 17 19 19 19 20 20 13 21 21 21 27 27 30 30 30 28 28 31 31 31 11 11 17 17 17 17 24 24 24 24 24 24 22 22 25 25 25 25 20 20 25 25 25 25 26 26 26 26 26 26 27 27 26 26 28 28 18 18 18 18 20 20 20 20 22 22 22 22 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 29 29 29 29 29 29 29 29 25 41 25 41 25 41 10 18 10 18 10 18 21 23 32 13 18 20 19 33 34 15 29 44 45 46 16 29 47 48 49 22 22 2 18 2 18 38 39 40 38 39 40 1 18 7 14 7 14 3 18 7 12 7 12 15 16 15 16 14 16 8 29 14 15 9 29 20 22 20 22 3 13 3 13 1 11 1 11 4 33 34 4 33 34 4 33 34 35 36 37 35 36 37 35 36 37 28 43 28 43 27 43 27 43 162.455 10.9602 -67.5058 140.9993 48.7052 -102.7897 138.0396 -38.0788 6.5251 -169.5933 -111.2128 72.6688 -32.9085 -156.0439 84.4234 5.2959 -175.2391 25.7921 -54.5445 66.9622 -174.6838 0.1069 179.9552 179.9737 61.1006 -61.1566 0.1256 179.7559 -60.3461 -178.8657 62.541 -0.1941 179.0644 -176.1665 0.5521 4.6791 -178.6023 -7.0068 -126.3837 112.5725 172.0883 52.7114 -68.3324 -178.932 -0.2418 15.8983 -164.1601 167.5633 -12.4951 0.0063 -179.4457 -171.3805 8.677 0.9889 -178.9536 172.9738 -6.4572 0.691 -178.7401 -178.4997 0.8745 -179.7758 0.3854 177.7594 -1.595 -179.3132 1.0707 -6.22 176.0191 177.1171 -0.6438 124.2671 -56.2002 -58.5297 121.0029 179.1395 0.5559 1.3852 -177.1984 56.6138 -64.1224 173.3363 175.3785 54.6423 -67.899 -58.6055 -179.3416 58.1171 -57.6585 -176.9455 62.8747 -176.5269 64.1862 -55.9937 58.4967 -60.7902 179.0299 179.3802 -0.3786 -0.778 179.4632 -179.6102 0.1485 0.0083 179.7669 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00167 0.00236 0.00358 0.00405 0.00430 0.00449 0.00516 0.00602 0.00716 0.00821 0.00849 0.00911 0.01006 0.01145 0.01280 0.01394 0.01499 0.01669 0.01859 0.02002 0.02257 0.02456 0.02785 0.03060 0.03606 0.04013 0.04322 0.04327 0.04425 0.04564 0.04579 0.04700 0.04903 0.05041 0.05076 0.05636 0.05866 0.05883 0.05930 0.07494 0.08242 0.08279 0.08388 0.08457 0.09111 0.09598 0.10067 0.10235 0.10764 0.11327 0.12084 0.12213 0.12531 0.12621 0.12691 0.12936 0.13118 0.14030 0.14859 0.15381 0.15646 0.17345 0.17630 0.17841 0.17862 0.18047 0.18443 0.18592 0.18751 0.18862 0.18903 0.18963 0.19510 0.19905 0.20135 0.20567 0.20892 0.21389 0.21505 0.21962 0.22541 0.23378 0.23587 0.24537 0.24811 0.25793 0.25804 0.26554 0.26613 0.27965 0.28137 0.30043 0.30746 0.30998 0.31897 0.32033 0.32596 0.32722 0.32919 0.33145 0.33572 0.33675 0.33776 0.33921 0.33994 0.34334 0.34371 0.34426 0.34531 0.34576 0.34777 0.35189 0.35426 0.35486 0.35593 0.35756 0.36100 0.36877 0.37165 0.38612 0.39319 0.40707 0.41145 0.41901 0.42729 0.44974 0.45403 0.45958 0.47660 0.48881 0.52129 0.55184 0.55272 0.56865 0.58015 0.59538 0.60131 0.60868 0.79114 0.79470 0.95439 Angle between quadratic step and forces= 76.51 degrees. 1 2 0.00058188 0.00000030 0.00000012 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 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 3.26535 2.75963 2.75097 3.15990 3.36355 2.76846 2.53765 2.66017 2.71766 2.31009 2.52914 2.73050 2.52388 2.73591 2.53674 2.56634 2.76870 2.50752 2.61885 1.96064 2.42665 2.60779 2.63670 1.91581 2.51421 2.52765 2.51343 2.53012 2.63058 2.77585 2.65363 2.86001 2.85443 2.06563 2.07094 2.05942 2.06409 2.06577 2.06565 2.05450 2.05545 2.05769 2.63483 2.62597 2.04079 2.05705 2.06230 2.06228 2.06239 2.05692 2.05900 2.09896 1.81311 1.88774 1.92176 1.88233 1.84421 2.02478 1.98524 2.07107 2.06823 1.93437 2.07952 2.26920 1.84581 2.13230 2.02865 2.01736 2.03647 2.28090 1.98542 2.01006 2.01557 2.03479 2.18531 2.20856 1.88773 2.24209 1.79458 2.24577 1.87484 1.87165 1.85715 1.99260 1.91313 1.94756 2.24956 1.99171 2.04187 1.91741 1.90769 1.84524 1.93007 1.94175 1.91969 2.10198 2.21873 1.96222 1.92365 1.91402 1.93269 1.89228 1.90023 1.90031 1.85975 1.90901 1.92086 1.92733 1.92489 1.92110 2.14849 2.12321 2.01149 2.00358 2.06545 2.21410 2.08243 2.04898 2.15177 2.08035 2.06937 2.13345 2.01637 2.13302 2.13380 1.83002 1.93201 1.93188 1.92413 1.92414 1.92008 1.93074 1.82885 1.92735 1.92003 1.93188 1.92257 2.83537 0.19129 -1.17820 2.46090 0.85007 -1.79402 2.40924 -0.66460 0.11388 -2.95996 -1.94103 1.26831 -0.57436 -2.72348 1.47347 0.09243 -3.05850 0.45016 -0.95198 1.16871 -3.04881 0.00186 3.14081 3.14113 1.06641 -1.06738 0.00219 3.13733 -1.05324 -3.12180 1.09155 -0.00339 3.12526 -3.07469 0.00964 0.08167 -3.11720 -0.12229 -2.20581 1.96476 3.00351 0.91999 -1.19263 -3.12295 -0.00422 0.27748 -2.86513 2.92453 -0.21808 0.00011 -3.13192 -2.99115 0.15144 0.01726 -3.12333 3.01896 -0.11270 0.01206 -3.11960 -3.11541 0.01526 -3.13768 0.00673 3.10249 -0.02784 -3.12961 0.01869 -0.10856 3.07211 3.09128 -0.01124 2.16887 -0.98088 -1.02154 2.11190 3.12657 0.00970 0.02418 -3.09270 0.98810 -1.11915 3.02529 3.06093 0.95369 -1.18506 -1.02286 -3.13010 1.01433 -1.00633 -3.08828 1.09737 -3.08098 1.12026 -0.97727 1.02096 -1.06099 3.12466 3.13078 -0.00661 -0.01358 3.13222 -3.13479 0.00259 0.00014 3.13752 -0.00001 -0.00003 -0.00003 -0.00004 0.00001 0.00003 -0.00001 0.00001 0.00003 0.00000 -0.00000 0.00003 -0.00003 0.00004 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00004 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00003 0.00003 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00002 0.00001 0.00000 -0.00004 -0.00005 0.00004 0.00001 0.00001 -0.00001 0.00001 0.00010 -0.00004 -0.00006 0.00003 0.00001 -0.00003 0.00006 -0.00003 -0.00004 0.00006 -0.00004 -0.00002 0.00001 -0.00003 0.00002 -0.00004 -0.00003 -0.00004 0.00002 0.00003 0.00006 -0.00009 -0.00006 -0.00004 0.00005 0.00008 0.00005 0.00064 0.00022 0.00062 0.00020 0.00055 0.00013 -0.00025 0.00048 -0.00023 0.00049 -0.00020 0.00052 -0.00092 -0.00099 -0.00101 0.00074 0.00065 -0.00038 0.00015 0.00009 0.00002 0.00003 -0.00000 -0.00005 -0.00004 -0.00006 -0.00011 -0.00013 -0.00003 -0.00001 -0.00001 0.00009 -0.00006 0.00051 -0.00010 0.00068 0.00007 -0.00104 -0.00105 -0.00108 -0.00122 -0.00123 -0.00126 0.00006 -0.00004 -0.00024 -0.00050 0.00024 -0.00001 -0.00006 0.00004 0.00047 0.00072 -0.00031 -0.00006 -0.00093 -0.00096 -0.00013 -0.00016 -0.00000 0.00003 -0.00005 -0.00002 0.00004 -0.00000 -0.00007 -0.00005 -0.00072 -0.00056 -0.00008 0.00007 0.00119 0.00110 0.00099 0.00091 -0.00013 -0.00002 0.00003 0.00014 0.00050 0.00057 0.00046 0.00046 0.00053 0.00042 0.00057 0.00064 0.00053 -0.00015 -0.00017 -0.00013 -0.00006 -0.00008 -0.00004 -0.00015 -0.00017 -0.00013 -0.00000 0.00002 -0.00003 -0.00001 0.00008 0.00006 0.00007 0.00004 -0.00001 -0.00006 -0.00004 -0.00020 0.00008 0.00011 -0.00001 -0.00001 0.00017 -0.00001 -0.00002 0.00013 -0.00008 0.00018 0.00006 -0.00005 0.00004 -0.00004 -0.00005 0.00010 -0.00000 0.00008 -0.00005 -0.00000 -0.00001 -0.00005 -0.00000 -0.00002 0.00009 0.00002 0.00002 -0.00005 -0.00007 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00001 -0.00000 -0.00003 0.00002 0.00001 0.00003 0.00000 -0.00000 -0.00002 -0.00002 -0.00003 -0.00001 -0.00005 -0.00000 -0.00001 0.00006 -0.00002 -0.00007 0.00006 -0.00013 0.00003 0.00002 -0.00001 -0.00001 -0.00014 0.00015 0.00002 0.00012 0.00017 -0.00009 0.00007 -0.00002 -0.00007 0.00001 0.00005 0.00002 -0.00017 0.00013 0.00001 -0.00001 -0.00002 0.00002 -0.00012 -0.00003 0.00001 0.00013 -0.00003 0.00002 -0.00002 -0.00000 0.00002 -0.00013 0.00000 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0.00119 0.00110 0.00099 0.00091 -0.00013 -0.00002 0.00003 0.00014 0.00050 0.00057 0.00046 0.00046 0.00053 0.00042 0.00057 0.00064 0.00053 -0.00015 -0.00017 -0.00013 -0.00006 -0.00008 -0.00004 -0.00015 -0.00017 -0.00013 -0.00000 0.00002 -0.00003 -0.00001 0.00008 0.00006 0.00007 0.00004 3.26534 2.75957 2.75093 3.15970 3.36362 2.76857 2.53763 2.66016 2.71783 2.31008 2.52911 2.73063 2.52380 2.73609 2.53681 2.56630 2.76874 2.50749 2.61880 1.96075 2.42665 2.60787 2.63665 1.91581 2.51420 2.52760 2.51343 2.53010 2.63066 2.77587 2.65364 2.85996 2.85436 2.06564 2.07093 2.05940 2.06409 2.06578 2.06566 2.05450 2.05542 2.05771 2.63484 2.62600 2.04079 2.05704 2.06228 2.06226 2.06236 2.05691 2.05895 2.09896 1.81310 1.88780 1.92174 1.88225 1.84427 2.02464 1.98527 2.07109 2.06822 1.93436 2.07938 2.26935 1.84583 2.13243 2.02882 2.01727 2.03654 2.28088 1.98535 2.01007 2.01563 2.03481 2.18515 2.20868 1.88774 2.24209 1.79456 2.24579 1.87472 1.87162 1.85716 1.99273 1.91310 1.94758 2.24954 1.99171 2.04190 1.91727 1.90769 1.84518 1.93009 1.94195 1.91966 2.10197 2.21873 1.96222 1.92366 1.91403 1.93271 1.89229 1.90024 1.90027 1.85971 1.90904 1.92087 1.92734 1.92487 1.92110 2.14858 2.12317 2.01143 2.00361 2.06546 2.21407 2.08249 2.04895 2.15174 2.08040 2.06933 2.13344 2.01638 2.13298 2.13382 1.82998 1.93198 1.93184 1.92415 1.92417 1.92014 1.93065 1.82879 1.92731 1.92008 1.93196 1.92262 2.83602 0.19151 -1.17758 2.46110 0.85062 -1.79389 2.40900 -0.66412 0.11365 -2.95947 -1.94123 1.26884 -0.57528 -2.72447 1.47246 0.09318 -3.05785 0.44978 -0.95184 1.16880 -3.04879 0.00189 3.14081 3.14108 1.06637 -1.06744 0.00208 3.13721 -1.05327 -3.12181 1.09153 -0.00330 3.12520 -3.07418 0.00953 0.08234 -3.11713 -0.12333 -2.20686 1.96368 3.00229 0.91876 -1.19389 -3.12289 -0.00426 0.27723 -2.86564 2.92478 -0.21809 0.00005 -3.13188 -2.99068 0.15217 0.01695 -3.12339 3.01804 -0.11366 0.01193 -3.11976 -3.11541 0.01530 -3.13773 0.00671 3.10252 -0.02784 -3.12967 0.01863 -0.10927 3.07155 3.09119 -0.01117 2.17006 -0.97978 -1.02054 2.11281 3.12645 0.00969 0.02420 -3.09256 0.98859 -1.11858 3.02575 3.06139 0.95422 -1.18464 -1.02229 -3.12946 1.01486 -1.00649 -3.08845 1.09724 -3.08104 1.12018 -0.97731 1.02081 -1.06116 3.12454 3.13077 -0.00658 -0.01361 3.13222 -3.13471 0.00265 0.00021 3.13757 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000010 0.002783 0.000582 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.963183e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 837 A 806 A 806 1291 837 123 123 3836.8728036782 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0649395564 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.579648 0.000000 3.416844 4.341383 0.000000 5.247682 4.579364 2.767500 0.000000 5.909005 1.460334 3.830971 4.142948 0.000000 6.466693 1.455750 5.650043 6.027604 2.528728 0.000000 6.017706 2.988263 6.019203 5.567271 4.332729 3.147606 0.000000 9.756809 7.950300 8.495088 5.891174 8.189209 8.886586 6.846711 0.000000 8.453811 5.439496 5.822096 3.459196 4.878467 6.571915 6.316921 4.675423 0.000000 3.784970 2.792803 4.488713 5.667342 3.815113 3.025059 3.308488 9.279471 7.646510 0.000000 2.658844 3.939440 4.312810 5.831639 4.755617 4.349226 4.232017 9.718656 8.300902 1.342387 0.000000 6.151852 1.672147 4.857455 4.106921 2.469922 2.566920 2.294599 6.360329 4.396079 3.768688 4.791650 0.000000 4.312730 3.462680 2.370141 1.407701 3.356218 4.888184 4.364699 6.255007 4.145755 4.282637 4.498319 3.141299 0.000000 6.831852 3.894555 6.103565 4.614013 4.734948 4.561955 2.273582 4.605739 4.646415 5.047256 5.790092 2.335903 3.871666 0.000000 8.110081 5.822804 7.042453 4.781006 6.285547 6.675274 4.545329 2.309380 4.066289 7.106602 7.663584 4.201881 4.677174 2.296534 0.000000 7.346198 4.106114 5.501682 3.367853 4.187489 5.139297 4.145652 4.045864 2.306705 6.051194 6.779226 2.632137 3.285918 2.340481 2.379518 0.000000 3.882789 1.779912 3.536817 4.453221 2.630753 2.622160 3.091812 8.358988 6.344704 1.358051 2.223266 2.751628 3.101929 4.326527 6.247886 4.909103 0.000000 2.808313 2.838366 2.360714 3.641326 3.181249 3.943620 3.977480 8.200278 6.211662 2.227198 2.270314 3.483577 2.349228 4.732122 6.293617 5.018202 1.392042 0.000000 4.639566 5.275593 1.465005 2.416096 4.500169 6.658362 6.992748 8.277555 5.325072 5.872832 5.757578 5.546386 2.811512 6.648847 7.161879 5.565086 4.802444 3.705958 0.000000 3.373065 3.379951 1.342866 2.292159 3.204613 4.743890 4.721186 7.524994 5.206159 3.660593 3.691771 3.663943 1.284129 4.791723 5.884507 4.441977 2.576671 1.468918 2.382233 0.000000 5.016562 5.564501 2.400903 1.438124 4.986126 7.014604 6.737542 6.961683 4.563406 6.274151 6.183650 5.378609 2.383329 5.970266 6.080370 4.795429 5.159723 4.071086 1.513451 2.626901 0.000000 1.727950 3.932294 3.111696 4.750051 4.445421 4.745711 4.540759 9.113587 7.541794 2.128420 1.326925 4.640323 3.519051 5.613133 7.216036 6.242176 2.185695 1.404238 4.533533 2.589879 4.943587 0.000000 4.886112 6.596028 2.395693 3.783010 5.808887 7.918424 8.317143 9.500143 6.676956 6.830495 6.485447 7.000152 4.204297 8.072165 8.525978 7.043239 5.928744 4.728089 1.510499 3.602430 2.538505 5.228755 0.000000 5.067081 3.344534 5.906097 6.956703 4.548941 2.887987 3.412678 10.020817 8.547051 1.465134 2.421678 4.316000 5.569424 5.529932 7.755982 6.812306 2.559237 3.667528 7.270267 5.062093 7.669410 3.517782 8.248454 0.000000 6.180859 2.680371 5.552607 4.669912 3.765265 3.238674 1.222446 5.930114 5.102379 3.834966 4.750550 1.385836 3.627730 1.379984 3.633406 2.931609 3.164749 3.865666 6.325150 4.238295 5.954915 4.745245 7.736552 4.235344 0.000000 7.354339 4.518490 6.102446 4.061169 4.975983 5.401197 3.601467 3.491135 3.497530 6.022753 6.697387 2.892601 3.751619 1.395281 1.330461 1.330052 5.083200 5.246991 6.336851 4.903384 5.460195 6.282469 7.774944 6.678890 2.522227 0.000000 8.818415 6.648419 7.390285 4.829800 6.858359 7.609444 5.773463 1.338361 3.580898 8.122854 8.638640 5.069530 5.106450 3.510811 1.337573 2.707629 7.142184 7.043099 7.241434 6.381644 6.031819 8.043983 8.552084 8.876004 4.762849 2.256234 0.000000 8.122493 5.233386 5.951811 3.449937 5.033782 6.326862 5.473723 3.573671 1.335580 7.227828 7.870885 3.892520 3.884933 3.549167 2.730714 1.338884 6.019778 5.941323 5.679243 5.093714 4.741833 7.188948 7.083644 8.075346 4.265315 2.270581 2.354799 0.000000 8.869880 6.463429 6.929585 4.251092 6.376060 7.527247 6.235858 2.335096 2.343004 8.241394 8.792204 5.013424 4.807661 4.070171 2.404225 2.389254 7.106313 6.943120 6.572447 6.076671 5.412489 8.086425 7.881062 9.086805 5.090676 2.675506 1.394294 1.389603 0.000000 10.030208 8.490391 9.234273 6.802482 8.945549 9.311179 6.887609 1.444920 5.958093 9.515429 9.905635 6.878606 6.956273 4.795241 2.688238 4.915257 8.762666 8.661969 9.181044 8.174524 7.869318 9.419475 10.386548 10.149004 6.170796 4.018315 2.394616 4.748969 3.663871 0.000000 8.015163 4.533234 5.174387 3.394778 3.715040 5.639455 6.045410 5.952574 1.447782 6.935422 7.673989 3.856316 3.848534 4.836911 4.922069 2.681512 5.600293 5.578384 4.791712 4.653169 4.442062 6.970250 6.178278 7.805144 4.892051 4.011481 4.745907 2.392739 3.668071 7.138222 0.000000 5.459361 5.062533 2.060511 2.655288 4.037402 6.408763 7.117492 8.399370 4.889091 6.109045 6.202397 5.393859 3.121495 6.736396 7.272622 5.406827 4.936908 4.078296 1.093086 2.809305 2.143839 5.090879 2.165956 7.416926 6.364923 6.358698 7.297368 5.457976 6.478056 9.404888 4.149295 0.000000 4.519345 6.050466 2.686599 2.076328 5.682894 7.476371 6.853079 7.045312 5.352841 6.324715 6.033997 5.828989 2.700150 6.145266 6.214434 5.297786 5.364657 4.143215 2.158197 2.860175 1.095896 4.751922 2.766141 7.753173 6.187896 5.729542 6.230239 5.318098 5.815146 7.805367 5.375531 3.059193 0.000000 6.062553 6.370821 3.363715 2.026171 5.663745 7.822714 7.576770 6.915776 4.388024 7.310478 7.265837 6.075742 3.277804 6.573413 6.361086 5.097590 6.148321 5.123864 2.161940 3.662988 1.089798 6.031362 2.874512 8.682892 6.695953 5.860471 6.080348 4.751074 5.293708 7.947373 4.425045 2.482876 1.790312 0.000000 4.962951 6.654455 2.620306 4.559203 5.804789 7.872586 8.624373 10.396789 7.328886 6.783289 6.430451 7.304023 4.774787 8.617283 9.282635 7.659490 5.970236 4.856624 2.148248 3.952390 3.474265 5.266769 1.092271 8.145090 8.123748 8.428839 9.384654 7.793653 8.699933 11.277740 6.645487 2.497907 3.755128 3.862995 0.000000 5.932345 7.368516 3.352866 4.145471 6.470611 8.719048 9.115038 9.622054 6.698692 7.835116 7.544348 7.659000 4.857656 8.659222 8.877119 7.393038 6.861363 5.699082 2.141955 4.463348 2.822831 6.281086 1.093161 9.246164 8.436035 8.203294 8.740274 7.237098 7.953267 10.599460 6.290052 2.504478 3.148189 2.728038 1.772746 0.000000 4.359757 7.002485 2.671144 4.076694 6.408787 8.320039 8.406825 9.575961 7.249179 6.863572 6.328154 7.349025 4.392770 8.204969 8.631253 7.400526 6.096894 4.779539 2.155367 3.769905 2.776444 5.034130 1.093097 8.312531 7.915587 7.972619 8.705439 7.491438 8.175766 10.351664 6.885401 3.073190 2.553619 3.222844 1.777762 1.778536 0.000000 5.032707 4.389251 6.469557 7.668727 5.564767 3.968447 4.091774 10.675848 9.475499 2.058253 2.436003 5.279116 6.267214 6.246640 8.434709 7.684728 3.365664 4.236801 7.887781 5.691647 8.286217 3.724826 8.748772 1.087196 5.036600 7.445110 9.592033 8.947643 9.890831 10.699668 8.788090 8.141914 8.248452 9.335432 8.625891 9.786345 8.698244 0.000000 5.715012 3.239843 6.363129 6.987224 4.620275 2.634645 2.610986 9.414209 8.230674 2.094570 3.162948 3.864077 5.614146 4.840516 7.117189 6.338161 2.850874 4.068438 7.644805 5.350468 7.870072 4.127673 8.751779 1.087697 3.570159 6.079925 8.297008 7.650086 8.602730 9.473725 7.586614 7.755927 7.976631 8.843539 8.751037 9.703951 8.836328 1.786216 0.000000 5.662554 3.387195 6.161240 7.375387 4.411721 2.650921 4.127979 10.684113 8.801482 2.103941 3.090861 4.638672 6.040675 6.177097 8.414972 7.232747 2.948940 4.124879 7.497392 5.452064 8.057982 4.101931 8.448943 1.088883 4.819075 7.255928 9.483770 8.466388 9.575594 10.903738 7.909915 7.515098 8.254598 9.039467 8.228114 9.429856 8.621201 1.785671 1.783722 0.000000 6.420062 2.325141 4.648451 3.421958 2.538012 3.411121 3.170717 5.751813 3.364883 4.544481 5.440310 1.037527 2.761313 2.453911 3.779202 1.791356 3.365806 3.772470 5.073944 3.532409 4.769036 5.057569 6.573764 5.255595 2.058861 2.459513 4.422627 2.943504 4.157522 6.454604 2.879346 4.846819 5.327194 5.336491 6.969490 7.115310 6.989226 6.208961 4.874085 5.553293 0.000000 7.111261 4.677275 6.800140 5.356036 5.644789 5.203385 2.432539 4.607456 5.502923 5.413478 6.060717 3.228007 4.594067 1.013805 2.402059 3.225053 4.901562 5.295107 7.398651 5.472757 6.651995 5.983166 8.769591 5.783880 2.014783 2.043955 3.734185 4.312375 4.579997 4.484168 5.808850 7.581617 6.690831 7.272221 9.341858 9.380442 8.801982 6.367721 5.021129 6.537609 3.456640 0.000000 9.623990 7.381652 7.511809 4.770867 7.153431 8.476873 7.308007 2.600383 2.617547 9.206414 9.718389 5.998624 5.551124 5.149939 3.382349 3.371722 8.032627 7.785140 6.962979 6.795674 5.755921 8.938420 8.175131 10.097791 6.154076 3.755423 2.171555 2.167756 1.079937 4.042047 4.060616 6.830718 6.184095 5.433071 9.034599 8.104102 8.497161 10.908897 9.645257 10.561234 5.089360 5.639160 0.000000 10.915294 9.556147 10.116246 7.623972 9.966646 10.392987 7.967676 2.019667 6.695070 10.568574 10.916083 7.946809 7.887291 5.883514 3.746734 5.889353 9.812925 9.657411 9.974655 9.110777 8.603522 10.394009 11.118957 11.219658 7.258718 5.071345 3.248834 5.571908 4.354053 1.088542 7.960115 10.213154 8.504946 8.589183 12.051650 11.262082 11.057933 11.751005 10.548667 11.984777 7.486294 5.557723 4.498098 0.000000 10.352928 8.356844 9.612627 7.268127 8.915084 9.027836 6.573055 2.096032 6.201476 9.446824 9.947481 6.709116 7.271847 4.553398 2.684469 4.945377 8.751505 8.822755 9.667826 8.471240 8.445557 9.592301 10.949926 9.933603 5.921233 3.944861 2.715908 4.953493 4.021604 1.091322 7.287327 9.831196 8.442497 8.593850 11.783848 11.221701 10.959297 10.496520 9.169402 10.665728 6.384331 4.155589 4.521269 1.788307 0.000000 9.246957 8.224685 8.746403 6.470601 8.758927 9.078964 6.482674 2.095930 6.207586 8.954271 9.229476 6.683372 6.523498 4.541313 2.683678 4.955141 8.283923 8.104273 8.782307 7.680607 7.469725 8.739777 9.933945 9.629274 5.871323 3.946745 2.716165 4.958342 4.021292 1.091312 7.297466 9.119893 7.275364 7.646211 10.827207 10.213052 9.801555 10.100518 9.002531 10.450518 6.340577 4.126557 4.518123 1.788304 1.788047 0.000000 8.370233 4.159296 5.726093 4.168909 3.465878 5.054132 5.656985 6.182470 2.097674 6.777626 7.675173 3.449715 4.314632 4.585922 4.939504 2.664562 5.501209 5.749139 5.565924 5.069658 5.320576 7.144819 6.992160 7.465412 4.533830 3.924827 4.935874 2.707955 4.014981 7.274972 1.091369 4.908742 6.212352 5.425253 7.368960 7.196913 7.695626 8.493405 7.154945 7.505167 2.590644 5.569827 4.529606 8.145740 7.260092 7.486767 0.000000 8.654473 5.328871 5.572310 3.976651 4.300854 6.399385 7.083042 6.696311 2.021184 7.740023 8.445842 4.851360 4.615860 5.925100 5.900725 3.740002 6.393530 6.303611 4.976607 5.287748 4.760336 7.689233 6.222300 8.631105 5.950638 5.066341 5.576181 3.246292 4.363837 7.964808 1.088474 4.179520 5.779935 4.553478 6.638256 6.179158 7.038862 9.623233 8.481760 8.651351 3.912822 6.894484 4.525167 8.715903 8.160274 8.174516 1.785728 0.000000 6.957428 3.885551 4.090176 2.518296 3.022094 5.146966 5.571579 6.201533 2.093911 6.078609 6.724709 3.408190 2.875090 4.596687 4.961683 2.693180 4.724347 4.569611 3.797616 3.586710 3.554216 5.954068 5.233307 7.064499 4.487074 3.947025 4.953984 2.719028 4.023375 7.298876 1.089576 3.216674 4.489271 3.722267 5.686626 5.462405 5.912019 8.009648 6.952793 7.200881 2.484869 5.574019 4.530225 8.168918 7.502693 7.295143 1.794008 1.785843 0.000000 C15H18ClN7O7S 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 0 457.7211999999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;10;11;12;13;14;15;16;3;4;5;6;7;8;9;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9444,1.0779,-2.5199;1.317,-1.5868,1.6187;2.2757,2.3877,.1587;-.4865,2.3032,.0107;1.2991,-.4519,2.5376;1.7462,-2.8987,2.0814;.1538,-3.1913,-.6179;-5.7281,.1661,-1.6217;-3.1542,1.4804,2.0535;3.2188,-1.9663,-.391;3.8734,-1.3166,-1.3664;-.2521,-1.6642,1.046;.2898,1.1541,-.2313;-1.8215,-2.0658,-.6369;-3.7788,-.9705,-1.1305;-2.486,-.3034,.7525;2.3199,-1.1484,.2151;2.3808,.0972,-.4033;1.5011,3.5729,.5347;1.5636,1.289,-.1399;.207,3.5359,-.2492;3.3786,-.0854,-1.3743;2.3629,4.7801,.249;3.5279,-3.3764,-.1407;-.5846,-2.3643,-.1028;-2.7354,-1.0633,-.3102;-4.6476,.0065,-.8483;-3.3615,.6771,1.0068;-4.4889,.8861,.2218;-5.9192,-.7299,-2.7391;-1.9819,1.2579,2.8735;1.2864,3.4756,1.6021;.4049,3.6207,-1.3237;-.4702,4.3284,.0686;3.3036,4.7111,.7997;1.8423,5.6873,.5668;2.583,4.8544,-.8191;4.2027,-3.691,-.9329;2.6093,-3.9581,-.1711;4.0081,-3.4867,.8304;-.8627,-.8561,1.2707;-2.0485,-2.6025,-1.4665;-5.1973,1.6746,.4288;-6.8484,-.4035,-3.2028;-6.0108,-1.7614,-2.395;-5.0933,-.6444,-3.4474;-2.0036,.2588,3.312;-2.0446,2.0103,3.6576;-1.0748,1.4014,2.2872; 0.1754730 0.0996186 0.0843267 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. One-electron integral symmetry used in STVInt NBasis= 806 RedAO= T EigKep= 1.23D-06 NBF= 806 NBsUse= 804 1.00D-06 EigRej= 7.01D-07 NBFU= 804 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 813 813 813 813 813 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2351.08780297175 -2351.08780297 1 2.343843425248e+03 -1.320437034944e+04 4.672624527587e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414160854 LenY= 1413459448 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. Using compressed storage, NAtomX= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 15191 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 8.38D-14 1.00D-09 XBig12= 2.87D+02 5.30D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 8.38D-14 1.00D-09 XBig12= 7.64D+01 1.68D+00. 147 vectors produced by pass 2 Test12= 8.38D-14 1.00D-09 XBig12= 6.25D-01 5.57D-02. 147 vectors produced by pass 3 Test12= 8.38D-14 1.00D-09 XBig12= 3.50D-03 4.98D-03. 147 vectors produced by pass 4 Test12= 8.38D-14 1.00D-09 XBig12= 1.10D-05 2.93D-04. 133 vectors produced by pass 5 Test12= 8.38D-14 1.00D-09 XBig12= 2.50D-08 1.27D-05. 71 vectors produced by pass 6 Test12= 8.38D-14 1.00D-09 XBig12= 4.14D-11 5.71D-07. 5 vectors produced by pass 7 Test12= 8.38D-14 1.00D-09 XBig12= 6.47D-14 3.05D-08. 1 vectors produced by pass 8 Test12= 8.38D-14 1.00D-09 XBig12= 9.07D-17 1.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 945 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 384.29 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 412.550 -47.479 395.970 7.717 18.562 344.341 444.240 -54.099 440.439 3.225 23.934 393.925 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT227580.600S 2024-09-10T03:19:49.000 -101.57709 -89.11019 -19.18265 -19.17931 -19.17675 -19.17578 -19.15174 -19.15105 -19.12460 -14.43575 -14.37626 -14.37368 -14.37064 -14.36802 -14.33042 -14.32568 -10.34372 -10.30936 -10.29479 -10.29290 -10.29283 -10.27776 -10.26842 -10.24421 -10.22931 -10.22576 -10.22048 -10.21941 -10.21154 -10.18272 -10.16726 -9.49159 -8.17008 -7.25651 -7.24622 -7.24591 -6.13305 -6.13234 -6.13165 -1.16169 -1.12619 -1.10302 -1.09873 -1.09697 -1.09185 -1.07500 -1.04765 -1.02490 -0.96194 -0.93681 -0.91551 -0.90719 -0.89796 -0.84673 -0.83634 -0.80828 -0.79171 -0.74938 -0.74343 -0.72817 -0.70685 -0.70567 -0.69481 -0.67224 -0.66012 -0.63460 -0.62747 -0.59974 -0.58784 -0.57654 -0.57012 -0.56496 -0.55962 -0.54424 -0.53301 -0.52320 -0.51969 -0.50710 -0.50361 -0.50213 -0.49503 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0.61463 0.62067 0.63351 0.63996 0.64891 0.64986 0.65338 0.65670 0.66322 0.66577 0.66858 0.67395 0.67797 0.68699 0.69399 0.69586 0.70267 0.70944 0.71265 0.72148 0.72520 0.73538 0.73695 0.73973 0.74361 0.74745 0.75173 0.75481 0.75960 0.76466 0.76889 0.76917 0.77623 0.77884 0.78260 0.79406 0.79997 0.80301 0.81608 0.82138 0.82883 0.83790 0.84092 0.84920 0.85221 0.86165 0.86525 0.86982 0.88204 0.88363 0.88667 0.89120 0.90629 0.90744 0.91316 0.91633 0.92004 0.92328 0.92780 0.93211 0.93745 0.93946 0.94365 0.95090 0.95509 0.96351 0.97126 0.97430 0.98566 0.98831 0.99349 0.99601 1.00244 1.00630 1.01495 1.01627 1.02319 1.02797 1.03892 1.04306 1.05030 1.05638 1.05907 1.06654 1.07031 1.07547 1.07845 1.08812 1.09430 1.10443 1.10975 1.12023 1.12463 1.14019 1.14730 1.15282 1.15951 1.16305 1.16873 1.17580 1.18154 1.18539 1.18930 1.19622 1.20210 1.21115 1.21862 1.22374 1.23224 1.23591 1.24224 1.24860 1.25475 1.26062 1.26661 1.27483 1.27736 1.28015 1.29036 1.29757 1.30560 1.30991 1.31308 1.32723 1.33145 1.33671 1.34691 1.35290 1.35810 1.36583 1.37121 1.37412 1.37973 1.39307 1.40023 1.41860 1.42600 1.44014 1.44286 1.44916 1.45001 1.45664 1.46644 1.47408 1.47980 1.48995 1.50192 1.51023 1.51840 1.52383 1.52619 1.53506 1.54621 1.54934 1.56402 1.57038 1.57523 1.57912 1.58640 1.59321 1.59423 1.60231 1.60353 1.60966 1.61609 1.62095 1.63377 1.63920 1.64991 1.65372 1.66117 1.66652 1.67557 1.67761 1.68656 1.68943 1.70112 1.70591 1.70961 1.71178 1.71232 1.71950 1.72759 1.73441 1.73962 1.74838 1.76003 1.76579 1.77718 1.78734 1.78999 1.79677 1.80795 1.81773 1.82018 1.82971 1.83796 1.84672 1.86286 1.86682 1.87898 1.88311 1.90164 1.90612 1.91296 1.91643 1.93050 1.93801 1.94689 1.95414 1.96478 1.97131 1.98786 1.99113 1.99513 1.99795 2.02417 2.02824 2.03271 2.04391 2.05049 2.05377 2.06328 2.07797 2.08289 2.08979 2.10717 2.10894 2.11700 2.12617 2.13470 2.14791 2.15049 2.15854 2.16185 2.17106 2.17737 2.19581 2.20015 2.21037 2.22514 2.23371 2.24042 2.24908 2.25328 2.26551 2.30293 2.31635 2.32427 2.33099 2.33944 2.34561 2.36238 2.36692 2.37498 2.39849 2.41080 2.42269 2.43615 2.44761 2.45523 2.46706 2.48166 2.48377 2.49119 2.49833 2.51084 2.51782 2.52962 2.53155 2.53755 2.54158 2.54244 2.55042 2.55217 2.56423 2.56883 2.57712 2.58607 2.59469 2.60349 2.61837 2.63793 2.65155 2.65521 2.66056 2.66470 2.67381 2.67757 2.68436 2.68952 2.69146 2.71075 2.73545 2.75154 2.75692 2.76082 2.76400 2.77425 2.78504 2.78928 2.79309 2.80599 2.80961 2.81938 2.82507 2.83596 2.84281 2.84697 2.85468 2.86180 2.86484 2.87554 2.88037 2.88547 2.89551 2.90096 2.90697 2.91552 2.93105 2.93927 2.94284 2.95439 2.95832 2.97355 2.98079 2.98714 2.99170 3.00038 3.00516 3.03258 3.04531 3.04950 3.05538 3.05945 3.06961 3.07772 3.09232 3.10780 3.11900 3.12656 3.12817 3.13832 3.14844 3.16678 3.17718 3.20684 3.21737 3.22519 3.24157 3.24418 3.27518 3.28531 3.30335 3.33533 3.34841 3.35042 3.37004 3.38761 3.40719 3.40762 3.42063 3.44445 3.46870 3.47474 3.51922 3.54953 3.55776 3.56250 3.58239 3.60010 3.61142 3.69999 3.70953 3.72820 3.73812 3.78041 3.79236 3.79962 3.80161 3.81665 3.82288 3.85366 3.86032 3.86965 3.89524 3.90926 3.93034 3.95372 3.96211 3.97681 3.98477 3.98899 4.00545 4.01318 4.02803 4.05414 4.06047 4.07573 4.08344 4.16473 4.18822 4.19066 4.28064 4.29533 4.32192 4.38597 4.40134 4.43669 4.55414 4.61011 4.68605 4.71544 4.74631 4.96258 4.96428 5.00229 5.04012 5.05296 5.07926 5.09426 5.10380 5.11521 5.12093 5.15785 5.17771 5.21982 5.27457 5.32255 5.33298 5.36601 5.37199 5.40143 5.42378 5.49382 5.67805 5.77037 5.82365 5.83485 5.84557 8.22793 9.80336 17.37668 17.44481 17.57967 23.62251 23.73283 23.81230 23.84846 23.88525 23.88626 23.90055 23.90974 23.91816 23.93745 23.94457 23.94949 23.96755 24.07803 24.10212 25.86065 26.16558 26.68561 35.48644 35.53640 35.54785 35.58784 35.60366 35.69334 35.73485 49.88391 49.92678 49.92861 49.94160 49.94918 49.97850 50.02252 189.34535 215.80051 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 Cl S O O O O O O O N N N N N N N 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 0.566622 0.496634 0.041707 0.250728 -0.251200 -0.093307 -0.316820 -0.214663 -0.209133 0.264126 0.076424 -0.391789 -0.370513 -0.419619 -0.189185 -0.138660 -0.714987 1.050991 0.134334 -0.707603 -0.241656 -1.442244 -0.632652 -0.257313 0.365456 -0.164227 0.408485 0.347019 -0.604225 -0.257351 -0.263804 0.210303 0.198851 0.210761 0.177276 0.174312 0.177152 0.200025 0.210350 0.205571 0.440225 0.398765 0.171765 0.184418 0.179265 0.179363 0.183800 0.183788 0.192435 -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 31 Cl S O O O O O O O N N N N N N N C C C C C C C C C C C C C C C 0.566622 0.496634 0.041707 0.250728 -0.251200 -0.093307 -0.316820 -0.214663 -0.209133 0.264126 0.076424 0.048435 -0.370513 -0.020854 -0.189185 -0.138660 -0.714987 1.050991 0.344637 -0.707603 0.167957 -1.442244 -0.103912 0.358633 0.365456 -0.164227 0.408485 0.347019 -0.432460 0.285696 0.296219 0.00000 -1.67800529e+00 2.31916176e+00 -6.38272038e-01 4.12549919e+02 -4.74786864e+01 3.95969899e+02 7.71655416e+00 1.85616281e+01 3.44340739e+02 -7.2612 -0.0008 -0.0006 0.0019 2.1284 7.7981 13.6975 20.3397 30.9608 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.8243 20.2340 30.9524 38.3259 50.7233 60.1804 68.2863 78.4202 92.5636 101.9888 106.2779 116.6455 138.0720 150.5830 156.1840 158.9284 170.5586 180.4879 187.8947 200.4624 209.0702 209.4955 227.4201 229.6472 233.4241 237.9405 256.6012 262.3572 264.6638 292.4863 297.6092 329.9723 334.2914 355.2798 361.7373 373.0872 400.7384 430.7653 433.6644 471.3647 491.7562 495.6854 509.0669 519.0072 564.8023 584.3984 586.8624 596.9500 620.5143 630.1182 649.2236 690.9212 692.8588 701.1315 705.3050 719.9832 732.0555 752.2819 773.2027 778.7986 789.1098 830.6401 840.0024 880.7897 893.2339 913.1723 924.7427 926.3409 980.9054 991.3682 1011.5460 1017.3346 1022.1730 1051.6127 1074.6566 1077.2703 1092.1651 1117.3755 1118.6021 1145.0695 1146.7665 1150.6550 1168.7575 1170.2894 1175.8078 1183.7894 1211.9242 1219.3776 1255.2151 1266.1267 1286.9255 1290.3333 1318.7981 1328.6398 1341.3293 1361.6093 1373.4548 1374.3176 1384.5913 1410.9611 1417.6090 1420.0770 1431.1273 1438.4490 1467.9466 1472.3623 1472.6521 1474.9227 1476.6415 1478.0274 1479.9187 1482.2283 1483.8158 1485.6593 1493.3785 1494.9093 1511.7573 1525.9022 1576.4028 1589.5784 1627.6959 1658.1030 1710.0336 3032.2321 3036.9153 3047.8011 3053.6299 3068.2390 3077.6528 3109.6885 3112.7391 3127.0820 3132.4098 3140.1127 3147.1864 3154.6424 3160.5882 3161.3952 3179.9884 3233.0443 3586.4431 7.0203 5.7803 5.6583 7.4076 7.9219 5.4088 5.8043 5.0676 3.8386 7.3917 6.6625 6.3084 3.1575 5.4875 6.1125 1.5353 3.7941 1.4002 2.2213 3.1283 2.1923 2.6121 2.2043 2.3238 2.5962 9.3343 4.4742 5.5133 2.9538 6.8325 4.0295 4.8162 4.7948 6.6270 9.4712 5.5286 9.0511 9.5889 7.7502 4.0347 10.6478 8.8117 3.3751 7.0177 7.2478 6.0211 3.8686 1.3578 6.3306 5.9778 9.9395 3.5139 5.7658 4.9179 6.2906 1.6070 7.8679 10.1727 6.7951 5.2122 3.0772 2.4390 5.1898 4.3024 4.8556 2.7439 2.1410 5.1826 2.4268 7.4586 8.8444 5.2716 7.2308 4.4722 4.7086 2.3030 3.6428 2.8135 3.0782 2.4550 1.8297 2.1616 1.2641 1.2657 1.9843 1.9160 1.8586 1.6299 2.9653 2.7025 11.2256 1.5867 3.9918 8.8693 1.3187 3.4905 2.1949 2.2558 2.5239 1.3068 1.8164 3.0565 3.8805 2.3321 1.2683 1.0779 1.1771 1.2646 1.4170 1.0472 1.0864 1.0513 1.1904 1.0541 1.1533 1.2284 2.1286 2.1368 11.0861 9.4259 6.1221 12.1044 6.8342 1.0627 1.0395 1.0295 1.0303 1.0856 1.0313 1.1025 1.1033 1.1087 1.1012 1.1062 1.0835 1.1067 1.1060 1.1066 1.1071 1.0948 1.0777 0.0007 0.0014 0.0032 0.0064 0.0120 0.0115 0.0159 0.0184 0.0194 0.0453 0.0443 0.0506 0.0355 0.0733 0.0879 0.0228 0.0650 0.0269 0.0462 0.0741 0.0565 0.0675 0.0672 0.0722 0.0833 0.3114 0.1736 0.2236 0.1219 0.3444 0.2103 0.3090 0.3157 0.4928 0.7302 0.4534 0.8564 1.0483 0.8588 0.5282 1.5171 1.2756 0.5153 1.1138 1.3622 1.2116 0.7850 0.2851 1.4362 1.3984 2.4683 0.9883 1.6308 1.4244 1.8437 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Gaussian 16 10-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C15H18ClN7O7S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457.7211999999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;10;11;12;13;14;15;16;3;4;5;6;7;8;9;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.08,2.048,1.3504;-1.157,-1.7074,-1.5626;-1.7225,2.5684,-1.0674;.9039,2.178,-.2872;-.7719,-.7951,-2.6359;-1.6947,-3.0234,-1.876;-.7384,-2.9515,1.122;5.2965,-.2064,2.8313;3.752,.6348,-1.5007;-3.4551,-1.4324,.0003;-4.1747,-.522,.6751;.2333,-1.8579,-.6458;-.0823,1.2066,-.0316;1.351,-2.0965,1.3914;3.324,-1.1718,2.117;2.5567,-.7501,-.0956;-2.3325,-.872,-.5194;-2.3101,.4716,-.1559;-.7055,3.5478,-1.4582;-1.2731,1.4751,-.4302;.3838,3.5134,-.4081;-3.4967,.6148,.5813;-1.3974,4.8842,-1.5879;-3.935,-2.8152,-.0654;.2125,-2.3439,.6518;2.4629,-1.3015,1.1111;4.3794,-.387,1.8735;3.6137,.043,-.3114;4.5819,.2682,.6595;5.1132,-.8718,4.1008;2.7452,.3949,-2.513;-.3025,3.2089,-2.4161;-.0064,3.8394,.5627;1.2309,4.1352,-.697;-2.2088,4.82,-2.3163;-.6829,5.6366,-1.932;-1.8096,5.2015,-.6265;-4.7955,-2.8762,.5962;-3.1484,-3.4865,.2719;-4.2247,-3.0618,-1.0856;1.0002,-1.1937,-.8633;1.3182,-2.4761,2.3309;5.4365,.9049,.4845;5.9727,-.574,4.6986;5.1012,-1.9552,3.9701;4.1887,-.5429,4.5785;2.6895,-.6677,-2.7556;3.0842,.9577,-3.3808;1.7759,.7652,-2.1807; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction CONF58 octanol Redundant internal coordinates found in file. (old form). 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 35 32 16 16 16 16 16 16 16 14 14 14 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 837 A 806 A 806 1291 837 123 123 3836.8728036782 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0649395564 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.579648 0.000000 3.416844 4.341383 0.000000 5.247682 4.579364 2.767500 0.000000 5.909005 1.460334 3.830971 4.142948 0.000000 6.466693 1.455750 5.650043 6.027604 2.528728 0.000000 6.017706 2.988263 6.019203 5.567271 4.332729 3.147606 0.000000 9.756809 7.950300 8.495088 5.891174 8.189209 8.886586 6.846711 0.000000 8.453811 5.439496 5.822096 3.459196 4.878467 6.571915 6.316921 4.675423 0.000000 3.784970 2.792803 4.488713 5.667342 3.815113 3.025059 3.308488 9.279471 7.646510 0.000000 2.658844 3.939440 4.312810 5.831639 4.755617 4.349226 4.232017 9.718656 8.300902 1.342387 0.000000 6.151852 1.672147 4.857455 4.106921 2.469922 2.566920 2.294599 6.360329 4.396079 3.768688 4.791650 0.000000 4.312730 3.462680 2.370141 1.407701 3.356218 4.888184 4.364699 6.255007 4.145755 4.282637 4.498319 3.141299 0.000000 6.831852 3.894555 6.103565 4.614013 4.734948 4.561955 2.273582 4.605739 4.646415 5.047256 5.790092 2.335903 3.871666 0.000000 8.110081 5.822804 7.042453 4.781006 6.285547 6.675274 4.545329 2.309380 4.066289 7.106602 7.663584 4.201881 4.677174 2.296534 0.000000 7.346198 4.106114 5.501682 3.367853 4.187489 5.139297 4.145652 4.045864 2.306705 6.051194 6.779226 2.632137 3.285918 2.340481 2.379518 0.000000 3.882789 1.779912 3.536817 4.453221 2.630753 2.622160 3.091812 8.358988 6.344704 1.358051 2.223266 2.751628 3.101929 4.326527 6.247886 4.909103 0.000000 2.808313 2.838366 2.360714 3.641326 3.181249 3.943620 3.977480 8.200278 6.211662 2.227198 2.270314 3.483577 2.349228 4.732122 6.293617 5.018202 1.392042 0.000000 4.639566 5.275593 1.465005 2.416096 4.500169 6.658362 6.992748 8.277555 5.325072 5.872832 5.757578 5.546386 2.811512 6.648847 7.161879 5.565086 4.802444 3.705958 0.000000 3.373065 3.379951 1.342866 2.292159 3.204613 4.743890 4.721186 7.524994 5.206159 3.660593 3.691771 3.663943 1.284129 4.791723 5.884507 4.441977 2.576671 1.468918 2.382233 0.000000 5.016562 5.564501 2.400903 1.438124 4.986126 7.014604 6.737542 6.961683 4.563406 6.274151 6.183650 5.378609 2.383329 5.970266 6.080370 4.795429 5.159723 4.071086 1.513451 2.626901 0.000000 1.727950 3.932294 3.111696 4.750051 4.445421 4.745711 4.540759 9.113587 7.541794 2.128420 1.326925 4.640323 3.519051 5.613133 7.216036 6.242176 2.185695 1.404238 4.533533 2.589879 4.943587 0.000000 4.886112 6.596028 2.395693 3.783010 5.808887 7.918424 8.317143 9.500143 6.676956 6.830495 6.485447 7.000152 4.204297 8.072165 8.525978 7.043239 5.928744 4.728089 1.510499 3.602430 2.538505 5.228755 0.000000 5.067081 3.344534 5.906097 6.956703 4.548941 2.887987 3.412678 10.020817 8.547051 1.465134 2.421678 4.316000 5.569424 5.529932 7.755982 6.812306 2.559237 3.667528 7.270267 5.062093 7.669410 3.517782 8.248454 0.000000 6.180859 2.680371 5.552607 4.669912 3.765265 3.238674 1.222446 5.930114 5.102379 3.834966 4.750550 1.385836 3.627730 1.379984 3.633406 2.931609 3.164749 3.865666 6.325150 4.238295 5.954915 4.745245 7.736552 4.235344 0.000000 7.354339 4.518490 6.102446 4.061169 4.975983 5.401197 3.601467 3.491135 3.497530 6.022753 6.697387 2.892601 3.751619 1.395281 1.330461 1.330052 5.083200 5.246991 6.336851 4.903384 5.460195 6.282469 7.774944 6.678890 2.522227 0.000000 8.818415 6.648419 7.390285 4.829800 6.858359 7.609444 5.773463 1.338361 3.580898 8.122854 8.638640 5.069530 5.106450 3.510811 1.337573 2.707629 7.142184 7.043099 7.241434 6.381644 6.031819 8.043983 8.552084 8.876004 4.762849 2.256234 0.000000 8.122493 5.233386 5.951811 3.449937 5.033782 6.326862 5.473723 3.573671 1.335580 7.227828 7.870885 3.892520 3.884933 3.549167 2.730714 1.338884 6.019778 5.941323 5.679243 5.093714 4.741833 7.188948 7.083644 8.075346 4.265315 2.270581 2.354799 0.000000 8.869880 6.463429 6.929585 4.251092 6.376060 7.527247 6.235858 2.335096 2.343004 8.241394 8.792204 5.013424 4.807661 4.070171 2.404225 2.389254 7.106313 6.943120 6.572447 6.076671 5.412489 8.086425 7.881062 9.086805 5.090676 2.675506 1.394294 1.389603 0.000000 10.030208 8.490391 9.234273 6.802482 8.945549 9.311179 6.887609 1.444920 5.958093 9.515429 9.905635 6.878606 6.956273 4.795241 2.688238 4.915257 8.762666 8.661969 9.181044 8.174524 7.869318 9.419475 10.386548 10.149004 6.170796 4.018315 2.394616 4.748969 3.663871 0.000000 8.015163 4.533234 5.174387 3.394778 3.715040 5.639455 6.045410 5.952574 1.447782 6.935422 7.673989 3.856316 3.848534 4.836911 4.922069 2.681512 5.600293 5.578384 4.791712 4.653169 4.442062 6.970250 6.178278 7.805144 4.892051 4.011481 4.745907 2.392739 3.668071 7.138222 0.000000 5.459361 5.062533 2.060511 2.655288 4.037402 6.408763 7.117492 8.399370 4.889091 6.109045 6.202397 5.393859 3.121495 6.736396 7.272622 5.406827 4.936908 4.078296 1.093086 2.809305 2.143839 5.090879 2.165956 7.416926 6.364923 6.358698 7.297368 5.457976 6.478056 9.404888 4.149295 0.000000 4.519345 6.050466 2.686599 2.076328 5.682894 7.476371 6.853079 7.045312 5.352841 6.324715 6.033997 5.828989 2.700150 6.145266 6.214434 5.297786 5.364657 4.143215 2.158197 2.860175 1.095896 4.751922 2.766141 7.753173 6.187896 5.729542 6.230239 5.318098 5.815146 7.805367 5.375531 3.059193 0.000000 6.062553 6.370821 3.363715 2.026171 5.663745 7.822714 7.576770 6.915776 4.388024 7.310478 7.265837 6.075742 3.277804 6.573413 6.361086 5.097590 6.148321 5.123864 2.161940 3.662988 1.089798 6.031362 2.874512 8.682892 6.695953 5.860471 6.080348 4.751074 5.293708 7.947373 4.425045 2.482876 1.790312 0.000000 4.962951 6.654455 2.620306 4.559203 5.804789 7.872586 8.624373 10.396789 7.328886 6.783289 6.430451 7.304023 4.774787 8.617283 9.282635 7.659490 5.970236 4.856624 2.148248 3.952390 3.474265 5.266769 1.092271 8.145090 8.123748 8.428839 9.384654 7.793653 8.699933 11.277740 6.645487 2.497907 3.755128 3.862995 0.000000 5.932345 7.368516 3.352866 4.145471 6.470611 8.719048 9.115038 9.622054 6.698692 7.835116 7.544348 7.659000 4.857656 8.659222 8.877119 7.393038 6.861363 5.699082 2.141955 4.463348 2.822831 6.281086 1.093161 9.246164 8.436035 8.203294 8.740274 7.237098 7.953267 10.599460 6.290052 2.504478 3.148189 2.728038 1.772746 0.000000 4.359757 7.002485 2.671144 4.076694 6.408787 8.320039 8.406825 9.575961 7.249179 6.863572 6.328154 7.349025 4.392770 8.204969 8.631253 7.400526 6.096894 4.779539 2.155367 3.769905 2.776444 5.034130 1.093097 8.312531 7.915587 7.972619 8.705439 7.491438 8.175766 10.351664 6.885401 3.073190 2.553619 3.222844 1.777762 1.778536 0.000000 5.032707 4.389251 6.469557 7.668727 5.564767 3.968447 4.091774 10.675848 9.475499 2.058253 2.436003 5.279116 6.267214 6.246640 8.434709 7.684728 3.365664 4.236801 7.887781 5.691647 8.286217 3.724826 8.748772 1.087196 5.036600 7.445110 9.592033 8.947643 9.890831 10.699668 8.788090 8.141914 8.248452 9.335432 8.625891 9.786345 8.698244 0.000000 5.715012 3.239843 6.363129 6.987224 4.620275 2.634645 2.610986 9.414209 8.230674 2.094570 3.162948 3.864077 5.614146 4.840516 7.117189 6.338161 2.850874 4.068438 7.644805 5.350468 7.870072 4.127673 8.751779 1.087697 3.570159 6.079925 8.297008 7.650086 8.602730 9.473725 7.586614 7.755927 7.976631 8.843539 8.751037 9.703951 8.836328 1.786216 0.000000 5.662554 3.387195 6.161240 7.375387 4.411721 2.650921 4.127979 10.684113 8.801482 2.103941 3.090861 4.638672 6.040675 6.177097 8.414972 7.232747 2.948940 4.124879 7.497392 5.452064 8.057982 4.101931 8.448943 1.088883 4.819075 7.255928 9.483770 8.466388 9.575594 10.903738 7.909915 7.515098 8.254598 9.039467 8.228114 9.429856 8.621201 1.785671 1.783722 0.000000 6.420062 2.325141 4.648451 3.421958 2.538012 3.411121 3.170717 5.751813 3.364883 4.544481 5.440310 1.037527 2.761313 2.453911 3.779202 1.791356 3.365806 3.772470 5.073944 3.532409 4.769036 5.057569 6.573764 5.255595 2.058861 2.459513 4.422627 2.943504 4.157522 6.454604 2.879346 4.846819 5.327194 5.336491 6.969490 7.115310 6.989226 6.208961 4.874085 5.553293 0.000000 7.111261 4.677275 6.800140 5.356036 5.644789 5.203385 2.432539 4.607456 5.502923 5.413478 6.060717 3.228007 4.594067 1.013805 2.402059 3.225053 4.901562 5.295107 7.398651 5.472757 6.651995 5.983166 8.769591 5.783880 2.014783 2.043955 3.734185 4.312375 4.579997 4.484168 5.808850 7.581617 6.690831 7.272221 9.341858 9.380442 8.801982 6.367721 5.021129 6.537609 3.456640 0.000000 9.623990 7.381652 7.511809 4.770867 7.153431 8.476873 7.308007 2.600383 2.617547 9.206414 9.718389 5.998624 5.551124 5.149939 3.382349 3.371722 8.032627 7.785140 6.962979 6.795674 5.755921 8.938420 8.175131 10.097791 6.154076 3.755423 2.171555 2.167756 1.079937 4.042047 4.060616 6.830718 6.184095 5.433071 9.034599 8.104102 8.497161 10.908897 9.645257 10.561234 5.089360 5.639160 0.000000 10.915294 9.556147 10.116246 7.623972 9.966646 10.392987 7.967676 2.019667 6.695070 10.568574 10.916083 7.946809 7.887291 5.883514 3.746734 5.889353 9.812925 9.657411 9.974655 9.110777 8.603522 10.394009 11.118957 11.219658 7.258718 5.071345 3.248834 5.571908 4.354053 1.088542 7.960115 10.213154 8.504946 8.589183 12.051650 11.262082 11.057933 11.751005 10.548667 11.984777 7.486294 5.557723 4.498098 0.000000 10.352928 8.356844 9.612627 7.268127 8.915084 9.027836 6.573055 2.096032 6.201476 9.446824 9.947481 6.709116 7.271847 4.553398 2.684469 4.945377 8.751505 8.822755 9.667826 8.471240 8.445557 9.592301 10.949926 9.933603 5.921233 3.944861 2.715908 4.953493 4.021604 1.091322 7.287327 9.831196 8.442497 8.593850 11.783848 11.221701 10.959297 10.496520 9.169402 10.665728 6.384331 4.155589 4.521269 1.788307 0.000000 9.246957 8.224685 8.746403 6.470601 8.758927 9.078964 6.482674 2.095930 6.207586 8.954271 9.229476 6.683372 6.523498 4.541313 2.683678 4.955141 8.283923 8.104273 8.782307 7.680607 7.469725 8.739777 9.933945 9.629274 5.871323 3.946745 2.716165 4.958342 4.021292 1.091312 7.297466 9.119893 7.275364 7.646211 10.827207 10.213052 9.801555 10.100518 9.002531 10.450518 6.340577 4.126557 4.518123 1.788304 1.788047 0.000000 8.370233 4.159296 5.726093 4.168909 3.465878 5.054132 5.656985 6.182470 2.097674 6.777626 7.675173 3.449715 4.314632 4.585922 4.939504 2.664562 5.501209 5.749139 5.565924 5.069658 5.320576 7.144819 6.992160 7.465412 4.533830 3.924827 4.935874 2.707955 4.014981 7.274972 1.091369 4.908742 6.212352 5.425253 7.368960 7.196913 7.695626 8.493405 7.154945 7.505167 2.590644 5.569827 4.529606 8.145740 7.260092 7.486767 0.000000 8.654473 5.328871 5.572310 3.976651 4.300854 6.399385 7.083042 6.696311 2.021184 7.740023 8.445842 4.851360 4.615860 5.925100 5.900725 3.740002 6.393530 6.303611 4.976607 5.287748 4.760336 7.689233 6.222300 8.631105 5.950638 5.066341 5.576181 3.246292 4.363837 7.964808 1.088474 4.179520 5.779935 4.553478 6.638256 6.179158 7.038862 9.623233 8.481760 8.651351 3.912822 6.894484 4.525167 8.715903 8.160274 8.174516 1.785728 0.000000 6.957428 3.885551 4.090176 2.518296 3.022094 5.146966 5.571579 6.201533 2.093911 6.078609 6.724709 3.408190 2.875090 4.596687 4.961683 2.693180 4.724347 4.569611 3.797616 3.586710 3.554216 5.954068 5.233307 7.064499 4.487074 3.947025 4.953984 2.719028 4.023375 7.298876 1.089576 3.216674 4.489271 3.722267 5.686626 5.462405 5.912019 8.009648 6.952793 7.200881 2.484869 5.574019 4.530225 8.168918 7.502693 7.295143 1.794008 1.785843 0.000000 C15H18ClN7O7S 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 0 457.7211999999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;10;11;12;13;14;15;16;3;4;5;6;7;8;9;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9444,1.0779,-2.5199;1.317,-1.5868,1.6187;2.2757,2.3877,.1587;-.4865,2.3032,.0107;1.2991,-.4519,2.5376;1.7462,-2.8987,2.0814;.1538,-3.1913,-.6179;-5.7281,.1661,-1.6217;-3.1542,1.4804,2.0535;3.2188,-1.9663,-.391;3.8734,-1.3166,-1.3664;-.2521,-1.6642,1.046;.2898,1.1541,-.2313;-1.8215,-2.0658,-.6369;-3.7788,-.9705,-1.1305;-2.486,-.3034,.7525;2.3199,-1.1484,.2151;2.3808,.0972,-.4033;1.5011,3.5729,.5347;1.5636,1.289,-.1399;.207,3.5359,-.2492;3.3786,-.0854,-1.3743;2.3629,4.7801,.249;3.5279,-3.3764,-.1407;-.5846,-2.3643,-.1028;-2.7354,-1.0633,-.3102;-4.6476,.0065,-.8483;-3.3615,.6771,1.0068;-4.4889,.8861,.2218;-5.9192,-.7299,-2.7391;-1.9819,1.2579,2.8735;1.2864,3.4756,1.6021;.4049,3.6207,-1.3237;-.4702,4.3284,.0686;3.3036,4.7111,.7997;1.8423,5.6873,.5668;2.583,4.8544,-.8191;4.2027,-3.691,-.9329;2.6093,-3.9581,-.1711;4.0081,-3.4867,.8304;-.8627,-.8561,1.2707;-2.0485,-2.6025,-1.4665;-5.1973,1.6746,.4288;-6.8484,-.4035,-3.2028;-6.0108,-1.7614,-2.395;-5.0933,-.6444,-3.4474;-2.0036,.2588,3.312;-2.0446,2.0103,3.6576;-1.0748,1.4014,2.2872; 0.1754730 0.0996186 0.0843267 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. One-electron integral symmetry used in STVInt NBasis= 806 RedAO= T EigKep= 1.23D-06 NBF= 806 NBsUse= 804 1.00D-06 EigRej= 7.01D-07 NBFU= 804 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 813 813 813 813 813 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2351.08780297224 -2351.08780297188 0.000000000359 -2351.08780297 2 2.343843425837e+03 -1.320437034992e+04 4.672624527478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414160854 LenY= 1413459448 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. PT2355.700S 2024-09-10T03:24:49.000 -101.57709 -89.11019 -19.18265 -19.17931 -19.17675 -19.17578 -19.15174 -19.15105 -19.12460 -14.43575 -14.37626 -14.37368 -14.37064 -14.36802 -14.33042 -14.32568 -10.34372 -10.30936 -10.29479 -10.29290 -10.29283 -10.27776 -10.26842 -10.24421 -10.22931 -10.22576 -10.22048 -10.21941 -10.21154 -10.18272 -10.16726 -9.49159 -8.17008 -7.25651 -7.24622 -7.24591 -6.13305 -6.13234 -6.13165 -1.16169 -1.12619 -1.10302 -1.09873 -1.09697 -1.09185 -1.07500 -1.04765 -1.02490 -0.96194 -0.93681 -0.91551 -0.90719 -0.89796 -0.84673 -0.83634 -0.80828 -0.79171 -0.74938 -0.74343 -0.72817 -0.70685 -0.70567 -0.69481 -0.67224 -0.66012 -0.63460 -0.62747 -0.59974 -0.58784 -0.57654 -0.57012 -0.56496 -0.55962 -0.54424 -0.53301 -0.52320 -0.51969 -0.50710 -0.50361 -0.50213 -0.49503 -0.49201 -0.48748 -0.48172 -0.47871 -0.47514 -0.46439 -0.46217 -0.45832 -0.44121 -0.43977 -0.43474 -0.42639 -0.42162 -0.41592 -0.41328 -0.40291 -0.40185 -0.38927 -0.38430 -0.37746 -0.37542 -0.37214 -0.36819 -0.36628 -0.36439 -0.36292 -0.35733 -0.34833 -0.34522 -0.33722 -0.33460 -0.33164 -0.32568 -0.31288 -0.30533 -0.30038 -0.29483 -0.29346 -0.29020 -0.27566 -0.25212 -0.24853 -0.06026 -0.04237 -0.02546 -0.01889 -0.00449 0.00151 0.00508 0.00997 0.01318 0.01482 0.01899 0.02319 0.02740 0.02923 0.03154 0.03394 0.03804 0.04295 0.04412 0.04608 0.04957 0.05169 0.05432 0.05567 0.06205 0.06315 0.06657 0.07077 0.07250 0.07358 0.07485 0.07824 0.07975 0.08085 0.08554 0.08826 0.09371 0.09546 0.09998 0.10046 0.10178 0.10699 0.10899 0.11282 0.11480 0.11610 0.11777 0.12191 0.12603 0.12817 0.12968 0.13728 0.13818 0.14060 0.14154 0.14580 0.14736 0.15116 0.15180 0.15623 0.15664 0.15869 0.15937 0.16149 0.16322 0.16488 0.17146 0.17285 0.17419 0.17607 0.18129 0.18338 0.18541 0.18594 0.18916 0.19258 0.19558 0.19726 0.20225 0.20277 0.20493 0.20829 0.21037 0.21323 0.21549 0.21834 0.22094 0.22269 0.22499 0.22680 0.22970 0.23114 0.23597 0.23618 0.23732 0.24164 0.24357 0.24682 0.24996 0.25224 0.25413 0.25634 0.25996 0.26148 0.26483 0.26807 0.27010 0.27121 0.27265 0.27524 0.27886 0.28086 0.28357 0.28633 0.28890 0.29298 0.29451 0.29592 0.29848 0.30071 0.30356 0.30693 0.30814 0.31121 0.31268 0.31645 0.31842 0.31930 0.32357 0.32778 0.33015 0.33365 0.33513 0.33995 0.34090 0.34642 0.35135 0.35287 0.35569 0.35965 0.36116 0.36465 0.36716 0.37122 0.37424 0.37527 0.37900 0.38173 0.38378 0.38495 0.39170 0.39717 0.39840 0.40112 0.40272 0.40668 0.41117 0.41349 0.41547 0.41785 0.42298 0.42480 0.43040 0.43329 0.44187 0.44306 0.44502 0.44717 0.44839 0.45538 0.45953 0.46339 0.46593 0.47109 0.47248 0.47479 0.48540 0.48863 0.49604 0.49830 0.50508 0.50837 0.51715 0.52128 0.52749 0.53101 0.53341 0.53944 0.54683 0.55409 0.56276 0.56605 0.57283 0.57690 0.58043 0.58228 0.58901 0.59504 0.59742 0.59981 0.60544 0.61216 0.61463 0.62067 0.63351 0.63996 0.64891 0.64986 0.65338 0.65670 0.66322 0.66577 0.66858 0.67395 0.67797 0.68699 0.69399 0.69586 0.70267 0.70944 0.71265 0.72148 0.72520 0.73538 0.73695 0.73973 0.74361 0.74745 0.75173 0.75481 0.75960 0.76466 0.76889 0.76917 0.77623 0.77884 0.78260 0.79406 0.79997 0.80301 0.81608 0.82138 0.82883 0.83790 0.84092 0.84920 0.85221 0.86165 0.86525 0.86982 0.88204 0.88363 0.88667 0.89120 0.90629 0.90744 0.91316 0.91633 0.92004 0.92328 0.92780 0.93211 0.93745 0.93946 0.94365 0.95090 0.95509 0.96351 0.97126 0.97430 0.98566 0.98831 0.99349 0.99601 1.00244 1.00630 1.01495 1.01627 1.02319 1.02797 1.03892 1.04306 1.05030 1.05638 1.05907 1.06654 1.07031 1.07547 1.07845 1.08812 1.09430 1.10443 1.10975 1.12023 1.12463 1.14019 1.14730 1.15282 1.15951 1.16305 1.16873 1.17580 1.18154 1.18539 1.18930 1.19622 1.20210 1.21115 1.21862 1.22374 1.23224 1.23591 1.24224 1.24860 1.25475 1.26062 1.26661 1.27483 1.27736 1.28015 1.29036 1.29757 1.30560 1.30991 1.31308 1.32723 1.33145 1.33671 1.34691 1.35290 1.35810 1.36583 1.37121 1.37412 1.37973 1.39307 1.40023 1.41860 1.42600 1.44014 1.44286 1.44916 1.45001 1.45664 1.46644 1.47408 1.47980 1.48995 1.50192 1.51023 1.51840 1.52383 1.52619 1.53506 1.54621 1.54934 1.56402 1.57038 1.57523 1.57912 1.58640 1.59321 1.59423 1.60231 1.60353 1.60966 1.61609 1.62095 1.63377 1.63920 1.64991 1.65372 1.66117 1.66652 1.67557 1.67761 1.68656 1.68943 1.70112 1.70591 1.70961 1.71178 1.71232 1.71950 1.72759 1.73441 1.73962 1.74838 1.76003 1.76579 1.77718 1.78734 1.78999 1.79677 1.80795 1.81773 1.82018 1.82971 1.83796 1.84672 1.86286 1.86682 1.87898 1.88311 1.90164 1.90612 1.91296 1.91643 1.93050 1.93801 1.94689 1.95414 1.96478 1.97131 1.98786 1.99113 1.99513 1.99795 2.02417 2.02824 2.03271 2.04391 2.05049 2.05377 2.06328 2.07797 2.08289 2.08979 2.10717 2.10894 2.11699 2.12617 2.13470 2.14791 2.15049 2.15854 2.16185 2.17106 2.17737 2.19581 2.20015 2.21037 2.22514 2.23371 2.24042 2.24908 2.25328 2.26551 2.30293 2.31635 2.32427 2.33099 2.33944 2.34561 2.36238 2.36692 2.37498 2.39849 2.41080 2.42269 2.43615 2.44761 2.45523 2.46706 2.48166 2.48377 2.49119 2.49833 2.51084 2.51782 2.52962 2.53155 2.53755 2.54158 2.54244 2.55042 2.55217 2.56423 2.56883 2.57712 2.58607 2.59469 2.60349 2.61837 2.63793 2.65155 2.65521 2.66056 2.66470 2.67381 2.67757 2.68436 2.68952 2.69146 2.71075 2.73545 2.75154 2.75692 2.76082 2.76400 2.77425 2.78504 2.78928 2.79309 2.80599 2.80961 2.81938 2.82507 2.83596 2.84281 2.84697 2.85468 2.86180 2.86484 2.87554 2.88037 2.88547 2.89551 2.90096 2.90697 2.91552 2.93105 2.93927 2.94284 2.95439 2.95832 2.97355 2.98079 2.98714 2.99170 3.00038 3.00516 3.03258 3.04531 3.04950 3.05538 3.05945 3.06961 3.07772 3.09232 3.10780 3.11900 3.12656 3.12817 3.13832 3.14844 3.16678 3.17718 3.20684 3.21737 3.22519 3.24157 3.24418 3.27518 3.28531 3.30335 3.33533 3.34841 3.35042 3.37004 3.38761 3.40719 3.40762 3.42063 3.44445 3.46870 3.47474 3.51922 3.54953 3.55776 3.56250 3.58239 3.60010 3.61142 3.69999 3.70953 3.72820 3.73812 3.78041 3.79236 3.79962 3.80161 3.81665 3.82288 3.85366 3.86032 3.86965 3.89524 3.90926 3.93034 3.95372 3.96211 3.97681 3.98477 3.98899 4.00545 4.01318 4.02803 4.05414 4.06047 4.07573 4.08344 4.16473 4.18822 4.19066 4.28064 4.29533 4.32192 4.38597 4.40134 4.43669 4.55414 4.61011 4.68605 4.71544 4.74631 4.96258 4.96428 5.00229 5.04012 5.05296 5.07926 5.09426 5.10380 5.11521 5.12093 5.15785 5.17771 5.21982 5.27457 5.32255 5.33298 5.36601 5.37199 5.40143 5.42378 5.49382 5.67805 5.77037 5.82365 5.83485 5.84557 8.22793 9.80336 17.37668 17.44481 17.57967 23.62251 23.73283 23.81230 23.84846 23.88525 23.88626 23.90055 23.90974 23.91816 23.93745 23.94457 23.94949 23.96755 24.07803 24.10212 25.86065 26.16558 26.68561 35.48644 35.53640 35.54785 35.58784 35.60366 35.69334 35.73485 49.88391 49.92678 49.92861 49.94160 49.94918 49.97850 50.02252 189.34535 215.80051 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 Cl S O O O O O O O N N N N N N N 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 0.566622 0.496634 0.041707 0.250728 -0.251200 -0.093307 -0.316820 -0.214663 -0.209133 0.264126 0.076424 -0.391789 -0.370513 -0.419619 -0.189185 -0.138660 -0.714987 1.050991 0.134334 -0.707603 -0.241656 -1.442244 -0.632652 -0.257313 0.365456 -0.164227 0.408485 0.347019 -0.604225 -0.257351 -0.263804 0.210303 0.198852 0.210761 0.177276 0.174312 0.177152 0.200025 0.210350 0.205571 0.440225 0.398765 0.171765 0.184418 0.179265 0.179363 0.183800 0.183788 0.192435 -0.00000 -4.2651 5.8947 -1.6223 7.4546 -186.7920 -172.7828 -196.0286 10.4143 11.0355 10.0824 -1.5909 12.4183 -10.8275 10.4143 11.0355 10.0824 -112.1996 152.6819 -22.4580 37.5420 -62.7477 -40.2878 -83.0934 30.6491 -9.0889 -13.5967 -9992.6170 -4537.4149 -2514.3289 88.9906 599.5842 52.1210 105.5793 98.2708 76.4741 -2336.6269 -1989.2508 -1278.7814 73.8700 2.8278 112.5358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 ALCAMI 2024-09-10T00:00:00.000 0 Wavefunction CONF58 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2351.087803 RMSD=4.779e-09 Dipole=1.8746643,2.1771401,0.5893172 Quadrupole=-6.2776067,6.8136362,-0.5360296,-2.1689583,7.8201933,-12.2580313 PG=C01 [X(C15H18Cl1N7O7S1)] 0 -4.0800394252 2.0479503053 1.3503836078 0 -1.1569746635 -1.7074134608 -1.5625885144 0 -1.7224819817 2.5684067711 -1.0674402095 0 0.9038967951 2.1780372598 -0.2871832698 0 -0.7719452035 -0.7950522466 -2.6358657875 0 -1.6946835238 -3.0234148849 -1.8759847653 0 -0.7383940049 -2.951452106 1.1219732835 0 5.2965251988 -0.2064071848 2.831337508 0 3.7520289727 0.6348020404 -1.5006921017 0 -3.4551008259 -1.432397536 0.0003355648 0 -4.174669426 -0.521981988 0.6751456999 0 0.2333261393 -1.8578675875 -0.6457988125 0 -0.0823162071 1.2065946654 -0.031633898 0 1.3510043926 -2.0964765681 1.3914305551 0 3.3239525599 -1.1717712493 2.1170079509 0 2.5567357225 -0.7500777452 -0.0956053159 0 -2.3325224447 -0.8720216342 -0.5193748126 0 -2.3101253766 0.4715519965 -0.1559339067 0 -0.7054503521 3.5477850111 -1.4582132952 0 -1.2731196466 1.4750943782 -0.4302355806 0 0.3838430075 3.5133765089 -0.4080756229 0 -3.4966723115 0.6147840255 0.5812739385 0 -1.397428374 4.8841814971 -1.5878951015 0 -3.9349528924 -2.8151632764 -0.0653794779 0 0.2125413056 -2.34395008 0.6518270156 0 2.4628926162 -1.3015390729 1.1110935393 0 4.3793831512 -0.38699602 1.8735023527 0 3.6136775833 0.0429571134 -0.3114265742 0 4.5819421309 0.2681876546 0.6595170546 0 5.1131938908 -0.8718073977 4.1007573435 0 2.7452208451 0.3948972587 -2.5130442348 0 -0.3024729348 3.2089377762 -2.416143087 0 -0.0063885861 3.8394292868 0.562695306 0 1.2309080959 4.1351995219 -0.697000007 0 -2.2087810867 4.820015175 -2.3163499081 0 -0.6829352149 5.6365514724 -1.9320456365 0 -1.8096234968 5.201463355 -0.62649552 0 -4.7955461073 -2.8762096761 0.5961701106 0 -3.1484447513 -3.4865230432 0.2719132587 0 -4.2247446242 -3.0617998549 -1.0856039437 0 1.0001815068 -1.1937080974 -0.8632557772 0 1.3182495542 -2.476107139 2.3309026424 0 5.4365158988 0.9048581553 0.4845342093 0 5.9727447458 -0.5740049973 4.6985953244 0 5.1011747588 -1.9552173662 3.9701318046 0 4.1887501067 -0.5429470313 4.5784775042 0 2.6895234115 -0.6677218 -2.7555818072 0 3.0842351575 0.9577252437 -3.380840184 0 1.7758972062 0.765185853 -2.1806676758 Gaussian 16 10-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C15H18ClN7O7S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457.7211999999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;10;11;12;13;14;15;16;3;4;5;6;7;8;9;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.08,2.048,1.3504;-1.157,-1.7074,-1.5626;-1.7225,2.5684,-1.0674;.9039,2.178,-.2872;-.7719,-.7951,-2.6359;-1.6947,-3.0234,-1.876;-.7384,-2.9515,1.122;5.2965,-.2064,2.8313;3.752,.6348,-1.5007;-3.4551,-1.4324,.0003;-4.1747,-.522,.6751;.2333,-1.8579,-.6458;-.0823,1.2066,-.0316;1.351,-2.0965,1.3914;3.324,-1.1718,2.117;2.5567,-.7501,-.0956;-2.3325,-.872,-.5194;-2.3101,.4716,-.1559;-.7055,3.5478,-1.4582;-1.2731,1.4751,-.4302;.3838,3.5134,-.4081;-3.4967,.6148,.5813;-1.3974,4.8842,-1.5879;-3.935,-2.8152,-.0654;.2125,-2.3439,.6518;2.4629,-1.3015,1.1111;4.3794,-.387,1.8735;3.6137,.043,-.3114;4.5819,.2682,.6595;5.1132,-.8718,4.1008;2.7452,.3949,-2.513;-.3025,3.2089,-2.4161;-.0064,3.8394,.5627;1.2309,4.1352,-.697;-2.2088,4.82,-2.3163;-.6829,5.6366,-1.932;-1.8096,5.2015,-.6265;-4.7955,-2.8762,.5962;-3.1484,-3.4865,.2719;-4.2247,-3.0618,-1.0856;1.0002,-1.1937,-.8633;1.3182,-2.4761,2.3309;5.4365,.9049,.4845;5.9727,-.574,4.6986;5.1012,-1.9552,3.9701;4.1887,-.5429,4.5785;2.6895,-.6677,-2.7556;3.0842,.9577,-3.3808;1.7759,.7652,-2.1807; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum CONF58 octanol Redundant internal coordinates found in file. (old form). 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 35 32 16 16 16 16 16 16 16 14 14 14 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 837 A 806 A 806 1291 837 123 123 3836.8728036782 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0649395564 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.579648 0.000000 3.416844 4.341383 0.000000 5.247682 4.579364 2.767500 0.000000 5.909005 1.460334 3.830971 4.142948 0.000000 6.466693 1.455750 5.650043 6.027604 2.528728 0.000000 6.017706 2.988263 6.019203 5.567271 4.332729 3.147606 0.000000 9.756809 7.950300 8.495088 5.891174 8.189209 8.886586 6.846711 0.000000 8.453811 5.439496 5.822096 3.459196 4.878467 6.571915 6.316921 4.675423 0.000000 3.784970 2.792803 4.488713 5.667342 3.815113 3.025059 3.308488 9.279471 7.646510 0.000000 2.658844 3.939440 4.312810 5.831639 4.755617 4.349226 4.232017 9.718656 8.300902 1.342387 0.000000 6.151852 1.672147 4.857455 4.106921 2.469922 2.566920 2.294599 6.360329 4.396079 3.768688 4.791650 0.000000 4.312730 3.462680 2.370141 1.407701 3.356218 4.888184 4.364699 6.255007 4.145755 4.282637 4.498319 3.141299 0.000000 6.831852 3.894555 6.103565 4.614013 4.734948 4.561955 2.273582 4.605739 4.646415 5.047256 5.790092 2.335903 3.871666 0.000000 8.110081 5.822804 7.042453 4.781006 6.285547 6.675274 4.545329 2.309380 4.066289 7.106602 7.663584 4.201881 4.677174 2.296534 0.000000 7.346198 4.106114 5.501682 3.367853 4.187489 5.139297 4.145652 4.045864 2.306705 6.051194 6.779226 2.632137 3.285918 2.340481 2.379518 0.000000 3.882789 1.779912 3.536817 4.453221 2.630753 2.622160 3.091812 8.358988 6.344704 1.358051 2.223266 2.751628 3.101929 4.326527 6.247886 4.909103 0.000000 2.808313 2.838366 2.360714 3.641326 3.181249 3.943620 3.977480 8.200278 6.211662 2.227198 2.270314 3.483577 2.349228 4.732122 6.293617 5.018202 1.392042 0.000000 4.639566 5.275593 1.465005 2.416096 4.500169 6.658362 6.992748 8.277555 5.325072 5.872832 5.757578 5.546386 2.811512 6.648847 7.161879 5.565086 4.802444 3.705958 0.000000 3.373065 3.379951 1.342866 2.292159 3.204613 4.743890 4.721186 7.524994 5.206159 3.660593 3.691771 3.663943 1.284129 4.791723 5.884507 4.441977 2.576671 1.468918 2.382233 0.000000 5.016562 5.564501 2.400903 1.438124 4.986126 7.014604 6.737542 6.961683 4.563406 6.274151 6.183650 5.378609 2.383329 5.970266 6.080370 4.795429 5.159723 4.071086 1.513451 2.626901 0.000000 1.727950 3.932294 3.111696 4.750051 4.445421 4.745711 4.540759 9.113587 7.541794 2.128420 1.326925 4.640323 3.519051 5.613133 7.216036 6.242176 2.185695 1.404238 4.533533 2.589879 4.943587 0.000000 4.886112 6.596028 2.395693 3.783010 5.808887 7.918424 8.317143 9.500143 6.676956 6.830495 6.485447 7.000152 4.204297 8.072165 8.525978 7.043239 5.928744 4.728089 1.510499 3.602430 2.538505 5.228755 0.000000 5.067081 3.344534 5.906097 6.956703 4.548941 2.887987 3.412678 10.020817 8.547051 1.465134 2.421678 4.316000 5.569424 5.529932 7.755982 6.812306 2.559237 3.667528 7.270267 5.062093 7.669410 3.517782 8.248454 0.000000 6.180859 2.680371 5.552607 4.669912 3.765265 3.238674 1.222446 5.930114 5.102379 3.834966 4.750550 1.385836 3.627730 1.379984 3.633406 2.931609 3.164749 3.865666 6.325150 4.238295 5.954915 4.745245 7.736552 4.235344 0.000000 7.354339 4.518490 6.102446 4.061169 4.975983 5.401197 3.601467 3.491135 3.497530 6.022753 6.697387 2.892601 3.751619 1.395281 1.330461 1.330052 5.083200 5.246991 6.336851 4.903384 5.460195 6.282469 7.774944 6.678890 2.522227 0.000000 8.818415 6.648419 7.390285 4.829800 6.858359 7.609444 5.773463 1.338361 3.580898 8.122854 8.638640 5.069530 5.106450 3.510811 1.337573 2.707629 7.142184 7.043099 7.241434 6.381644 6.031819 8.043983 8.552084 8.876004 4.762849 2.256234 0.000000 8.122493 5.233386 5.951811 3.449937 5.033782 6.326862 5.473723 3.573671 1.335580 7.227828 7.870885 3.892520 3.884933 3.549167 2.730714 1.338884 6.019778 5.941323 5.679243 5.093714 4.741833 7.188948 7.083644 8.075346 4.265315 2.270581 2.354799 0.000000 8.869880 6.463429 6.929585 4.251092 6.376060 7.527247 6.235858 2.335096 2.343004 8.241394 8.792204 5.013424 4.807661 4.070171 2.404225 2.389254 7.106313 6.943120 6.572447 6.076671 5.412489 8.086425 7.881062 9.086805 5.090676 2.675506 1.394294 1.389603 0.000000 10.030208 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7.953267 10.599460 6.290052 2.504478 3.148189 2.728038 1.772746 0.000000 4.359757 7.002485 2.671144 4.076694 6.408787 8.320039 8.406825 9.575961 7.249179 6.863572 6.328154 7.349025 4.392770 8.204969 8.631253 7.400526 6.096894 4.779539 2.155367 3.769905 2.776444 5.034130 1.093097 8.312531 7.915587 7.972619 8.705439 7.491438 8.175766 10.351664 6.885401 3.073190 2.553619 3.222844 1.777762 1.778536 0.000000 5.032707 4.389251 6.469557 7.668727 5.564767 3.968447 4.091774 10.675848 9.475499 2.058253 2.436003 5.279116 6.267214 6.246640 8.434709 7.684728 3.365664 4.236801 7.887781 5.691647 8.286217 3.724826 8.748772 1.087196 5.036600 7.445110 9.592033 8.947643 9.890831 10.699668 8.788090 8.141914 8.248452 9.335432 8.625891 9.786345 8.698244 0.000000 5.715012 3.239843 6.363129 6.987224 4.620275 2.634645 2.610986 9.414209 8.230674 2.094570 3.162948 3.864077 5.614146 4.840516 7.117189 6.338161 2.850874 4.068438 7.644805 5.350468 7.870072 4.127673 8.751779 1.087697 3.570159 6.079925 8.297008 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7.398651 5.472757 6.651995 5.983166 8.769591 5.783880 2.014783 2.043955 3.734185 4.312375 4.579997 4.484168 5.808850 7.581617 6.690831 7.272221 9.341858 9.380442 8.801982 6.367721 5.021129 6.537609 3.456640 0.000000 9.623990 7.381652 7.511809 4.770867 7.153431 8.476873 7.308007 2.600383 2.617547 9.206414 9.718389 5.998624 5.551124 5.149939 3.382349 3.371722 8.032627 7.785140 6.962979 6.795674 5.755921 8.938420 8.175131 10.097791 6.154076 3.755423 2.171555 2.167756 1.079937 4.042047 4.060616 6.830718 6.184095 5.433071 9.034599 8.104102 8.497161 10.908897 9.645257 10.561234 5.089360 5.639160 0.000000 10.915294 9.556147 10.116246 7.623972 9.966646 10.392987 7.967676 2.019667 6.695070 10.568574 10.916083 7.946809 7.887291 5.883514 3.746734 5.889353 9.812925 9.657411 9.974655 9.110777 8.603522 10.394009 11.118957 11.219658 7.258718 5.071345 3.248834 5.571908 4.354053 1.088542 7.960115 10.213154 8.504946 8.589183 12.051650 11.262082 11.057933 11.751005 10.548667 11.984777 7.486294 5.557723 4.498098 0.000000 10.352928 8.356844 9.612627 7.268127 8.915084 9.027836 6.573055 2.096032 6.201476 9.446824 9.947481 6.709116 7.271847 4.553398 2.684469 4.945377 8.751505 8.822755 9.667826 8.471240 8.445557 9.592301 10.949926 9.933603 5.921233 3.944861 2.715908 4.953493 4.021604 1.091322 7.287327 9.831196 8.442497 8.593850 11.783848 11.221701 10.959297 10.496520 9.169402 10.665728 6.384331 4.155589 4.521269 1.788307 0.000000 9.246957 8.224685 8.746403 6.470601 8.758927 9.078964 6.482674 2.095930 6.207586 8.954271 9.229476 6.683372 6.523498 4.541313 2.683678 4.955141 8.283923 8.104273 8.782307 7.680607 7.469725 8.739777 9.933945 9.629274 5.871323 3.946745 2.716165 4.958342 4.021292 1.091312 7.297466 9.119893 7.275364 7.646211 10.827207 10.213052 9.801555 10.100518 9.002531 10.450518 6.340577 4.126557 4.518123 1.788304 1.788047 0.000000 8.370233 4.159296 5.726093 4.168909 3.465878 5.054132 5.656985 6.182470 2.097674 6.777626 7.675173 3.449715 4.314632 4.585922 4.939504 2.664562 5.501209 5.749139 5.565924 5.069658 5.320576 7.144819 6.992160 7.465412 4.533830 3.924827 4.935874 2.707955 4.014981 7.274972 1.091369 4.908742 6.212352 5.425253 7.368960 7.196913 7.695626 8.493405 7.154945 7.505167 2.590644 5.569827 4.529606 8.145740 7.260092 7.486767 0.000000 8.654473 5.328871 5.572310 3.976651 4.300854 6.399385 7.083042 6.696311 2.021184 7.740023 8.445842 4.851360 4.615860 5.925100 5.900725 3.740002 6.393530 6.303611 4.976607 5.287748 4.760336 7.689233 6.222300 8.631105 5.950638 5.066341 5.576181 3.246292 4.363837 7.964808 1.088474 4.179520 5.779935 4.553478 6.638256 6.179158 7.038862 9.623233 8.481760 8.651351 3.912822 6.894484 4.525167 8.715903 8.160274 8.174516 1.785728 0.000000 6.957428 3.885551 4.090176 2.518296 3.022094 5.146966 5.571579 6.201533 2.093911 6.078609 6.724709 3.408190 2.875090 4.596687 4.961683 2.693180 4.724347 4.569611 3.797616 3.586710 3.554216 5.954068 5.233307 7.064499 4.487074 3.947025 4.953984 2.719028 4.023375 7.298876 1.089576 3.216674 4.489271 3.722267 5.686626 5.462405 5.912019 8.009648 6.952793 7.200881 2.484869 5.574019 4.530225 8.168918 7.502693 7.295143 1.794008 1.785843 0.000000 C15H18ClN7O7S 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 0 457.7211999999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;10;11;12;13;14;15;16;3;4;5;6;7;8;9;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9444,1.0779,-2.5199;1.317,-1.5868,1.6187;2.2757,2.3877,.1587;-.4865,2.3032,.0107;1.2991,-.4519,2.5376;1.7462,-2.8987,2.0814;.1538,-3.1913,-.6179;-5.7281,.1661,-1.6217;-3.1542,1.4804,2.0535;3.2188,-1.9663,-.391;3.8734,-1.3166,-1.3664;-.2521,-1.6642,1.046;.2898,1.1541,-.2313;-1.8215,-2.0658,-.6369;-3.7788,-.9705,-1.1305;-2.486,-.3034,.7525;2.3199,-1.1484,.2151;2.3808,.0972,-.4033;1.5011,3.5729,.5347;1.5636,1.289,-.1399;.207,3.5359,-.2492;3.3786,-.0854,-1.3743;2.3629,4.7801,.249;3.5279,-3.3764,-.1407;-.5846,-2.3643,-.1028;-2.7354,-1.0633,-.3102;-4.6476,.0065,-.8483;-3.3615,.6771,1.0068;-4.4889,.8861,.2218;-5.9192,-.7299,-2.7391;-1.9819,1.2579,2.8735;1.2864,3.4756,1.6021;.4049,3.6207,-1.3237;-.4702,4.3284,.0686;3.3036,4.7111,.7997;1.8423,5.6873,.5668;2.583,4.8544,-.8191;4.2027,-3.691,-.9329;2.6093,-3.9581,-.1711;4.0081,-3.4867,.8304;-.8627,-.8561,1.2707;-2.0485,-2.6025,-1.4665;-5.1973,1.6746,.4288;-6.8484,-.4035,-3.2028;-6.0108,-1.7614,-2.395;-5.0933,-.6444,-3.4474;-2.0036,.2588,3.312;-2.0446,2.0103,3.6576;-1.0748,1.4014,2.2872; 0.1754730 0.0996186 0.0843267 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. One-electron integral symmetry used in STVInt NBasis= 806 RedAO= T EigKep= 1.23D-06 NBF= 806 NBsUse= 804 1.00D-06 EigRej= 7.01D-07 NBFU= 804 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 813 813 813 813 813 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2351.08780297223 -2351.08780297198 0.000000000248 -2351.08780297 2 2.343843425837e+03 -1.320437034992e+04 4.672624527478e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414160854 LenY= 1413459448 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. 1 Singlet-A 4.5388 273.16 0.0299 0.000 122 124 0.64241 123 124 -0.27841 -2350.92100443 2 Singlet-A 4.6367 267.40 0.1064 0.000 122 124 0.27952 123 124 0.64441 3 Singlet-A 5.0604 245.01 0.1573 0.000 122 125 -0.47375 123 125 0.50699 4 Singlet-A 5.0886 243.65 0.0907 0.000 122 125 0.52078 123 125 0.46097 5 Singlet-A 5.2506 236.13 0.1231 0.000 120 124 -0.17898 120 125 -0.25651 123 125 -0.11943 123 126 0.59781 6 Singlet-A 5.2659 235.45 0.0736 0.000 121 124 0.68328 7 Singlet-A 5.4856 226.02 0.0017 0.000 118 124 0.32582 118 125 0.37633 119 124 -0.33952 119 125 -0.29501 120 124 -0.13933 120 125 -0.10550 8 Singlet-A 5.5686 222.65 0.0123 0.000 117 124 -0.21082 122 126 0.59515 122 127 -0.26376 9 Singlet-A 5.5819 222.12 0.0308 0.000 117 124 0.34719 118 124 -0.18883 119 124 -0.20695 120 124 -0.10136 122 126 0.35792 122 127 0.34901 10 Singlet-A 5.6162 220.76 0.0628 0.000 118 124 0.29079 119 124 0.42347 120 124 -0.19835 122 127 0.36880 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-0.36819 -0.36628 -0.36439 -0.36292 -0.35733 -0.34833 -0.34522 -0.33722 -0.33460 -0.33164 -0.32568 -0.31288 -0.30533 -0.30038 -0.29483 -0.29346 -0.29020 -0.27566 -0.25212 -0.24853 -0.06026 -0.04237 -0.02546 -0.01889 -0.00449 0.00151 0.00508 0.00997 0.01318 0.01482 0.01899 0.02319 0.02740 0.02923 0.03154 0.03394 0.03804 0.04295 0.04412 0.04608 0.04957 0.05169 0.05432 0.05567 0.06205 0.06315 0.06657 0.07077 0.07250 0.07358 0.07485 0.07824 0.07975 0.08085 0.08554 0.08826 0.09371 0.09546 0.09998 0.10046 0.10178 0.10699 0.10899 0.11282 0.11480 0.11610 0.11777 0.12191 0.12603 0.12817 0.12968 0.13728 0.13818 0.14060 0.14154 0.14580 0.14736 0.15116 0.15180 0.15623 0.15664 0.15869 0.15937 0.16149 0.16322 0.16488 0.17146 0.17285 0.17419 0.17607 0.18129 0.18338 0.18541 0.18594 0.18916 0.19258 0.19558 0.19726 0.20225 0.20277 0.20493 0.20829 0.21037 0.21323 0.21549 0.21834 0.22094 0.22269 0.22499 0.22680 0.22970 0.23114 0.23597 0.23618 0.23732 0.24164 0.24357 0.24682 0.24996 0.25224 0.25413 0.25634 0.25996 0.26148 0.26483 0.26807 0.27010 0.27121 0.27265 0.27524 0.27886 0.28086 0.28357 0.28633 0.28890 0.29298 0.29451 0.29592 0.29848 0.30071 0.30356 0.30693 0.30814 0.31121 0.31268 0.31645 0.31842 0.31930 0.32357 0.32778 0.33015 0.33365 0.33513 0.33995 0.34090 0.34642 0.35135 0.35287 0.35569 0.35965 0.36116 0.36465 0.36716 0.37122 0.37424 0.37527 0.37900 0.38173 0.38378 0.38495 0.39170 0.39717 0.39840 0.40112 0.40272 0.40668 0.41117 0.41349 0.41547 0.41785 0.42298 0.42480 0.43040 0.43329 0.44187 0.44306 0.44502 0.44717 0.44839 0.45538 0.45953 0.46339 0.46593 0.47109 0.47248 0.47479 0.48540 0.48863 0.49604 0.49830 0.50508 0.50837 0.51715 0.52128 0.52749 0.53101 0.53341 0.53944 0.54683 0.55409 0.56276 0.56605 0.57283 0.57690 0.58043 0.58228 0.58901 0.59504 0.59742 0.59981 0.60544 0.61216 0.61463 0.62067 0.63351 0.63996 0.64891 0.64986 0.65338 0.65670 0.66322 0.66577 0.66858 0.67395 0.67797 0.68699 0.69399 0.69586 0.70267 0.70944 0.71265 0.72148 0.72520 0.73538 0.73695 0.73973 0.74361 0.74745 0.75173 0.75481 0.75960 0.76466 0.76889 0.76917 0.77623 0.77884 0.78260 0.79406 0.79997 0.80301 0.81608 0.82138 0.82883 0.83790 0.84092 0.84920 0.85221 0.86165 0.86525 0.86982 0.88204 0.88363 0.88667 0.89120 0.90629 0.90744 0.91316 0.91633 0.92004 0.92328 0.92780 0.93211 0.93745 0.93946 0.94365 0.95090 0.95509 0.96351 0.97126 0.97430 0.98566 0.98831 0.99349 0.99601 1.00244 1.00630 1.01495 1.01627 1.02319 1.02797 1.03892 1.04306 1.05030 1.05638 1.05907 1.06654 1.07031 1.07547 1.07845 1.08812 1.09430 1.10443 1.10975 1.12023 1.12463 1.14019 1.14730 1.15282 1.15951 1.16305 1.16873 1.17580 1.18154 1.18539 1.18930 1.19622 1.20210 1.21115 1.21862 1.22374 1.23224 1.23591 1.24224 1.24860 1.25475 1.26062 1.26661 1.27483 1.27736 1.28015 1.29036 1.29757 1.30560 1.30991 1.31308 1.32723 1.33145 1.33671 1.34691 1.35290 1.35810 1.36583 1.37121 1.37412 1.37973 1.39307 1.40023 1.41860 1.42600 1.44014 1.44286 1.44916 1.45001 1.45664 1.46644 1.47408 1.47980 1.48995 1.50192 1.51023 1.51840 1.52383 1.52619 1.53506 1.54621 1.54934 1.56402 1.57038 1.57523 1.57912 1.58640 1.59321 1.59423 1.60231 1.60353 1.60966 1.61609 1.62095 1.63377 1.63920 1.64991 1.65372 1.66117 1.66652 1.67557 1.67761 1.68656 1.68943 1.70112 1.70591 1.70961 1.71178 1.71232 1.71950 1.72759 1.73441 1.73962 1.74838 1.76003 1.76579 1.77718 1.78734 1.78999 1.79677 1.80795 1.81773 1.82018 1.82971 1.83796 1.84672 1.86286 1.86682 1.87898 1.88311 1.90164 1.90612 1.91296 1.91643 1.93050 1.93801 1.94689 1.95414 1.96478 1.97131 1.98786 1.99113 1.99513 1.99795 2.02417 2.02824 2.03271 2.04391 2.05049 2.05377 2.06328 2.07797 2.08289 2.08979 2.10717 2.10894 2.11699 2.12617 2.13470 2.14791 2.15049 2.15854 2.16185 2.17106 2.17737 2.19581 2.20015 2.21037 2.22514 2.23371 2.24042 2.24908 2.25328 2.26551 2.30293 2.31635 2.32427 2.33099 2.33944 2.34561 2.36238 2.36692 2.37498 2.39849 2.41080 2.42269 2.43615 2.44761 2.45523 2.46706 2.48166 2.48377 2.49119 2.49833 2.51084 2.51782 2.52962 2.53155 2.53755 2.54158 2.54244 2.55042 2.55217 2.56423 2.56883 2.57712 2.58607 2.59469 2.60349 2.61837 2.63793 2.65155 2.65521 2.66056 2.66470 2.67381 2.67757 2.68436 2.68952 2.69146 2.71075 2.73545 2.75154 2.75692 2.76082 2.76400 2.77425 2.78504 2.78928 2.79309 2.80599 2.80961 2.81938 2.82507 2.83596 2.84281 2.84697 2.85468 2.86180 2.86484 2.87554 2.88037 2.88547 2.89551 2.90096 2.90697 2.91552 2.93105 2.93927 2.94284 2.95439 2.95832 2.97355 2.98079 2.98714 2.99170 3.00038 3.00516 3.03258 3.04531 3.04950 3.05538 3.05945 3.06961 3.07772 3.09232 3.10780 3.11900 3.12656 3.12817 3.13832 3.14844 3.16678 3.17718 3.20684 3.21737 3.22519 3.24157 3.24418 3.27518 3.28531 3.30335 3.33533 3.34841 3.35042 3.37004 3.38761 3.40719 3.40762 3.42063 3.44445 3.46870 3.47474 3.51922 3.54953 3.55776 3.56250 3.58239 3.60010 3.61142 3.69999 3.70953 3.72820 3.73812 3.78041 3.79236 3.79962 3.80161 3.81665 3.82288 3.85366 3.86032 3.86965 3.89524 3.90926 3.93034 3.95372 3.96211 3.97681 3.98477 3.98899 4.00545 4.01318 4.02803 4.05414 4.06047 4.07573 4.08344 4.16473 4.18822 4.19066 4.28064 4.29533 4.32192 4.38597 4.40134 4.43669 4.55414 4.61011 4.68605 4.71544 4.74631 4.96258 4.96428 5.00229 5.04012 5.05296 5.07926 5.09426 5.10380 5.11521 5.12093 5.15785 5.17771 5.21982 5.27457 5.32255 5.33298 5.36601 5.37199 5.40143 5.42378 5.49382 5.67805 5.77037 5.82365 5.83485 5.84557 8.22793 9.80336 17.37668 17.44481 17.57967 23.62251 23.73283 23.81230 23.84846 23.88525 23.88626 23.90055 23.90974 23.91816 23.93745 23.94457 23.94949 23.96755 24.07803 24.10212 25.86065 26.16558 26.68561 35.48644 35.53640 35.54785 35.58784 35.60366 35.69334 35.73485 49.88391 49.92678 49.92861 49.94160 49.94918 49.97850 50.02252 189.34535 215.80051 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 Cl S O O O O O O O N N N N N N N 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 0.566622 0.496634 0.041707 0.250728 -0.251200 -0.093307 -0.316820 -0.214663 -0.209133 0.264126 0.076424 -0.391789 -0.370513 -0.419619 -0.189185 -0.138660 -0.714987 1.050991 0.134334 -0.707603 -0.241656 -1.442244 -0.632652 -0.257313 0.365456 -0.164227 0.408485 0.347019 -0.604225 -0.257351 -0.263804 0.210303 0.198852 0.210761 0.177276 0.174312 0.177152 0.200025 0.210350 0.205571 0.440225 0.398765 0.171765 0.184418 0.179265 0.179363 0.183800 0.183788 0.192435 -0.00000 -4.2651 5.8947 -1.6223 7.4546 -186.7920 -172.7828 -196.0286 10.4143 11.0355 10.0824 -1.5909 12.4183 -10.8275 10.4143 11.0355 10.0824 -112.1996 152.6819 -22.4580 37.5420 -62.7477 -40.2878 -83.0934 30.6491 -9.0889 -13.5967 -9992.6170 -4537.4149 -2514.3289 88.9906 599.5842 52.1210 105.5793 98.2708 76.4741 -2336.6269 -1989.2508 -1278.7814 73.8700 2.8278 112.5358 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 ALCAMI 2024-09-10T00:00:00.000 0 Electronic spectrum CONF58 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2351.087803 RMSD=4.777e-09 PG=C01 [X(C15H18Cl1N7O7S1)] 0 -4.0800394252 2.0479503053 1.3503836078 0 -1.1569746635 -1.7074134608 -1.5625885144 0 -1.7224819817 2.5684067711 -1.0674402095 0 0.9038967951 2.1780372598 -0.2871832698 0 -0.7719452035 -0.7950522466 -2.6358657875 0 -1.6946835238 -3.0234148849 -1.8759847653 0 -0.7383940049 -2.951452106 1.1219732835 0 5.2965251988 -0.2064071848 2.831337508 0 3.7520289727 0.6348020404 -1.5006921017 0 -3.4551008259 -1.432397536 0.0003355648 0 -4.174669426 -0.521981988 0.6751456999 0 0.2333261393 -1.8578675875 -0.6457988125 0 -0.0823162071 1.2065946654 -0.031633898 0 1.3510043926 -2.0964765681 1.3914305551 0 3.3239525599 -1.1717712493 2.1170079509 0 2.5567357225 -0.7500777452 -0.0956053159 0 -2.3325224447 -0.8720216342 -0.5193748126 0 -2.3101253766 0.4715519965 -0.1559339067 0 -0.7054503521 3.5477850111 -1.4582132952 0 -1.2731196466 1.4750943782 -0.4302355806 0 0.3838430075 3.5133765089 -0.4080756229 0 -3.4966723115 0.6147840255 0.5812739385 0 -1.397428374 4.8841814971 -1.5878951015 0 -3.9349528924 -2.8151632764 -0.0653794779 0 0.2125413056 -2.34395008 0.6518270156 0 2.4628926162 -1.3015390729 1.1110935393 0 4.3793831512 -0.38699602 1.8735023527 0 3.6136775833 0.0429571134 -0.3114265742 0 4.5819421309 0.2681876546 0.6595170546 0 5.1131938908 -0.8718073977 4.1007573435 0 2.7452208451 0.3948972587 -2.5130442348 0 -0.3024729348 3.2089377762 -2.416143087 0 -0.0063885861 3.8394292868 0.562695306 0 1.2309080959 4.1351995219 -0.697000007 0 -2.2087810867 4.820015175 -2.3163499081 0 -0.6829352149 5.6365514724 -1.9320456365 0 -1.8096234968 5.201463355 -0.62649552 0 -4.7955461073 -2.8762096761 0.5961701106 0 -3.1484447513 -3.4865230432 0.2719132587 0 -4.2247446242 -3.0617998549 -1.0856039437 0 1.0001815068 -1.1937080974 -0.8632557772 0 1.3182495542 -2.476107139 2.3309026424 0 5.4365158988 0.9048581553 0.4845342093 0 5.9727447458 -0.5740049973 4.6985953244 0 5.1011747588 -1.9552173662 3.9701318046 0 4.1887501067 -0.5429470313 4.5784775042 0 2.6895234115 -0.6677218 -2.7555818072 0 3.0842351575 0.9577252437 -3.380840184 0 1.7758972062 0.765185853 -2.1806676758 Gaussian 16 10-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C15H18ClN7O7S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 457.7211999999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;10;11;12;13;14;15;16;3;4;5;6;7;8;9;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.08,2.048,1.3504;-1.157,-1.7074,-1.5626;-1.7225,2.5684,-1.0674;.9039,2.178,-.2872;-.7719,-.7951,-2.6359;-1.6947,-3.0234,-1.876;-.7384,-2.9515,1.122;5.2965,-.2064,2.8313;3.752,.6348,-1.5007;-3.4551,-1.4324,.0003;-4.1747,-.522,.6751;.2333,-1.8579,-.6458;-.0823,1.2066,-.0316;1.351,-2.0965,1.3914;3.324,-1.1718,2.117;2.5567,-.7501,-.0956;-2.3325,-.872,-.5194;-2.3101,.4716,-.1559;-.7055,3.5478,-1.4582;-1.2731,1.4751,-.4302;.3838,3.5134,-.4081;-3.4967,.6148,.5813;-1.3974,4.8842,-1.5879;-3.935,-2.8152,-.0654;.2125,-2.3439,.6518;2.4629,-1.3015,1.1111;4.3794,-.387,1.8735;3.6137,.043,-.3114;4.5819,.2682,.6595;5.1132,-.8718,4.1008;2.7452,.3949,-2.513;-.3025,3.2089,-2.4161;-.0064,3.8394,.5627;1.2309,4.1352,-.697;-2.2088,4.82,-2.3163;-.6829,5.6366,-1.932;-1.8096,5.2015,-.6265;-4.7955,-2.8762,.5962;-3.1484,-3.4865,.2719;-4.2247,-3.0618,-1.0856;1.0002,-1.1937,-.8633;1.3182,-2.4761,2.3309;5.4365,.9049,.4845;5.9727,-.574,4.6986;5.1012,-1.9552,3.9701;4.1887,-.5429,4.5785;2.6895,-.6677,-2.7556;3.0842,.9577,-3.3808;1.7759,.7652,-2.1807; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point CONF58 octanol Redundant internal coordinates found in file. (old form). 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 35 32 16 16 16 16 16 16 16 14 14 14 14 14 14 14 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 34.9688527 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 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 0 0 0 0 2 2 2 2 2 2 2 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 14.2400000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1573 A 1387 A 1387 2027 1573 123 123 3836.8728036782 49 49 49 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0649395564 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.579648 0.000000 3.416844 4.341383 0.000000 5.247682 4.579364 2.767500 0.000000 5.909005 1.460334 3.830971 4.142948 0.000000 6.466693 1.455750 5.650043 6.027604 2.528728 0.000000 6.017706 2.988263 6.019203 5.567271 4.332729 3.147606 0.000000 9.756809 7.950300 8.495088 5.891174 8.189209 8.886586 6.846711 0.000000 8.453811 5.439496 5.822096 3.459196 4.878467 6.571915 6.316921 4.675423 0.000000 3.784970 2.792803 4.488713 5.667342 3.815113 3.025059 3.308488 9.279471 7.646510 0.000000 2.658844 3.939440 4.312810 5.831639 4.755617 4.349226 4.232017 9.718656 8.300902 1.342387 0.000000 6.151852 1.672147 4.857455 4.106921 2.469922 2.566920 2.294599 6.360329 4.396079 3.768688 4.791650 0.000000 4.312730 3.462680 2.370141 1.407701 3.356218 4.888184 4.364699 6.255007 4.145755 4.282637 4.498319 3.141299 0.000000 6.831852 3.894555 6.103565 4.614013 4.734948 4.561955 2.273582 4.605739 4.646415 5.047256 5.790092 2.335903 3.871666 0.000000 8.110081 5.822804 7.042453 4.781006 6.285547 6.675274 4.545329 2.309380 4.066289 7.106602 7.663584 4.201881 4.677174 2.296534 0.000000 7.346198 4.106114 5.501682 3.367853 4.187489 5.139297 4.145652 4.045864 2.306705 6.051194 6.779226 2.632137 3.285918 2.340481 2.379518 0.000000 3.882789 1.779912 3.536817 4.453221 2.630753 2.622160 3.091812 8.358988 6.344704 1.358051 2.223266 2.751628 3.101929 4.326527 6.247886 4.909103 0.000000 2.808313 2.838366 2.360714 3.641326 3.181249 3.943620 3.977480 8.200278 6.211662 2.227198 2.270314 3.483577 2.349228 4.732122 6.293617 5.018202 1.392042 0.000000 4.639566 5.275593 1.465005 2.416096 4.500169 6.658362 6.992748 8.277555 5.325072 5.872832 5.757578 5.546386 2.811512 6.648847 7.161879 5.565086 4.802444 3.705958 0.000000 3.373065 3.379951 1.342866 2.292159 3.204613 4.743890 4.721186 7.524994 5.206159 3.660593 3.691771 3.663943 1.284129 4.791723 5.884507 4.441977 2.576671 1.468918 2.382233 0.000000 5.016562 5.564501 2.400903 1.438124 4.986126 7.014604 6.737542 6.961683 4.563406 6.274151 6.183650 5.378609 2.383329 5.970266 6.080370 4.795429 5.159723 4.071086 1.513451 2.626901 0.000000 1.727950 3.932294 3.111696 4.750051 4.445421 4.745711 4.540759 9.113587 7.541794 2.128420 1.326925 4.640323 3.519051 5.613133 7.216036 6.242176 2.185695 1.404238 4.533533 2.589879 4.943587 0.000000 4.886112 6.596028 2.395693 3.783010 5.808887 7.918424 8.317143 9.500143 6.676956 6.830495 6.485447 7.000152 4.204297 8.072165 8.525978 7.043239 5.928744 4.728089 1.510499 3.602430 2.538505 5.228755 0.000000 5.067081 3.344534 5.906097 6.956703 4.548941 2.887987 3.412678 10.020817 8.547051 1.465134 2.421678 4.316000 5.569424 5.529932 7.755982 6.812306 2.559237 3.667528 7.270267 5.062093 7.669410 3.517782 8.248454 0.000000 6.180859 2.680371 5.552607 4.669912 3.765265 3.238674 1.222446 5.930114 5.102379 3.834966 4.750550 1.385836 3.627730 1.379984 3.633406 2.931609 3.164749 3.865666 6.325150 4.238295 5.954915 4.745245 7.736552 4.235344 0.000000 7.354339 4.518490 6.102446 4.061169 4.975983 5.401197 3.601467 3.491135 3.497530 6.022753 6.697387 2.892601 3.751619 1.395281 1.330461 1.330052 5.083200 5.246991 6.336851 4.903384 5.460195 6.282469 7.774944 6.678890 2.522227 0.000000 8.818415 6.648419 7.390285 4.829800 6.858359 7.609444 5.773463 1.338361 3.580898 8.122854 8.638640 5.069530 5.106450 3.510811 1.337573 2.707629 7.142184 7.043099 7.241434 6.381644 6.031819 8.043983 8.552084 8.876004 4.762849 2.256234 0.000000 8.122493 5.233386 5.951811 3.449937 5.033782 6.326862 5.473723 3.573671 1.335580 7.227828 7.870885 3.892520 3.884933 3.549167 2.730714 1.338884 6.019778 5.941323 5.679243 5.093714 4.741833 7.188948 7.083644 8.075346 4.265315 2.270581 2.354799 0.000000 8.869880 6.463429 6.929585 4.251092 6.376060 7.527247 6.235858 2.335096 2.343004 8.241394 8.792204 5.013424 4.807661 4.070171 2.404225 2.389254 7.106313 6.943120 6.572447 6.076671 5.412489 8.086425 7.881062 9.086805 5.090676 2.675506 1.394294 1.389603 0.000000 10.030208 8.490391 9.234273 6.802482 8.945549 9.311179 6.887609 1.444920 5.958093 9.515429 9.905635 6.878606 6.956273 4.795241 2.688238 4.915257 8.762666 8.661969 9.181044 8.174524 7.869318 9.419475 10.386548 10.149004 6.170796 4.018315 2.394616 4.748969 3.663871 0.000000 8.015163 4.533234 5.174387 3.394778 3.715040 5.639455 6.045410 5.952574 1.447782 6.935422 7.673989 3.856316 3.848534 4.836911 4.922069 2.681512 5.600293 5.578384 4.791712 4.653169 4.442062 6.970250 6.178278 7.805144 4.892051 4.011481 4.745907 2.392739 3.668071 7.138222 0.000000 5.459361 5.062533 2.060511 2.655288 4.037402 6.408763 7.117492 8.399370 4.889091 6.109045 6.202397 5.393859 3.121495 6.736396 7.272622 5.406827 4.936908 4.078296 1.093086 2.809305 2.143839 5.090879 2.165956 7.416926 6.364923 6.358698 7.297368 5.457976 6.478056 9.404888 4.149295 0.000000 4.519345 6.050466 2.686599 2.076328 5.682894 7.476371 6.853079 7.045312 5.352841 6.324715 6.033997 5.828989 2.700150 6.145266 6.214434 5.297786 5.364657 4.143215 2.158197 2.860175 1.095896 4.751922 2.766141 7.753173 6.187896 5.729542 6.230239 5.318098 5.815146 7.805367 5.375531 3.059193 0.000000 6.062553 6.370821 3.363715 2.026171 5.663745 7.822714 7.576770 6.915776 4.388024 7.310478 7.265837 6.075742 3.277804 6.573413 6.361086 5.097590 6.148321 5.123864 2.161940 3.662988 1.089798 6.031362 2.874512 8.682892 6.695953 5.860471 6.080348 4.751074 5.293708 7.947373 4.425045 2.482876 1.790312 0.000000 4.962951 6.654455 2.620306 4.559203 5.804789 7.872586 8.624373 10.396789 7.328886 6.783289 6.430451 7.304023 4.774787 8.617283 9.282635 7.659490 5.970236 4.856624 2.148248 3.952390 3.474265 5.266769 1.092271 8.145090 8.123748 8.428839 9.384654 7.793653 8.699933 11.277740 6.645487 2.497907 3.755128 3.862995 0.000000 5.932345 7.368516 3.352866 4.145471 6.470611 8.719048 9.115038 9.622054 6.698692 7.835116 7.544348 7.659000 4.857656 8.659222 8.877119 7.393038 6.861363 5.699082 2.141955 4.463348 2.822831 6.281086 1.093161 9.246164 8.436035 8.203294 8.740274 7.237098 7.953267 10.599460 6.290052 2.504478 3.148189 2.728038 1.772746 0.000000 4.359757 7.002485 2.671144 4.076694 6.408787 8.320039 8.406825 9.575961 7.249179 6.863572 6.328154 7.349025 4.392770 8.204969 8.631253 7.400526 6.096894 4.779539 2.155367 3.769905 2.776444 5.034130 1.093097 8.312531 7.915587 7.972619 8.705439 7.491438 8.175766 10.351664 6.885401 3.073190 2.553619 3.222844 1.777762 1.778536 0.000000 5.032707 4.389251 6.469557 7.668727 5.564767 3.968447 4.091774 10.675848 9.475499 2.058253 2.436003 5.279116 6.267214 6.246640 8.434709 7.684728 3.365664 4.236801 7.887781 5.691647 8.286217 3.724826 8.748772 1.087196 5.036600 7.445110 9.592033 8.947643 9.890831 10.699668 8.788090 8.141914 8.248452 9.335432 8.625891 9.786345 8.698244 0.000000 5.715012 3.239843 6.363129 6.987224 4.620275 2.634645 2.610986 9.414209 8.230674 2.094570 3.162948 3.864077 5.614146 4.840516 7.117189 6.338161 2.850874 4.068438 7.644805 5.350468 7.870072 4.127673 8.751779 1.087697 3.570159 6.079925 8.297008 7.650086 8.602730 9.473725 7.586614 7.755927 7.976631 8.843539 8.751037 9.703951 8.836328 1.786216 0.000000 5.662554 3.387195 6.161240 7.375387 4.411721 2.650921 4.127979 10.684113 8.801482 2.103941 3.090861 4.638672 6.040675 6.177097 8.414972 7.232747 2.948940 4.124879 7.497392 5.452064 8.057982 4.101931 8.448943 1.088883 4.819075 7.255928 9.483770 8.466388 9.575594 10.903738 7.909915 7.515098 8.254598 9.039467 8.228114 9.429856 8.621201 1.785671 1.783722 0.000000 6.420062 2.325141 4.648451 3.421958 2.538012 3.411121 3.170717 5.751813 3.364883 4.544481 5.440310 1.037527 2.761313 2.453911 3.779202 1.791356 3.365806 3.772470 5.073944 3.532409 4.769036 5.057569 6.573764 5.255595 2.058861 2.459513 4.422627 2.943504 4.157522 6.454604 2.879346 4.846819 5.327194 5.336491 6.969490 7.115310 6.989226 6.208961 4.874085 5.553293 0.000000 7.111261 4.677275 6.800140 5.356036 5.644789 5.203385 2.432539 4.607456 5.502923 5.413478 6.060717 3.228007 4.594067 1.013805 2.402059 3.225053 4.901562 5.295107 7.398651 5.472757 6.651995 5.983166 8.769591 5.783880 2.014783 2.043955 3.734185 4.312375 4.579997 4.484168 5.808850 7.581617 6.690831 7.272221 9.341858 9.380442 8.801982 6.367721 5.021129 6.537609 3.456640 0.000000 9.623990 7.381652 7.511809 4.770867 7.153431 8.476873 7.308007 2.600383 2.617547 9.206414 9.718389 5.998624 5.551124 5.149939 3.382349 3.371722 8.032627 7.785140 6.962979 6.795674 5.755921 8.938420 8.175131 10.097791 6.154076 3.755423 2.171555 2.167756 1.079937 4.042047 4.060616 6.830718 6.184095 5.433071 9.034599 8.104102 8.497161 10.908897 9.645257 10.561234 5.089360 5.639160 0.000000 10.915294 9.556147 10.116246 7.623972 9.966646 10.392987 7.967676 2.019667 6.695070 10.568574 10.916083 7.946809 7.887291 5.883514 3.746734 5.889353 9.812925 9.657411 9.974655 9.110777 8.603522 10.394009 11.118957 11.219658 7.258718 5.071345 3.248834 5.571908 4.354053 1.088542 7.960115 10.213154 8.504946 8.589183 12.051650 11.262082 11.057933 11.751005 10.548667 11.984777 7.486294 5.557723 4.498098 0.000000 10.352928 8.356844 9.612627 7.268127 8.915084 9.027836 6.573055 2.096032 6.201476 9.446824 9.947481 6.709116 7.271847 4.553398 2.684469 4.945377 8.751505 8.822755 9.667826 8.471240 8.445557 9.592301 10.949926 9.933603 5.921233 3.944861 2.715908 4.953493 4.021604 1.091322 7.287327 9.831196 8.442497 8.593850 11.783848 11.221701 10.959297 10.496520 9.169402 10.665728 6.384331 4.155589 4.521269 1.788307 0.000000 9.246957 8.224685 8.746403 6.470601 8.758927 9.078964 6.482674 2.095930 6.207586 8.954271 9.229476 6.683372 6.523498 4.541313 2.683678 4.955141 8.283923 8.104273 8.782307 7.680607 7.469725 8.739777 9.933945 9.629274 5.871323 3.946745 2.716165 4.958342 4.021292 1.091312 7.297466 9.119893 7.275364 7.646211 10.827207 10.213052 9.801555 10.100518 9.002531 10.450518 6.340577 4.126557 4.518123 1.788304 1.788047 0.000000 8.370233 4.159296 5.726093 4.168909 3.465878 5.054132 5.656985 6.182470 2.097674 6.777626 7.675173 3.449715 4.314632 4.585922 4.939504 2.664562 5.501209 5.749139 5.565924 5.069658 5.320576 7.144819 6.992160 7.465412 4.533830 3.924827 4.935874 2.707955 4.014981 7.274972 1.091369 4.908742 6.212352 5.425253 7.368960 7.196913 7.695626 8.493405 7.154945 7.505167 2.590644 5.569827 4.529606 8.145740 7.260092 7.486767 0.000000 8.654473 5.328871 5.572310 3.976651 4.300854 6.399385 7.083042 6.696311 2.021184 7.740023 8.445842 4.851360 4.615860 5.925100 5.900725 3.740002 6.393530 6.303611 4.976607 5.287748 4.760336 7.689233 6.222300 8.631105 5.950638 5.066341 5.576181 3.246292 4.363837 7.964808 1.088474 4.179520 5.779935 4.553478 6.638256 6.179158 7.038862 9.623233 8.481760 8.651351 3.912822 6.894484 4.525167 8.715903 8.160274 8.174516 1.785728 0.000000 6.957428 3.885551 4.090176 2.518296 3.022094 5.146966 5.571579 6.201533 2.093911 6.078609 6.724709 3.408190 2.875090 4.596687 4.961683 2.693180 4.724347 4.569611 3.797616 3.586710 3.554216 5.954068 5.233307 7.064499 4.487074 3.947025 4.953984 2.719028 4.023375 7.298876 1.089576 3.216674 4.489271 3.722267 5.686626 5.462405 5.912019 8.009648 6.952793 7.200881 2.484869 5.574019 4.530225 8.168918 7.502693 7.295143 1.794008 1.785843 0.000000 C15H18ClN7O7S 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 0 457.7211999999998 AuxInfo=1/0/N:17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;1;10;11;12;13;14;15;16;3;4;5;6;7;8;9;2;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nCl0S0O0O0O0O0O0O0O0N0N0N0N0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.9444,1.0779,-2.5199;1.317,-1.5868,1.6187;2.2757,2.3877,.1587;-.4865,2.3032,.0107;1.2991,-.4519,2.5376;1.7462,-2.8987,2.0814;.1538,-3.1913,-.6179;-5.7281,.1661,-1.6217;-3.1542,1.4804,2.0535;3.2188,-1.9663,-.391;3.8734,-1.3166,-1.3664;-.2521,-1.6642,1.046;.2898,1.1541,-.2313;-1.8215,-2.0658,-.6369;-3.7788,-.9705,-1.1305;-2.486,-.3034,.7525;2.3199,-1.1484,.2151;2.3808,.0972,-.4033;1.5011,3.5729,.5347;1.5636,1.289,-.1399;.207,3.5359,-.2492;3.3786,-.0854,-1.3743;2.3629,4.7801,.249;3.5279,-3.3764,-.1407;-.5846,-2.3643,-.1028;-2.7354,-1.0633,-.3102;-4.6476,.0065,-.8483;-3.3615,.6771,1.0068;-4.4889,.8861,.2218;-5.9192,-.7299,-2.7391;-1.9819,1.2579,2.8735;1.2864,3.4756,1.6021;.4049,3.6207,-1.3237;-.4702,4.3284,.0686;3.3036,4.7111,.7997;1.8423,5.6873,.5668;2.583,4.8544,-.8191;4.2027,-3.691,-.9329;2.6093,-3.9581,-.1711;4.0081,-3.4867,.8304;-.8627,-.8561,1.2707;-2.0485,-2.6025,-1.4665;-5.1973,1.6746,.4288;-6.8484,-.4035,-3.2028;-6.0108,-1.7614,-2.395;-5.0933,-.6444,-3.4474;-2.0036,.2588,3.312;-2.0446,2.0103,3.6576;-1.0748,1.4014,2.2872; 0.1754730 0.0996186 0.0843267 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. One-electron integral symmetry used in STVInt NBasis= 1387 RedAO= T EigKep= 1.09D-06 NBF= 1387 NBsUse= 1384 1.00D-06 EigRej= 8.61D-07 NBFU= 1384 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1517 1517 1517 1517 1517 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -2351.09300369496 -2351.24942527229 -0.156421577330 -2351.24550821364 0.003917058650 -2351.25248236044 -0.006974146797 -2351.25265120925 -0.000168848813 -2351.25267152817 -0.000020318913 -2351.25267511897 -0.000003590808 -2351.25267541032 -0.000000291346 -2351.25267543602 -0.000000025704 -2351.25267543891 -0.000000002886 -2351.25267543895 -0.000000000044 -2351.25267543932 -0.000000000369 -2351.25267543920 0.000000000125 -2351.25267543955 -0.000000000349 -2351.25267544 14 2.343178183793e+03 -1.320501923724e+04 4.673773784379e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1410602338 LenY= 1408126436 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. PT90991.500S 2024-09-10T09:39:36.000 -101.57424 -89.08769 -19.18119 -19.17763 -19.17596 -19.17502 -19.14872 -19.14812 -19.12215 -14.43290 -14.37373 -14.36989 -14.36802 -14.36511 -14.32738 -14.32290 -10.33902 -10.30559 -10.29124 -10.28957 -10.28864 -10.27403 -10.26323 -10.24158 -10.22636 -10.22190 -10.21836 -10.21721 -10.20904 -10.17976 -10.16548 -9.48889 -8.14144 -7.25304 -7.24394 -7.24364 -6.10537 -6.10401 -6.10340 -1.14604 -1.12104 -1.09924 -1.09340 -1.09296 -1.08639 -1.07039 -1.03567 -1.02051 -0.95649 -0.93197 -0.91107 -0.90283 -0.89324 -0.84178 -0.83172 -0.80490 -0.78908 -0.74481 -0.73932 -0.72293 -0.70384 -0.70272 -0.69057 -0.66871 -0.65455 -0.63046 -0.62335 -0.59504 -0.58428 -0.57332 -0.56720 -0.56065 -0.55635 -0.53994 -0.52891 -0.51928 -0.51572 -0.50443 -0.50191 -0.49898 -0.49203 -0.48836 -0.48312 -0.47974 -0.47783 -0.47284 -0.46158 -0.45883 -0.45670 -0.43981 -0.43763 -0.43320 -0.42504 -0.41984 -0.41445 -0.41133 -0.40144 -0.40053 -0.38750 -0.38321 -0.37622 -0.37419 -0.37074 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0.60180 0.60330 0.60647 0.60988 0.61252 0.61647 0.62346 0.62465 0.62670 0.63319 0.63446 0.63859 0.64152 0.64504 0.64643 0.65232 0.65378 0.65718 0.66281 0.66393 0.66610 0.67134 0.67353 0.67935 0.68149 0.68747 0.69021 0.69162 0.69523 0.69912 0.70197 0.70358 0.70464 0.70951 0.71354 0.71765 0.72145 0.72467 0.72532 0.73133 0.73635 0.73839 0.73959 0.74062 0.74971 0.75315 0.75579 0.75777 0.76116 0.76369 0.76891 0.77176 0.77606 0.77920 0.78365 0.78532 0.78864 0.79370 0.79725 0.80007 0.80175 0.80925 0.81185 0.81562 0.81904 0.82118 0.82623 0.82849 0.83225 0.83431 0.83769 0.84252 0.84930 0.85309 0.86045 0.86307 0.86395 0.86638 0.87008 0.87219 0.87290 0.87763 0.87985 0.88473 0.88948 0.89225 0.89329 0.89803 0.90090 0.90911 0.91219 0.91888 0.92317 0.92676 0.92978 0.93393 0.94109 0.94965 0.95236 0.95664 0.96000 0.96237 0.96609 0.96705 0.97107 0.97562 0.98216 0.98550 0.98674 0.98993 0.99411 0.99984 1.00393 1.00655 1.01657 1.01715 1.01848 1.03022 1.03311 1.03632 1.03955 1.04123 1.04259 1.04751 1.04970 1.05656 1.05857 1.06788 1.07053 1.07245 1.07813 1.07886 1.08283 1.08983 1.09180 1.09487 1.09551 1.09767 1.10295 1.10775 1.11081 1.11388 1.11842 1.11998 1.12285 1.12602 1.12781 1.13166 1.13557 1.14027 1.14436 1.15067 1.15157 1.15676 1.15944 1.16174 1.16437 1.16686 1.17349 1.17545 1.18021 1.18298 1.18762 1.18980 1.19052 1.19375 1.19772 1.20034 1.20369 1.20654 1.21278 1.21501 1.22020 1.22372 1.23330 1.23705 1.24054 1.24148 1.24440 1.24864 1.24898 1.25152 1.25444 1.25838 1.26411 1.26861 1.27041 1.27353 1.27610 1.28185 1.28403 1.28814 1.29164 1.29408 1.29886 1.30326 1.31081 1.31268 1.31374 1.31892 1.32364 1.32603 1.33257 1.33514 1.34004 1.34507 1.35119 1.35216 1.35450 1.36047 1.36415 1.36696 1.37005 1.37548 1.37997 1.38684 1.39401 1.39513 1.39779 1.40205 1.40257 1.40759 1.41075 1.41386 1.41783 1.42471 1.43222 1.43645 1.43719 1.44312 1.44861 1.45257 1.45787 1.46227 1.46732 1.47162 1.47579 1.47973 1.48241 1.48798 1.49722 1.49983 1.50137 1.50592 1.51293 1.51332 1.51667 1.52434 1.52602 1.52868 1.53371 1.53899 1.54402 1.55220 1.55758 1.56078 1.56654 1.57773 1.58347 1.58455 1.59856 1.60287 1.60770 1.61369 1.61628 1.62301 1.62813 1.63579 1.63802 1.64231 1.65161 1.65731 1.66261 1.66506 1.67286 1.68128 1.68399 1.68830 1.69614 1.70129 1.71125 1.72036 1.72615 1.72681 1.73432 1.73969 1.74692 1.75221 1.76336 1.76950 1.77568 1.78495 1.78739 1.79819 1.79880 1.81733 1.81793 1.82722 1.83391 1.84086 1.84583 1.85324 1.85717 1.86175 1.86929 1.88129 1.88845 1.89483 1.90432 1.90718 1.91590 1.92389 1.93811 1.93996 1.94123 1.94885 1.95296 1.95867 1.96427 1.96908 1.97807 1.98081 1.98333 1.98973 1.99682 2.00274 2.00681 2.01481 2.01608 2.02144 2.02556 2.02843 2.03049 2.03736 2.04731 2.05899 2.06115 2.06454 2.06549 2.07492 2.08045 2.08691 2.09943 2.10357 2.10778 2.11339 2.11547 2.12500 2.12918 2.13184 2.13981 2.14664 2.15057 2.15533 2.16513 2.17085 2.17646 2.18032 2.18871 2.19558 2.20049 2.20562 2.21246 2.21710 2.22054 2.23252 2.23595 2.24132 2.25134 2.25255 2.25912 2.27306 2.27951 2.28047 2.29448 2.29754 2.31470 2.31622 2.32821 2.33156 2.33738 2.34284 2.34893 2.35745 2.35945 2.36159 2.38374 2.39172 2.39308 2.39761 2.41295 2.42327 2.42927 2.43487 2.45579 2.45669 2.46622 2.47626 2.47951 2.48210 2.50540 2.50913 2.52210 2.53240 2.53779 2.55838 2.56737 2.57500 2.58318 2.60021 2.60693 2.61223 2.62206 2.62766 2.62983 2.64437 2.66059 2.66506 2.67134 2.67987 2.70913 2.72387 2.73437 2.74595 2.75634 2.76040 2.76699 2.77583 2.78448 2.78856 2.79308 2.80194 2.81463 2.81926 2.82483 2.83427 2.84103 2.84956 2.85129 2.85657 2.86463 2.87434 2.87898 2.88563 2.89379 2.89776 2.90321 2.91293 2.91704 2.92441 2.92861 2.93289 2.93640 2.93999 2.94288 2.94633 2.95133 2.96104 2.96700 2.97279 2.97458 2.97931 2.97989 2.98870 2.99615 3.00262 3.00840 3.01765 3.02131 3.02384 3.02987 3.03564 3.04498 3.04809 3.05016 3.05679 3.06231 3.06566 3.07094 3.07846 3.08307 3.09784 3.10497 3.10924 3.11745 3.12359 3.12943 3.13763 3.14335 3.14836 3.15949 3.16375 3.17095 3.18115 3.18533 3.19939 3.21112 3.21302 3.22679 3.23189 3.24162 3.24842 3.26036 3.26197 3.27476 3.27768 3.28326 3.28481 3.29452 3.30506 3.30858 3.31038 3.31729 3.32362 3.33013 3.33786 3.33976 3.34351 3.35416 3.35960 3.36474 3.36552 3.37337 3.38046 3.38882 3.39809 3.40686 3.41420 3.41559 3.41954 3.42175 3.43876 3.44733 3.45060 3.46314 3.46438 3.48328 3.48473 3.48968 3.49841 3.51001 3.51564 3.52983 3.53455 3.53815 3.54331 3.55180 3.55263 3.56353 3.56945 3.57900 3.58292 3.59170 3.59623 3.60027 3.60151 3.60445 3.60878 3.61323 3.62165 3.62878 3.63215 3.63490 3.64540 3.64812 3.65163 3.65763 3.67103 3.67436 3.67965 3.68251 3.69044 3.69771 3.70278 3.71160 3.71518 3.71744 3.72065 3.73580 3.74100 3.74280 3.75394 3.76044 3.76581 3.77827 3.78725 3.80196 3.81085 3.81300 3.81566 3.82144 3.83350 3.83703 3.84323 3.84721 3.86098 3.87219 3.87575 3.88493 3.88986 3.89443 3.89937 3.90858 3.92798 3.93076 3.93803 3.94532 3.95275 3.95809 3.97142 3.97632 3.97989 3.98902 4.00763 4.01271 4.01834 4.02917 4.03477 4.05207 4.06049 4.07253 4.07687 4.09590 4.10843 4.11952 4.12660 4.13889 4.14592 4.14834 4.16073 4.17163 4.17447 4.17895 4.19695 4.20342 4.20920 4.21798 4.22180 4.22721 4.23744 4.24278 4.24597 4.25120 4.26451 4.26975 4.28782 4.29184 4.29747 4.29918 4.30651 4.31110 4.31657 4.32770 4.32883 4.33497 4.34310 4.34756 4.35271 4.35594 4.36414 4.36794 4.37144 4.38327 4.39644 4.40147 4.40710 4.41890 4.42607 4.43166 4.43707 4.44306 4.44693 4.46445 4.46957 4.47482 4.48313 4.49051 4.49364 4.49436 4.50799 4.50911 4.51931 4.52186 4.53068 4.53691 4.54652 4.55367 4.55729 4.56221 4.56602 4.57392 4.58127 4.58914 4.58971 4.61995 4.62296 4.62745 4.63687 4.64810 4.66120 4.66535 4.67092 4.69501 4.69989 4.70318 4.71259 4.72254 4.73388 4.73727 4.75722 4.78038 4.79156 4.79727 4.81166 4.81751 4.82056 4.84449 4.86009 4.88905 4.90063 4.91917 4.94096 4.95237 4.96837 4.97451 4.99527 5.01048 5.02177 5.02711 5.04048 5.04563 5.05483 5.07064 5.07609 5.08216 5.09898 5.10950 5.11487 5.12369 5.13789 5.14358 5.16397 5.16810 5.17272 5.18118 5.18780 5.20769 5.20941 5.21879 5.22948 5.23790 5.24801 5.25094 5.26548 5.27692 5.27923 5.29180 5.30228 5.31549 5.31699 5.34210 5.35330 5.36866 5.37459 5.39135 5.39961 5.41525 5.42762 5.43357 5.44150 5.44730 5.45801 5.47268 5.48801 5.50556 5.51448 5.52232 5.53710 5.54669 5.55311 5.56647 5.58910 5.60117 5.62048 5.62481 5.63402 5.64900 5.66470 5.66989 5.67792 5.68753 5.69388 5.70410 5.71934 5.74000 5.75623 5.77010 5.77485 5.78952 5.79472 5.79681 5.80338 5.80511 5.81112 5.83123 5.84978 5.85025 5.86539 5.87321 5.88059 5.89227 5.90527 5.91191 5.92486 5.94748 5.95154 5.96573 5.99263 5.99326 6.00018 6.02027 6.02391 6.05697 6.11355 6.14113 6.19561 6.19899 6.26779 6.27740 6.29974 6.32238 6.33971 6.36333 6.38206 6.39713 6.46034 6.50950 6.56016 6.57203 6.58922 6.64835 6.66540 6.70244 6.84493 6.87797 6.88064 6.94969 7.00836 7.12063 7.14865 7.15462 7.18657 7.21178 7.22656 7.25201 7.26226 7.26785 7.27831 7.28727 7.29409 7.30067 7.32589 7.32950 7.35126 7.35394 7.35612 7.36153 7.38780 7.39040 7.39756 7.40745 7.42050 7.43906 7.45146 7.46193 7.48146 7.48512 7.51247 7.54088 7.56517 7.59645 7.59923 7.62268 7.63720 7.64807 7.66302 7.66911 7.69320 7.69487 7.78625 7.82807 7.85676 7.88754 7.93418 7.94005 7.94628 7.94744 7.95374 7.96047 7.97954 8.00518 8.01544 8.03326 8.07394 8.08176 8.10085 8.11305 8.14898 8.16115 8.16785 8.18808 8.21632 8.23205 8.29061 8.29557 8.36156 8.38594 8.43592 8.48121 8.52509 8.54994 8.57725 8.60971 8.62254 8.64792 9.23624 10.09820 10.17367 10.32011 10.32843 10.39041 10.40195 10.45684 10.46434 10.48749 10.49233 10.52676 10.56557 10.57340 10.58900 10.63161 10.66922 10.68028 10.72592 10.73615 10.76349 10.76826 10.79892 10.92730 10.95637 10.99262 11.05213 11.10759 11.11975 11.17690 11.21738 11.29098 11.41835 11.47026 11.51858 11.71440 12.20129 14.35941 14.37732 14.40143 14.40901 14.41573 14.42016 14.43578 14.44499 14.45457 14.46362 14.46815 14.47641 14.48108 14.48429 14.49516 14.50275 14.52325 14.53013 14.53335 14.54340 14.54777 14.58885 14.67378 14.68469 14.79245 14.87098 14.94624 15.00774 15.01645 15.03468 15.06929 15.07858 15.10885 15.11070 15.16023 17.86813 17.99392 18.29492 24.23832 24.29917 24.30685 24.38616 24.43755 24.54285 24.57599 24.62815 25.11617 25.14849 25.17443 25.23333 25.23996 25.43288 25.59855 26.14314 26.97807 28.45669 35.95889 36.11668 36.15272 36.22729 36.28413 36.32340 36.41367 50.09414 50.20728 50.26311 50.26888 50.28092 50.29984 50.47930 190.29030 216.11339 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 Cl S O O O O O O O N N N N N N N 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 -0.333586 0.801787 -0.602691 -0.404420 -0.583149 -0.479298 -0.807096 -0.681049 -0.710339 -0.261950 -0.793578 -0.508329 -0.623631 -1.024322 -1.121013 -0.907944 0.176496 1.514453 0.305227 0.353409 0.131325 -0.459748 -0.568218 -0.049044 1.478892 1.490181 0.895468 0.923651 -0.398210 -0.109410 -0.259807 0.177854 0.185700 0.182868 0.154737 0.166916 0.175429 0.164805 0.195562 0.178201 0.434644 0.275610 0.162223 0.159502 0.176172 0.176590 0.194332 0.166139 0.288660 -0.00000 -4.3840 5.8318 -1.4250 7.4337 -184.8421 -172.1687 -194.9994 9.7081 10.8587 9.9609 -0.8387 11.8347 -10.9960 9.7081 10.8587 9.9609 -115.6122 145.9528 -18.9931 36.6911 -59.4206 -38.0341 -81.7314 29.7970 -6.6704 -12.8353 -9916.7571 -4535.3509 -2505.1995 71.7880 593.5966 44.7936 97.0566 95.4183 73.0403 -2329.7798 -1984.6702 -1273.1030 70.7640 3.4983 104.8991 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-BELVIS6 ALCAMI 2024-09-10T00:00:00.000 0 Single Point CONF58 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2351.2526754 RMSD=6.444e-10 Dipole=1.931208,2.1315054,0.5297555 Quadrupole=-5.5613032,6.3249422,-0.763639,-1.8602438,7.8112102,-12.0084785 PG=C01 [X(C15H18Cl1N7O7S1)] 0 -4.0800394252 2.0479503053 1.3503836078 0 -1.1569746635 -1.7074134608 -1.5625885144 0 -1.7224819817 2.5684067711 -1.0674402095 0 0.9038967951 2.1780372598 -0.2871832698 0 -0.7719452035 -0.7950522466 -2.6358657875 0 -1.6946835238 -3.0234148849 -1.8759847653 0 -0.7383940049 -2.951452106 1.1219732835 0 5.2965251988 -0.2064071848 2.831337508 0 3.7520289727 0.6348020404 -1.5006921017 0 -3.4551008259 -1.432397536 0.0003355648 0 -4.174669426 -0.521981988 0.6751456999 0 0.2333261393 -1.8578675875 -0.6457988125 0 -0.0823162071 1.2065946654 -0.031633898 0 1.3510043926 -2.0964765681 1.3914305551 0 3.3239525599 -1.1717712493 2.1170079509 0 2.5567357225 -0.7500777452 -0.0956053159 0 -2.3325224447 -0.8720216342 -0.5193748126 0 -2.3101253766 0.4715519965 -0.1559339067 0 -0.7054503521 3.5477850111 -1.4582132952 0 -1.2731196466 1.4750943782 -0.4302355806 0 0.3838430075 3.5133765089 -0.4080756229 0 -3.4966723115 0.6147840255 0.5812739385 0 -1.397428374 4.8841814971 -1.5878951015 0 -3.9349528924 -2.8151632764 -0.0653794779 0 0.2125413056 -2.34395008 0.6518270156 0 2.4628926162 -1.3015390729 1.1110935393 0 4.3793831512 -0.38699602 1.8735023527 0 3.6136775833 0.0429571134 -0.3114265742 0 4.5819421309 0.2681876546 0.6595170546 0 5.1131938908 -0.8718073977 4.1007573435 0 2.7452208451 0.3948972587 -2.5130442348 0 -0.3024729348 3.2089377762 -2.416143087 0 -0.0063885861 3.8394292868 0.562695306 0 1.2309080959 4.1351995219 -0.697000007 0 -2.2087810867 4.820015175 -2.3163499081 0 -0.6829352149 5.6365514724 -1.9320456365 0 -1.8096234968 5.201463355 -0.62649552 0 -4.7955461073 -2.8762096761 0.5961701106 0 -3.1484447513 -3.4865230432 0.2719132587 0 -4.2247446242 -3.0617998549 -1.0856039437 0 1.0001815068 -1.1937080974 -0.8632557772 0 1.3182495542 -2.476107139 2.3309026424 0 5.4365158988 0.9048581553 0.4845342093 0 5.9727447458 -0.5740049973 4.6985953244 0 5.1011747588 -1.9552173662 3.9701318046 0 4.1887501067 -0.5429470313 4.5784775042 0 2.6895234115 -0.6677218 -2.7555818072 0 3.0842351575 0.9577252437 -3.380840184 0 1.7758972062 0.765185853 -2.1806676758