Gaussian 16 GINC-GRINYON ALCAMI Optimization Bensultap CONF163 octanol EM64L-G16RevC.01 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 113 113 730 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C17H21NO4S4)] C1[X(C17H21NO4S4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 410.4461999999998 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5472,-1.1775,1.3981;2.7348,2.4126,.3636;-1.8063,-1.6584,-.1946;1.2186,3.7252,.9194;-1.357,-1.0094,-1.4168;-3.1358,-1.3928,.3339;1.6637,4.9974,.3718;.9383,3.6086,2.3431;2.6699,-.328,-1.0084;1.6241,-.0941,-.0323;1.0815,-1.3816,.6085;2.104,.8529,1.0602;3.7686,-1.1605,-.5638;2.1632,-.7617,-2.291;-1.6013,-3.4024,-.3977;-.1973,3.1535,.0276;-2.1375,-4.2516,.5635;-.2279,3.3265,-1.3516;-.9314,-3.8864,-1.5116;-1.2255,2.5206,.7092;-1.9929,-5.6175,.3983;-1.3193,2.8508,-2.0562;-.7983,-5.2594,-1.6627;-2.3115,2.0478,-.0133;-1.3254,-6.1205,-.7127;-2.3574,2.2107,-1.3888;.8046,.3966,-.5623;1.0214,-2.1987,-.1145;1.734,-1.7395,1.4084;1.3143,1.0713,1.7811;2.9214,.4215,1.6396;4.5839,-1.0958,-1.2865;3.514,-2.2248,-.4591;4.1675,-.8197,.3919;1.7328,-1.7746,-2.289;2.9738,-.7594,-3.0219;1.398,-.0717,-2.6486;-2.6575,-3.8631,1.4297;.5826,3.8166,-1.8752;-.5222,-3.2177,-2.2564;-1.1919,2.3905,1.7818;-2.4053,-6.2915,1.1371;-1.3589,2.9772,-3.1298;-.2827,-5.6514,-2.5289;-3.1176,1.5477,.505;-1.218,-7.19,-.8369;-3.2037,1.8338,-1.9477; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460922/Gau-3543146.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460922/" 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 Bensultap CONF163 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 32 32 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 1 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 11 4 12 5 6 15 7 8 16 10 13 14 11 12 27 28 29 30 31 32 33 34 35 36 37 17 19 18 20 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 2.0865 1.8214 2.0811 1.8209 1.4549 1.4551 1.7677 1.4548 1.4556 1.7683 1.4496 1.4485 1.4456 1.5372 1.5234 1.0923 1.0928 1.0926 1.0913 1.0909 1.0914 1.0993 1.0903 1.1006 1.0915 1.0906 1.3902 1.387 1.3903 1.3865 1.3834 1.0824 1.3835 1.0822 1.3876 1.0814 1.3874 1.0809 1.3903 1.0817 1.3902 1.0817 1.3864 1.0816 1.3859 1.0809 1.082 1.0819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 4 1 1 1 5 5 6 2 2 2 7 7 8 10 10 13 9 9 9 11 11 12 1 1 1 10 10 28 2 2 2 10 10 30 9 9 9 32 32 33 9 9 9 35 35 36 3 3 17 4 4 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 5 6 15 6 15 15 7 8 16 8 16 16 13 14 14 11 12 27 12 27 27 10 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 19 19 18 20 20 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 100.5351 100.6983 110.614 103.4164 104.1876 120.3903 107.9226 109.132 103.1844 110.5486 104.1675 119.8063 109.7474 108.2519 115.6802 113.137 111.4565 113.5924 110.8516 106.6829 109.4454 108.2841 107.7585 113.7337 108.757 104.6756 111.7082 111.6427 105.7967 111.546 109.3924 106.3985 111.7238 111.7862 105.6927 109.2243 114.2056 111.5266 107.0714 106.774 107.69 114.3062 109.4602 110.3048 107.0726 107.9662 107.469 118.5871 119.5101 121.8968 118.5333 119.5643 121.8835 118.7036 121.288 120.0082 118.6713 121.3236 120.004 118.6244 121.3371 120.0375 118.6851 121.3094 120.0054 120.1843 119.5903 120.2251 120.1895 119.6162 120.194 120.2311 119.4454 120.3232 120.1784 119.4476 120.3733 120.3596 119.8031 119.8373 120.3917 119.763 119.8447 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 11 11 11 3 3 3 12 12 12 4 4 4 1 1 5 5 6 6 2 2 7 7 8 8 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 9 9 9 12 12 12 27 27 27 9 9 9 11 11 11 27 27 27 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 38 38 16 16 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 11 11 11 4 4 4 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 5 6 15 10 28 29 7 8 16 10 30 31 17 19 17 19 17 19 18 20 18 20 18 20 11 12 27 11 12 27 32 33 34 32 33 34 35 36 37 35 36 37 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 47 -44.6461 -174.8407 71.0897 90.9072 -34.264 -146.9775 -179.3701 51.356 -64.7221 108.2309 -15.8843 -129.6187 71.4021 -109.4732 -170.989 8.1357 -38.537 140.5878 -70.2867 108.1657 39.6242 -141.9234 172.0392 -9.5084 -51.4162 72.3 -170.6431 78.8884 -157.3953 -40.3385 -168.0615 72.0953 -50.2796 60.8328 -59.0104 178.6147 -69.2766 170.6413 52.5935 63.1222 -56.9598 -175.0076 -161.1727 -37.5918 80.6501 74.3488 -162.0702 -43.8283 -42.8645 80.7164 -161.0416 54.8803 177.6721 -64.1116 -179.0579 -56.2661 61.9502 -61.5144 61.2774 179.4937 179.2053 -0.9701 0.1025 179.927 -179.0538 0.5869 0.041 179.6816 178.4265 -1.2059 0.0119 -179.6205 -178.3132 1.5635 0.0855 179.9623 -0.1575 -179.9486 -179.9844 0.2246 -0.1763 -179.9982 179.4612 -0.3608 -0.13 179.6916 -179.7754 0.0462 -0.0186 179.678 -179.897 -0.2004 0.0711 -179.853 179.8608 -0.0632 0.2444 -179.4776 -179.9347 0.3433 0.0758 179.9997 -179.7443 0.1797 -0.1447 179.577 -179.8385 -0.1168 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 756 A 730 A 1160 756 3306.9824427327 47 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= 730 RedAO= T EigKep= 1.11D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 Berny optimization. local minimum Step number 29 out of a maximum of 249 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00277 0.00348 0.00642 0.00723 0.00902 0.01029 0.01146 0.01314 0.01561 0.01656 0.01896 0.02138 0.02215 0.02239 0.02244 0.02252 0.02255 0.02257 0.02260 0.02263 0.02270 0.02276 0.02280 0.02285 0.02314 0.02353 0.02470 0.02585 0.03437 0.04625 0.04894 0.05203 0.05368 0.05691 0.06225 0.07079 0.07146 0.07309 0.07610 0.07693 0.10955 0.11330 0.11591 0.11695 0.11881 0.12132 0.13567 0.14275 0.14677 0.15727 0.15911 0.15925 0.15973 0.15993 0.15996 0.16000 0.16001 0.16002 0.16006 0.16019 0.16027 0.16040 0.16085 0.16163 0.16498 0.16930 0.17696 0.18280 0.18812 0.19385 0.19969 0.20906 0.21238 0.21673 0.22002 0.22011 0.22070 0.22087 0.23372 0.23471 0.23664 0.24341 0.24899 0.25464 0.25687 0.26434 0.27058 0.27626 0.28695 0.29084 0.29973 0.31210 0.33704 0.33814 0.34433 0.34606 0.34642 0.34652 0.34662 0.34774 0.34780 0.34835 0.35419 0.35715 0.35743 0.35756 0.35778 0.35794 0.35799 0.35836 0.35860 0.35909 0.35954 0.38372 0.39537 0.40293 0.43100 0.43213 0.43431 0.43510 0.46907 0.47308 0.47487 0.47592 0.47818 0.47899 0.48215 0.49354 0.52157 0.79132 0.92745 0.93777 0.94023 1.03057 -2.05854906e-10 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 4.04907 3.48484 4.04179 3.49082 2.77756 2.77937 3.38892 2.78382 2.78455 3.39133 2.77574 2.76498 2.76086 2.92008 2.88569 2.06022 2.06310 2.06549 2.06071 2.05999 2.06535 2.08244 2.06223 2.08314 2.06601 2.06355 2.63506 2.63152 2.63615 2.63149 2.62843 2.04682 2.62749 2.04717 2.63424 2.04443 2.63290 2.04454 2.64019 2.04791 2.63896 2.04792 2.63453 2.04790 2.63178 2.04661 2.04873 2.04794 1.74646 1.73732 1.92236 1.81859 1.83125 2.09172 1.88039 1.90278 1.81687 1.92562 1.84116 2.07851 1.90701 1.88085 2.01439 1.97054 1.94286 1.97521 1.93096 1.85680 1.92769 1.88713 1.88185 2.00397 1.88350 1.80547 1.94162 1.95189 1.86782 1.92577 1.89458 1.86702 1.94158 1.96222 1.86949 1.90032 1.97854 1.93550 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0.00005 0.00005 -0.00000 -0.00000 -0.00004 -0.00005 0.00001 0.00000 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00005 -0.00004 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00003 -0.00001 -0.00000 4.04907 3.48482 4.04177 3.49081 2.77756 2.77938 3.38894 2.78382 2.78455 3.39133 2.77573 2.76497 2.76087 2.92009 2.88569 2.06021 2.06308 2.06550 2.06071 2.05999 2.06535 2.08244 2.06223 2.08315 2.06600 2.06355 2.63506 2.63152 2.63615 2.63149 2.62843 2.04682 2.62749 2.04717 2.63424 2.04443 2.63291 2.04454 2.64019 2.04791 2.63896 2.04792 2.63452 2.04790 2.63177 2.04661 2.04873 2.04794 1.74652 1.73733 1.92239 1.81853 1.83135 2.09170 1.88037 1.90277 1.81687 1.92562 1.84118 2.07851 1.90701 1.88085 2.01438 1.97051 1.94290 1.97522 1.93098 1.85679 1.92764 1.88715 1.88186 2.00399 1.88351 1.80543 1.94167 1.95187 1.86779 1.92580 1.89458 1.86700 1.94158 1.96220 1.86949 1.90032 1.97855 1.93549 1.87910 1.87572 1.89115 1.97621 1.90574 1.92006 1.87824 1.89265 1.88865 2.06941 2.07544 2.13831 2.06744 2.07882 2.13692 2.06534 2.10893 2.10891 2.06529 2.10902 2.10888 2.06519 2.10482 2.11309 2.06565 2.10636 2.11117 2.09723 2.08737 2.09857 2.09758 2.08735 2.09824 2.09682 2.08618 2.10018 2.09737 2.08666 2.09903 2.10348 2.08898 2.09072 2.10355 2.09013 2.08939 -0.83743 -3.10217 1.18190 1.38582 -0.79051 -2.76576 -3.10640 0.92747 -1.09929 2.07796 -0.05384 -2.06575 1.33958 -1.79456 -2.89539 0.25367 -0.59984 2.54921 -1.28636 1.85001 0.65768 -2.48913 2.93971 -0.20710 -0.90772 1.26620 -2.97757 1.35460 -2.75465 -0.71524 -2.94791 1.24426 -0.88760 1.05958 -1.03144 3.11989 -1.22127 2.96974 0.89949 1.07704 -1.01514 -3.08539 -2.86375 -0.71832 1.36924 1.24369 -2.89407 -0.80651 -0.81158 1.33385 -2.86178 1.00909 3.11295 -1.07353 -3.07330 -0.96944 1.12726 -1.01478 1.08908 -3.09741 -3.13582 0.01044 -0.00197 -3.13890 3.13533 -0.02014 0.00151 3.12922 -3.14149 0.00021 0.00551 -3.13598 3.13968 0.00356 -0.00735 3.13971 0.00271 -3.13450 3.13963 0.00243 -0.00221 -3.13804 3.13928 0.00345 -0.00178 3.13648 -3.12943 0.00883 0.00591 3.13110 -3.14118 -0.01599 -0.00307 -3.14158 3.13410 -0.00440 0.00100 -3.12418 3.13678 0.01161 0.00259 3.14110 -3.13564 0.00286 -0.00289 3.12230 -3.12796 -0.00278 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.003164 0.000649 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.861513e-10 Optimization completed on the basis of negligible forces. -- 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 1 1 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 11 4 12 5 6 15 7 8 16 10 13 14 11 12 27 28 29 30 31 32 33 34 35 36 37 17 19 18 20 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 2.1427 1.8441 2.1388 1.8473 1.4698 1.4708 1.7933 1.4731 1.4735 1.7946 1.4689 1.4632 1.461 1.5452 1.527 1.0902 1.0917 1.093 1.0905 1.0901 1.0929 1.102 1.0913 1.1024 1.0933 1.092 1.3944 1.3925 1.395 1.3925 1.3909 1.0831 1.3904 1.0833 1.394 1.0819 1.3933 1.0819 1.3971 1.0837 1.3965 1.0837 1.3941 1.0837 1.3927 1.083 1.0841 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 1 1 5 5 6 2 2 2 7 7 8 10 10 13 9 9 9 11 11 12 1 1 1 10 10 28 2 2 2 10 10 30 9 9 9 32 32 33 9 9 9 35 35 36 3 3 17 4 4 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 5 6 15 6 15 15 7 8 16 8 16 16 13 14 14 11 12 27 12 27 27 10 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 19 19 18 20 20 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 100.0646 99.5412 110.1433 104.1973 104.9231 119.8467 107.7386 109.021 104.0988 110.33 105.4909 119.0898 109.2639 107.7649 115.4159 112.9035 111.3179 113.1711 110.636 106.3869 110.4482 108.1247 107.8223 114.8191 107.9169 103.4456 111.2465 111.8353 107.0183 110.3383 108.5515 106.9722 111.2443 112.4271 107.1139 108.8801 113.362 110.896 107.6647 107.4712 108.3551 113.2273 109.1907 110.012 107.615 108.4417 108.212 118.5697 118.9127 122.5161 118.4557 119.1072 122.4364 118.3352 120.8323 120.832 118.3322 120.8379 120.8299 118.3268 120.5969 121.0714 118.3531 120.6851 120.9611 120.1626 119.5975 120.2394 120.1823 119.5963 120.2206 120.1387 119.5296 120.3314 120.1706 119.5573 120.2654 120.5203 119.6899 119.7896 120.5243 119.756 119.713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 11 11 11 3 3 3 12 12 12 4 4 4 1 1 5 5 6 6 2 2 7 7 8 8 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 9 9 9 12 12 12 27 27 27 9 9 9 11 11 11 27 27 27 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 38 38 16 16 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 3 11 11 11 4 4 4 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 5 6 15 10 28 29 7 8 16 10 30 31 17 19 17 19 17 19 18 20 18 20 18 20 11 12 27 11 12 27 32 33 34 32 33 34 35 36 37 35 36 37 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 -47.9724 -177.7348 67.7244 79.4227 -45.267 -158.4432 -177.9807 53.1433 -62.9819 119.0638 -3.0778 -118.3526 76.7982 -102.7652 -165.8514 14.5852 -34.3241 146.1126 -73.7064 105.9915 37.6786 -142.6235 168.4298 -11.8723 -52.0156 72.5432 -170.6077 77.605 -157.8362 -40.9871 -168.8992 71.2949 -50.8518 60.7125 -59.0934 178.7599 -69.9924 170.1359 51.5189 61.6909 -58.1809 -176.7979 -164.1011 -41.1807 78.4286 71.2382 -165.8414 -46.2322 -46.5205 76.3999 -163.9909 57.818 178.359 -61.5076 -176.0856 -55.5447 64.5887 -58.1413 62.3996 -177.467 -179.6608 0.6085 -0.1141 -179.8448 179.6316 -1.1654 0.0864 179.2894 -179.9968 0.0091 0.316 -179.6781 179.8929 0.2068 -0.4218 179.8921 0.1565 -179.5922 179.8872 0.1385 -0.1272 -179.7961 179.867 0.198 -0.1012 179.7074 -179.3003 0.5084 0.3395 179.3982 -179.9753 -0.9167 -0.1768 -179.9999 179.5703 -0.2528 0.058 -179.0011 179.7248 0.6657 0.1483 179.9712 -179.6588 0.1641 -0.1666 178.8929 -179.2186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0694776293 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 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5472,-1.1775,1.3981;2.7348,2.4126,.3636;-1.8063,-1.6584,-.1946;1.2186,3.7252,.9194;-1.357,-1.0094,-1.4168;-3.1358,-1.3928,.3339;1.6637,4.9974,.3718;.9383,3.6086,2.3431;2.6699,-.328,-1.0084;1.6241,-.0941,-.0323;1.0815,-1.3816,.6085;2.104,.8529,1.0602;3.7686,-1.1605,-.5638;2.1632,-.7617,-2.291;-1.6013,-3.4024,-.3977;-.1973,3.1535,.0276;-2.1375,-4.2516,.5635;-.2279,3.3265,-1.3516;-.9314,-3.8864,-1.5116;-1.2255,2.5206,.7092;-1.9929,-5.6175,.3984;-1.3193,2.8508,-2.0562;-.7983,-5.2594,-1.6627;-2.3115,2.0478,-.0133;-1.3254,-6.1205,-.7127;-2.3574,2.2107,-1.3888;.8046,.3966,-.5623;1.0215,-2.1987,-.1145;1.734,-1.7395,1.4084;1.3143,1.0713,1.7811;2.9214,.4215,1.6396;4.5839,-1.0958,-1.2865;3.514,-2.2248,-.4591;4.1675,-.8197,.3919;1.7328,-1.7746,-2.289;2.9738,-.7594,-3.0219;1.3979,-.0717,-2.6486;-2.6575,-3.8631,1.4297;.5826,3.8166,-1.8752;-.5222,-3.2177,-2.2564;-1.1919,2.3905,1.7818;-2.4053,-6.2915,1.1371;-1.3589,2.9772,-3.1297;-.2827,-5.6514,-2.5289;-3.1176,1.5478,.505;-1.218,-7.19,-.8369;-3.2037,1.8338,-1.9477; 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5.171320 5.644763 4.796246 5.359070 5.267336 7.040887 5.484943 5.749883 2.749690 6.754372 2.404390 6.262898 2.403932 8.037908 1.390211 7.635957 1.385922 8.422092 0.000000 2.854523 2.940582 3.342949 3.666891 2.716600 4.419544 4.772593 4.333116 2.050228 1.092301 2.146975 2.128118 3.348165 2.485123 4.499801 2.991991 5.615130 3.205207 4.718009 3.201449 6.702163 3.572932 5.980857 3.569019 6.858061 3.737950 0.000000 2.406617 4.942526 2.880067 6.016724 2.960994 4.258344 7.241105 6.306543 2.648782 2.190791 1.092755 3.444492 2.970974 2.847015 2.899616 5.491080 3.827930 5.798258 2.934896 5.291443 4.586661 5.894671 3.882751 5.399239 4.609327 5.699445 2.642631 0.000000 2.349402 4.396978 3.887143 5.510719 4.250748 4.998937 6.816588 5.487239 2.951167 2.189832 1.092563 2.641796 2.892175 3.850414 4.141373 5.438583 4.691762 6.093554 4.498825 5.234105 5.472515 6.511312 5.313487 5.721071 5.749056 6.337819 3.051304 1.742937 0.000000 2.944215 2.413786 4.592644 2.791928 4.657395 5.288587 4.186005 2.625919 3.402498 2.177713 2.728676 1.091337 4.062433 4.545544 5.767256 3.113711 6.459897 4.156673 6.361077 3.114445 7.588747 4.982691 7.509955 4.161655 8.056578 4.982707 2.491206 3.791047 2.866305 0.000000 3.827026 2.372199 5.481040 3.785837 5.449231 6.456508 4.912008 3.819078 2.763541 2.178149 2.774852 1.090893 2.841792 4.174263 6.263207 4.448454 6.970562 5.225367 6.582736 4.740105 7.884229 6.127341 7.550757 5.723641 8.146590 6.343352 3.054458 3.681385 2.476620 1.739279 0.000000 5.791501 4.295375 6.507174 6.279579 5.942950 7.893505 6.957310 6.971054 2.080884 3.367005 3.992435 3.931174 1.091357 2.642042 6.660823 6.530150 7.652355 6.535611 6.185172 7.128108 8.157129 7.142520 6.815035 7.684352 7.777972 7.689237 4.127292 3.909059 3.974758 4.979589 3.691618 0.000000 4.586874 4.773764 5.356951 6.524673 5.110914 6.748428 7.501583 6.965272 2.147570 2.879915 2.787113 3.710594 1.099260 2.705792 5.249479 6.552597 6.090447 6.753925 4.861131 6.807819 6.524743 7.188425 5.408674 7.238105 6.217830 7.416967 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0.2744742 0.1111152 0.0921318 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= 739 739 739 739 739 MxSgAt= 47 MxSgA2= 47. 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= 730 RedAO= T EigKep= 1.21D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 748 748 748 748 748 MxSgAt= 47 MxSgA2= 47. 1 -5.19440540e+00 2.20044375e+00 6.33418315e-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 16 16 16 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.001979404 0.003859765 0.014119406 0.014200692 -0.001700713 -0.004451842 0.005167678 -0.004354527 0.001596683 -0.001763990 -0.007560001 -0.004418565 0.004252190 0.008042884 -0.013620192 -0.017550648 0.003892176 0.004484628 0.004241412 0.018878473 -0.006375694 -0.004790569 0.000305753 0.018313137 0.003042847 0.001693820 -0.002278562 -0.005951495 0.002633494 0.001628169 0.004451797 -0.005108680 -0.001017313 -0.000683336 -0.003952517 0.005789444 0.008145146 -0.002870832 0.002731458 -0.002326952 -0.000190873 -0.009002730 -0.001268887 -0.004620424 -0.002017517 -0.004162336 0.000320865 -0.001392037 -0.002917951 0.001089078 0.004698340 0.003397946 0.002513119 -0.003844707 0.003224269 0.002631049 -0.004424183 -0.001207285 -0.002197408 0.005768015 -0.001695994 -0.003273818 0.003301673 -0.000383288 0.000286189 -0.004573841 0.002494805 -0.001981937 -0.003798956 -0.003620513 -0.001255773 0.002046611 0.000527351 -0.005083506 -0.000612006 -0.004185542 -0.001375847 -0.002245546 -0.000300171 -0.000637349 -0.000291332 -0.001045454 0.001122968 -0.000356111 0.000270069 0.000405260 0.000685226 -0.000692199 0.001184656 -0.000405467 0.000857119 -0.000056739 -0.000521026 0.000857918 0.000279034 -0.001351860 -0.001864831 -0.002139179 -0.000033081 -0.000231253 0.000858123 0.001136911 -0.000854007 -0.001978808 0.001312165 0.001592467 -0.000112396 -0.000703931 -0.001300248 0.000809614 0.000203945 -0.000358143 0.001386063 -0.000009182 0.001186752 0.000590964 0.000784707 -0.000537750 0.001876865 0.000309091 0.001506211 0.000605202 0.000771350 -0.000632182 -0.000896976 0.001005212 0.000041901 0.000198841 -0.001508672 0.000798955 -0.000587404 -0.001215769 -0.001031652 -0.001126304 0.000570629 0.000124544 -0.001560414 -0.000115055 -0.001004798 -0.000841831 -0.000671622 0.018878473 0.004349578 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2609.20403804551 -2609.20405632996 -0.000018284444 -2609.20405426046 0.000002069495 -2609.20405747714 -0.000003216672 -2609.20405748522 -0.000000008083 -2609.20405748729 -0.000000002072 -2609.20405748756 -0.000000000273 -2609.20405748757 -0.000000000005 -2609.20405748731 0.000000000254 -2609.20405748729 0.000000000020 -2609.20405748758 -0.000000000288 -2609.20405748737 0.000000000208 -2609.20405749 12 2.602722046752e+03 -1.273888868698e+04 4.234849407280e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548589842 LenY= 7548017550 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) PT158413.900S 2024-08-22T14:14:12.000 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 S S S S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.521016 0.137629 -0.685265 -0.087809 -0.027547 -0.078546 -0.197883 -0.139741 0.279004 0.173381 -1.480834 -0.734406 -0.370554 -0.288522 0.908795 0.609339 0.022954 -0.420646 -0.443120 -0.309325 -0.222491 -0.239411 -0.376042 0.024478 -0.160492 -0.393080 0.186852 0.299337 0.269569 0.209300 0.263483 0.162208 0.145862 0.173334 0.138255 0.156520 0.167020 0.196779 0.197239 0.189770 0.188955 0.172755 0.170100 0.171301 0.177834 0.171559 0.171085 -0.00000 -89.07579 -89.07031 -88.88351 -88.87824 -19.14395 -19.14322 -19.13985 -19.13870 -14.31493 -10.22823 -10.22318 -10.21709 -10.21664 -10.21246 -10.20353 -10.20352 -10.19834 -10.19822 -10.19543 -10.19389 -10.19378 -10.18859 -10.18769 -10.18650 -10.18463 -10.18283 -8.13965 -8.13438 -7.96921 -7.96368 -6.10218 -6.10174 -6.10038 -6.09695 -6.09635 -6.09512 -5.93372 -5.92934 -5.92826 -5.92379 -5.92233 -5.91677 -1.13372 -1.12803 -1.03216 -1.02601 -0.93343 -0.88830 -0.88271 -0.83127 -0.81339 -0.79148 -0.78092 -0.77347 -0.76779 -0.74296 -0.70784 -0.70075 -0.67639 -0.64980 -0.64317 -0.63150 -0.62594 -0.59806 -0.59275 -0.57182 -0.55007 -0.54539 -0.51570 -0.51156 -0.50028 -0.49616 -0.49365 -0.49017 -0.48672 -0.47362 -0.46967 -0.46460 -0.46226 -0.45801 -0.45627 -0.44690 -0.44118 -0.43744 -0.43411 -0.41491 -0.39826 -0.39505 -0.39168 -0.38804 -0.38461 -0.38277 -0.37456 -0.36968 -0.36821 -0.36416 -0.36076 -0.35815 -0.35584 -0.35242 -0.34714 -0.34208 -0.33424 -0.32913 -0.30978 -0.30763 -0.29527 -0.28631 -0.28039 -0.27576 -0.26678 -0.25854 -0.22277 -0.07740 -0.06959 -0.03890 -0.03503 -0.03269 -0.02841 -0.00264 0.00192 0.00570 0.01115 0.01791 0.01955 0.02453 0.02949 0.03277 0.03633 0.03738 0.04120 0.04438 0.04582 0.04923 0.05217 0.05559 0.05662 0.05901 0.06144 0.06506 0.06910 0.07170 0.07417 0.07528 0.07819 0.08129 0.08426 0.08631 0.08667 0.09076 0.09331 0.09664 0.09779 0.09975 0.10277 0.10805 0.10941 0.11145 0.11444 0.11734 0.12021 0.12463 0.12533 0.13134 0.13368 0.13721 0.13936 0.14024 0.14111 0.14679 0.14766 0.14974 0.15116 0.15387 0.16095 0.16166 0.16571 0.16852 0.16973 0.17270 0.17566 0.17806 0.17886 0.18287 0.18466 0.18602 0.18799 0.19192 0.19353 0.19442 0.19539 0.20059 0.20170 0.20456 0.20591 0.20879 0.20966 0.21064 0.21349 0.21560 0.21869 0.22124 0.22407 0.22548 0.22829 0.23082 0.23336 0.23432 0.23489 0.24122 0.24216 0.24353 0.24679 0.24853 0.24998 0.25339 0.25629 0.25941 0.26297 0.26444 0.26754 0.26790 0.27136 0.27294 0.27593 0.27889 0.28131 0.28172 0.28405 0.28975 0.29463 0.29682 0.29913 0.30168 0.30347 0.30829 0.31022 0.31141 0.31354 0.31582 0.32265 0.32456 0.32485 0.32591 0.32918 0.33214 0.33310 0.33694 0.33965 0.34495 0.35023 0.35224 0.35532 0.36013 0.36170 0.36974 0.37231 0.37526 0.37744 0.38180 0.38727 0.39364 0.39675 0.40683 0.41347 0.41492 0.41725 0.42199 0.42545 0.42853 0.43525 0.43915 0.44752 0.44936 0.45170 0.45771 0.46524 0.47204 0.47752 0.48911 0.49393 0.50193 0.50300 0.50948 0.51197 0.52102 0.53002 0.53269 0.53656 0.54448 0.54930 0.55512 0.55824 0.55960 0.56190 0.56813 0.57778 0.58180 0.58757 0.58925 0.59632 0.60128 0.60775 0.61096 0.61905 0.62384 0.62854 0.63744 0.64372 0.64580 0.65033 0.65277 0.65499 0.66298 0.66720 0.67238 0.67880 0.68056 0.68431 0.68782 0.69149 0.69344 0.69619 0.69718 0.70389 0.70894 0.71392 0.71743 0.72084 0.72574 0.73260 0.73569 0.73871 0.74576 0.74657 0.75586 0.75726 0.76077 0.76525 0.77493 0.77675 0.78248 0.78389 0.78995 0.79597 0.80221 0.80897 0.81089 0.81542 0.82325 0.82475 0.83553 0.83729 0.84127 0.84586 0.84805 0.85220 0.85527 0.86076 0.86961 0.87240 0.88123 0.88326 0.89561 0.90003 0.90188 0.91251 0.91739 0.92445 0.92526 0.93664 0.93978 0.94836 0.95241 0.96032 0.96822 0.97726 0.98266 0.99283 0.99942 1.00647 1.01098 1.01756 1.02000 1.02346 1.02983 1.03263 1.04038 1.04430 1.05322 1.05713 1.06416 1.07207 1.07481 1.08147 1.09683 1.10303 1.10873 1.11691 1.12161 1.12258 1.13377 1.14165 1.14657 1.15387 1.16097 1.17221 1.17424 1.18471 1.19752 1.20249 1.20298 1.20995 1.21924 1.23082 1.23596 1.24140 1.25246 1.25487 1.27335 1.27945 1.29579 1.30125 1.31690 1.33696 1.34764 1.35981 1.36862 1.38918 1.40826 1.41490 1.43167 1.44668 1.48345 1.49074 1.49744 1.49920 1.51118 1.51601 1.51927 1.52056 1.53833 1.54287 1.55452 1.55821 1.55941 1.56701 1.57042 1.57690 1.58950 1.59717 1.59976 1.60349 1.61577 1.61929 1.62773 1.63146 1.64286 1.64416 1.64704 1.64912 1.65376 1.65930 1.66926 1.67317 1.67991 1.69006 1.69313 1.69597 1.70623 1.71591 1.72278 1.72672 1.73330 1.74023 1.74680 1.75540 1.76140 1.76812 1.77956 1.78032 1.78655 1.79265 1.79705 1.81021 1.81727 1.81887 1.82812 1.84383 1.84979 1.85356 1.86434 1.87691 1.88190 1.89456 1.90183 1.91130 1.91476 1.92114 1.92861 1.92917 1.93330 1.94121 1.94700 1.94971 1.96030 1.96401 1.96931 1.97401 1.98036 1.99097 1.99768 2.01030 2.01401 2.02524 2.02857 2.03806 2.04311 2.04629 2.05684 2.07493 2.07649 2.08311 2.08529 2.08836 2.10387 2.11052 2.12482 2.13565 2.15069 2.16879 2.18200 2.19488 2.21856 2.23421 2.28106 2.28593 2.29430 2.31318 2.32172 2.32823 2.33540 2.34943 2.35468 2.37134 2.38947 2.39647 2.41198 2.41564 2.43581 2.44242 2.45769 2.47491 2.48577 2.50394 2.50836 2.51719 2.53329 2.54504 2.55935 2.57353 2.59401 2.59509 2.61527 2.62632 2.62750 2.64911 2.65468 2.66022 2.67130 2.67530 2.68009 2.69701 2.71184 2.72055 2.72472 2.73956 2.74114 2.75308 2.75692 2.76169 2.76903 2.76974 2.78316 2.78384 2.78763 2.79320 2.79967 2.80808 2.81500 2.81809 2.82025 2.82235 2.82466 2.82867 2.84186 2.84314 2.85078 2.85587 2.85828 2.86138 2.86533 2.87309 2.87987 2.88502 2.88892 2.89467 2.89657 2.90441 2.91615 2.92489 2.92943 2.93066 2.93661 2.94956 2.96904 2.98426 2.99193 2.99726 3.00468 3.01360 3.03941 3.06491 3.07399 3.08369 3.09526 3.10607 3.15328 3.17546 3.17926 3.18356 3.21119 3.23804 3.25154 3.27650 3.34467 3.36226 3.37285 3.38803 3.39775 3.46600 3.47365 3.49187 3.51662 3.52313 3.55470 3.55692 3.57457 3.58278 3.59547 3.63522 3.64768 3.72283 3.75267 3.76179 3.78174 3.78690 3.79304 3.81530 3.83116 3.85618 3.98324 3.98802 4.03128 4.04090 4.07072 4.13637 4.14639 4.15131 4.15278 4.15935 4.29338 4.82742 4.83077 4.87196 4.89855 5.03798 5.04559 5.05422 5.07556 5.10092 5.12202 5.13728 5.15272 5.15570 5.21534 5.27376 5.29840 7.97124 7.99384 8.13634 8.22405 17.33732 17.34235 17.35715 17.40451 17.42636 17.43688 17.45083 17.48146 17.49688 17.50207 17.55351 17.56901 23.57846 23.60003 23.82575 23.87539 23.88359 23.94024 23.95308 23.96494 23.96708 23.96988 23.97143 24.05561 24.06433 24.08027 24.08867 24.17779 24.18600 35.55817 49.87126 49.89006 49.90997 49.93480 189.16645 189.19280 189.25183 189.35671 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 S S S S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.508192 0.124428 -0.724077 -0.137391 -0.010922 -0.120462 -0.209611 -0.166423 0.262755 0.066276 -1.390717 -0.604610 -0.365886 -0.305118 1.070845 0.592141 -0.031121 -0.427968 -0.570512 -0.134186 -0.177021 -0.300985 -0.386507 -0.086041 -0.162186 -0.283646 0.181186 0.295356 0.269003 0.197561 0.254865 0.164113 0.149414 0.170681 0.141196 0.160977 0.170894 0.195415 0.192807 0.200614 0.186388 0.175049 0.170020 0.174201 0.174827 0.173891 0.172293 -0.00000 -5.69924704e+00 1.87832828e+00 -7.13622202e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -14.4860 4.7742 -0.0018 15.2525 -206.4959 -175.6620 -178.9601 -14.9965 5.1126 -3.0792 -19.4566 11.3774 8.0793 -14.9965 5.1126 -3.0792 -537.8992 43.2411 19.2629 6.1386 25.4093 10.9322 -15.7480 -0.2610 0.4047 -30.2592 -10708.4229 -3812.9135 -1364.3172 -120.0988 135.3677 -30.4239 -29.5765 57.5043 -19.2642 -2500.4406 -2058.4503 -810.9701 112.4883 -40.4028 -22.1343 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-GRINYON ALCAMI Optimization Bensultap CONF163 octanol EM64L-G16RevC.01 135 C1[X(C17H21NO4S4)] 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 0 410.4461999999998 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Optimization Bensultap CONF163 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 32 32 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 1 1 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 11 4 12 5 6 15 7 8 16 10 13 14 11 12 27 28 29 30 31 32 33 34 35 36 37 17 19 18 20 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 2.1427 1.8441 2.1388 1.8473 1.4698 1.4708 1.7933 1.4731 1.4735 1.7946 1.4689 1.4632 1.461 1.5452 1.527 1.0902 1.0917 1.093 1.0905 1.0901 1.0929 1.102 1.0913 1.1024 1.0933 1.092 1.3944 1.3925 1.395 1.3925 1.3909 1.0831 1.3904 1.0833 1.394 1.0819 1.3933 1.0819 1.3971 1.0837 1.3965 1.0837 1.3941 1.0837 1.3927 1.083 1.0841 1.0837 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 3 4 1 1 1 5 5 6 2 2 2 7 7 8 10 10 13 9 9 9 11 11 12 1 1 1 10 10 28 2 2 2 10 10 30 9 9 9 32 32 33 9 9 9 35 35 36 3 3 17 4 4 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 5 6 15 6 15 15 7 8 16 8 16 16 13 14 14 11 12 27 12 27 27 10 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 19 19 18 20 20 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 100.0646 99.5412 110.1433 104.1973 104.9231 119.8467 107.7386 109.021 104.0988 110.33 105.4909 119.0898 109.2639 107.7649 115.4159 112.9035 111.3179 113.1711 110.636 106.3869 110.4482 108.1247 107.8223 114.8191 107.9169 103.4456 111.2465 111.8353 107.0183 110.3383 108.5515 106.9722 111.2443 112.4271 107.1139 108.8801 113.362 110.896 107.6647 107.4712 108.3551 113.2273 109.1907 110.012 107.615 108.4417 108.212 118.5697 118.9127 122.5161 118.4557 119.1072 122.4364 118.3352 120.8323 120.832 118.3322 120.8379 120.8299 118.3268 120.5969 121.0714 118.3531 120.6851 120.9611 120.1626 119.5975 120.2394 120.1823 119.5963 120.2206 120.1387 119.5296 120.3314 120.1706 119.5573 120.2654 120.5203 119.6899 119.7896 120.5243 119.756 119.713 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 D106 D107 D108 11 11 11 3 3 3 12 12 12 4 4 4 1 1 5 5 6 6 2 2 7 7 8 8 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 9 9 9 12 12 12 27 27 27 9 9 9 11 11 11 27 27 27 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 38 38 16 16 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 3 3 3 11 11 11 4 4 4 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 26 5 6 15 10 28 29 7 8 16 10 30 31 17 19 17 19 17 19 18 20 18 20 18 20 11 12 27 11 12 27 32 33 34 32 33 34 35 36 37 35 36 37 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 47 -47.9724 -177.7348 67.7244 79.4227 -45.267 -158.4432 -177.9807 53.1433 -62.9819 119.0638 -3.0778 -118.3526 76.7982 -102.7652 -165.8514 14.5852 -34.3241 146.1126 -73.7064 105.9915 37.6786 -142.6235 168.4298 -11.8723 -52.0156 72.5432 -170.6077 77.605 -157.8362 -40.9871 -168.8992 71.2949 -50.8518 60.7125 -59.0934 178.7599 -69.9924 170.1359 51.5189 61.6909 -58.1809 -176.7979 -164.1011 -41.1807 78.4286 71.2382 -165.8414 -46.2322 -46.5205 76.3999 -163.9909 57.818 178.359 -61.5076 -176.0856 -55.5447 64.5887 -58.1413 62.3996 -177.467 -179.6608 0.6085 -0.1141 -179.8448 179.6316 -1.1654 0.0864 179.2894 -179.9968 0.0091 0.316 -179.6781 179.8929 0.2068 -0.4218 179.8921 0.1565 -179.5922 179.8872 0.1385 -0.1272 -179.7961 179.867 0.198 -0.1012 179.7074 -179.3003 0.5084 0.3395 179.3982 -179.9753 -0.9167 -0.1768 -179.9999 179.5703 -0.2528 0.058 -179.0011 179.7248 0.6657 0.1483 179.9712 -179.6588 0.1641 -0.1666 178.8929 -179.2186 -0.159 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|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. 0.00071 0.00326 0.00333 0.00464 0.00508 0.00599 0.00686 0.00894 0.01113 0.01269 0.01616 0.01663 0.01671 0.01707 0.01746 0.01899 0.01953 0.01975 0.02078 0.02280 0.02309 0.02498 0.02525 0.02602 0.02731 0.02795 0.02819 0.02905 0.02928 0.03637 0.04120 0.04188 0.04816 0.04993 0.05424 0.05537 0.06150 0.06158 0.06227 0.06252 0.06808 0.08734 0.08952 0.09583 0.09832 0.10776 0.10806 0.10868 0.11318 0.11436 0.11451 0.11720 0.11743 0.12001 0.12190 0.12208 0.12395 0.12544 0.12569 0.12851 0.13032 0.13127 0.13263 0.15088 0.15149 0.15649 0.16143 0.16416 0.16588 0.16763 0.16871 0.17321 0.17551 0.17738 0.18211 0.19170 0.19284 0.19343 0.19389 0.19668 0.19784 0.19884 0.20188 0.20683 0.20766 0.21035 0.21209 0.23767 0.26088 0.26778 0.27036 0.27533 0.28493 0.28613 0.29874 0.30702 0.30949 0.32801 0.33138 0.33395 0.33464 0.33690 0.33847 0.33949 0.34049 0.34492 0.35316 0.35688 0.35701 0.35733 0.35740 0.35796 0.35917 0.36018 0.36037 0.36100 0.36451 0.36540 0.36866 0.41072 0.41159 0.41309 0.41513 0.46178 0.46213 0.46365 0.46453 0.50461 0.50580 0.53008 0.53822 0.54069 0.54500 0.60480 0.98586 Angle between quadratic step and forces= 79.39 degrees. 1 2 0.00025840 0.00000004 0.00000002 0.00000000 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 4.04907 3.48484 4.04179 3.49082 2.77756 2.77937 3.38892 2.78382 2.78455 3.39133 2.77574 2.76498 2.76086 2.92008 2.88569 2.06022 2.06310 2.06549 2.06071 2.05999 2.06535 2.08244 2.06223 2.08314 2.06601 2.06355 2.63506 2.63152 2.63615 2.63149 2.62843 2.04682 2.62749 2.04717 2.63424 2.04443 2.63290 2.04454 2.64019 2.04791 2.63896 2.04792 2.63453 2.04790 2.63178 2.04661 2.04873 2.04794 1.74646 1.73732 1.92236 1.81859 1.83125 2.09172 1.88039 1.90278 1.81687 1.92562 1.84116 2.07851 1.90701 1.88085 2.01439 1.97054 1.94286 1.97521 1.93096 1.85680 1.92769 1.88713 1.88185 2.00397 1.88350 1.80547 1.94162 1.95189 1.86782 1.92577 1.89458 1.86702 1.94158 1.96222 1.86949 1.90032 1.97854 1.93550 1.87910 1.87573 1.89115 1.97619 1.90574 1.92007 1.87824 1.89266 1.88866 2.06943 2.07542 2.13831 2.06744 2.07881 2.13692 2.06534 2.10892 2.10892 2.06529 2.10902 2.10888 2.06519 2.10481 2.11309 2.06565 2.10635 2.11117 2.09723 2.08737 2.09857 2.09758 2.08735 2.09825 2.09682 2.08619 2.10018 2.09737 2.08667 2.09903 2.10348 2.08898 2.09072 2.10355 2.09014 2.08939 -0.83728 -3.10206 1.18201 1.38619 -0.79006 -2.76536 -3.10635 0.92753 -1.09924 2.07806 -0.05372 -2.06564 1.34038 -1.79359 -2.89465 0.25456 -0.59907 2.55015 -1.28642 1.84990 0.65761 -2.48925 2.93965 -0.20721 -0.90784 1.26612 -2.97767 1.35446 -2.75476 -0.71536 -2.94785 1.24433 -0.88753 1.05963 -1.03137 3.11995 -1.22160 2.96943 0.89917 1.07671 -1.01545 -3.08571 -2.86410 -0.71874 1.36884 1.24334 -2.89448 -0.80690 -0.81194 1.33343 -2.86218 1.00912 3.11295 -1.07351 -3.07327 -0.96944 1.12729 -1.01476 1.08908 -3.09738 -3.13567 0.01062 -0.00199 -3.13888 3.13516 -0.02034 0.00151 3.12919 -3.14154 0.00016 0.00551 -3.13598 3.13972 0.00361 -0.00736 3.13971 0.00273 -3.13448 3.13962 0.00242 -0.00222 -3.13803 3.13927 0.00346 -0.00177 3.13649 -3.12938 0.00887 0.00593 3.13109 -3.14116 -0.01600 -0.00309 -3.14159 3.13409 -0.00441 0.00101 -3.12416 3.13679 0.01162 0.00259 3.14109 -3.13564 0.00286 -0.00291 3.12227 -3.12795 -0.00278 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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-0.00003 -0.00002 -0.00002 -0.00012 -0.00015 -0.00013 -0.00004 -0.00004 -0.00005 -0.00009 -0.00011 -0.00011 -0.00032 -0.00040 -0.00030 -0.00038 -0.00032 -0.00040 -0.00008 -0.00008 -0.00009 -0.00008 -0.00009 -0.00008 0.00009 0.00007 0.00007 0.00010 0.00008 0.00008 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 -0.00005 0.00006 0.00005 0.00005 0.00006 0.00005 0.00005 0.00014 0.00017 0.00016 0.00015 0.00018 0.00016 0.00015 0.00018 0.00016 -0.00002 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00008 -0.00009 0.00001 -0.00001 0.00008 0.00010 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 4.04909 3.48483 4.04181 3.49082 2.77756 2.77937 3.38894 2.78381 2.78455 3.39132 2.77574 2.76498 2.76087 2.92008 2.88570 2.06021 2.06309 2.06550 2.06071 2.05999 2.06535 2.08244 2.06223 2.08315 2.06601 2.06355 2.63506 2.63152 2.63614 2.63149 2.62843 2.04682 2.62749 2.04717 2.63424 2.04443 2.63290 2.04454 2.64019 2.04791 2.63895 2.04792 2.63452 2.04790 2.63178 2.04660 2.04873 2.04794 1.74646 1.73734 1.92237 1.81857 1.83128 2.09172 1.88039 1.90277 1.81686 1.92562 1.84117 2.07851 1.90701 1.88085 2.01438 1.97053 1.94288 1.97521 1.93096 1.85680 1.92767 1.88714 1.88186 2.00397 1.88351 1.80546 1.94164 1.95188 1.86780 1.92578 1.89458 1.86700 1.94159 1.96221 1.86949 1.90032 1.97855 1.93549 1.87910 1.87573 1.89116 1.97620 1.90574 1.92007 1.87824 1.89265 1.88866 2.06942 2.07543 2.13831 2.06745 2.07881 2.13692 2.06534 2.10892 2.10891 2.06529 2.10902 2.10888 2.06519 2.10481 2.11310 2.06565 2.10635 2.11117 2.09723 2.08737 2.09858 2.09758 2.08735 2.09825 2.09682 2.08618 2.10018 2.09737 2.08667 2.09903 2.10348 2.08898 2.09072 2.10355 2.09014 2.08939 -0.83730 -3.10208 1.18199 1.38607 -0.79021 -2.76549 -3.10639 0.92748 -1.09929 2.07796 -0.05383 -2.06575 1.34006 -1.79399 -2.89496 0.25418 -0.59939 2.54975 -1.28650 1.84982 0.65753 -2.48933 2.93957 -0.20729 -0.90776 1.26618 -2.97760 1.35456 -2.75468 -0.71528 -2.94789 1.24428 -0.88758 1.05959 -1.03142 3.11990 -1.22154 2.96948 0.89923 1.07677 -1.01540 -3.08565 -2.86396 -0.71857 1.36899 1.24349 -2.89430 -0.80674 -0.81179 1.33361 -2.86202 1.00910 3.11295 -1.07351 -3.07330 -0.96945 1.12728 -1.01478 1.08908 -3.09739 -3.13575 0.01053 -0.00198 -3.13889 3.13525 -0.02024 0.00151 3.12920 -3.14153 0.00016 0.00551 -3.13598 3.13972 0.00361 -0.00736 3.13972 0.00272 -3.13448 3.13963 0.00242 -0.00222 -3.13804 3.13927 0.00345 -0.00177 3.13648 -3.12940 0.00885 0.00592 3.13109 -3.14117 -0.01601 -0.00308 -3.14158 3.13410 -0.00441 0.00101 -3.12417 3.13680 0.01162 0.00259 3.14109 -3.13564 0.00287 -0.00291 3.12228 -3.12796 -0.00277 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000000 0.001249 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.260535e-10 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 1 1 2 2 3 3 3 4 4 4 9 9 9 10 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 18 19 19 20 20 21 21 22 22 23 23 24 24 25 26 3 11 4 12 5 6 15 7 8 16 10 13 14 11 12 27 28 29 30 31 32 33 34 35 36 37 17 19 18 20 21 38 22 39 23 40 24 41 25 42 26 43 25 44 26 45 46 47 2.1427 1.8441 2.1388 1.8473 1.4698 1.4708 1.7933 1.4731 1.4735 1.7946 1.4689 1.4632 1.461 1.5452 1.527 1.0902 1.0917 1.093 1.0905 1.0901 1.0929 1.102 1.0913 1.1024 1.0933 1.092 1.3944 1.3925 1.395 1.3925 1.3909 1.0831 1.3904 1.0833 1.394 1.0819 1.3933 1.0819 1.3971 1.0837 1.3965 1.0837 1.3941 1.0837 1.3927 1.083 1.0841 1.0837 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 4 1 1 1 5 5 6 2 2 2 7 7 8 10 10 13 9 9 9 11 11 12 1 1 1 10 10 28 2 2 2 10 10 30 9 9 9 32 32 33 9 9 9 35 35 36 3 3 17 4 4 18 15 15 21 16 16 22 15 15 23 16 16 24 17 17 25 18 18 26 19 19 25 20 20 26 21 21 23 22 22 24 1 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 11 12 5 6 15 6 15 15 7 8 16 8 16 16 13 14 14 11 12 27 12 27 27 10 28 29 28 29 29 10 30 31 30 31 31 32 33 34 33 34 34 35 36 37 36 37 37 17 19 19 18 20 20 21 38 38 22 39 39 23 40 40 24 41 41 25 42 42 26 43 43 25 44 44 26 45 45 23 46 46 24 47 47 100.0646 99.5412 110.1433 104.1973 104.9231 119.8467 107.7386 109.021 104.0988 110.33 105.4909 119.0898 109.2639 107.7649 115.4159 112.9035 111.3179 113.1711 110.636 106.3869 110.4482 108.1247 107.8223 114.8191 107.9169 103.4456 111.2465 111.8353 107.0183 110.3383 108.5515 106.9722 111.2443 112.4271 107.1139 108.8801 113.362 110.896 107.6647 107.4712 108.3551 113.2273 109.1907 110.012 107.615 108.4417 108.212 118.5697 118.9127 122.5161 118.4557 119.1072 122.4364 118.3352 120.8323 120.832 118.3322 120.8379 120.8299 118.3268 120.5969 121.0714 118.3531 120.6851 120.9611 120.1626 119.5975 120.2394 120.1823 119.5963 120.2206 120.1387 119.5296 120.3314 120.1706 119.5573 120.2654 120.5203 119.6899 119.7896 120.5243 119.756 119.713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 11 11 11 3 3 3 12 12 12 4 4 4 1 1 5 5 6 6 2 2 7 7 8 8 13 13 13 14 14 14 10 10 10 14 14 14 10 10 10 13 13 13 9 9 9 12 12 12 27 27 27 9 9 9 11 11 11 27 27 27 3 3 19 19 3 3 17 17 4 4 20 20 4 4 18 18 15 15 38 38 16 16 39 39 15 15 40 40 16 16 41 41 17 17 42 42 18 18 43 43 19 19 44 44 20 20 45 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 3 3 3 11 11 11 4 4 4 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 10 10 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 17 17 17 17 19 19 19 19 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 25 25 25 25 26 26 26 5 6 15 10 28 29 7 8 16 10 30 31 17 19 17 19 17 19 18 20 18 20 18 20 11 12 27 11 12 27 32 33 34 32 33 34 35 36 37 35 36 37 1 28 29 1 28 29 1 28 29 2 30 31 2 30 31 2 30 31 21 38 21 38 23 40 23 40 22 39 22 39 24 41 24 41 25 42 25 42 26 43 26 43 25 44 25 44 26 45 26 45 23 46 23 46 24 47 24 47 21 46 21 46 22 47 22 -47.9724 -177.7348 67.7244 79.4227 -45.267 -158.4432 -177.9807 53.1433 -62.9819 119.0638 -3.0778 -118.3526 76.7982 -102.7652 -165.8514 14.5852 -34.3241 146.1126 -73.7064 105.9915 37.6786 -142.6235 168.4298 -11.8723 -52.0156 72.5432 -170.6077 77.605 -157.8362 -40.9871 -168.8992 71.2949 -50.8518 60.7125 -59.0934 178.7599 -69.9924 170.1359 51.5189 61.6909 -58.1809 -176.7979 -164.1011 -41.1807 78.4286 71.2382 -165.8414 -46.2322 -46.5205 76.3999 -163.9909 57.818 178.359 -61.5076 -176.0856 -55.5447 64.5887 -58.1413 62.3996 -177.467 -179.6608 0.6085 -0.1141 -179.8448 179.6316 -1.1654 0.0864 179.2894 -179.9968 0.0091 0.316 -179.6781 179.8929 0.2068 -0.4218 179.8921 0.1565 -179.5922 179.8872 0.1385 -0.1272 -179.7961 179.867 0.198 -0.1012 179.7074 -179.3003 0.5084 0.3395 179.3982 -179.9753 -0.9167 -0.1768 -179.9999 179.5703 -0.2528 0.058 -179.0011 179.7248 0.6657 0.1483 179.9712 -179.6588 0.1641 -0.1666 178.8929 -179.2186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 756 A 730 A 730 1160 756 113 113 3292.1839878283 47 47 47 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 -0.0700508179 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.999855 0.000000 2.142677 5.858781 0.000000 5.322173 2.138823 6.099861 0.000000 2.986724 5.138766 1.469822 5.491342 0.000000 2.880989 6.813579 1.470780 6.631205 2.544667 0.000000 6.714934 2.877448 7.277027 1.473132 6.478903 7.792482 0.000000 5.317170 2.989268 6.493893 1.473520 6.200097 6.883600 2.540092 0.000000 4.167336 3.093882 4.720628 4.920756 4.089641 6.098506 5.810635 5.607350 0.000000 2.860193 2.775803 3.681343 4.110959 3.259098 4.935504 5.255671 4.630154 1.468856 0.000000 1.844098 4.175978 3.061504 5.231741 3.267053 4.299793 6.526447 5.445752 2.516243 1.545238 0.000000 3.383293 1.847261 4.665596 3.049054 4.344410 5.670978 4.292313 3.309349 2.463819 1.527044 2.523561 0.000000 4.782701 3.906729 5.681183 5.856056 5.306613 7.064373 6.773300 6.305908 1.463165 2.478545 2.961401 3.098203 0.000000 4.671281 4.200755 4.587104 5.879334 3.759709 6.026518 6.646847 6.741694 1.460987 2.441796 3.163380 3.748266 2.414456 0.000000 3.128293 7.041802 1.793341 7.643750 2.642466 2.664308 8.818005 8.043896 5.146281 4.478143 3.532744 5.726865 5.836840 4.703384 0.000000 4.559710 3.137760 4.840269 1.794614 4.208224 5.171762 2.671174 2.646806 5.027227 3.980745 4.890009 3.463939 6.214147 5.661148 6.521966 0.000000 3.701373 8.175831 2.748130 8.676000 3.903948 3.043259 9.924539 8.904371 6.312758 5.582424 4.398988 6.711926 6.825180 5.966225 1.394412 7.544018 0.000000 5.228353 3.676709 4.959184 2.748150 3.994579 5.324963 3.068094 3.912423 5.215945 4.405382 5.430952 4.264485 6.565177 5.522668 6.562652 1.394988 7.701590 0.000000 3.999805 7.070942 2.751367 7.981463 2.938806 3.861607 9.046314 8.555531 4.746068 4.479273 3.765227 5.918556 5.398086 3.968595 1.392541 6.980432 2.443585 6.851702 0.000000 3.861166 4.046182 4.269639 2.755188 4.050060 4.307437 3.853973 2.939991 5.509152 4.212733 4.691078 3.755670 6.601407 6.156949 6.030884 1.392525 6.859121 2.443143 6.747305 0.000000 4.896486 9.212123 4.039374 9.896266 5.023981 4.402679 11.132431 10.147454 7.020893 6.512313 5.289383 7.732967 7.357937 6.528995 2.391669 8.829978 1.390905 8.937889 2.803565 8.207994 0.000000 5.268109 4.886223 4.492157 4.039436 3.547506 4.611649 4.419946 5.031274 5.856684 4.985889 5.751208 5.152110 7.260934 5.901562 6.084315 2.391700 7.165517 1.390409 6.450635 2.802178 8.406606 0.000000 5.126067 8.257848 4.044105 9.301059 4.325958 5.001244 10.366354 9.847808 5.668099 5.605734 4.781487 7.063259 6.070496 4.791494 2.392596 8.360395 2.803999 8.225880 1.393978 8.118323 2.423613 7.814226 0.000000 3.931094 5.170670 3.725673 4.046650 3.610724 3.398755 4.994718 4.327770 6.120163 4.821224 5.067849 4.746731 7.296725 6.496723 5.513086 2.392303 6.260700 2.802853 6.342103 1.393271 7.634173 2.421832 7.703361 0.000000 5.496988 9.246503 4.548113 10.173468 5.191654 5.217053 11.329661 10.571068 6.738897 6.519949 5.449646 7.885120 7.018145 6.025271 2.754799 9.187469 2.416484 9.166344 2.416259 8.760227 1.397127 8.688704 1.394131 8.264210 0.000000 4.670518 5.517251 3.850658 4.549203 3.334228 3.589271 5.221021 5.196069 6.275834 5.172056 5.581718 5.356064 7.599229 6.375107 5.539743 2.754605 6.426918 2.415727 6.184263 2.414772 7.738859 1.396475 7.543122 1.392675 8.224481 0.000000 2.925036 2.905758 3.156077 3.890656 2.407562 4.365276 4.947852 4.637031 2.061476 1.090219 2.150460 2.130617 3.368839 2.505827 4.187634 3.365592 5.410345 3.545451 4.212310 3.671737 6.431611 3.986163 5.473351 4.100844 6.456024 4.241173 0.000000 2.414813 4.961068 2.995013 6.144539 3.204278 4.358677 7.366750 6.477793 2.671152 2.191426 1.091744 3.468206 3.032923 2.835736 2.915120 5.682175 3.823117 6.024968 2.877809 5.516394 4.524283 6.190863 3.767989 5.704340 4.498294 6.035891 2.609903 0.000000 2.352175 4.471056 3.983326 5.595593 4.342325 5.097196 6.929719 5.579379 2.950054 2.199733 1.093013 2.691614 2.880665 3.833835 4.308148 5.521767 4.948568 6.231953 4.568034 5.272792 5.725570 6.667686 5.404192 5.792719 5.924562 6.465478 3.061413 1.756440 0.000000 2.951664 2.425555 4.396838 2.767459 4.279738 5.164777 4.191419 2.712363 3.415921 2.174346 2.743312 1.090482 4.077999 4.570212 5.670631 2.967280 6.542542 4.019263 6.109691 2.933829 7.678554 4.827300 7.318566 3.980988 8.017839 4.809285 2.494327 3.796435 2.915951 0.000000 3.873300 2.403398 5.427119 3.738319 5.257266 6.448750 4.923891 3.710941 2.763677 2.188680 2.832619 1.090101 2.847736 4.190924 6.303184 4.433848 7.180440 5.309413 6.465590 4.653473 8.106107 6.233421 7.487379 5.693581 8.240966 6.398192 3.060256 3.753952 2.568292 1.754165 0.000000 5.836724 4.380500 6.573035 6.458379 6.057618 7.990283 7.197465 7.018152 2.090526 3.392810 4.010724 3.958970 1.092937 2.656627 6.637332 6.921860 7.664442 7.146400 6.020945 7.455536 8.096466 7.883631 6.576904 8.165759 7.602540 8.360764 4.147604 3.960840 3.962557 5.002018 3.696596 0.000000 4.598789 4.832565 5.493420 6.649802 5.340831 6.881905 7.675540 6.999564 2.152663 2.885551 2.783066 3.717969 1.101980 2.715228 5.352261 6.833579 6.202065 7.206076 4.890994 7.038401 6.591686 7.753378 5.388186 7.602371 6.222233 7.938063 3.773887 2.573313 2.575176 4.548473 3.439333 1.771952 0.000000 4.859472 3.616388 6.104132 5.513747 5.838272 7.392038 6.470683 5.760115 2.114421 2.693700 3.170441 2.751690 1.091284 3.368603 6.436696 6.118168 7.343713 6.669799 6.186684 6.470737 7.957587 7.496684 6.914625 7.325142 7.761156 7.793773 3.711152 3.544693 2.804714 3.701185 2.154095 1.761129 1.778386 0.000000 4.441162 5.073433 4.235083 6.648108 3.657183 5.701172 7.537364 7.393105 2.149412 2.829660 2.983490 4.286722 2.732761 1.102352 3.966009 6.272816 5.149740 6.180580 3.095177 6.562397 5.568773 6.381148 3.770816 6.751084 4.985716 6.661461 2.948235 2.298685 3.644974 4.994573 4.661846 3.084417 2.570454 3.739185 0.000000 5.741592 4.672970 5.648690 6.508888 4.762353 7.086202 7.113229 7.437520 2.092807 3.372155 4.154037 4.500592 2.640684 1.093283 5.647805 6.455750 6.889310 6.230373 4.756775 7.084610 7.323501 6.675938 5.386404 7.475547 6.664283 7.283602 3.494342 3.793626 4.691256 5.424882 4.818880 2.411089 3.025974 3.639399 1.771968 0.000000 4.686968 4.127882 4.234435 5.539234 3.131870 5.592205 6.214648 6.550574 2.102103 2.635566 3.509968 3.906362 3.362180 1.091983 4.576773 5.089437 5.934276 4.736449 3.904459 5.656024 6.615329 5.001194 4.896322 5.874824 6.175505 5.568978 2.225474 3.272207 4.373251 4.591443 4.585938 3.636572 3.731577 4.197471 1.780223 1.770291 0.000000 3.604722 8.389172 2.880327 8.657964 4.244465 2.705610 9.951187 8.746067 6.852036 5.931148 4.705922 6.875917 7.381103 6.678194 2.160027 7.478973 1.083128 7.753269 3.421656 6.619850 2.156859 7.184945 3.887076 5.956706 3.403402 6.271838 5.754003 4.352502 5.179809 6.538091 7.343669 8.298143 6.802521 7.773516 5.951265 7.661956 6.607655 0.000000 6.007763 3.542000 5.739997 2.879190 4.616082 6.251173 2.750059 4.255361 5.233992 4.698745 5.926164 4.542800 6.580648 5.491160 7.223963 2.160764 8.444394 1.083318 7.332643 3.421658 9.615494 2.156548 8.666544 3.886127 9.712130 3.402742 3.886606 6.474291 6.708604 4.517342 5.537428 7.011318 7.333679 6.711454 6.287324 6.032984 4.686493 8.593435 0.000000 4.130139 6.379690 2.881990 7.386686 2.518278 4.152632 8.345212 8.109846 4.054299 3.953856 3.612994 5.444623 4.877122 3.102707 2.154822 6.440326 3.419133 6.185668 1.081868 6.412077 3.885285 5.865014 2.161086 6.102947 3.403144 5.820364 3.575872 2.793680 4.527184 5.754685 6.064988 5.410211 4.549451 5.735659 2.360521 3.865642 2.906883 4.308147 6.548241 0.000000 3.766969 4.192765 4.662959 2.888861 4.702526 4.669556 4.139965 2.517665 5.741423 4.377940 4.683171 3.666985 6.646351 6.576374 6.356603 2.155779 7.050336 3.419697 7.162576 1.081923 8.392266 3.884033 8.488648 2.159342 9.029769 3.400871 4.089944 5.620739 5.056126 2.664107 4.375566 7.559840 7.042985 6.360231 6.938825 7.516075 6.232548 6.718952 4.309601 6.924331 0.000000 5.597014 10.130512 4.892351 10.745431 5.990788 5.034848 12.020754 10.899256 7.993715 7.437367 6.130085 8.582557 8.250577 7.566735 3.377120 9.672039 2.144294 9.842624 3.887255 8.949576 1.083709 9.281579 3.405130 8.338188 2.156713 8.514876 7.399518 5.425178 6.454940 8.462497 8.902095 9.008006 7.433961 8.791510 6.597521 8.357820 7.682273 2.481311 10.567386 4.968963 9.061870 0.000000 6.072725 5.567870 5.008158 4.891929 3.907699 5.144206 5.060242 6.000025 6.325253 5.638314 6.443461 5.962747 7.773733 6.148688 6.433662 3.377248 7.557275 2.143837 6.649594 3.885869 8.719718 1.083710 7.955452 3.403175 8.893521 2.155929 4.583033 6.747410 7.420155 5.760761 7.050262 8.298691 8.268145 8.119425 6.630520 6.823831 5.146615 7.664752 2.480860 5.994579 4.967732 9.620887 0.000000 5.948491 8.543845 4.897567 9.753743 4.928388 5.943225 10.733822 10.397386 5.780061 5.982344 5.336266 7.485733 6.112585 4.725399 3.377213 8.898285 3.887695 8.668928 2.146326 8.800867 3.406220 8.310343 1.083704 8.448251 2.154983 8.195309 5.871899 4.276031 5.940649 7.873519 7.879372 6.445745 5.445602 7.051980 3.703043 5.112892 4.886659 4.970770 8.991155 2.486533 9.217382 4.301102 8.361494 0.000000 3.871307 6.001835 3.721328 4.900447 4.002610 3.030680 5.933000 4.929311 6.746262 5.370859 5.320776 5.325919 7.825427 7.127387 5.436483 3.376418 5.955678 3.885806 6.454288 2.145420 7.344524 3.403401 7.753808 1.083017 8.136660 2.152405 4.752340 5.929466 5.967753 4.461331 6.180592 8.762115 8.007412 7.829327 7.243948 8.156759 6.577531 5.480191 4.969076 6.395025 2.484205 7.934545 4.297869 8.595890 0.000000 6.513323 10.188735 5.632252 11.198774 6.243178 6.268359 12.347193 11.594632 7.552582 7.451338 6.375518 8.826870 7.708024 6.786992 3.838940 10.249770 3.395732 10.213096 3.396758 9.838409 2.151230 9.736476 2.149599 9.347429 1.084142 9.292194 7.440075 5.387539 6.766393 9.005774 9.120556 8.209389 6.845472 8.474675 5.711903 7.315689 7.005539 4.296713 10.727574 4.298773 10.094021 2.479889 9.904327 2.480029 9.207950 0.000000 5.124886 6.529961 3.936014 5.632831 3.547007 3.391650 6.273844 6.247547 6.996360 5.922720 6.166158 6.270705 8.321948 6.929304 5.479444 3.838250 6.256876 3.394939 6.171914 3.394268 7.531302 2.151002 7.464311 2.147128 8.059917 1.083722 4.966302 6.484773 7.089292 5.731929 7.304879 9.083953 8.566614 8.596925 7.093865 7.842324 6.086117 6.067078 4.296134 5.904957 4.294898 8.255645 2.479828 8.145304 2.475684 9.103206 0.000000 C17H21NO4S4 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 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0442,-.2763,-1.7657;3.0563,1.8436,.1551;-1.9097,-1.2569,-.0686;4.0557,.0009,-.2692;-1.1711,-.9027,1.1518;-2.0122,-2.6655,-.4793;5.222,.0097,.6306;4.2711,-.1425,-1.7198;.1903,2.9157,.612;.3052,1.6816,-.1763;-.9034,1.441,-1.1086;1.606,1.673,-.9761;-.0983,4.127,-.1563;-.7148,2.7809,1.7508;-3.5593,-.5674,.0716;2.9202,-1.2898,.246;-4.5442,-1.0099,-.8107;2.7489,-1.5183,1.6114;-3.8065,.3938,1.0484;2.2395,-2.0203,-.7247;-5.82,-.4667,-.7023;1.8686,-2.519,2.0077;-5.091,.9271,1.1415;1.3636,-3.0202,-.3073;-6.0913,.4998,.2695;1.1784,-3.2663,1.0509;.3489,.8616,.5408;-1.8429,1.688,-.6102;-.8491,2.0549,-2.0113;1.7151,.7478,-1.543;1.6607,2.495,-1.69;.0344,4.997,.4918;-1.1262,4.1588,-.5524;.5954,4.2323,-.9922;-1.7734,2.6917,1.4566;-.6223,3.6631,2.3899;-.445,1.9023,2.3406;-4.3224,-1.7611,-1.5589;3.2881,-.9309,2.3447;-3.0218,.7063,1.7245;2.3928,-1.818,-1.7765;-6.6028,-.8007,-1.3733;1.7174,-2.7117,3.0633;-5.3062,1.673,1.8977;.8167,-3.5937,-1.0455;-7.0884,.918,.3472;.4818,-4.0336,1.3677; 0.2744742 0.1111152 0.0921318 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= 730 RedAO= T EigKep= 1.21D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 748 748 748 748 748 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2609.20405748731 -2609.20405748744 -0.000000000129 -2609.20405749 2 2.602722046739e+03 -1.273888868675e+04 4.234849407062e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548589842 LenY= 7548017550 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14539 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 770000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.97D-14 1.00D-09 XBig12= 3.39D+02 4.45D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.97D-14 1.00D-09 XBig12= 8.28D+01 1.19D+00. 141 vectors produced by pass 2 Test12= 6.97D-14 1.00D-09 XBig12= 7.25D-01 8.30D-02. 141 vectors produced by pass 3 Test12= 6.97D-14 1.00D-09 XBig12= 3.24D-03 4.28D-03. 141 vectors produced by pass 4 Test12= 6.97D-14 1.00D-09 XBig12= 1.20D-05 2.76D-04. 130 vectors produced by pass 5 Test12= 6.97D-14 1.00D-09 XBig12= 2.17D-08 1.13D-05. 62 vectors produced by pass 6 Test12= 6.97D-14 1.00D-09 XBig12= 2.96D-11 4.61D-07. 5 vectors produced by pass 7 Test12= 6.97D-14 1.00D-09 XBig12= 4.14D-14 2.07D-08. 2 vectors produced by pass 8 Test12= 6.97D-14 1.00D-09 XBig12= 1.02D-16 1.26D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 904 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 415.97 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 453.834 12.727 416.092 -2.469 17.536 377.986 485.921 17.147 477.993 5.296 33.603 485.532 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT58384.900S 2024-08-22T16:16:16.000 -89.07579 -89.07031 -88.88351 -88.87824 -19.14395 -19.14322 -19.13985 -19.13870 -14.31493 -10.22823 -10.22318 -10.21709 -10.21664 -10.21246 -10.20353 -10.20352 -10.19834 -10.19822 -10.19543 -10.19389 -10.19378 -10.18859 -10.18769 -10.18650 -10.18463 -10.18283 -8.13965 -8.13438 -7.96921 -7.96368 -6.10218 -6.10174 -6.10038 -6.09695 -6.09635 -6.09512 -5.93372 -5.92934 -5.92826 -5.92379 -5.92233 -5.91677 -1.13372 -1.12803 -1.03216 -1.02601 -0.93343 -0.88830 -0.88271 -0.83127 -0.81339 -0.79148 -0.78092 -0.77347 -0.76779 -0.74296 -0.70784 -0.70075 -0.67639 -0.64980 -0.64317 -0.63150 -0.62594 -0.59806 -0.59275 -0.57182 -0.55007 -0.54539 -0.51570 -0.51156 -0.50028 -0.49616 -0.49365 -0.49017 -0.48672 -0.47362 -0.46967 -0.46460 -0.46226 -0.45801 -0.45627 -0.44690 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1.60349 1.61577 1.61929 1.62773 1.63146 1.64286 1.64416 1.64704 1.64912 1.65376 1.65930 1.66926 1.67317 1.67991 1.69006 1.69313 1.69597 1.70623 1.71591 1.72278 1.72672 1.73330 1.74023 1.74680 1.75540 1.76140 1.76812 1.77956 1.78032 1.78655 1.79265 1.79705 1.81021 1.81727 1.81887 1.82812 1.84383 1.84979 1.85356 1.86434 1.87691 1.88190 1.89456 1.90183 1.91130 1.91476 1.92114 1.92861 1.92917 1.93330 1.94121 1.94700 1.94971 1.96030 1.96401 1.96931 1.97401 1.98036 1.99097 1.99768 2.01030 2.01401 2.02524 2.02857 2.03806 2.04311 2.04629 2.05684 2.07493 2.07649 2.08311 2.08529 2.08836 2.10387 2.11052 2.12482 2.13565 2.15069 2.16879 2.18200 2.19488 2.21856 2.23421 2.28106 2.28593 2.29430 2.31318 2.32172 2.32823 2.33540 2.34943 2.35468 2.37134 2.38947 2.39647 2.41198 2.41564 2.43581 2.44242 2.45769 2.47491 2.48577 2.50394 2.50836 2.51719 2.53329 2.54504 2.55935 2.57353 2.59401 2.59509 2.61527 2.62632 2.62750 2.64911 2.65468 2.66022 2.67130 2.67530 2.68009 2.69701 2.71184 2.72055 2.72472 2.73956 2.74114 2.75308 2.75692 2.76169 2.76903 2.76974 2.78316 2.78384 2.78763 2.79320 2.79967 2.80808 2.81500 2.81809 2.82025 2.82235 2.82466 2.82867 2.84186 2.84314 2.85078 2.85587 2.85828 2.86138 2.86533 2.87309 2.87987 2.88502 2.88892 2.89467 2.89657 2.90441 2.91615 2.92489 2.92943 2.93066 2.93661 2.94956 2.96904 2.98426 2.99193 2.99726 3.00468 3.01360 3.03941 3.06491 3.07399 3.08369 3.09526 3.10607 3.15328 3.17546 3.17926 3.18356 3.21119 3.23804 3.25154 3.27650 3.34467 3.36226 3.37285 3.38803 3.39775 3.46600 3.47365 3.49187 3.51662 3.52313 3.55470 3.55692 3.57457 3.58278 3.59547 3.63522 3.64768 3.72283 3.75267 3.76179 3.78174 3.78690 3.79304 3.81530 3.83116 3.85618 3.98324 3.98802 4.03128 4.04090 4.07072 4.13637 4.14639 4.15131 4.15278 4.15935 4.29338 4.82742 4.83077 4.87196 4.89855 5.03798 5.04559 5.05422 5.07556 5.10092 5.12202 5.13728 5.15272 5.15570 5.21534 5.27376 5.29840 7.97124 7.99384 8.13634 8.22405 17.33732 17.34235 17.35715 17.40451 17.42636 17.43688 17.45083 17.48146 17.49688 17.50207 17.55351 17.56901 23.57846 23.60003 23.82575 23.87539 23.88359 23.94024 23.95308 23.96494 23.96708 23.96988 23.97143 24.05561 24.06433 24.08027 24.08867 24.17779 24.18600 35.55817 49.87126 49.89006 49.90997 49.93480 189.16645 189.19280 189.25183 189.35671 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 S S S S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.508192 0.124428 -0.724077 -0.137391 -0.010922 -0.120462 -0.209611 -0.166423 0.262755 0.066276 -1.390717 -0.604610 -0.365886 -0.305118 1.070845 0.592141 -0.031121 -0.427968 -0.570512 -0.134186 -0.177021 -0.300985 -0.386507 -0.086041 -0.162186 -0.283646 0.181186 0.295356 0.269003 0.197561 0.254865 0.164113 0.149414 0.170681 0.141196 0.160977 0.170894 0.195415 0.192807 0.200614 0.186388 0.175049 0.170020 0.174201 0.174827 0.173891 0.172293 -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 S S S S O O O O N C C C C C C C C C C C C C C C C C 0.508192 0.124428 -0.724077 -0.137391 -0.010922 -0.120462 -0.209611 -0.166423 0.262755 0.247462 -0.826358 -0.152183 0.118322 0.167949 1.070845 0.592141 0.164294 -0.235161 -0.369897 0.052202 -0.001972 -0.130966 -0.212306 0.088786 0.011705 -0.111354 -0.00000 -5.69924704e+00 1.87832827e+00 -7.13608864e-04 4.53834234e+02 1.27273793e+01 4.16091753e+02 -2.46888350e+00 1.75356152e+01 3.77986400e+02 -19.5651 -8.7865 -0.0013 0.0012 0.0021 3.4775 17.6335 20.5161 26.2508 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.2980 17.6620 25.9807 31.6041 43.0410 43.8831 58.2071 69.7196 79.0519 93.9582 97.5850 119.2024 145.3702 162.3393 182.8617 188.0742 209.9242 225.0190 233.0927 244.4684 254.0118 261.2247 276.0172 296.4631 306.6509 310.1471 324.4699 337.6020 344.1130 384.7786 405.8757 407.0225 409.8835 416.1066 446.4242 460.8539 463.1756 478.7443 505.3654 511.0273 516.1071 571.0893 574.6348 623.6122 624.5092 688.0183 693.6285 694.9200 711.9764 712.9008 730.4788 755.8112 758.3362 762.9421 829.0993 848.8127 850.7685 922.9502 944.3423 948.4498 995.6642 998.9344 1006.3734 1010.7676 1011.4141 1019.7565 1021.4695 1029.5592 1034.6090 1034.9635 1055.1341 1058.3394 1061.9924 1090.3617 1095.1646 1099.1979 1108.1143 1108.6026 1119.3337 1171.2322 1182.5540 1185.3615 1186.7339 1192.6241 1202.8479 1203.3508 1221.6914 1237.0581 1264.2455 1285.1216 1308.0472 1309.6084 1332.2543 1333.0187 1348.2339 1348.9193 1383.4298 1420.2816 1445.5975 1447.7323 1462.8665 1471.2627 1472.9391 1473.2183 1477.8627 1489.7261 1502.4244 1502.9765 1503.0693 1513.5762 1614.9568 1615.3644 1622.7404 1623.2503 2948.8636 2953.3987 3056.8172 3058.4810 3062.1431 3078.1552 3094.6537 3103.2245 3105.2012 3109.8714 3127.8475 3176.1657 3178.7462 3186.2609 3188.5963 3194.2886 3196.4935 3201.7011 3202.7242 3211.8837 3215.0546 4.2248 5.5503 7.2313 5.2819 8.0185 5.2381 4.5888 4.2824 4.3344 5.2443 5.2837 5.4483 6.2025 5.2972 6.7198 5.9448 5.4407 3.3091 4.4506 4.2804 1.3761 3.0236 1.5742 2.0316 6.0236 7.9927 5.4781 8.3674 7.9653 4.2627 4.0980 3.5777 3.9116 4.1943 3.2317 4.8437 5.0831 3.8343 5.6537 10.6697 3.5387 8.9861 9.0708 6.4668 6.4685 2.4226 2.4994 3.9190 6.3418 6.4579 4.6918 1.4868 1.4955 2.6547 2.0606 1.2496 1.2465 2.2510 1.3185 1.3180 1.3794 1.3908 2.9963 6.2686 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Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C17H21NO4S4)] 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 0 410.4461999999998 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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 Bensultap CONF163 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 32 32 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 756 A 730 A 730 1160 756 113 113 3292.1839878283 47 47 47 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 -0.0700508179 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.999855 0.000000 2.142677 5.858781 0.000000 5.322173 2.138823 6.099861 0.000000 2.986724 5.138766 1.469822 5.491342 0.000000 2.880989 6.813579 1.470780 6.631205 2.544667 0.000000 6.714934 2.877448 7.277027 1.473132 6.478903 7.792482 0.000000 5.317170 2.989268 6.493893 1.473520 6.200097 6.883600 2.540092 0.000000 4.167336 3.093882 4.720628 4.920756 4.089641 6.098506 5.810635 5.607350 0.000000 2.860193 2.775803 3.681343 4.110959 3.259098 4.935504 5.255671 4.630154 1.468856 0.000000 1.844098 4.175978 3.061504 5.231741 3.267053 4.299793 6.526447 5.445752 2.516243 1.545238 0.000000 3.383293 1.847261 4.665596 3.049054 4.344410 5.670978 4.292313 3.309349 2.463819 1.527044 2.523561 0.000000 4.782701 3.906729 5.681183 5.856056 5.306613 7.064373 6.773300 6.305908 1.463165 2.478545 2.961401 3.098203 0.000000 4.671281 4.200755 4.587104 5.879334 3.759709 6.026518 6.646847 6.741694 1.460987 2.441796 3.163380 3.748266 2.414456 0.000000 3.128293 7.041802 1.793341 7.643750 2.642466 2.664308 8.818005 8.043896 5.146281 4.478143 3.532744 5.726865 5.836840 4.703384 0.000000 4.559710 3.137760 4.840269 1.794614 4.208224 5.171762 2.671174 2.646806 5.027227 3.980745 4.890009 3.463939 6.214147 5.661148 6.521966 0.000000 3.701373 8.175831 2.748130 8.676000 3.903948 3.043259 9.924539 8.904371 6.312758 5.582424 4.398988 6.711926 6.825180 5.966225 1.394412 7.544018 0.000000 5.228353 3.676709 4.959184 2.748150 3.994579 5.324963 3.068094 3.912423 5.215945 4.405382 5.430952 4.264485 6.565177 5.522668 6.562652 1.394988 7.701590 0.000000 3.999805 7.070942 2.751367 7.981463 2.938806 3.861607 9.046314 8.555531 4.746068 4.479273 3.765227 5.918556 5.398086 3.968595 1.392541 6.980432 2.443585 6.851702 0.000000 3.861166 4.046182 4.269639 2.755188 4.050060 4.307437 3.853973 2.939991 5.509152 4.212733 4.691078 3.755670 6.601407 6.156949 6.030884 1.392525 6.859121 2.443143 6.747305 0.000000 4.896486 9.212123 4.039374 9.896266 5.023981 4.402679 11.132431 10.147454 7.020893 6.512313 5.289383 7.732967 7.357937 6.528995 2.391669 8.829978 1.390905 8.937889 2.803565 8.207994 0.000000 5.268109 4.886223 4.492157 4.039436 3.547506 4.611649 4.419946 5.031274 5.856684 4.985889 5.751208 5.152110 7.260934 5.901562 6.084315 2.391700 7.165517 1.390409 6.450635 2.802178 8.406606 0.000000 5.126067 8.257848 4.044105 9.301059 4.325958 5.001244 10.366354 9.847808 5.668099 5.605734 4.781487 7.063259 6.070496 4.791494 2.392596 8.360395 2.803999 8.225880 1.393978 8.118323 2.423613 7.814226 0.000000 3.931094 5.170670 3.725673 4.046650 3.610724 3.398755 4.994718 4.327770 6.120163 4.821224 5.067849 4.746731 7.296725 6.496723 5.513086 2.392303 6.260700 2.802853 6.342103 1.393271 7.634173 2.421832 7.703361 0.000000 5.496988 9.246503 4.548113 10.173468 5.191654 5.217053 11.329661 10.571068 6.738897 6.519949 5.449646 7.885120 7.018145 6.025271 2.754799 9.187469 2.416484 9.166344 2.416259 8.760227 1.397127 8.688704 1.394131 8.264210 0.000000 4.670518 5.517251 3.850658 4.549203 3.334228 3.589271 5.221021 5.196069 6.275834 5.172056 5.581718 5.356064 7.599229 6.375107 5.539743 2.754605 6.426918 2.415727 6.184263 2.414772 7.738859 1.396475 7.543122 1.392675 8.224481 0.000000 2.925036 2.905758 3.156077 3.890656 2.407562 4.365276 4.947852 4.637031 2.061476 1.090219 2.150460 2.130617 3.368839 2.505827 4.187634 3.365592 5.410345 3.545451 4.212310 3.671737 6.431611 3.986163 5.473351 4.100844 6.456024 4.241173 0.000000 2.414813 4.961068 2.995013 6.144539 3.204278 4.358677 7.366750 6.477793 2.671152 2.191426 1.091744 3.468206 3.032923 2.835736 2.915120 5.682175 3.823117 6.024968 2.877809 5.516394 4.524283 6.190863 3.767989 5.704340 4.498294 6.035891 2.609903 0.000000 2.352175 4.471056 3.983326 5.595593 4.342325 5.097196 6.929719 5.579379 2.950054 2.199733 1.093013 2.691614 2.880665 3.833835 4.308148 5.521767 4.948568 6.231953 4.568034 5.272792 5.725570 6.667686 5.404192 5.792719 5.924562 6.465478 3.061413 1.756440 0.000000 2.951664 2.425555 4.396838 2.767459 4.279738 5.164777 4.191419 2.712363 3.415921 2.174346 2.743312 1.090482 4.077999 4.570212 5.670631 2.967280 6.542542 4.019263 6.109691 2.933829 7.678554 4.827300 7.318566 3.980988 8.017839 4.809285 2.494327 3.796435 2.915951 0.000000 3.873300 2.403398 5.427119 3.738319 5.257266 6.448750 4.923891 3.710941 2.763677 2.188680 2.832619 1.090101 2.847736 4.190924 6.303184 4.433848 7.180440 5.309413 6.465590 4.653473 8.106107 6.233421 7.487379 5.693581 8.240966 6.398192 3.060256 3.753952 2.568292 1.754165 0.000000 5.836724 4.380500 6.573035 6.458379 6.057618 7.990283 7.197465 7.018152 2.090526 3.392810 4.010724 3.958970 1.092937 2.656627 6.637332 6.921860 7.664442 7.146400 6.020945 7.455536 8.096466 7.883631 6.576904 8.165759 7.602540 8.360764 4.147604 3.960840 3.962557 5.002018 3.696596 0.000000 4.598789 4.832565 5.493420 6.649802 5.340831 6.881905 7.675540 6.999564 2.152663 2.885551 2.783066 3.717969 1.101980 2.715228 5.352261 6.833579 6.202065 7.206076 4.890994 7.038401 6.591686 7.753378 5.388186 7.602371 6.222233 7.938063 3.773887 2.573313 2.575176 4.548473 3.439333 1.771952 0.000000 4.859472 3.616388 6.104132 5.513747 5.838272 7.392038 6.470683 5.760115 2.114421 2.693700 3.170441 2.751690 1.091284 3.368603 6.436696 6.118168 7.343713 6.669799 6.186684 6.470737 7.957587 7.496684 6.914625 7.325142 7.761156 7.793773 3.711152 3.544693 2.804714 3.701185 2.154095 1.761129 1.778386 0.000000 4.441162 5.073433 4.235083 6.648108 3.657183 5.701172 7.537364 7.393105 2.149412 2.829660 2.983490 4.286722 2.732761 1.102352 3.966009 6.272816 5.149740 6.180580 3.095177 6.562397 5.568773 6.381148 3.770816 6.751084 4.985716 6.661461 2.948235 2.298685 3.644974 4.994573 4.661846 3.084417 2.570454 3.739185 0.000000 5.741592 4.672970 5.648690 6.508888 4.762353 7.086202 7.113229 7.437520 2.092807 3.372155 4.154037 4.500592 2.640684 1.093283 5.647805 6.455750 6.889310 6.230373 4.756775 7.084610 7.323501 6.675938 5.386404 7.475547 6.664283 7.283602 3.494342 3.793626 4.691256 5.424882 4.818880 2.411089 3.025974 3.639399 1.771968 0.000000 4.686968 4.127882 4.234435 5.539234 3.131870 5.592205 6.214648 6.550574 2.102103 2.635566 3.509968 3.906362 3.362180 1.091983 4.576773 5.089437 5.934276 4.736449 3.904459 5.656024 6.615329 5.001194 4.896322 5.874824 6.175505 5.568978 2.225474 3.272207 4.373251 4.591443 4.585938 3.636572 3.731577 4.197471 1.780223 1.770291 0.000000 3.604722 8.389172 2.880327 8.657964 4.244465 2.705610 9.951187 8.746067 6.852036 5.931148 4.705922 6.875917 7.381103 6.678194 2.160027 7.478973 1.083128 7.753269 3.421656 6.619850 2.156859 7.184945 3.887076 5.956706 3.403402 6.271838 5.754003 4.352502 5.179809 6.538091 7.343669 8.298143 6.802521 7.773516 5.951265 7.661956 6.607655 0.000000 6.007763 3.542000 5.739997 2.879190 4.616082 6.251173 2.750059 4.255361 5.233992 4.698745 5.926164 4.542800 6.580648 5.491160 7.223963 2.160764 8.444394 1.083318 7.332643 3.421658 9.615494 2.156548 8.666544 3.886127 9.712130 3.402742 3.886606 6.474291 6.708604 4.517342 5.537428 7.011318 7.333679 6.711454 6.287324 6.032984 4.686493 8.593435 0.000000 4.130139 6.379690 2.881990 7.386686 2.518278 4.152632 8.345212 8.109846 4.054299 3.953856 3.612994 5.444623 4.877122 3.102707 2.154822 6.440326 3.419133 6.185668 1.081868 6.412077 3.885285 5.865014 2.161086 6.102947 3.403144 5.820364 3.575872 2.793680 4.527184 5.754685 6.064988 5.410211 4.549451 5.735659 2.360521 3.865642 2.906883 4.308147 6.548241 0.000000 3.766969 4.192765 4.662959 2.888861 4.702526 4.669556 4.139965 2.517665 5.741423 4.377940 4.683171 3.666985 6.646351 6.576374 6.356603 2.155779 7.050336 3.419697 7.162576 1.081923 8.392266 3.884033 8.488648 2.159342 9.029769 3.400871 4.089944 5.620739 5.056126 2.664107 4.375566 7.559840 7.042985 6.360231 6.938825 7.516075 6.232548 6.718952 4.309601 6.924331 0.000000 5.597014 10.130512 4.892351 10.745431 5.990788 5.034848 12.020754 10.899256 7.993715 7.437367 6.130085 8.582557 8.250577 7.566735 3.377120 9.672039 2.144294 9.842624 3.887255 8.949576 1.083709 9.281579 3.405130 8.338188 2.156713 8.514876 7.399518 5.425178 6.454940 8.462497 8.902095 9.008006 7.433961 8.791510 6.597521 8.357820 7.682273 2.481311 10.567386 4.968963 9.061870 0.000000 6.072725 5.567870 5.008158 4.891929 3.907699 5.144206 5.060242 6.000025 6.325253 5.638314 6.443461 5.962747 7.773733 6.148688 6.433662 3.377248 7.557275 2.143837 6.649594 3.885869 8.719718 1.083710 7.955452 3.403175 8.893521 2.155929 4.583033 6.747410 7.420155 5.760761 7.050262 8.298691 8.268145 8.119425 6.630520 6.823831 5.146615 7.664752 2.480860 5.994579 4.967732 9.620887 0.000000 5.948491 8.543845 4.897567 9.753743 4.928388 5.943225 10.733822 10.397386 5.780061 5.982344 5.336266 7.485733 6.112585 4.725399 3.377213 8.898285 3.887695 8.668928 2.146326 8.800867 3.406220 8.310343 1.083704 8.448251 2.154983 8.195309 5.871899 4.276031 5.940649 7.873519 7.879372 6.445745 5.445602 7.051980 3.703043 5.112892 4.886659 4.970770 8.991155 2.486533 9.217382 4.301102 8.361494 0.000000 3.871307 6.001835 3.721328 4.900447 4.002610 3.030680 5.933000 4.929311 6.746262 5.370859 5.320776 5.325919 7.825427 7.127387 5.436483 3.376418 5.955678 3.885806 6.454288 2.145420 7.344524 3.403401 7.753808 1.083017 8.136660 2.152405 4.752340 5.929466 5.967753 4.461331 6.180592 8.762115 8.007412 7.829327 7.243948 8.156759 6.577531 5.480191 4.969076 6.395025 2.484205 7.934545 4.297869 8.595890 0.000000 6.513323 10.188735 5.632252 11.198774 6.243178 6.268359 12.347193 11.594632 7.552582 7.451338 6.375518 8.826870 7.708024 6.786992 3.838940 10.249770 3.395732 10.213096 3.396758 9.838409 2.151230 9.736476 2.149599 9.347429 1.084142 9.292194 7.440075 5.387539 6.766393 9.005774 9.120556 8.209389 6.845472 8.474675 5.711903 7.315689 7.005539 4.296713 10.727574 4.298773 10.094021 2.479889 9.904327 2.480029 9.207950 0.000000 5.124886 6.529961 3.936014 5.632831 3.547007 3.391650 6.273844 6.247547 6.996360 5.922720 6.166158 6.270705 8.321948 6.929304 5.479444 3.838250 6.256876 3.394939 6.171914 3.394268 7.531302 2.151002 7.464311 2.147128 8.059917 1.083722 4.966302 6.484773 7.089292 5.731929 7.304879 9.083953 8.566614 8.596925 7.093865 7.842324 6.086117 6.067078 4.296134 5.904957 4.294898 8.255645 2.479828 8.145304 2.475684 9.103206 0.000000 C17H21NO4S4 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 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0442,-.2763,-1.7657;3.0563,1.8436,.1551;-1.9097,-1.2569,-.0686;4.0557,.0009,-.2692;-1.1711,-.9027,1.1518;-2.0122,-2.6655,-.4793;5.222,.0097,.6306;4.2711,-.1425,-1.7198;.1903,2.9157,.612;.3052,1.6816,-.1763;-.9034,1.441,-1.1086;1.606,1.673,-.9761;-.0983,4.127,-.1563;-.7148,2.7809,1.7508;-3.5593,-.5674,.0716;2.9202,-1.2898,.246;-4.5442,-1.0099,-.8107;2.7489,-1.5183,1.6114;-3.8065,.3938,1.0484;2.2395,-2.0203,-.7247;-5.82,-.4667,-.7023;1.8686,-2.519,2.0077;-5.091,.9271,1.1415;1.3636,-3.0202,-.3073;-6.0913,.4998,.2695;1.1784,-3.2663,1.0509;.3489,.8616,.5408;-1.8429,1.688,-.6102;-.8491,2.0549,-2.0113;1.7151,.7478,-1.543;1.6607,2.495,-1.69;.0344,4.997,.4918;-1.1262,4.1588,-.5524;.5954,4.2323,-.9922;-1.7734,2.6917,1.4566;-.6223,3.6631,2.3899;-.445,1.9023,2.3406;-4.3224,-1.7611,-1.5589;3.2881,-.9309,2.3447;-3.0218,.7063,1.7245;2.3928,-1.818,-1.7765;-6.6028,-.8007,-1.3733;1.7174,-2.7117,3.0633;-5.3062,1.673,1.8977;.8167,-3.5937,-1.0455;-7.0884,.918,.3472;.4818,-4.0336,1.3677; 0.2744742 0.1111152 0.0921318 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= 730 RedAO= T EigKep= 1.21D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 748 748 748 748 748 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2609.20405748766 -2609.20405748750 0.000000000156 -2609.20405749 2 2.602722046740e+03 -1.273888868680e+04 4.234849407109e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548589842 LenY= 7548017550 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. PT674.800S 2024-08-22T16:17:42.000 -89.07579 -89.07031 -88.88351 -88.87824 -19.14395 -19.14322 -19.13985 -19.13870 -14.31493 -10.22823 -10.22318 -10.21709 -10.21664 -10.21246 -10.20353 -10.20352 -10.19834 -10.19822 -10.19543 -10.19389 -10.19378 -10.18859 -10.18769 -10.18650 -10.18463 -10.18283 -8.13965 -8.13438 -7.96921 -7.96368 -6.10218 -6.10174 -6.10038 -6.09695 -6.09635 -6.09512 -5.93372 -5.92934 -5.92826 -5.92379 -5.92233 -5.91677 -1.13372 -1.12803 -1.03216 -1.02601 -0.93343 -0.88830 -0.88271 -0.83127 -0.81339 -0.79148 -0.78092 -0.77347 -0.76779 -0.74296 -0.70784 -0.70075 -0.67639 -0.64980 -0.64317 -0.63150 -0.62594 -0.59806 -0.59275 -0.57182 -0.55007 -0.54539 -0.51570 -0.51156 -0.50028 -0.49616 -0.49365 -0.49017 -0.48672 -0.47362 -0.46967 -0.46460 -0.46226 -0.45801 -0.45627 -0.44690 -0.44118 -0.43744 -0.43411 -0.41491 -0.39826 -0.39505 -0.39168 -0.38804 -0.38461 -0.38277 -0.37456 -0.36968 -0.36821 -0.36416 -0.36076 -0.35815 -0.35584 -0.35242 -0.34714 -0.34208 -0.33424 -0.32913 -0.30978 -0.30763 -0.29527 -0.28631 -0.28039 -0.27576 -0.26678 -0.25854 -0.22277 -0.07740 -0.06959 -0.03890 -0.03503 -0.03269 -0.02841 -0.00264 0.00192 0.00570 0.01115 0.01791 0.01955 0.02453 0.02949 0.03277 0.03633 0.03738 0.04120 0.04438 0.04582 0.04923 0.05217 0.05559 0.05662 0.05901 0.06144 0.06506 0.06910 0.07170 0.07417 0.07528 0.07819 0.08129 0.08426 0.08631 0.08667 0.09076 0.09331 0.09664 0.09779 0.09975 0.10277 0.10805 0.10941 0.11145 0.11444 0.11734 0.12021 0.12463 0.12533 0.13134 0.13368 0.13721 0.13936 0.14024 0.14111 0.14679 0.14766 0.14974 0.15116 0.15387 0.16095 0.16166 0.16571 0.16852 0.16973 0.17270 0.17566 0.17806 0.17886 0.18287 0.18466 0.18602 0.18799 0.19192 0.19353 0.19442 0.19539 0.20059 0.20170 0.20456 0.20591 0.20879 0.20966 0.21064 0.21349 0.21560 0.21869 0.22124 0.22407 0.22548 0.22829 0.23082 0.23336 0.23432 0.23489 0.24122 0.24216 0.24353 0.24679 0.24853 0.24998 0.25339 0.25629 0.25941 0.26297 0.26444 0.26754 0.26790 0.27136 0.27294 0.27593 0.27889 0.28131 0.28172 0.28405 0.28975 0.29463 0.29682 0.29913 0.30168 0.30347 0.30829 0.31022 0.31141 0.31354 0.31582 0.32265 0.32456 0.32485 0.32591 0.32918 0.33214 0.33310 0.33694 0.33965 0.34495 0.35023 0.35224 0.35532 0.36013 0.36170 0.36974 0.37231 0.37526 0.37744 0.38180 0.38727 0.39364 0.39675 0.40683 0.41347 0.41492 0.41725 0.42199 0.42545 0.42853 0.43525 0.43915 0.44752 0.44936 0.45170 0.45771 0.46524 0.47204 0.47752 0.48911 0.49393 0.50193 0.50300 0.50948 0.51197 0.52102 0.53002 0.53269 0.53656 0.54448 0.54930 0.55512 0.55824 0.55960 0.56190 0.56813 0.57778 0.58180 0.58757 0.58925 0.59632 0.60128 0.60775 0.61096 0.61905 0.62384 0.62854 0.63744 0.64372 0.64580 0.65033 0.65277 0.65499 0.66298 0.66720 0.67238 0.67880 0.68056 0.68431 0.68782 0.69149 0.69344 0.69619 0.69718 0.70389 0.70894 0.71392 0.71743 0.72084 0.72574 0.73260 0.73569 0.73871 0.74576 0.74657 0.75586 0.75726 0.76077 0.76525 0.77493 0.77675 0.78248 0.78389 0.78995 0.79597 0.80221 0.80897 0.81089 0.81542 0.82325 0.82475 0.83553 0.83729 0.84127 0.84586 0.84805 0.85220 0.85527 0.86076 0.86961 0.87240 0.88123 0.88326 0.89561 0.90003 0.90188 0.91251 0.91739 0.92445 0.92526 0.93664 0.93978 0.94836 0.95241 0.96032 0.96822 0.97726 0.98266 0.99283 0.99942 1.00647 1.01098 1.01756 1.02000 1.02346 1.02983 1.03263 1.04038 1.04430 1.05322 1.05713 1.06416 1.07207 1.07481 1.08147 1.09683 1.10303 1.10873 1.11691 1.12161 1.12258 1.13377 1.14165 1.14657 1.15387 1.16097 1.17221 1.17424 1.18471 1.19752 1.20249 1.20298 1.20995 1.21924 1.23082 1.23596 1.24140 1.25246 1.25487 1.27335 1.27945 1.29579 1.30125 1.31690 1.33696 1.34764 1.35981 1.36862 1.38918 1.40826 1.41490 1.43167 1.44668 1.48345 1.49074 1.49744 1.49920 1.51118 1.51601 1.51927 1.52056 1.53833 1.54287 1.55452 1.55821 1.55941 1.56701 1.57042 1.57690 1.58950 1.59717 1.59976 1.60349 1.61577 1.61929 1.62773 1.63146 1.64286 1.64416 1.64704 1.64912 1.65376 1.65930 1.66926 1.67317 1.67991 1.69006 1.69313 1.69597 1.70623 1.71591 1.72278 1.72672 1.73330 1.74023 1.74680 1.75540 1.76140 1.76812 1.77956 1.78032 1.78655 1.79265 1.79705 1.81021 1.81727 1.81887 1.82812 1.84383 1.84979 1.85356 1.86434 1.87691 1.88190 1.89456 1.90183 1.91130 1.91476 1.92114 1.92861 1.92917 1.93330 1.94121 1.94700 1.94971 1.96030 1.96401 1.96931 1.97401 1.98036 1.99097 1.99768 2.01030 2.01401 2.02524 2.02857 2.03806 2.04311 2.04629 2.05684 2.07493 2.07649 2.08311 2.08529 2.08836 2.10387 2.11052 2.12482 2.13565 2.15069 2.16879 2.18200 2.19488 2.21856 2.23421 2.28106 2.28593 2.29430 2.31318 2.32172 2.32823 2.33540 2.34943 2.35468 2.37134 2.38947 2.39647 2.41198 2.41564 2.43581 2.44242 2.45769 2.47491 2.48577 2.50394 2.50836 2.51719 2.53329 2.54504 2.55935 2.57353 2.59401 2.59509 2.61527 2.62632 2.62750 2.64911 2.65468 2.66022 2.67130 2.67530 2.68009 2.69701 2.71184 2.72055 2.72472 2.73956 2.74114 2.75308 2.75692 2.76169 2.76903 2.76974 2.78316 2.78384 2.78763 2.79320 2.79967 2.80808 2.81500 2.81809 2.82025 2.82235 2.82466 2.82867 2.84186 2.84314 2.85078 2.85587 2.85828 2.86138 2.86533 2.87309 2.87987 2.88502 2.88892 2.89467 2.89657 2.90441 2.91615 2.92489 2.92943 2.93066 2.93661 2.94956 2.96904 2.98426 2.99193 2.99726 3.00468 3.01360 3.03941 3.06491 3.07399 3.08369 3.09526 3.10607 3.15328 3.17546 3.17926 3.18356 3.21119 3.23804 3.25154 3.27650 3.34467 3.36226 3.37285 3.38803 3.39775 3.46600 3.47365 3.49187 3.51662 3.52313 3.55470 3.55692 3.57457 3.58278 3.59547 3.63522 3.64768 3.72283 3.75267 3.76179 3.78174 3.78690 3.79304 3.81530 3.83116 3.85618 3.98324 3.98802 4.03128 4.04090 4.07072 4.13637 4.14639 4.15131 4.15278 4.15935 4.29338 4.82742 4.83077 4.87196 4.89855 5.03798 5.04559 5.05422 5.07556 5.10092 5.12202 5.13728 5.15272 5.15570 5.21534 5.27376 5.29840 7.97124 7.99384 8.13634 8.22405 17.33732 17.34235 17.35715 17.40451 17.42636 17.43688 17.45083 17.48146 17.49688 17.50207 17.55351 17.56901 23.57846 23.60003 23.82575 23.87539 23.88359 23.94024 23.95308 23.96494 23.96708 23.96988 23.97143 24.05561 24.06433 24.08027 24.08867 24.17779 24.18600 35.55817 49.87126 49.89006 49.90997 49.93480 189.16645 189.19280 189.25183 189.35671 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 S S S S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.508192 0.124428 -0.724077 -0.137391 -0.010922 -0.120462 -0.209611 -0.166423 0.262755 0.066276 -1.390717 -0.604610 -0.365886 -0.305118 1.070845 0.592141 -0.031121 -0.427968 -0.570512 -0.134186 -0.177021 -0.300985 -0.386507 -0.086041 -0.162186 -0.283646 0.181186 0.295356 0.269003 0.197561 0.254865 0.164113 0.149414 0.170681 0.141196 0.160977 0.170894 0.195415 0.192807 0.200614 0.186388 0.175049 0.170020 0.174201 0.174827 0.173891 0.172293 -0.00000 -14.4860 4.7742 -0.0018 15.2525 -206.4959 -175.6620 -178.9601 -14.9965 5.1126 -3.0792 -19.4566 11.3774 8.0793 -14.9965 5.1126 -3.0792 -537.8992 43.2411 19.2629 6.1386 25.4093 10.9322 -15.7480 -0.2610 0.4047 -30.2592 -10708.4229 -3812.9135 -1364.3172 -120.0988 135.3677 -30.4239 -29.5765 57.5043 -19.2642 -2500.4406 -2058.4503 -810.9701 112.4883 -40.4028 -22.1343 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-22T00:00:00.000 0 Wavefunction Bensultap CONF163 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2609.2040575 RMSD=8.975e-10 Dipole=0.1175941,-5.9625013,-0.6665469 Quadrupole=0.258318,-5.1982292,4.9399112,-15.8086574,-0.5378735,-5.147287 PG=C01 [X(C17H21N1O4S4)] 0 -0.4971316743 -1.1169542931 1.5016069806 0 2.685791222 2.3794795792 -0.1239716459 0 -1.731962609 -1.467684128 -0.2139817568 0 1.2300848065 3.816627703 0.5005984724 0 -1.2073300822 -0.7330908022 -1.3739424809 0 -3.0973590475 -1.2023497917 0.2640183445 0 1.558749018 5.0224692667 -0.2791728734 0 1.1935002562 3.9023659592 1.971167234 0 2.8551027606 -0.6052689879 -0.9206624295 0 1.7299405579 -0.225674422 -0.0561067984 0 1.1681949014 -1.4080631609 0.7649658123 0 2.1248204679 0.9249232526 0.866962969 0 3.9470436754 -1.3157508766 -0.2545297967 0 2.4308551058 -1.3006207165 -2.1335029642 0 -1.5622061846 -3.2201606195 -0.5546904983 0 -0.350291797 3.16827923 -0.0495757504 0 -2.2522688372 -4.1258843425 0.2502081702 0 -0.6538225772 3.2227893144 -1.4100496942 0 -0.7415155681 -3.6256028869 -1.6040975059 0 -1.2237062825 2.6254891294 0.8893873016 0 -2.1114422507 -5.4842111419 -0.0138614071 0 -1.8789619228 2.719812733 -1.8334691656 0 -0.6122772289 -4.9910397236 -1.8532048062 0 -2.4473239271 2.1287342771 0.4453153512 0 -1.2926777959 -5.9145975455 -1.0609311996 0 -2.7715702498 2.1743868747 -0.9083186184 0 0.9410719165 0.1329452289 -0.7176626353 0 1.1150300317 -2.3175740539 0.1634101295 0 1.7937284826 -1.6342703892 1.6322688207 0 1.2875311425 1.2340523319 1.4934902732 0 2.944492883 0.6597178542 1.5348876724 0 4.8006915899 -1.3699776705 -0.934865648 0 3.6850314956 -2.3459422806 0.036014521 0 4.2730756251 -0.7793164434 0.6381307676 0 2.0416619699 -2.3137112426 -1.9402272479 0 3.28463165 -1.3975730948 -2.8094720628 0 1.6558770172 -0.7242351589 -2.6430274465 0 -2.8855737025 -3.7801465612 1.0580182391 0 0.0474011252 3.6462745857 -2.1189387759 0 -0.2293379848 -2.8953903379 -2.216389955 0 -0.9585259876 2.596107017 1.937897838 0 -2.6437183361 -6.2058005709 0.5947561536 0 -2.1344455317 2.7487968426 -2.8862350888 0 0.017668227 -5.3280463738 -2.6680724228 0 -3.1373573194 1.6933528808 1.1575108407 0 -1.1884521128 -6.9752000856 -1.259987602 0 -3.7177246989 1.7695692717 -1.2479777753 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C17H21NO4S4)] 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 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4971,-1.117,1.5016;2.6858,2.3795,-.124;-1.732,-1.4677,-.214;1.2301,3.8166,.5006;-1.2073,-.7331,-1.3739;-3.0974,-1.2024,.264;1.5587,5.0225,-.2792;1.1935,3.9024,1.9712;2.8551,-.6053,-.9207;1.7299,-.2257,-.0561;1.1682,-1.4081,.765;2.1248,.9249,.867;3.947,-1.3158,-.2545;2.4309,-1.3006,-2.1335;-1.5622,-3.2202,-.5547;-.3503,3.1683,-.0496;-2.2523,-4.1259,.2502;-.6538,3.2228,-1.4101;-.7415,-3.6256,-1.6041;-1.2237,2.6255,.8894;-2.1114,-5.4842,-.0139;-1.879,2.7198,-1.8335;-.6123,-4.991,-1.8532;-2.4473,2.1287,.4453;-1.2927,-5.9146,-1.0609;-2.7716,2.1744,-.9083;.9411,.1329,-.7177;1.115,-2.3176,.1634;1.7937,-1.6343,1.6323;1.2875,1.2341,1.4935;2.9445,.6597,1.5349;4.8007,-1.37,-.9349;3.685,-2.3459,.036;4.2731,-.7793,.6381;2.0417,-2.3137,-1.9402;3.2846,-1.3976,-2.8095;1.6559,-.7242,-2.643;-2.8856,-3.7801,1.058;.0474,3.6463,-2.1189;-.2293,-2.8954,-2.2164;-.9585,2.5961,1.9379;-2.6437,-6.2058,.5948;-2.1344,2.7488,-2.8862;.0177,-5.328,-2.6681;-3.1374,1.6934,1.1575;-1.1885,-6.9752,-1.26;-3.7177,1.7696,-1.248; 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 Bensultap CONF163 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 32 32 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 756 A 730 A 730 1160 756 113 113 3292.1839878283 47 47 47 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 -0.0700508179 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.999855 0.000000 2.142677 5.858781 0.000000 5.322173 2.138823 6.099861 0.000000 2.986724 5.138766 1.469822 5.491342 0.000000 2.880989 6.813579 1.470780 6.631205 2.544667 0.000000 6.714934 2.877448 7.277027 1.473132 6.478903 7.792482 0.000000 5.317170 2.989268 6.493893 1.473520 6.200097 6.883600 2.540092 0.000000 4.167336 3.093882 4.720628 4.920756 4.089641 6.098506 5.810635 5.607350 0.000000 2.860193 2.775803 3.681343 4.110959 3.259098 4.935504 5.255671 4.630154 1.468856 0.000000 1.844098 4.175978 3.061504 5.231741 3.267053 4.299793 6.526447 5.445752 2.516243 1.545238 0.000000 3.383293 1.847261 4.665596 3.049054 4.344410 5.670978 4.292313 3.309349 2.463819 1.527044 2.523561 0.000000 4.782701 3.906729 5.681183 5.856056 5.306613 7.064373 6.773300 6.305908 1.463165 2.478545 2.961401 3.098203 0.000000 4.671281 4.200755 4.587104 5.879334 3.759709 6.026518 6.646847 6.741694 1.460987 2.441796 3.163380 3.748266 2.414456 0.000000 3.128293 7.041802 1.793341 7.643750 2.642466 2.664308 8.818005 8.043896 5.146281 4.478143 3.532744 5.726865 5.836840 4.703384 0.000000 4.559710 3.137760 4.840269 1.794614 4.208224 5.171762 2.671174 2.646806 5.027227 3.980745 4.890009 3.463939 6.214147 5.661148 6.521966 0.000000 3.701373 8.175831 2.748130 8.676000 3.903948 3.043259 9.924539 8.904371 6.312758 5.582424 4.398988 6.711926 6.825180 5.966225 1.394412 7.544018 0.000000 5.228353 3.676709 4.959184 2.748150 3.994579 5.324963 3.068094 3.912423 5.215945 4.405382 5.430952 4.264485 6.565177 5.522668 6.562652 1.394988 7.701590 0.000000 3.999805 7.070942 2.751367 7.981463 2.938806 3.861607 9.046314 8.555531 4.746068 4.479273 3.765227 5.918556 5.398086 3.968595 1.392541 6.980432 2.443585 6.851702 0.000000 3.861166 4.046182 4.269639 2.755188 4.050060 4.307437 3.853973 2.939991 5.509152 4.212733 4.691078 3.755670 6.601407 6.156949 6.030884 1.392525 6.859121 2.443143 6.747305 0.000000 4.896486 9.212123 4.039374 9.896266 5.023981 4.402679 11.132431 10.147454 7.020893 6.512313 5.289383 7.732967 7.357937 6.528995 2.391669 8.829978 1.390905 8.937889 2.803565 8.207994 0.000000 5.268109 4.886223 4.492157 4.039436 3.547506 4.611649 4.419946 5.031274 5.856684 4.985889 5.751208 5.152110 7.260934 5.901562 6.084315 2.391700 7.165517 1.390409 6.450635 2.802178 8.406606 0.000000 5.126067 8.257848 4.044105 9.301059 4.325958 5.001244 10.366354 9.847808 5.668099 5.605734 4.781487 7.063259 6.070496 4.791494 2.392596 8.360395 2.803999 8.225880 1.393978 8.118323 2.423613 7.814226 0.000000 3.931094 5.170670 3.725673 4.046650 3.610724 3.398755 4.994718 4.327770 6.120163 4.821224 5.067849 4.746731 7.296725 6.496723 5.513086 2.392303 6.260700 2.802853 6.342103 1.393271 7.634173 2.421832 7.703361 0.000000 5.496988 9.246503 4.548113 10.173468 5.191654 5.217053 11.329661 10.571068 6.738897 6.519949 5.449646 7.885120 7.018145 6.025271 2.754799 9.187469 2.416484 9.166344 2.416259 8.760227 1.397127 8.688704 1.394131 8.264210 0.000000 4.670518 5.517251 3.850658 4.549203 3.334228 3.589271 5.221021 5.196069 6.275834 5.172056 5.581718 5.356064 7.599229 6.375107 5.539743 2.754605 6.426918 2.415727 6.184263 2.414772 7.738859 1.396475 7.543122 1.392675 8.224481 0.000000 2.925036 2.905758 3.156077 3.890656 2.407562 4.365276 4.947852 4.637031 2.061476 1.090219 2.150460 2.130617 3.368839 2.505827 4.187634 3.365592 5.410345 3.545451 4.212310 3.671737 6.431611 3.986163 5.473351 4.100844 6.456024 4.241173 0.000000 2.414813 4.961068 2.995013 6.144539 3.204278 4.358677 7.366750 6.477793 2.671152 2.191426 1.091744 3.468206 3.032923 2.835736 2.915120 5.682175 3.823117 6.024968 2.877809 5.516394 4.524283 6.190863 3.767989 5.704340 4.498294 6.035891 2.609903 0.000000 2.352175 4.471056 3.983326 5.595593 4.342325 5.097196 6.929719 5.579379 2.950054 2.199733 1.093013 2.691614 2.880665 3.833835 4.308148 5.521767 4.948568 6.231953 4.568034 5.272792 5.725570 6.667686 5.404192 5.792719 5.924562 6.465478 3.061413 1.756440 0.000000 2.951664 2.425555 4.396838 2.767459 4.279738 5.164777 4.191419 2.712363 3.415921 2.174346 2.743312 1.090482 4.077999 4.570212 5.670631 2.967280 6.542542 4.019263 6.109691 2.933829 7.678554 4.827300 7.318566 3.980988 8.017839 4.809285 2.494327 3.796435 2.915951 0.000000 3.873300 2.403398 5.427119 3.738319 5.257266 6.448750 4.923891 3.710941 2.763677 2.188680 2.832619 1.090101 2.847736 4.190924 6.303184 4.433848 7.180440 5.309413 6.465590 4.653473 8.106107 6.233421 7.487379 5.693581 8.240966 6.398192 3.060256 3.753952 2.568292 1.754165 0.000000 5.836724 4.380500 6.573035 6.458379 6.057618 7.990283 7.197465 7.018152 2.090526 3.392810 4.010724 3.958970 1.092937 2.656627 6.637332 6.921860 7.664442 7.146400 6.020945 7.455536 8.096466 7.883631 6.576904 8.165759 7.602540 8.360764 4.147604 3.960840 3.962557 5.002018 3.696596 0.000000 4.598789 4.832565 5.493420 6.649802 5.340831 6.881905 7.675540 6.999564 2.152663 2.885551 2.783066 3.717969 1.101980 2.715228 5.352261 6.833579 6.202065 7.206076 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8.361494 0.000000 3.871307 6.001835 3.721328 4.900447 4.002610 3.030680 5.933000 4.929311 6.746262 5.370859 5.320776 5.325919 7.825427 7.127387 5.436483 3.376418 5.955678 3.885806 6.454288 2.145420 7.344524 3.403401 7.753808 1.083017 8.136660 2.152405 4.752340 5.929466 5.967753 4.461331 6.180592 8.762115 8.007412 7.829327 7.243948 8.156759 6.577531 5.480191 4.969076 6.395025 2.484205 7.934545 4.297869 8.595890 0.000000 6.513323 10.188735 5.632252 11.198774 6.243178 6.268359 12.347193 11.594632 7.552582 7.451338 6.375518 8.826870 7.708024 6.786992 3.838940 10.249770 3.395732 10.213096 3.396758 9.838409 2.151230 9.736476 2.149599 9.347429 1.084142 9.292194 7.440075 5.387539 6.766393 9.005774 9.120556 8.209389 6.845472 8.474675 5.711903 7.315689 7.005539 4.296713 10.727574 4.298773 10.094021 2.479889 9.904327 2.480029 9.207950 0.000000 5.124886 6.529961 3.936014 5.632831 3.547007 3.391650 6.273844 6.247547 6.996360 5.922720 6.166158 6.270705 8.321948 6.929304 5.479444 3.838250 6.256876 3.394939 6.171914 3.394268 7.531302 2.151002 7.464311 2.147128 8.059917 1.083722 4.966302 6.484773 7.089292 5.731929 7.304879 9.083953 8.566614 8.596925 7.093865 7.842324 6.086117 6.067078 4.296134 5.904957 4.294898 8.255645 2.479828 8.145304 2.475684 9.103206 0.000000 C17H21NO4S4 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 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0442,-.2763,-1.7657;3.0563,1.8436,.1551;-1.9097,-1.2569,-.0686;4.0557,.0009,-.2692;-1.1711,-.9027,1.1518;-2.0122,-2.6655,-.4793;5.222,.0097,.6306;4.2711,-.1425,-1.7198;.1903,2.9157,.612;.3052,1.6816,-.1763;-.9034,1.441,-1.1086;1.606,1.673,-.9761;-.0983,4.127,-.1563;-.7148,2.7809,1.7508;-3.5593,-.5674,.0716;2.9202,-1.2898,.246;-4.5442,-1.0099,-.8107;2.7489,-1.5183,1.6114;-3.8065,.3938,1.0484;2.2395,-2.0203,-.7247;-5.82,-.4667,-.7023;1.8686,-2.519,2.0077;-5.091,.9271,1.1415;1.3636,-3.0202,-.3073;-6.0913,.4998,.2695;1.1784,-3.2663,1.0509;.3489,.8616,.5408;-1.8429,1.688,-.6102;-.8491,2.0549,-2.0113;1.7151,.7478,-1.543;1.6607,2.495,-1.69;.0344,4.997,.4918;-1.1262,4.1588,-.5524;.5954,4.2323,-.9922;-1.7734,2.6917,1.4566;-.6223,3.6631,2.3899;-.445,1.9023,2.3406;-4.3224,-1.7611,-1.5589;3.2881,-.9309,2.3447;-3.0218,.7063,1.7245;2.3928,-1.818,-1.7765;-6.6028,-.8007,-1.3733;1.7174,-2.7117,3.0633;-5.3062,1.673,1.8977;.8167,-3.5937,-1.0455;-7.0884,.918,.3472;.4818,-4.0336,1.3677; 0.2744742 0.1111152 0.0921318 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= 730 RedAO= T EigKep= 1.21D-06 NBF= 730 NBsUse= 730 1.00D-06 EigRej= -1.00D+00 NBFU= 730 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= 748 748 748 748 748 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2609.20405748767 -2609.20405748751 0.000000000156 -2609.20405749 2 2.602722046740e+03 -1.273888868680e+04 4.234849407109e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548589842 LenY= 7548017550 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 3.2878 377.10 0.0031 0.000 113 114 0.69923 -2609.08323279 2 Singlet-A 3.5403 350.21 0.0502 0.000 113 115 0.70242 3 Singlet-A 4.0644 305.05 0.0248 0.000 108 115 0.13250 111 115 0.10946 112 114 0.37895 112 115 0.54618 112 118 0.10203 4 Singlet-A 4.1992 295.25 0.0256 0.000 107 114 0.13961 110 114 0.13636 111 114 0.55406 111 116 -0.10094 112 114 -0.22435 112 115 0.17782 113 116 0.14537 5 Singlet-A 4.4122 281.01 0.0012 0.000 111 114 -0.10413 112 114 0.12586 113 116 0.67978 6 Singlet-A 4.4715 277.28 0.0045 0.000 111 114 0.29857 112 114 0.52401 112 115 -0.33265 7 Singlet-A 4.5466 272.70 0.0081 0.000 113 117 0.61021 113 118 -0.33243 8 Singlet-A 4.6133 268.75 0.0028 0.000 113 117 0.34161 113 118 0.60600 9 Singlet-A 4.6848 264.65 0.0287 0.000 110 114 -0.35743 110 115 -0.19246 111 114 0.17293 111 115 0.49798 10 Singlet-A 4.7579 260.58 0.0030 0.000 113 119 0.69911 PT19659.400S 2024-08-22T16:58:50.000 -89.07579 -89.07031 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0.86076 0.86961 0.87240 0.88123 0.88326 0.89561 0.90003 0.90188 0.91251 0.91739 0.92445 0.92526 0.93664 0.93978 0.94836 0.95241 0.96032 0.96822 0.97726 0.98266 0.99283 0.99942 1.00647 1.01098 1.01756 1.02000 1.02346 1.02983 1.03263 1.04038 1.04430 1.05322 1.05713 1.06416 1.07207 1.07481 1.08147 1.09683 1.10303 1.10873 1.11691 1.12161 1.12258 1.13377 1.14165 1.14657 1.15387 1.16097 1.17221 1.17424 1.18471 1.19752 1.20249 1.20298 1.20995 1.21924 1.23082 1.23596 1.24140 1.25246 1.25487 1.27335 1.27945 1.29579 1.30125 1.31690 1.33696 1.34764 1.35981 1.36862 1.38918 1.40826 1.41490 1.43167 1.44668 1.48345 1.49074 1.49744 1.49920 1.51118 1.51601 1.51927 1.52056 1.53833 1.54287 1.55452 1.55821 1.55941 1.56701 1.57042 1.57690 1.58950 1.59717 1.59976 1.60349 1.61577 1.61929 1.62773 1.63146 1.64286 1.64416 1.64704 1.64912 1.65376 1.65930 1.66926 1.67317 1.67991 1.69006 1.69313 1.69597 1.70623 1.71591 1.72278 1.72672 1.73330 1.74023 1.74680 1.75540 1.76140 1.76812 1.77956 1.78032 1.78655 1.79265 1.79705 1.81021 1.81727 1.81887 1.82812 1.84383 1.84979 1.85356 1.86434 1.87691 1.88190 1.89456 1.90183 1.91130 1.91476 1.92114 1.92861 1.92917 1.93330 1.94121 1.94700 1.94971 1.96030 1.96401 1.96931 1.97401 1.98036 1.99097 1.99768 2.01030 2.01401 2.02524 2.02857 2.03806 2.04311 2.04629 2.05684 2.07493 2.07649 2.08311 2.08529 2.08836 2.10387 2.11052 2.12482 2.13565 2.15069 2.16879 2.18200 2.19488 2.21856 2.23421 2.28106 2.28593 2.29430 2.31318 2.32172 2.32823 2.33540 2.34943 2.35468 2.37134 2.38947 2.39647 2.41198 2.41564 2.43581 2.44242 2.45769 2.47491 2.48577 2.50394 2.50836 2.51719 2.53329 2.54504 2.55935 2.57353 2.59401 2.59509 2.61527 2.62632 2.62750 2.64911 2.65468 2.66022 2.67130 2.67530 2.68009 2.69701 2.71184 2.72055 2.72472 2.73956 2.74114 2.75308 2.75692 2.76169 2.76903 2.76974 2.78316 2.78384 2.78763 2.79320 2.79967 2.80808 2.81500 2.81809 2.82025 2.82235 2.82466 2.82867 2.84186 2.84314 2.85078 2.85587 2.85828 2.86138 2.86533 2.87309 2.87987 2.88502 2.88892 2.89467 2.89657 2.90441 2.91615 2.92489 2.92943 2.93066 2.93661 2.94956 2.96904 2.98426 2.99193 2.99726 3.00468 3.01360 3.03941 3.06491 3.07399 3.08369 3.09526 3.10607 3.15328 3.17546 3.17926 3.18356 3.21119 3.23804 3.25154 3.27650 3.34467 3.36226 3.37285 3.38803 3.39775 3.46600 3.47365 3.49187 3.51662 3.52313 3.55470 3.55692 3.57457 3.58278 3.59547 3.63522 3.64768 3.72283 3.75267 3.76179 3.78174 3.78690 3.79304 3.81530 3.83116 3.85618 3.98324 3.98802 4.03128 4.04090 4.07072 4.13637 4.14639 4.15131 4.15278 4.15935 4.29338 4.82742 4.83077 4.87196 4.89855 5.03798 5.04559 5.05422 5.07556 5.10092 5.12202 5.13728 5.15272 5.15570 5.21534 5.27376 5.29840 7.97124 7.99384 8.13634 8.22405 17.33732 17.34235 17.35715 17.40451 17.42636 17.43688 17.45083 17.48146 17.49688 17.50207 17.55351 17.56901 23.57846 23.60003 23.82575 23.87539 23.88359 23.94024 23.95308 23.96494 23.96708 23.96988 23.97143 24.05561 24.06433 24.08027 24.08867 24.17779 24.18600 35.55817 49.87126 49.89006 49.90997 49.93480 189.16645 189.19280 189.25183 189.35671 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 S S S S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H 0.508192 0.124428 -0.724077 -0.137391 -0.010922 -0.120462 -0.209611 -0.166423 0.262755 0.066276 -1.390717 -0.604610 -0.365886 -0.305118 1.070845 0.592141 -0.031121 -0.427968 -0.570512 -0.134186 -0.177021 -0.300985 -0.386507 -0.086041 -0.162186 -0.283646 0.181186 0.295356 0.269003 0.197561 0.254865 0.164113 0.149414 0.170681 0.141196 0.160977 0.170894 0.195415 0.192807 0.200614 0.186388 0.175049 0.170020 0.174201 0.174827 0.173891 0.172293 -0.00000 -14.4860 4.7742 -0.0018 15.2525 -206.4959 -175.6620 -178.9601 -14.9965 5.1126 -3.0792 -19.4566 11.3774 8.0793 -14.9965 5.1126 -3.0792 -537.8992 43.2411 19.2629 6.1386 25.4093 10.9322 -15.7480 -0.2610 0.4047 -30.2592 -10708.4229 -3812.9135 -1364.3172 -120.0988 135.3677 -30.4239 -29.5765 57.5043 -19.2642 -2500.4406 -2058.4503 -810.9701 112.4883 -40.4028 -22.1343 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-22T00:00:00.000 0 Electronic spectrum Bensultap CONF163 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2609.2040575 RMSD=8.621e-10 PG=C01 [X(C17H21N1O4S4)] 0 -0.4971316743 -1.1169542931 1.5016069806 0 2.685791222 2.3794795792 -0.1239716459 0 -1.731962609 -1.467684128 -0.2139817568 0 1.2300848065 3.816627703 0.5005984724 0 -1.2073300822 -0.7330908022 -1.3739424809 0 -3.0973590475 -1.2023497917 0.2640183445 0 1.558749018 5.0224692667 -0.2791728734 0 1.1935002562 3.9023659592 1.971167234 0 2.8551027606 -0.6052689879 -0.9206624295 0 1.7299405579 -0.225674422 -0.0561067984 0 1.1681949014 -1.4080631609 0.7649658123 0 2.1248204679 0.9249232526 0.866962969 0 3.9470436754 -1.3157508766 -0.2545297967 0 2.4308551058 -1.3006207165 -2.1335029642 0 -1.5622061846 -3.2201606195 -0.5546904983 0 -0.350291797 3.16827923 -0.0495757504 0 -2.2522688372 -4.1258843425 0.2502081702 0 -0.6538225772 3.2227893144 -1.4100496942 0 -0.7415155681 -3.6256028869 -1.6040975059 0 -1.2237062825 2.6254891294 0.8893873016 0 -2.1114422507 -5.4842111419 -0.0138614071 0 -1.8789619228 2.719812733 -1.8334691656 0 -0.6122772289 -4.9910397236 -1.8532048062 0 -2.4473239271 2.1287342771 0.4453153512 0 -1.2926777959 -5.9145975455 -1.0609311996 0 -2.7715702498 2.1743868747 -0.9083186184 0 0.9410719165 0.1329452289 -0.7176626353 0 1.1150300317 -2.3175740539 0.1634101295 0 1.7937284826 -1.6342703892 1.6322688207 0 1.2875311425 1.2340523319 1.4934902732 0 2.944492883 0.6597178542 1.5348876724 0 4.8006915899 -1.3699776705 -0.934865648 0 3.6850314956 -2.3459422806 0.036014521 0 4.2730756251 -0.7793164434 0.6381307676 0 2.0416619699 -2.3137112426 -1.9402272479 0 3.28463165 -1.3975730948 -2.8094720628 0 1.6558770172 -0.7242351589 -2.6430274465 0 -2.8855737025 -3.7801465612 1.0580182391 0 0.0474011252 3.6462745857 -2.1189387759 0 -0.2293379848 -2.8953903379 -2.216389955 0 -0.9585259876 2.596107017 1.937897838 0 -2.6437183361 -6.2058005709 0.5947561536 0 -2.1344455317 2.7487968426 -2.8862350888 0 0.017668227 -5.3280463738 -2.6680724228 0 -3.1373573194 1.6933528808 1.1575108407 0 -1.1884521128 -6.9752000856 -1.259987602 0 -3.7177246989 1.7695692717 -1.2479777753 Gaussian 16 22-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C17H21NO4S4)] 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 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4971,-1.117,1.5016;2.6858,2.3795,-.124;-1.732,-1.4677,-.214;1.2301,3.8166,.5006;-1.2073,-.7331,-1.3739;-3.0974,-1.2024,.264;1.5587,5.0225,-.2792;1.1935,3.9024,1.9712;2.8551,-.6053,-.9207;1.7299,-.2257,-.0561;1.1682,-1.4081,.765;2.1248,.9249,.867;3.947,-1.3158,-.2545;2.4309,-1.3006,-2.1335;-1.5622,-3.2202,-.5547;-.3503,3.1683,-.0496;-2.2523,-4.1259,.2502;-.6538,3.2228,-1.4101;-.7415,-3.6256,-1.6041;-1.2237,2.6255,.8894;-2.1114,-5.4842,-.0139;-1.879,2.7198,-1.8335;-.6123,-4.991,-1.8532;-2.4473,2.1287,.4453;-1.2927,-5.9146,-1.0609;-2.7716,2.1744,-.9083;.9411,.1329,-.7177;1.115,-2.3176,.1634;1.7937,-1.6343,1.6323;1.2875,1.2341,1.4935;2.9445,.6597,1.5349;4.8007,-1.37,-.9349;3.685,-2.3459,.036;4.2731,-.7793,.6381;2.0417,-2.3137,-1.9402;3.2846,-1.3976,-2.8095;1.6559,-.7242,-2.643;-2.8856,-3.7801,1.058;.0474,3.6463,-2.1189;-.2293,-2.8954,-2.2164;-.9585,2.5961,1.9379;-2.6437,-6.2058,.5948;-2.1344,2.7488,-2.8862;.0177,-5.328,-2.6681;-3.1374,1.6934,1.1575;-1.1885,-6.9752,-1.26;-3.7177,1.7696,-1.248; 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 Bensultap CONF163 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 32 32 32 32 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 31.9720718 31.9720718 31.9720718 31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13.6000000 13.6000000 13.6000000 13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 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 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 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 1391 A 1235 A 1235 1795 1391 113 113 3292.1839878283 47 47 47 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 -0.0700508179 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.999855 0.000000 2.142677 5.858781 0.000000 5.322173 2.138823 6.099861 0.000000 2.986724 5.138766 1.469822 5.491342 0.000000 2.880989 6.813579 1.470780 6.631205 2.544667 0.000000 6.714934 2.877448 7.277027 1.473132 6.478903 7.792482 0.000000 5.317170 2.989268 6.493893 1.473520 6.200097 6.883600 2.540092 0.000000 4.167336 3.093882 4.720628 4.920756 4.089641 6.098506 5.810635 5.607350 0.000000 2.860193 2.775803 3.681343 4.110959 3.259098 4.935504 5.255671 4.630154 1.468856 0.000000 1.844098 4.175978 3.061504 5.231741 3.267053 4.299793 6.526447 5.445752 2.516243 1.545238 0.000000 3.383293 1.847261 4.665596 3.049054 4.344410 5.670978 4.292313 3.309349 2.463819 1.527044 2.523561 0.000000 4.782701 3.906729 5.681183 5.856056 5.306613 7.064373 6.773300 6.305908 1.463165 2.478545 2.961401 3.098203 0.000000 4.671281 4.200755 4.587104 5.879334 3.759709 6.026518 6.646847 6.741694 1.460987 2.441796 3.163380 3.748266 2.414456 0.000000 3.128293 7.041802 1.793341 7.643750 2.642466 2.664308 8.818005 8.043896 5.146281 4.478143 3.532744 5.726865 5.836840 4.703384 0.000000 4.559710 3.137760 4.840269 1.794614 4.208224 5.171762 2.671174 2.646806 5.027227 3.980745 4.890009 3.463939 6.214147 5.661148 6.521966 0.000000 3.701373 8.175831 2.748130 8.676000 3.903948 3.043259 9.924539 8.904371 6.312758 5.582424 4.398988 6.711926 6.825180 5.966225 1.394412 7.544018 0.000000 5.228353 3.676709 4.959184 2.748150 3.994579 5.324963 3.068094 3.912423 5.215945 4.405382 5.430952 4.264485 6.565177 5.522668 6.562652 1.394988 7.701590 0.000000 3.999805 7.070942 2.751367 7.981463 2.938806 3.861607 9.046314 8.555531 4.746068 4.479273 3.765227 5.918556 5.398086 3.968595 1.392541 6.980432 2.443585 6.851702 0.000000 3.861166 4.046182 4.269639 2.755188 4.050060 4.307437 3.853973 2.939991 5.509152 4.212733 4.691078 3.755670 6.601407 6.156949 6.030884 1.392525 6.859121 2.443143 6.747305 0.000000 4.896486 9.212123 4.039374 9.896266 5.023981 4.402679 11.132431 10.147454 7.020893 6.512313 5.289383 7.732967 7.357937 6.528995 2.391669 8.829978 1.390905 8.937889 2.803565 8.207994 0.000000 5.268109 4.886223 4.492157 4.039436 3.547506 4.611649 4.419946 5.031274 5.856684 4.985889 5.751208 5.152110 7.260934 5.901562 6.084315 2.391700 7.165517 1.390409 6.450635 2.802178 8.406606 0.000000 5.126067 8.257848 4.044105 9.301059 4.325958 5.001244 10.366354 9.847808 5.668099 5.605734 4.781487 7.063259 6.070496 4.791494 2.392596 8.360395 2.803999 8.225880 1.393978 8.118323 2.423613 7.814226 0.000000 3.931094 5.170670 3.725673 4.046650 3.610724 3.398755 4.994718 4.327770 6.120163 4.821224 5.067849 4.746731 7.296725 6.496723 5.513086 2.392303 6.260700 2.802853 6.342103 1.393271 7.634173 2.421832 7.703361 0.000000 5.496988 9.246503 4.548113 10.173468 5.191654 5.217053 11.329661 10.571068 6.738897 6.519949 5.449646 7.885120 7.018145 6.025271 2.754799 9.187469 2.416484 9.166344 2.416259 8.760227 1.397127 8.688704 1.394131 8.264210 0.000000 4.670518 5.517251 3.850658 4.549203 3.334228 3.589271 5.221021 5.196069 6.275834 5.172056 5.581718 5.356064 7.599229 6.375107 5.539743 2.754605 6.426918 2.415727 6.184263 2.414772 7.738859 1.396475 7.543122 1.392675 8.224481 0.000000 2.925036 2.905758 3.156077 3.890656 2.407562 4.365276 4.947852 4.637031 2.061476 1.090219 2.150460 2.130617 3.368839 2.505827 4.187634 3.365592 5.410345 3.545451 4.212310 3.671737 6.431611 3.986163 5.473351 4.100844 6.456024 4.241173 0.000000 2.414813 4.961068 2.995013 6.144539 3.204278 4.358677 7.366750 6.477793 2.671152 2.191426 1.091744 3.468206 3.032923 2.835736 2.915120 5.682175 3.823117 6.024968 2.877809 5.516394 4.524283 6.190863 3.767989 5.704340 4.498294 6.035891 2.609903 0.000000 2.352175 4.471056 3.983326 5.595593 4.342325 5.097196 6.929719 5.579379 2.950054 2.199733 1.093013 2.691614 2.880665 3.833835 4.308148 5.521767 4.948568 6.231953 4.568034 5.272792 5.725570 6.667686 5.404192 5.792719 5.924562 6.465478 3.061413 1.756440 0.000000 2.951664 2.425555 4.396838 2.767459 4.279738 5.164777 4.191419 2.712363 3.415921 2.174346 2.743312 1.090482 4.077999 4.570212 5.670631 2.967280 6.542542 4.019263 6.109691 2.933829 7.678554 4.827300 7.318566 3.980988 8.017839 4.809285 2.494327 3.796435 2.915951 0.000000 3.873300 2.403398 5.427119 3.738319 5.257266 6.448750 4.923891 3.710941 2.763677 2.188680 2.832619 1.090101 2.847736 4.190924 6.303184 4.433848 7.180440 5.309413 6.465590 4.653473 8.106107 6.233421 7.487379 5.693581 8.240966 6.398192 3.060256 3.753952 2.568292 1.754165 0.000000 5.836724 4.380500 6.573035 6.458379 6.057618 7.990283 7.197465 7.018152 2.090526 3.392810 4.010724 3.958970 1.092937 2.656627 6.637332 6.921860 7.664442 7.146400 6.020945 7.455536 8.096466 7.883631 6.576904 8.165759 7.602540 8.360764 4.147604 3.960840 3.962557 5.002018 3.696596 0.000000 4.598789 4.832565 5.493420 6.649802 5.340831 6.881905 7.675540 6.999564 2.152663 2.885551 2.783066 3.717969 1.101980 2.715228 5.352261 6.833579 6.202065 7.206076 4.890994 7.038401 6.591686 7.753378 5.388186 7.602371 6.222233 7.938063 3.773887 2.573313 2.575176 4.548473 3.439333 1.771952 0.000000 4.859472 3.616388 6.104132 5.513747 5.838272 7.392038 6.470683 5.760115 2.114421 2.693700 3.170441 2.751690 1.091284 3.368603 6.436696 6.118168 7.343713 6.669799 6.186684 6.470737 7.957587 7.496684 6.914625 7.325142 7.761156 7.793773 3.711152 3.544693 2.804714 3.701185 2.154095 1.761129 1.778386 0.000000 4.441162 5.073433 4.235083 6.648108 3.657183 5.701172 7.537364 7.393105 2.149412 2.829660 2.983490 4.286722 2.732761 1.102352 3.966009 6.272816 5.149740 6.180580 3.095177 6.562397 5.568773 6.381148 3.770816 6.751084 4.985716 6.661461 2.948235 2.298685 3.644974 4.994573 4.661846 3.084417 2.570454 3.739185 0.000000 5.741592 4.672970 5.648690 6.508888 4.762353 7.086202 7.113229 7.437520 2.092807 3.372155 4.154037 4.500592 2.640684 1.093283 5.647805 6.455750 6.889310 6.230373 4.756775 7.084610 7.323501 6.675938 5.386404 7.475547 6.664283 7.283602 3.494342 3.793626 4.691256 5.424882 4.818880 2.411089 3.025974 3.639399 1.771968 0.000000 4.686968 4.127882 4.234435 5.539234 3.131870 5.592205 6.214648 6.550574 2.102103 2.635566 3.509968 3.906362 3.362180 1.091983 4.576773 5.089437 5.934276 4.736449 3.904459 5.656024 6.615329 5.001194 4.896322 5.874824 6.175505 5.568978 2.225474 3.272207 4.373251 4.591443 4.585938 3.636572 3.731577 4.197471 1.780223 1.770291 0.000000 3.604722 8.389172 2.880327 8.657964 4.244465 2.705610 9.951187 8.746067 6.852036 5.931148 4.705922 6.875917 7.381103 6.678194 2.160027 7.478973 1.083128 7.753269 3.421656 6.619850 2.156859 7.184945 3.887076 5.956706 3.403402 6.271838 5.754003 4.352502 5.179809 6.538091 7.343669 8.298143 6.802521 7.773516 5.951265 7.661956 6.607655 0.000000 6.007763 3.542000 5.739997 2.879190 4.616082 6.251173 2.750059 4.255361 5.233992 4.698745 5.926164 4.542800 6.580648 5.491160 7.223963 2.160764 8.444394 1.083318 7.332643 3.421658 9.615494 2.156548 8.666544 3.886127 9.712130 3.402742 3.886606 6.474291 6.708604 4.517342 5.537428 7.011318 7.333679 6.711454 6.287324 6.032984 4.686493 8.593435 0.000000 4.130139 6.379690 2.881990 7.386686 2.518278 4.152632 8.345212 8.109846 4.054299 3.953856 3.612994 5.444623 4.877122 3.102707 2.154822 6.440326 3.419133 6.185668 1.081868 6.412077 3.885285 5.865014 2.161086 6.102947 3.403144 5.820364 3.575872 2.793680 4.527184 5.754685 6.064988 5.410211 4.549451 5.735659 2.360521 3.865642 2.906883 4.308147 6.548241 0.000000 3.766969 4.192765 4.662959 2.888861 4.702526 4.669556 4.139965 2.517665 5.741423 4.377940 4.683171 3.666985 6.646351 6.576374 6.356603 2.155779 7.050336 3.419697 7.162576 1.081923 8.392266 3.884033 8.488648 2.159342 9.029769 3.400871 4.089944 5.620739 5.056126 2.664107 4.375566 7.559840 7.042985 6.360231 6.938825 7.516075 6.232548 6.718952 4.309601 6.924331 0.000000 5.597014 10.130512 4.892351 10.745431 5.990788 5.034848 12.020754 10.899256 7.993715 7.437367 6.130085 8.582557 8.250577 7.566735 3.377120 9.672039 2.144294 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8.361494 0.000000 3.871307 6.001835 3.721328 4.900447 4.002610 3.030680 5.933000 4.929311 6.746262 5.370859 5.320776 5.325919 7.825427 7.127387 5.436483 3.376418 5.955678 3.885806 6.454288 2.145420 7.344524 3.403401 7.753808 1.083017 8.136660 2.152405 4.752340 5.929466 5.967753 4.461331 6.180592 8.762115 8.007412 7.829327 7.243948 8.156759 6.577531 5.480191 4.969076 6.395025 2.484205 7.934545 4.297869 8.595890 0.000000 6.513323 10.188735 5.632252 11.198774 6.243178 6.268359 12.347193 11.594632 7.552582 7.451338 6.375518 8.826870 7.708024 6.786992 3.838940 10.249770 3.395732 10.213096 3.396758 9.838409 2.151230 9.736476 2.149599 9.347429 1.084142 9.292194 7.440075 5.387539 6.766393 9.005774 9.120556 8.209389 6.845472 8.474675 5.711903 7.315689 7.005539 4.296713 10.727574 4.298773 10.094021 2.479889 9.904327 2.480029 9.207950 0.000000 5.124886 6.529961 3.936014 5.632831 3.547007 3.391650 6.273844 6.247547 6.996360 5.922720 6.166158 6.270705 8.321948 6.929304 5.479444 3.838250 6.256876 3.394939 6.171914 3.394268 7.531302 2.151002 7.464311 2.147128 8.059917 1.083722 4.966302 6.484773 7.089292 5.731929 7.304879 9.083953 8.566614 8.596925 7.093865 7.842324 6.086117 6.067078 4.296134 5.904957 4.294898 8.255645 2.479828 8.145304 2.475684 9.103206 0.000000 C17H21NO4S4 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 0 410.4461999999998 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;9;5;6;7;8;1;2;3;4;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nS0S0S0S0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0442,-.2763,-1.7657;3.0563,1.8436,.1551;-1.9097,-1.2569,-.0686;4.0557,.0009,-.2692;-1.1711,-.9027,1.1518;-2.0122,-2.6655,-.4793;5.222,.0097,.6306;4.2711,-.1425,-1.7198;.1903,2.9157,.612;.3052,1.6816,-.1763;-.9034,1.441,-1.1086;1.606,1.673,-.9761;-.0983,4.127,-.1563;-.7148,2.7809,1.7508;-3.5593,-.5674,.0716;2.9202,-1.2898,.246;-4.5442,-1.0099,-.8107;2.7489,-1.5183,1.6114;-3.8065,.3938,1.0484;2.2395,-2.0203,-.7247;-5.82,-.4667,-.7023;1.8686,-2.519,2.0077;-5.091,.9271,1.1415;1.3636,-3.0202,-.3073;-6.0913,.4998,.2695;1.1784,-3.2663,1.0509;.3489,.8616,.5408;-1.8429,1.688,-.6102;-.8491,2.0549,-2.0113;1.7151,.7478,-1.543;1.6607,2.495,-1.69;.0344,4.997,.4918;-1.1262,4.1588,-.5524;.5954,4.2323,-.9922;-1.7734,2.6917,1.4566;-.6223,3.6631,2.3899;-.445,1.9023,2.3406;-4.3224,-1.7611,-1.5589;3.2881,-.9309,2.3447;-3.0218,.7063,1.7245;2.3928,-1.818,-1.7765;-6.6028,-.8007,-1.3733;1.7174,-2.7117,3.0633;-5.3062,1.673,1.8977;.8167,-3.5937,-1.0455;-7.0884,.918,.3472;.4818,-4.0336,1.3677; 0.2744742 0.1111152 0.0921318 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= 1235 RedAO= T EigKep= 1.29D-06 NBF= 1235 NBsUse= 1233 1.00D-06 EigRej= 9.52D-07 NBFU= 1233 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= 1356 1356 1356 1356 1356 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2609.20995785215 -2609.37356391959 -0.163606067442 -2609.36356052008 0.010003399506 -2609.37914401037 -0.015583490284 -2609.37952298188 -0.000378971507 -2609.37955645408 -0.000033472206 -2609.37955901473 -0.000002560650 -2609.37955917721 -0.000000162482 -2609.37955920224 -0.000000025023 -2609.37955920327 -0.000000001033 -2609.37955920407 -0.000000000796 -2609.37955920392 0.000000000147 -2609.37955920362 0.000000000295 -2609.37955920 13 2.602061003911e+03 -1.273970142740e+04 4.236147688822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7545853658 LenY= 7543917386 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. 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25.38437 25.39658 25.78615 25.79803 36.04836 50.05972 50.08497 50.15733 50.17295 189.41708 189.45141 190.03690 190.06641 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 S S S S O O O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.633303 -0.443312 1.037365 0.913189 -0.287229 -0.581534 -0.518237 -0.526232 -0.427937 1.065274 -0.885348 -0.718335 -0.251558 -0.229786 0.749329 0.211569 -0.417678 -0.482691 -0.164077 0.112672 -0.199008 -0.187469 -0.070185 0.072866 -0.436814 -0.360827 0.196700 0.252329 0.205483 0.197933 0.193488 0.157617 0.151716 0.163202 0.174341 0.146506 0.182852 0.169273 0.164441 0.207736 0.170679 0.159222 0.154382 0.158235 0.143714 0.159632 0.149812 -0.00000 -14.0056 4.6827 0.0086 14.7677 -204.7514 -174.4273 -177.5730 -14.2415 5.2070 -2.8083 -19.1674 11.1566 8.0109 -14.2415 5.2070 -2.8083 -515.8143 39.8725 17.2312 6.7305 24.8709 11.6458 -12.6356 -0.7085 -0.2102 -29.1686 -10623.0623 -3801.1456 -1359.3180 -109.6281 137.6028 -19.6234 -26.5411 51.3957 -17.9998 -2486.1418 -2040.0022 -810.8174 109.9167 -37.8133 -19.6333 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-22T00:00:00.000 0 Single Point Bensultap CONF163octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2609.3795592 RMSD=3.517e-09 Dipole=0.1386964,-5.771932,-0.6499963 Quadrupole=0.4318189,-5.3258391,4.8940202,-15.2175797,-0.6921869,-5.1794139 PG=C01 [X(C17H21N1O4S4)] 0 -0.4971316743 -1.1169542931 1.5016069806 0 2.685791222 2.3794795792 -0.1239716459 0 -1.731962609 -1.467684128 -0.2139817568 0 1.2300848065 3.816627703 0.5005984724 0 -1.2073300822 -0.7330908022 -1.3739424809 0 -3.0973590475 -1.2023497917 0.2640183445 0 1.558749018 5.0224692667 -0.2791728734 0 1.1935002562 3.9023659592 1.971167234 0 2.8551027606 -0.6052689879 -0.9206624295 0 1.7299405579 -0.225674422 -0.0561067984 0 1.1681949014 -1.4080631609 0.7649658123 0 2.1248204679 0.9249232526 0.866962969 0 3.9470436754 -1.3157508766 -0.2545297967 0 2.4308551058 -1.3006207165 -2.1335029642 0 -1.5622061846 -3.2201606195 -0.5546904983 0 -0.350291797 3.16827923 -0.0495757504 0 -2.2522688372 -4.1258843425 0.2502081702 0 -0.6538225772 3.2227893144 -1.4100496942 0 -0.7415155681 -3.6256028869 -1.6040975059 0 -1.2237062825 2.6254891294 0.8893873016 0 -2.1114422507 -5.4842111419 -0.0138614071 0 -1.8789619228 2.719812733 -1.8334691656 0 -0.6122772289 -4.9910397236 -1.8532048062 0 -2.4473239271 2.1287342771 0.4453153512 0 -1.2926777959 -5.9145975455 -1.0609311996 0 -2.7715702498 2.1743868747 -0.9083186184 0 0.9410719165 0.1329452289 -0.7176626353 0 1.1150300317 -2.3175740539 0.1634101295 0 1.7937284826 -1.6342703892 1.6322688207 0 1.2875311425 1.2340523319 1.4934902732 0 2.944492883 0.6597178542 1.5348876724 0 4.8006915899 -1.3699776705 -0.934865648 0 3.6850314956 -2.3459422806 0.036014521 0 4.2730756251 -0.7793164434 0.6381307676 0 2.0416619699 -2.3137112426 -1.9402272479 0 3.28463165 -1.3975730948 -2.8094720628 0 1.6558770172 -0.7242351589 -2.6430274465 0 -2.8855737025 -3.7801465612 1.0580182391 0 0.0474011252 3.6462745857 -2.1189387759 0 -0.2293379848 -2.8953903379 -2.216389955 0 -0.9585259876 2.596107017 1.937897838 0 -2.6437183361 -6.2058005709 0.5947561536 0 -2.1344455317 2.7487968426 -2.8862350888 0 0.017668227 -5.3280463738 -2.6680724228 0 -3.1373573194 1.6933528808 1.1575108407 0 -1.1884521128 -6.9752000856 -1.259987602 0 -3.7177246989 1.7695692717 -1.2479777753