Gaussian 16 GINC-HAMILTON25 APULGAR Optimization Bioallethrin CONF204 octanol EM64L-G16RevC.01 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4848,-.0138,.2094;.6694,1.4641,1.4207;-4.6919,1.8051,-.1618;2.7301,1.2759,-.9106;3.1717,.332,.1653;1.7446,.2628,-.3511;3.1764,1.0405,-2.3338;2.6099,2.7428,-.5741;4.0737,-.808,-.0985;.6282,.6532,.5257;5.2005,-1.1018,.5585;-1.6637,.2738,.967;5.7601,-.3014,1.6948;6.0148,-2.3042,.1842;-2.3775,1.5428,.5171;-2.6446,-.8395,.7179;-3.8388,-.3755,.3197;-3.7767,1.0843,.1742;-2.2479,-2.2507,.9376;-5.0654,-1.1597,.0059;-5.1009,-1.725,-1.3848;-4.1428,-1.6382,-2.2993;3.2636,.7928,1.1433;1.5236,-.5683,-1.0119;3.1778,-.0123,-2.6134;2.5184,1.5634,-3.0307;4.1878,1.4245,-2.4841;3.5384,3.2512,-.8423;1.8049,3.2141,-1.1423;2.432,2.9308,.4817;3.7793,-1.4671,-.9106;-1.413,.3049,2.0314;6.7897,.0005,1.4777;5.8033,-.9042,2.6082;5.1953,.6032,1.9207;7.0219,-2.0156,-.1295;5.5611,-2.8742,-.6269;6.1394,-2.9755,1.0385;-1.9115,1.9788,-.37;-2.4019,2.3176,1.2843;-3.1025,-2.9251,.9419;-1.568,-2.5848,.1502;-1.7123,-2.3627,1.8825;-5.9502,-.5323,.1496;-5.1812,-1.9837,.717;-6.0152,-2.2561,-1.6321;-4.2682,-2.0883,-3.2759;-3.2063,-1.1229,-2.1212; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500948/Gau-3395651.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500948/" 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 Bioallethrin CONF204 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3356 1.4305 1.2084 1.2125 1.4979 1.5201 1.51 1.5097 1.5192 1.4775 1.085 1.4723 1.0845 1.0893 1.0919 1.0922 1.092 1.0923 1.0871 1.337 1.0865 1.4983 1.4997 1.5239 1.5047 1.094 1.0947 1.0953 1.0901 1.0936 1.0902 1.0936 1.5119 1.0929 1.0906 1.3416 1.4823 1.4684 1.4893 1.0887 1.0927 1.0919 1.5016 1.0942 1.0946 1.3273 1.0859 1.0827 1.0837 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.4482 119.4453 118.402 115.7591 120.9237 112.6514 122.5469 113.8748 118.5319 113.9097 115.91 122.2805 114.7491 119.8531 115.6844 114.302 113.1443 110.4107 110.4002 107.4447 107.6567 107.5688 109.2622 111.2187 113.4283 107.335 107.2882 108.0601 126.6025 115.8536 117.5439 122.6071 111.0068 126.386 124.7591 120.7359 114.505 113.3964 107.5071 109.4 105.1823 111.7736 109.3595 110.3791 110.6812 114.0139 106.2612 107.4326 107.7185 111.1007 112.2638 111.04 107.9324 106.3322 107.9163 104.3578 111.8461 113.2303 109.361 110.7497 107.2844 111.9329 120.3599 127.6996 109.6137 127.8433 122.5078 125.5325 125.9184 108.549 112.3487 110.5371 110.9275 107.578 108.5433 106.6821 114.3827 109.6619 110.2842 108.5597 108.409 105.1175 126.6147 114.5188 118.8658 120.7173 122.7987 116.484 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 0.7034 -179.1954 80.2015 -163.9693 -45.31 2.1662 150.3082 -141.737 6.405 -141.354 4.46 0.6019 146.4159 39.4558 159.9149 -81.2683 -29.6568 90.8023 -150.3809 -174.7074 -54.2483 64.5686 94.3005 -147.3885 -25.3372 165.0469 -76.6422 45.4092 -51.9247 66.3863 -171.5624 134.719 -8.6563 -7.0096 -150.3849 128.2666 -51.8008 -160.2675 19.6651 -19.2817 160.6509 138.8769 -41.0172 -150.9254 29.1805 -7.0752 173.0307 -0.4796 179.5693 179.5889 -0.3623 -124.4877 118.1562 -3.4654 55.4662 -61.8899 176.4884 119.358 -1.6118 -122.5179 -60.5979 178.4323 57.5262 122.9138 4.7948 -116.5658 5.7178 -112.4013 126.2381 -112.8542 129.0267 7.6661 -127.0877 53.8406 -5.9543 174.9741 114.227 -64.8447 175.8951 -3.9832 -64.2976 115.8241 53.7299 -126.1484 3.5047 -178.6334 -177.5077 0.3542 166.9124 -72.9083 45.2204 -11.9992 108.1801 -133.6912 -179.4412 0.4366 2.5609 -177.5613 -83.0103 154.7782 39.4809 94.6013 -27.6103 -142.9075 3.1522 -177.168 125.963 -54.3571 -120.3529 59.327 179.6713 -0.4081 0.0039 179.9245 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 640 A 1000 662 1781.0810231740 48 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= 640 RedAO= T EigKep= 1.55D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.22D-07 NBFU= 639 Berny optimization. local minimum Step number 20 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00109 0.00228 0.00310 0.00628 0.00695 0.00740 0.00769 0.00905 0.01030 0.01123 0.01313 0.01395 0.01432 0.01717 0.01748 0.01856 0.02030 0.02047 0.02366 0.02685 0.02797 0.02942 0.03029 0.03052 0.03061 0.04102 0.04507 0.04722 0.04755 0.05046 0.05537 0.05554 0.05597 0.05710 0.05861 0.05920 0.06039 0.06514 0.06893 0.07059 0.07226 0.07329 0.07484 0.07598 0.07716 0.08404 0.09571 0.09845 0.10420 0.10507 0.12634 0.13554 0.14560 0.15165 0.15834 0.15986 0.15991 0.15998 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16007 0.16016 0.16024 0.16043 0.16085 0.16102 0.16170 0.16339 0.16777 0.18306 0.19359 0.21740 0.21912 0.22184 0.22819 0.22999 0.24465 0.24770 0.24980 0.25003 0.25065 0.25344 0.25545 0.27062 0.27290 0.29332 0.30173 0.30273 0.31245 0.31394 0.31556 0.31744 0.32519 0.32980 0.33516 0.33943 0.34215 0.34275 0.34313 0.34336 0.34377 0.34405 0.34421 0.34489 0.34505 0.34526 0.34550 0.34576 0.34582 0.34595 0.34648 0.34740 0.34784 0.34924 0.34958 0.35021 0.35145 0.35214 0.35278 0.35333 0.35440 0.35528 0.35611 0.35722 0.35770 0.37343 0.40515 0.54966 0.56653 0.59502 0.60748 0.96989 1.00141 -1.97734930e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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-0.92532 -2.06278 1.07152 3.13713 -0.00764 0.00315 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000819 0.000182 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.288023e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3543 1.4545 1.2172 1.2242 1.5095 1.5366 1.5174 1.5164 1.5344 1.4796 1.0838 1.4734 1.0831 1.0911 1.0947 1.0953 1.095 1.0954 1.09 1.3429 1.0871 1.5065 1.508 1.5303 1.5111 1.0927 1.0968 1.0968 1.0902 1.097 1.0928 1.0971 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0904 1.0953 1.0959 1.5115 1.0961 1.0965 1.3315 1.0886 1.0853 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0208 120.1344 118.0598 115.6752 119.8323 113.1075 123.5845 113.1661 119.3626 112.304 116.0202 121.6502 114.9766 119.3398 117.0698 114.1205 112.8809 110.0321 110.0868 107.8205 108.0228 107.8368 109.3969 110.6572 112.5533 107.7703 108.0947 108.2209 126.8684 115.69 117.4413 122.5028 110.8534 126.6433 125.0789 120.743 114.1781 113.2304 107.2214 107.9122 105.389 112.337 110.6337 110.1608 110.23 113.8542 106.4013 107.8994 107.9902 110.7621 112.2107 110.7274 108.2405 106.4414 108.2411 104.136 111.0475 113.6757 109.254 110.7376 107.9245 111.736 120.2038 128.0576 109.6381 128.2697 122.0775 125.206 126.073 108.7197 112.2724 109.7888 110.3227 108.4625 109.2103 106.6057 114.9849 108.7455 110.158 108.2977 108.3905 105.8611 126.6273 114.2239 119.1475 120.942 122.238 116.8197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 -0.3671 179.8673 77.9737 -166.2168 -47.0133 3.2584 152.2291 -142.1941 6.7766 -140.9395 3.8177 0.1064 144.8637 37.776 158.2691 -83.0143 -31.5533 88.9398 -152.3436 -175.186 -54.6929 64.0237 90.1016 -151.308 -30.082 160.3536 -81.056 40.17 -57.6745 60.9159 -177.8581 134.3538 -10.1074 -6.4372 -150.8984 142.3309 -37.8809 -145.2377 34.5505 -5.8413 173.9468 128.9936 -50.76 -161.4908 18.7556 -16.0385 164.2078 -0.2266 179.8365 179.9886 0.0516 -121.7431 121.1359 -0.3883 58.1975 -58.9236 179.5523 120.9471 -0.1417 -121.2068 -58.9963 179.9149 58.8498 122.9126 5.4429 -116.4814 6.0208 -111.4489 126.6268 -114.5257 128.0046 6.0803 -126.5894 53.9467 -5.6847 174.8514 115.9731 -63.4908 174.9019 -4.7141 -66.395 113.989 52.3447 -127.2713 2.7429 -178.6483 -177.8455 0.7633 175.619 -63.6468 53.5558 -3.7485 116.9856 -125.8118 -178.2279 1.3839 3.0611 -177.3271 -83.3234 155.0817 39.4854 95.1302 -26.4647 -142.061 5.5651 -174.8539 127.4027 -53.0162 -118.1854 61.3956 179.744 -0.4378 0.1814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0482312142 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4848,-.0138,.2094;.6693,1.4641,1.4207;-4.6919,1.8051,-.1618;2.7301,1.276,-.9106;3.1717,.332,.1653;1.7446,.2628,-.3511;3.1765,1.0405,-2.3338;2.6099,2.7428,-.5741;4.0737,-.808,-.0985;.6282,.6532,.5257;5.2005,-1.1018,.5585;-1.6637,.2738,.967;5.7601,-.3014,1.6948;6.0148,-2.3042,.1842;-2.3775,1.5428,.5171;-2.6447,-.8395,.7179;-3.8388,-.3755,.3197;-3.7767,1.0843,.1742;-2.2479,-2.2507,.9376;-5.0654,-1.1597,.0059;-5.1009,-1.725,-1.3848;-4.1428,-1.6382,-2.2993;3.2636,.7928,1.1433;1.5236,-.5683,-1.0119;3.1778,-.0123,-2.6134;2.5184,1.5634,-3.0307;4.1878,1.4245,-2.4841;3.5384,3.2512,-.8423;1.8049,3.2141,-1.1423;2.432,2.9309,.4817;3.7794,-1.4671,-.9106;-1.413,.3049,2.0314;6.7897,.0005,1.4777;5.8033,-.9042,2.6082;5.1953,.6032,1.9207;7.0219,-2.0156,-.1295;5.5611,-2.8742,-.6269;6.1394,-2.9755,1.0385;-1.9114,1.9788,-.37;-2.4019,2.3176,1.2843;-3.1025,-2.9251,.9419;-1.568,-2.5848,.1501;-1.7123,-2.3627,1.8825;-5.9502,-.5323,.1496;-5.1812,-1.9837,.717;-6.0152,-2.2561,-1.6321;-4.2681,-2.0883,-3.2759;-3.2063,-1.1229,-2.1212; 0.000000 2.232308 0.000000 4.598453 5.600323 0.000000 3.640574 3.117219 7.478466 0.000000 3.673104 3.019822 8.007093 1.497862 0.000000 2.315392 2.395509 6.621429 1.520122 1.519242 0.000000 4.580853 4.534401 8.198358 1.509985 2.597568 2.566301 0.000000 4.217817 3.062679 7.373329 1.509747 2.583449 2.636075 2.513030 0.000000 4.637473 4.365808 9.147086 2.609166 1.477481 2.575917 3.036208 3.870054 0.000000 1.335559 1.208370 5.486635 2.620847 2.588910 1.472267 3.849681 3.082701 3.794284 0.000000 5.798980 5.278044 10.335765 3.730197 2.515185 3.825243 4.129330 4.772234 1.336987 4.897612 0.000000 1.430509 2.658074 3.576229 4.882132 4.901730 3.654305 5.908449 5.170527 5.934950 2.364609 7.012522 0.000000 6.425574 5.395148 10.822599 4.296121 3.072499 4.541827 4.970429 4.933381 2.513262 5.349235 1.498274 7.481488 0.000000 6.891457 6.656034 11.473471 4.980496 3.877274 5.011076 5.058038 6.135190 2.467040 6.154560 1.499730 8.137463 2.521509 0.000000 2.469770 3.178952 2.426181 5.310139 5.690642 4.402724 6.263096 5.244537 6.893751 3.134586 8.026258 1.523867 8.426626 9.238030 0.000000 2.367557 4.096700 3.458242 6.001309 5.958849 4.650114 6.836124 6.489448 6.767888 3.602337 7.851124 1.504651 8.478418 8.798674 2.405643 0.000000 3.375200 4.991911 2.390592 6.884151 7.047776 5.659640 7.632785 7.218615 7.935347 4.588522 9.071511 2.360450 9.697133 10.041491 2.419540 1.341562 0.000000 3.470404 4.633083 1.212457 6.599469 6.989055 5.606789 7.391806 6.640786 8.079932 4.439918 9.247530 2.398013 9.756194 10.361314 1.511850 2.297471 1.468362 0.000000 2.939855 4.747996 4.861268 6.374502 6.053029 4.890685 7.138468 7.128751 6.566436 4.107874 7.546008 2.591464 8.276557 8.297179 3.818953 1.482285 2.535562 3.747343 0.000000 4.726093 6.463165 2.992975 8.218416 8.372569 6.966112 8.845491 8.629954 9.146461 5.997796 10.280863 3.814486 10.989969 11.140569 3.845711 2.543478 1.489284 2.593164 3.161704 0.000000 5.174703 7.164895 3.758243 8.399713 8.664260 7.202795 8.778536 8.948447 9.309602 6.490601 10.501554 4.619576 11.378525 11.240824 4.659645 3.352350 2.513795 3.475021 3.716061 1.501592 0.000000 4.723682 6.827797 4.089835 7.593308 7.966055 6.486203 7.794135 8.232207 8.546587 5.999464 9.785288 4.524453 10.761371 10.478021 4.600796 3.462032 2.923328 3.696516 3.800382 2.528618 1.327290 0.000000 3.946308 2.694011 8.125156 2.176316 1.084996 2.195785 3.486935 2.679351 2.181997 2.710391 2.771776 4.957658 2.780990 4.252122 5.725069 6.144344 7.244783 7.112691 6.299389 8.630039 9.093660 8.521498 0.000000 2.415140 3.282929 6.707354 2.206202 2.216421 1.084524 2.658501 3.512165 2.719335 2.158240 4.033611 3.844999 5.034384 4.961341 4.691841 4.521081 5.528603 5.677301 4.566757 6.693303 6.735041 5.908510 3.086242 0.000000 4.624230 4.974544 8.440746 2.181664 2.799987 2.692183 1.089311 3.474488 2.785788 4.098482 3.916555 6.028402 5.031147 4.596551 6.563573 6.758959 7.613669 7.572290 6.859956 8.725132 8.542831 7.505618 3.842959 2.368671 0.000000 4.690950 4.821121 7.763837 2.149918 3.486748 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4.529891 4.039219 4.766692 4.711896 3.519579 2.106379 1.085272 9.277092 6.558791 7.746642 7.334666 8.978942 9.452174 7.883217 8.811050 8.862408 6.542004 12.399407 11.826733 11.140395 12.217985 10.771200 11.644271 5.568404 6.668097 4.351238 4.570263 5.802002 4.140165 4.107258 2.419854 0.000000 3.777458 5.887678 3.926097 6.403500 7.011346 5.479942 6.581333 6.865120 7.786628 5.024985 9.008883 3.761139 9.824666 9.880944 3.910862 2.918452 2.652428 3.307212 3.373961 2.827905 2.120010 1.085808 7.539888 5.010848 6.479902 6.064994 7.645978 7.865412 6.309536 7.072733 7.473198 4.778859 10.763490 10.183069 9.420443 10.814418 9.488722 10.244989 3.850865 4.978746 3.397084 3.230593 4.451347 3.624317 3.547221 3.074435 1.849364 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5407,-.1307,-.2166;-.7597,1.1437,-1.5478;4.6667,1.9626,-.5102;-2.5219,1.2594,1.0917;-3.1504,.3416,.0715;-1.6745,.1524,.4456;-2.8245,1.0789,2.5676;-2.2937,2.7075,.7037;-4.1269,-.716,.4137;-.6324,.458,-.5502;-5.2026,-1.0816,-.3022;1.6654,.0818,-1.114;-5.6225,-.4642,-1.6106;-6.1087,-2.1873,.1779;2.3214,1.454,-.9452;2.7319,-.9212,-.7401;3.9195,-.3244,-.5068;3.7725,1.1352,-.6309;2.407,-2.3704,-.6788;5.2227,-.964,-.1412;5.3941,-1.2684,1.3293;4.477,-1.1206,2.2833;-3.2722,.8046,-.9009;-1.4338,-.6786,1.0973;-2.9053,.0306,2.859;-2.0328,1.5344,3.1712;-3.7674,1.5749,2.8217;-3.1759,3.2989,.9707;-1.4367,3.1223,1.2454;-2.114,2.8309,-.3642;-3.9399,-1.2471,1.3435;1.3172,-.0892,-2.1356;-6.6387,-.0599,-1.529;-5.6552,-1.2279,-2.3972;-4.9683,.3396,-1.9489;-7.1343,-1.8206,.3084;-5.7741,-2.6127,1.1272;-6.1598,-2.996,-.5617;1.8819,1.9986,-.1055;2.248,2.0867,-1.8311;3.2855,-2.9825,-.4721;1.6655,-2.5513,.1067;1.9523,-2.6986,-1.6203;6.0393,-.3028,-.4532;5.3583,-1.8945,-.7053;6.3781,-1.6512,1.5945;4.6995,-1.373,3.3151;3.4803,-.7435,2.0752; 0.5378637 0.1124690 0.1085432 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= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 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= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.40D-07 NBFU= 639 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 -1.59007172e+00 -2.06303503e+00 6.02366486e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002633270 -0.009090765 -0.008391880 0.001147966 0.010291727 0.012119907 -0.013258675 0.011533549 -0.004694537 0.001840538 0.005275305 -0.003912201 0.006935418 -0.001830285 0.005764991 -0.007672577 -0.004656356 -0.001061061 0.000553118 -0.001510459 -0.004334101 0.000030248 0.003827394 0.001359696 -0.002085768 -0.001045929 -0.001480375 0.010410439 -0.001810132 -0.006734321 0.000988371 -0.000560820 0.000718356 -0.007538756 0.000635723 0.006538474 0.000960184 0.003203366 0.003515007 0.001295716 -0.002902561 -0.001283649 0.002076309 0.005649789 0.000617283 0.003062566 -0.003988967 0.001963912 -0.003575441 0.001485070 0.000041702 0.008294640 -0.008740686 0.003183521 -0.000115408 -0.003043598 0.000872739 -0.002565548 -0.000671819 0.002263559 -0.002624107 -0.001494294 -0.000914506 0.002571066 -0.000191292 -0.003466156 -0.001091997 0.000042411 -0.000493726 -0.001124580 0.000508637 0.001055849 -0.000004207 -0.001389419 0.000177661 -0.001541424 0.001316903 -0.000952934 0.001951552 0.000879815 0.000191358 0.002067768 0.000545033 -0.000999564 -0.001775901 0.000441914 -0.001255073 -0.001430597 -0.001197475 0.001775980 -0.000162055 0.000050857 -0.000688863 0.002231491 0.000164894 -0.000846530 0.001373940 0.000079390 -0.000543683 0.000148100 -0.001125371 0.000777838 -0.000610133 0.000182275 -0.000348586 0.002171327 0.001032105 -0.000347847 -0.000922967 -0.000781821 -0.001414374 0.000201261 -0.001152667 0.002110137 0.000711722 -0.000908044 -0.000445718 -0.000649236 0.000639931 0.000450863 -0.001721214 -0.000535068 -0.000392234 0.001677718 0.000517217 -0.001629118 0.001462039 0.000545003 0.001754264 -0.000552408 0.001902510 -0.000270356 0.000428883 -0.001295702 0.000890819 -0.001720510 -0.000869856 -0.000241829 -0.000206992 -0.000675310 -0.001817639 0.000991391 0.000717878 0.000816945 0.013258675 0.003412401 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.649270798027 -965.649271663973 -0.000000865946 -965.649271667191 -0.000000003218 -965.649271672048 -0.000000004857 -965.649271672555 -0.000000000507 -965.649271672632 -0.000000000077 -965.649271672670 -0.000000000038 -965.649271672658 0.000000000012 -965.649271673 8 9.613159008474e+02 -5.793394445585e+03 2.093382653329e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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) PT138623.500S Wed Oct 9 23:43:00 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.141955 -0.323086 -0.412805 0.344652 0.486231 -0.048710 -0.612886 -0.603047 -0.051704 -0.442591 0.026648 -0.644982 -0.778063 -0.646161 -0.057411 0.158552 1.153859 -0.226133 -0.600510 -0.863414 0.048511 -0.483555 0.168843 0.182672 0.146696 0.158831 0.155393 0.155441 0.155999 0.165143 0.132264 0.229714 0.158948 0.162645 0.147756 0.158147 0.146716 0.154431 0.231023 0.221335 0.174456 0.201289 0.182531 0.186112 0.188016 0.158954 0.154499 0.156796 -0.00000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24427 -10.20762 -10.19909 -10.18761 -10.18584 -10.18434 -10.17871 -10.17844 -10.17745 -10.17636 -10.17027 -10.16179 -10.15970 -10.15821 -10.15671 -10.15645 -10.15536 -1.11464 -1.04803 -1.02840 -0.88516 -0.87231 -0.80706 -0.80250 -0.76087 -0.74681 -0.73355 -0.70996 -0.69094 -0.68713 -0.68063 -0.67350 -0.63092 -0.57802 -0.56609 -0.56161 -0.55256 -0.53593 -0.51209 -0.50168 -0.49225 -0.48022 -0.47430 -0.46694 -0.46351 -0.46174 -0.44909 -0.44336 -0.43025 -0.42756 -0.42603 -0.41650 -0.41472 -0.40733 -0.40112 -0.39760 -0.39292 -0.39010 -0.38462 -0.38187 -0.37947 -0.37732 -0.36904 -0.36408 -0.36237 -0.35694 -0.35218 -0.34187 -0.32814 -0.32023 -0.31920 -0.29481 -0.28210 -0.26963 -0.26483 -0.26133 -0.22752 -0.06003 -0.01613 0.00058 0.00351 0.01038 0.01396 0.01825 0.02078 0.02364 0.02896 0.03212 0.03740 0.04214 0.04325 0.04516 0.05024 0.05204 0.05381 0.05710 0.06098 0.06323 0.06563 0.06975 0.07467 0.07567 0.08017 0.08106 0.08484 0.08857 0.09022 0.09151 0.09431 0.09935 0.10147 0.10821 0.11168 0.11244 0.11733 0.11985 0.12487 0.12695 0.13132 0.13191 0.13279 0.13645 0.13756 0.13875 0.14139 0.14573 0.14608 0.14969 0.15419 0.15676 0.16168 0.16372 0.16981 0.17150 0.17612 0.17972 0.18056 0.18607 0.18620 0.18699 0.19442 0.19637 0.19852 0.19881 0.20023 0.20307 0.20620 0.20861 0.21133 0.21526 0.21722 0.21768 0.22040 0.22199 0.22414 0.22830 0.23216 0.23481 0.23742 0.23900 0.24210 0.24421 0.24610 0.24969 0.25206 0.25323 0.25628 0.25967 0.26172 0.26574 0.26910 0.27036 0.27326 0.27659 0.27877 0.28225 0.28421 0.28493 0.28806 0.29438 0.29629 0.30090 0.30431 0.30796 0.30931 0.31109 0.31782 0.31942 0.32186 0.32937 0.33001 0.33488 0.33814 0.34446 0.35307 0.35509 0.35760 0.35954 0.36584 0.36849 0.37238 0.37710 0.38204 0.38972 0.39407 0.39986 0.40321 0.40487 0.41240 0.42481 0.42918 0.43548 0.43632 0.44319 0.45095 0.46124 0.46404 0.46697 0.47432 0.48088 0.48360 0.49378 0.50327 0.50732 0.51166 0.52134 0.52863 0.53066 0.53361 0.54590 0.54880 0.55093 0.55858 0.56479 0.56980 0.57369 0.57914 0.58331 0.59103 0.59601 0.60222 0.60961 0.61206 0.61899 0.62407 0.62923 0.63032 0.63440 0.63725 0.64235 0.64865 0.65522 0.65753 0.66006 0.66632 0.66802 0.67063 0.67410 0.67895 0.68146 0.68752 0.69159 0.69401 0.69713 0.70213 0.70283 0.70689 0.71612 0.71949 0.72211 0.72336 0.73097 0.73507 0.73724 0.73925 0.74393 0.74800 0.75082 0.75144 0.75758 0.76324 0.76657 0.77288 0.77722 0.79351 0.79646 0.80563 0.80859 0.81278 0.82122 0.82982 0.83481 0.84016 0.84643 0.85230 0.86234 0.87863 0.88199 0.89249 0.89587 0.91420 0.92515 0.93738 0.94665 0.94801 0.95372 0.96993 0.98582 0.98823 1.00432 1.01070 1.01960 1.03379 1.04298 1.05342 1.07396 1.09085 1.09383 1.09670 1.10291 1.11171 1.13312 1.14138 1.14863 1.15447 1.16192 1.16832 1.16967 1.18198 1.18715 1.21138 1.22231 1.23987 1.25327 1.26160 1.27941 1.28064 1.30258 1.32243 1.32390 1.33415 1.34083 1.35531 1.36399 1.37530 1.39642 1.40506 1.40893 1.41518 1.42272 1.43368 1.43968 1.44977 1.46017 1.46206 1.46711 1.46799 1.47251 1.47714 1.47755 1.48292 1.49847 1.50219 1.50468 1.51318 1.51918 1.52514 1.52986 1.53279 1.54678 1.55697 1.56643 1.57714 1.58027 1.58586 1.58814 1.59433 1.59845 1.61235 1.62003 1.62147 1.62976 1.63585 1.64326 1.64765 1.65254 1.65654 1.66389 1.67332 1.67828 1.68261 1.69191 1.69584 1.70280 1.70328 1.71666 1.72026 1.72239 1.72873 1.73712 1.74356 1.75021 1.76017 1.76294 1.76780 1.77168 1.78416 1.78649 1.79983 1.81183 1.81713 1.82675 1.83137 1.83309 1.85143 1.85848 1.86034 1.87443 1.88110 1.89089 1.90153 1.90234 1.91090 1.92250 1.92713 1.94236 1.95350 1.96436 1.97381 1.98179 2.00633 2.01092 2.02026 2.02355 2.04335 2.04601 2.05307 2.06449 2.08090 2.08720 2.09444 2.11114 2.11263 2.12069 2.12891 2.14428 2.15051 2.15524 2.17256 2.17820 2.18056 2.18994 2.19691 2.21252 2.22038 2.23538 2.23957 2.25536 2.27918 2.29279 2.30012 2.31164 2.32402 2.34766 2.34984 2.37019 2.38113 2.39376 2.40119 2.42110 2.43229 2.43962 2.44962 2.45864 2.46895 2.47305 2.48399 2.48867 2.50323 2.50981 2.51485 2.52076 2.53067 2.53880 2.54019 2.54922 2.55237 2.55647 2.56078 2.56628 2.57576 2.57886 2.59075 2.59438 2.60761 2.61126 2.61972 2.63370 2.63745 2.64799 2.65723 2.66684 2.67037 2.67424 2.68231 2.69352 2.70834 2.72733 2.73126 2.73565 2.74464 2.75672 2.75982 2.77188 2.77517 2.78202 2.78461 2.79697 2.82393 2.82915 2.84158 2.85596 2.85661 2.87209 2.88258 2.88532 2.89062 2.89555 2.90430 2.92230 2.92657 2.94175 2.94872 2.95367 2.96913 2.98013 2.98152 3.00545 3.01764 3.04904 3.06030 3.07476 3.07860 3.09032 3.11074 3.12446 3.12872 3.14053 3.16597 3.17065 3.17301 3.19477 3.20799 3.22266 3.23320 3.24692 3.26472 3.29744 3.31346 3.34058 3.35556 3.36182 3.37455 3.45129 3.49711 3.53034 3.55225 3.58549 3.62559 3.65803 3.67194 3.68531 3.70005 3.76701 3.76766 3.78591 3.80064 3.80777 3.81574 3.82831 3.83403 3.83968 3.84351 3.85212 3.85530 3.86927 3.88787 3.92792 3.98998 4.04985 4.08071 4.14903 4.19818 4.21116 4.26792 4.28122 4.30328 4.31466 4.40677 4.44954 4.53787 4.57326 4.59724 5.07920 5.09324 5.11749 5.22055 5.29876 5.40438 5.66328 5.73934 5.89635 23.65226 23.69730 23.77739 23.80751 23.83236 23.87023 23.88038 23.89155 23.91269 23.93966 23.95298 23.97514 23.98619 23.99476 23.99770 24.01680 24.20352 24.24813 24.27414 49.93377 50.02262 50.02938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.105010 -0.320424 -0.415080 0.267477 0.540629 -0.095850 -0.584742 -0.584957 -0.180221 -0.452420 0.150070 -0.482868 -0.770459 -0.642937 -0.092639 0.123537 1.118331 -0.215944 -0.582467 -0.887710 0.045217 -0.491869 0.165806 0.184494 0.149230 0.161261 0.159480 0.159898 0.155880 0.158781 0.129695 0.227124 0.161664 0.160746 0.150833 0.158495 0.147988 0.156252 0.235550 0.220498 0.175199 0.195335 0.186707 0.185487 0.189703 0.160495 0.156275 0.157442 -0.00000 -1.51291899e+00 -2.10618715e+00 4.05176317e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.8455 -5.3534 1.0299 6.6714 -141.3102 -138.0802 -132.5907 -20.4724 -4.5156 5.7215 -3.9832 -0.7532 4.7363 -20.4724 -4.5156 5.7215 -137.1977 -14.4435 -0.3966 -31.8554 -128.8042 -13.2657 5.3840 -7.4427 0.8952 3.0649 -11450.4000 -1765.9778 -1260.3308 -551.2982 122.2669 -86.2920 31.2615 -12.7377 -5.9756 -2333.9126 -2097.0593 -493.2084 32.7258 -13.5748 5.0220 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -965.6492717 2.965E-9 2.842E-6 -2.9190299,-0.9179324,3.8369623,14.9696393,-5.0519879,-3.1817068 C01 [X(C19H26O3)] 1.5495695 -2.1141987 -0.134588 -0.000000871 -0.000004163 -0.000004553 0.000001145 -0.000004377 -0.000008349 0.000003721 -0.000002168 0.000000209 0.000003047 -0.000001661 0.000004446 -0.000001013 0.000002790 -0.000006569 -0.000007910 -0.000004789 0.000001156 0.000000166 0.000000970 0.000000883 -0.000002324 -0.000002868 -0.000004629 -0.000001616 0.000000718 0.000000327 0.000007213 0.000009388 0.000012350 0.000001621 -0.000002047 0.000000805 -0.000007460 0.000002273 -0.000000371 -0.000000501 -0.000001115 -0.000003874 -0.000002468 0.000002420 -0.000000882 0.000000112 -0.000003984 0.000001874 0.000009055 0.000001059 0.000001849 -0.000005731 0.000000572 -0.000000661 -0.000004092 0.000005875 0.000005161 -0.000001179 0.000003765 -0.000000325 0.000003746 0.000000590 -0.000003742 -0.000000747 -0.000000558 0.000005148 -0.000000985 0.000000332 0.000001858 0.000002641 -0.000000367 0.000001486 0.000002971 0.000000238 -0.000000884 -0.000000477 -0.000000882 -0.000001388 -0.000000254 -0.000001020 -0.000001735 0.000000231 -0.000001537 -0.000001728 -0.000000074 0.000001152 -0.000002274 -0.000000738 -0.000000632 0.000000384 0.000002446 0.000001017 -0.000000131 0.000000180 -0.000001448 -0.000000810 0.000001004 0.000000227 0.000000668 0.000000890 0.000000223 -0.000001005 0.000000265 0.000000096 -0.000001082 -0.000001408 0.000001116 -0.000001887 0.000000756 -0.000001098 -0.000001785 0.000000261 -0.000001727 -0.000001174 0.000000870 -0.000000771 -0.000000717 0.000000663 0.000001698 -0.000000288 0.000001522 0.000002107 -0.000000883 -0.000000028 -0.000000224 0.000002348 -0.000000780 -0.000001386 0.000001128 0.000000289 -0.000000014 0.000001868 -0.000000941 -0.000000043 0.000001788 -0.000001578 0.000000729 0.000003841 -0.000000538 0.000000196 0.000001034 -0.000000737 -0.000000435 0.000001106 -0.000000365 -0.000000238 0.000000011 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4344,-.1365,.222;.7906,1.2752,1.4844;-4.5888,1.9188,.1278;2.6728,1.1659,-1.0711;3.2616,.3568,.059;1.8065,.1131,-.3624;3.0456,.8513,-2.508;2.4135,2.6408,-.8328;4.2627,-.715,-.1367;.7164,.497,.5514;5.3072,-.9968,.6588;-1.6017,.1443,1.0432;5.6599,-.2533,1.9207;6.2448,-2.1304,.3274;-2.2617,1.4854,.7155;-2.6403,-.904,.7176;-3.8211,-.348,.3751;-3.6936,1.1187,.3669;-2.2995,-2.3479,.8088;-5.0999,-1.0368,.0127;-5.1997,-1.4807,-1.4287;-4.2406,-1.4109,-2.3496;3.3336,.9109,.9876;1.6041,-.7787,-.9428;3.1496,-.2186,-2.6949;2.2788,1.2371,-3.1874;3.9947,1.3339,-2.7647;3.3016,3.2163,-1.1141;1.5789,2.991,-1.4498;2.1831,2.8617,.2094;4.1242,-1.3337,-1.0197;-1.3,.075,2.0911;6.6751,.1552,1.8475;5.663,-.9391,2.7767;4.9832,.5698,2.1511;7.272,-1.7637,.2095;5.9588,-2.6478,-.5917;6.2689,-2.8651,1.1418;-1.7886,1.9544,-.1511;-2.2355,2.1997,1.5399;-3.1616,-2.9886,.6212;-1.5205,-2.5918,.0785;-1.8861,-2.5798,1.7969;-5.9363,-.3604,.2232;-5.2531,-1.9118,.6556;-6.1667,-1.9,-1.7009;-4.4123,-1.7623,-3.3619;-3.2582,-1.0022,-2.133; Gaussian 16 GINC-HAMILTON25 APULGAR Optimization Bioallethrin CONF204 octanol EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4344,-.1365,.222;.7906,1.2752,1.4844;-4.5888,1.9188,.1278;2.6728,1.1659,-1.0711;3.2616,.3568,.059;1.8065,.1131,-.3624;3.0456,.8513,-2.508;2.4135,2.6408,-.8328;4.2627,-.715,-.1367;.7164,.497,.5514;5.3072,-.9968,.6588;-1.6017,.1443,1.0432;5.6599,-.2533,1.9207;6.2448,-2.1304,.3274;-2.2617,1.4854,.7155;-2.6403,-.904,.7176;-3.8211,-.348,.3751;-3.6936,1.1187,.3669;-2.2995,-2.3479,.8088;-5.0999,-1.0368,.0127;-5.1997,-1.4807,-1.4287;-4.2406,-1.4109,-2.3496;3.3336,.9109,.9876;1.6041,-.7787,-.9428;3.1496,-.2186,-2.6949;2.2788,1.2371,-3.1874;3.9947,1.3339,-2.7647;3.3016,3.2163,-1.1141;1.5789,2.991,-1.4498;2.1831,2.8617,.2094;4.1242,-1.3337,-1.0197;-1.3,.075,2.0911;6.675,.1552,1.8475;5.663,-.9391,2.7767;4.9832,.5698,2.1511;7.272,-1.7637,.2095;5.9588,-2.6478,-.5917;6.2689,-2.8651,1.1418;-1.7886,1.9544,-.1511;-2.2355,2.1997,1.5399;-3.1616,-2.9886,.6212;-1.5205,-2.5918,.0785;-1.8861,-2.5798,1.7969;-5.9363,-.3604,.2232;-5.2531,-1.9118,.6556;-6.1667,-1.9,-1.7009;-4.4123,-1.7623,-3.3619;-3.2582,-1.0022,-2.133; Optimization Bioallethrin CONF204 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3543 1.4545 1.2172 1.2242 1.5095 1.5366 1.5174 1.5164 1.5344 1.4796 1.0838 1.4734 1.0831 1.0911 1.0947 1.0953 1.095 1.0954 1.09 1.3429 1.0871 1.5065 1.508 1.5303 1.5111 1.0927 1.0968 1.0968 1.0902 1.097 1.0928 1.0971 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0904 1.0953 1.0959 1.5115 1.0961 1.0965 1.3315 1.0886 1.0853 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0208 120.1344 118.0598 115.6752 119.8323 113.1075 123.5845 113.1661 119.3626 112.304 116.0202 121.6502 114.9766 119.3398 117.0698 114.1205 112.8809 110.0321 110.0868 107.8205 108.0228 107.8368 109.3969 110.6572 112.5533 107.7703 108.0947 108.2209 126.8684 115.69 117.4413 122.5028 110.8534 126.6433 125.0789 120.743 114.1781 113.2304 107.2214 107.9122 105.389 112.337 110.6337 110.1608 110.23 113.8542 106.4013 107.8994 107.9902 110.7621 112.2107 110.7274 108.2405 106.4414 108.2411 104.136 111.0475 113.6757 109.254 110.7376 107.9245 111.736 120.2038 128.0576 109.6381 128.2697 122.0775 125.206 126.073 108.7197 112.2724 109.7888 110.3227 108.4625 109.2103 106.6057 114.9849 108.7455 110.158 108.2977 108.3905 105.8611 126.6273 114.2239 119.1475 120.942 122.238 116.8197 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.3671 179.8673 77.9737 -166.2168 -47.0133 3.2584 152.2291 -142.1941 6.7766 -140.9395 3.8177 0.1064 144.8637 37.776 158.2691 -83.0143 -31.5533 88.9398 -152.3436 -175.186 -54.6929 64.0237 90.1016 -151.308 -30.082 160.3536 -81.056 40.17 -57.6745 60.9159 -177.8581 134.3538 -10.1074 -6.4372 -150.8984 142.3309 -37.8809 -145.2377 34.5505 -5.8413 173.9468 128.9936 -50.76 -161.4908 18.7556 -16.0385 164.2078 -0.2266 179.8365 179.9886 0.0516 -121.7431 121.1359 -0.3883 58.1975 -58.9236 179.5523 120.9471 -0.1417 -121.2068 -58.9963 179.9149 58.8498 122.9126 5.4429 -116.4814 6.0208 -111.4489 126.6268 -114.5257 128.0046 6.0803 -126.5894 53.9467 -5.6847 174.8514 115.9731 -63.4908 174.9019 -4.7141 -66.395 113.989 52.3447 -127.2713 2.7429 -178.6483 -177.8455 0.7633 175.619 -63.6468 53.5558 -3.7485 116.9856 -125.8118 -178.2279 1.3839 3.0611 -177.3271 -83.3234 155.0817 39.4854 95.1302 -26.4647 -142.061 5.5651 -174.8539 127.4027 -53.0162 -118.1854 61.3956 179.744 -0.4378 0.1814 179.9996 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00079 0.00094 0.00114 0.00150 0.00163 0.00171 0.00232 0.00246 0.00259 0.00437 0.00530 0.00820 0.01280 0.01422 0.01479 0.01792 0.01862 0.01928 0.01960 0.02103 0.02225 0.02416 0.02441 0.02772 0.02971 0.03155 0.03410 0.03749 0.03894 0.03988 0.04395 0.04449 0.04518 0.04571 0.04598 0.04683 0.04859 0.05209 0.05324 0.05453 0.05574 0.05587 0.05781 0.05840 0.05921 0.06279 0.06376 0.06678 0.06830 0.08527 0.08878 0.09447 0.10306 0.11169 0.11909 0.11951 0.12057 0.12159 0.12246 0.12300 0.12440 0.12855 0.13222 0.13573 0.13625 0.13965 0.14049 0.14100 0.14290 0.14451 0.14549 0.14719 0.14813 0.15529 0.15829 0.17040 0.17056 0.17850 0.18160 0.18477 0.18709 0.19758 0.20552 0.20776 0.21233 0.21713 0.22136 0.22687 0.23075 0.23329 0.25344 0.25971 0.26892 0.27182 0.28717 0.29856 0.30775 0.31507 0.31672 0.31835 0.31845 0.32217 0.32241 0.32260 0.32359 0.32596 0.32682 0.32737 0.32846 0.32888 0.33174 0.33311 0.33450 0.33488 0.33594 0.33833 0.33961 0.34126 0.34188 0.34282 0.34350 0.34587 0.34674 0.34704 0.34819 0.35018 0.35102 0.35515 0.35540 0.36053 0.38060 0.38960 0.43981 0.53620 0.61392 0.62039 0.76313 0.80015 Angle between quadratic step and forces= 77.47 degrees. 1 2 0.00032283 0.00000007 0.00000005 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 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.55919 2.74867 2.30021 2.31340 2.85249 2.90379 2.86752 2.86560 2.89952 2.79601 2.04806 2.78424 2.04681 2.06184 2.06872 2.06973 2.06929 2.06999 2.05976 2.53762 2.05425 2.84678 2.84968 2.89176 2.85554 2.06489 2.07259 2.07266 2.06020 2.07307 2.06508 2.07318 2.86980 2.06567 2.06192 2.55003 2.80886 2.78213 2.82891 2.06062 2.06978 2.07090 2.85629 2.07128 2.07217 2.51624 2.05718 2.05087 2.05188 2.04240 2.09674 2.06053 2.01891 2.09147 1.97410 2.15696 1.97512 2.08327 1.96007 2.02493 2.12320 2.00672 2.08287 2.04325 1.99178 1.97014 1.92042 1.92138 1.88182 1.88535 1.88211 1.90934 1.93133 1.96443 1.88095 1.88661 1.88881 2.21427 2.01917 2.04974 2.13808 1.93476 2.21034 2.18304 2.10736 1.99278 1.97624 1.87137 1.88342 1.83938 1.96065 1.93092 1.92267 1.92388 1.98713 1.85705 1.88320 1.88478 1.93316 1.95845 1.93256 1.88915 1.85775 1.88916 1.81752 1.93814 1.98401 1.90684 1.93274 1.88364 1.95016 2.09795 2.23503 1.91355 2.23873 2.13065 2.18526 2.20039 1.89752 1.95952 1.91618 1.92549 1.89303 1.90608 1.86062 2.00687 1.89797 1.92262 1.89015 1.89177 1.84762 2.21006 1.99358 2.07952 2.11084 2.13346 2.03889 -0.00641 3.13928 1.36090 -2.90103 -0.82054 0.05687 2.65690 -2.48176 0.11827 -2.45986 0.06663 0.00186 2.52835 0.65932 2.76232 -1.44887 -0.55071 1.55229 -2.65890 -3.05757 -0.95457 1.11742 1.57257 -2.64082 -0.52503 2.79870 -1.41469 0.70110 -1.00661 1.06318 -3.10421 2.34492 -0.17641 -0.11235 -2.63367 2.48414 -0.66115 -2.53488 0.60302 -0.10195 3.03594 2.25136 -0.88593 -2.81855 0.32735 -0.27993 2.86597 -0.00395 3.13874 3.14139 0.00090 -2.12482 2.11422 -0.00678 1.01574 -1.02841 3.13378 2.11093 -0.00247 -2.11546 -1.02968 3.14011 1.02712 2.14523 0.09500 -2.03298 0.10508 -1.94515 2.21005 -1.99885 2.23410 0.10612 -2.20940 0.94155 -0.09922 3.05173 2.02411 -1.10812 3.05261 -0.08228 -1.15881 1.98948 0.91359 -2.22130 0.04787 -3.11800 -3.10399 0.01332 3.06513 -1.11085 0.93472 -0.06542 2.04178 -2.19583 -3.11066 0.02415 0.05343 -3.09494 -1.45427 2.70669 0.68915 1.66034 -0.46190 -2.47943 0.09713 -3.05178 2.22360 -0.92531 -2.06273 1.07156 3.13712 -0.00764 0.00317 3.14159 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 0.00004 -0.00001 -0.00001 2.55922 2.74869 2.30019 2.31339 2.85246 2.90381 2.86752 2.86561 2.89953 2.79601 2.04806 2.78424 2.04680 2.06184 2.06872 2.06973 2.06930 2.06999 2.05976 2.53762 2.05425 2.84678 2.84967 2.89175 2.85552 2.06489 2.07259 2.07266 2.06020 2.07307 2.06508 2.07318 2.86980 2.06568 2.06192 2.55004 2.80886 2.78214 2.82891 2.06062 2.06979 2.07090 2.85627 2.07128 2.07218 2.51624 2.05718 2.05087 2.05188 2.04239 2.09674 2.06057 2.01893 2.09143 1.97408 2.15695 1.97515 2.08326 1.96009 2.02491 2.12313 2.00671 2.08288 2.04325 1.99183 1.97015 1.92043 1.92138 1.88181 1.88534 1.88210 1.90935 1.93133 1.96443 1.88095 1.88659 1.88881 2.21426 2.01919 2.04973 2.13809 1.93474 2.21035 2.18302 2.10737 1.99280 1.97626 1.87137 1.88341 1.83939 1.96065 1.93092 1.92268 1.92387 1.98712 1.85705 1.88320 1.88478 1.93316 1.95846 1.93257 1.88914 1.85774 1.88916 1.81752 1.93814 1.98404 1.90682 1.93276 1.88362 1.95017 2.09798 2.23500 1.91354 2.23869 2.13070 2.18526 2.20040 1.89751 1.95952 1.91619 1.92551 1.89300 1.90608 1.86062 2.00691 1.89797 1.92260 1.89015 1.89177 1.84759 2.21009 1.99358 2.07950 2.11083 2.13347 2.03888 -0.00639 3.13935 1.36085 -2.90106 -0.82058 0.05684 2.65686 -2.48182 0.11820 -2.45983 0.06663 0.00183 2.52829 0.65948 2.76248 -1.44870 -0.55056 1.55245 -2.65874 -3.05736 -0.95436 1.11764 1.57312 -2.64026 -0.52447 2.79925 -1.41413 0.70166 -1.00609 1.06371 -3.10369 2.34501 -0.17641 -0.11223 -2.63365 2.48428 -0.66100 -2.53474 0.60317 -0.10182 3.03608 2.25119 -0.88605 -2.81876 0.32719 -0.28006 2.86589 -0.00391 3.13879 3.14142 0.00094 -2.12493 2.11410 -0.00688 1.01562 -1.02854 3.13367 2.11078 -0.00261 -2.11560 -1.02982 3.13998 1.02698 2.14532 0.09512 -2.03285 0.10517 -1.94504 2.21018 -1.99876 2.23422 0.10626 -2.20946 0.94150 -0.09925 3.05171 2.02407 -1.10815 3.05256 -0.08238 -1.15889 1.98936 0.91349 -2.22144 0.04784 -3.11799 -3.10403 0.01332 3.06465 -1.11135 0.93424 -0.06589 2.04130 -2.19630 -3.11062 0.02424 0.05343 -3.09490 -1.45377 2.70716 0.68967 1.66088 -0.46138 -2.47887 0.09684 -3.05202 2.22334 -0.92552 -2.06302 1.07130 3.13716 -0.00761 0.00315 3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001508 0.000323 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.896021e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3543 1.4545 1.2172 1.2242 1.5095 1.5366 1.5174 1.5164 1.5344 1.4796 1.0838 1.4734 1.0831 1.0911 1.0947 1.0953 1.095 1.0954 1.09 1.3429 1.0871 1.5065 1.508 1.5303 1.5111 1.0927 1.0968 1.0968 1.0902 1.097 1.0928 1.0971 1.5186 1.0931 1.0911 1.3494 1.4864 1.4722 1.497 1.0904 1.0953 1.0959 1.5115 1.0961 1.0965 1.3315 1.0886 1.0853 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.0208 120.1344 118.0598 115.6752 119.8323 113.1075 123.5845 113.1661 119.3626 112.304 116.0202 121.6502 114.9766 119.3398 117.0698 114.1205 112.8809 110.0321 110.0868 107.8205 108.0228 107.8368 109.3969 110.6572 112.5533 107.7703 108.0947 108.2209 126.8684 115.69 117.4413 122.5028 110.8534 126.6433 125.0789 120.743 114.1781 113.2304 107.2214 107.9122 105.389 112.337 110.6337 110.1608 110.23 113.8542 106.4013 107.8994 107.9902 110.7621 112.2107 110.7274 108.2405 106.4414 108.2411 104.136 111.0475 113.6757 109.254 110.7376 107.9245 111.736 120.2038 128.0576 109.6381 128.2697 122.0775 125.206 126.073 108.7197 112.2724 109.7888 110.3227 108.4625 109.2103 106.6057 114.9849 108.7455 110.158 108.2977 108.3905 105.8611 126.6273 114.2239 119.1475 120.942 122.238 116.8197 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 -0.3671 179.8673 77.9737 -166.2168 -47.0133 3.2584 152.2291 -142.1941 6.7766 -140.9395 3.8177 0.1064 144.8637 37.776 158.2691 -83.0143 -31.5533 88.9398 -152.3436 -175.186 -54.6929 64.0237 90.1016 -151.308 -30.082 160.3536 -81.056 40.17 -57.6745 60.9159 -177.8581 134.3538 -10.1074 -6.4372 -150.8984 142.3309 -37.8809 -145.2377 34.5505 -5.8413 173.9468 128.9936 -50.76 -161.4908 18.7556 -16.0385 164.2078 -0.2266 179.8365 179.9886 0.0516 -121.7431 121.1359 -0.3883 58.1975 -58.9236 179.5523 120.9471 -0.1417 -121.2068 -58.9963 179.9149 58.8498 122.9126 5.4429 -116.4814 6.0208 -111.4489 126.6268 -114.5257 128.0046 6.0803 -126.5894 53.9467 -5.6847 174.8514 115.9731 -63.4908 174.9019 -4.7141 -66.395 113.989 52.3447 -127.2713 2.7429 -178.6483 -177.8455 0.7633 175.619 -63.6468 53.5558 -3.7485 116.9856 -125.8118 -178.2279 1.3839 3.0611 -177.3271 -83.3234 155.0817 39.4854 95.1302 -26.4647 -142.061 5.5651 -174.8539 127.4027 -53.0162 -118.1854 61.3956 179.744 -0.4378 0.1814 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 662 A 640 A 640 1000 662 82 82 1773.0932888900 48 48 48 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 -0.0480101064 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.255485 0.000000 4.635984 5.585032 0.000000 3.608782 3.175776 7.398367 0.000000 3.732332 2.996869 8.004605 1.509471 0.000000 2.329248 2.406890 6.663384 1.536618 1.534362 0.000000 4.532056 4.604821 8.146883 1.517426 2.623145 2.585398 0.000000 4.115417 3.141351 7.104675 1.516413 2.594504 2.641785 2.531445 0.000000 4.746188 4.317931 9.238860 2.634111 1.479584 2.601879 3.091594 3.894292 0.000000 1.354267 1.217220 5.508704 2.628297 2.596236 1.473357 3.861524 3.064708 3.810395 0.000000 5.822116 5.122853 10.330258 3.822314 2.525187 3.811811 4.308087 4.881706 1.342851 4.828974 0.000000 1.454533 2.682695 3.593011 4.877035 4.966425 3.686757 5.891382 5.086625 6.043325 2.395735 7.013043 0.000000 6.327634 5.122156 10.628626 4.459538 3.096728 4.493888 5.260049 5.147491 2.529394 5.184207 1.506453 7.325174 0.000000 6.971287 6.533437 11.567361 5.057724 3.893300 5.020762 5.212041 6.228147 2.479431 6.125151 1.507985 8.200880 2.530669 0.000000 2.492628 3.154695 2.438958 5.257743 5.675552 4.426653 6.241863 5.058636 6.938032 3.142105 7.965769 1.530255 8.199213 9.251282 0.000000 2.387574 4.136148 3.480315 5.976031 6.070867 4.687703 6.768698 6.364733 6.958241 3.641046 7.948253 1.511088 8.412066 8.977844 2.419158 0.000000 3.396794 5.013334 2.405954 6.823115 7.124736 5.694444 7.543408 7.018720 8.108371 4.618865 9.155792 2.369509 9.606622 10.222688 2.430812 1.349415 0.000000 3.495590 4.624005 1.224197 6.527012 7.003605 5.638646 7.331724 6.407254 8.180438 4.457405 9.250717 2.404793 9.580402 10.456161 1.518632 2.307329 1.472242 0.000000 2.951784 4.809586 4.889698 6.372165 6.229216 4.928202 7.057357 7.056492 6.828117 4.153890 7.727221 2.598580 8.305108 8.560645 3.834598 1.486387 2.550132 3.762466 0.000000 4.756165 6.496856 3.001660 8.151163 8.476945 7.011487 8.733167 8.407763 9.369336 6.039148 10.427213 3.833284 10.955645 11.401648 3.861411 2.562073 1.496993 2.597952 3.192929 0.000000 5.219164 7.208648 3.788419 8.313152 8.785378 7.263866 8.636446 8.677680 9.580871 6.544581 10.723201 4.657895 11.430417 11.596689 4.693244 3.389670 2.537121 3.499901 3.764228 1.511481 0.000000 4.766988 6.872211 4.164804 7.487905 8.075159 6.545099 7.630898 7.936806 8.814031 6.052012 10.019085 4.570882 10.844049 10.845614 4.658201 3.496554 2.954610 3.752018 3.823765 2.541459 1.331535 0.000000 3.985118 2.616589 8.032453 2.177211 1.083786 2.188855 3.508025 2.674580 2.184188 2.685462 2.764500 4.994815 2.763560 4.261511 5.631352 6.249326 7.290450 7.057667 6.510268 8.710225 9.185621 8.596271 0.000000 2.434106 3.282035 6.839259 2.222585 2.244996 1.083123 2.680446 3.515703 2.778836 2.155976 4.040481 3.882429 4.992418 4.997640 4.777125 4.559368 5.599656 5.777710 4.557274 6.776697 6.857196 6.044774 3.093911 0.000000 4.621679 5.026190 8.509928 2.186436 2.815542 2.711909 1.091077 3.490740 2.833670 4.119598 4.063032 6.056329 5.254125 4.729634 6.619385 6.755541 7.617902 7.615282 6.819221 8.720903 8.538534 7.493648 3.856205 2.402465 0.000000 4.568642 4.903285 7.656338 2.153841 3.504305 3.076904 1.094718 2.744605 4.129597 4.119228 5.381033 5.843820 6.304429 6.278808 5.992537 6.635559 7.239678 6.951049 7.055645 8.357992 8.149038 7.086255 4.318600 3.091422 1.766332 0.000000 5.540732 5.322086 9.076650 2.154934 3.076607 3.471296 1.095253 2.817856 3.343092 4.737596 4.344618 6.872758 5.219664 5.160011 7.160826 7.820346 8.589212 8.304444 8.120497 9.800303 9.707932 8.690545 3.833534 3.673875 1.769036 1.769889 0.000000 5.194650 4.101864 8.092257 2.145117 3.091083 3.525670 2.757118 1.095023 4.163425 4.105163 4.991636 6.175248 5.177823 6.271208 6.106886 7.459079 8.102793 7.451608 8.125888 9.483860 9.717636 8.934263 3.119853 4.344055 3.784236 3.043378 2.597710 0.000000 4.077986 3.489263 6.455947 2.161331 3.470932 3.084935 2.801710 1.095390 4.760439 3.311991 5.852337 4.943197 6.208085 7.152532 4.658939 6.137608 6.606027 5.882643 6.974756 7.935272 8.120707 7.352030 3.653393 3.803776 3.784064 2.566258 3.211096 1.769497 0.000000 3.980014 2.466077 6.837692 2.180698 2.731399 2.832568 3.488546 1.089978 4.151786 2.803596 4.985035 4.733292 4.971928 6.436857 4.680433 6.140285 6.810276 6.131732 6.898720 8.263065 8.720343 8.128096 2.394833 3.862012 4.342464 3.766549 3.802789 1.768767 1.770476 0.000000 4.874007 4.918326 9.370821 2.890869 2.182971 2.810192 2.855358 4.331096 1.087063 4.175315 2.080958 6.263030 3.488715 2.635583 7.192927 6.997219 8.126846 8.309964 6.755413 9.286426 9.334022 8.470171 3.113275 2.581596 2.235988 3.835860 3.190353 4.624766 5.036597 4.783324 0.000000 2.070576 2.485799 4.250958 5.193538 5.001673 3.958655 6.374850 5.377970 6.044052 2.571804 6.845065 1.092692 6.969644 8.055950 2.192402 2.154314 3.078933 3.129169 2.917792 4.471575 5.478735 5.529425 4.835967 4.285672 6.541402 6.482335 7.293641 6.427746 5.415650 4.841309 6.409582 0.000000 7.298731 6.001075 11.530046 5.055461 3.858889 5.346794 5.712110 5.614538 3.242468 6.107586 2.147371 8.315736 1.096768 2.778522 9.105857 9.443188 10.610904 10.518059 9.374812 11.976495 12.426550 11.799105 3.532056 5.862769 5.762096 6.771132 5.463150 5.433377 6.699609 5.494206 4.116380 7.979135 0.000000 6.659429 5.505727 10.967346 5.308233 3.851167 5.082616 6.163129 6.033494 3.240134 5.610955 2.148271 7.546774 1.096805 2.785109 8.539743 8.554798 9.801286 9.878608 8.322140 11.112503 11.660852 11.161579 3.471131 5.507628 6.064126 7.194358 6.217423 6.162924 7.070254 5.757313 4.115287 7.069699 1.756477 0.000000 5.794005 4.303474 9.876065 4.009506 2.717776 4.076478 5.053850 4.449306 2.721004 4.557431 2.187769 6.690983 1.090212 3.494156 7.442316 7.895826 9.028446 8.875332 7.959417 10.431791 10.986835 10.452614 2.047215 4.775851 5.240929 6.021578 5.072120 4.526992 5.515276 4.106564 3.796751 6.302892 1.768178 1.769228 0.000000 7.876321 7.271098 12.419594 5.601328 4.538977 5.807004 5.664445 6.640123 3.205527 6.942911 2.156461 9.114692 2.794314 1.097020 10.084861 9.962459 11.184347 11.339220 9.608017 12.394784 12.582019 11.798843 4.823843 5.867082 5.274194 6.743612 5.402041 6.505121 7.600816 6.876883 3.406533 8.966574 2.592610 3.139914 3.801805 0.000000 6.916766 6.812533 11.516232 5.056818 4.089698 4.991677 4.939912 6.371542 2.611413 6.219290 2.171193 8.223709 3.483516 1.092792 9.293490 8.871275 10.093132 10.405520 8.381580 11.191746 11.250550 10.423391 4.695729 4.751815 4.267998 5.947473 4.943037 6.459196 7.191405 6.726985 2.296876 8.203684 3.784151 3.788544 4.339122 1.774294 0.000000 7.295605 6.875470 11.908175 5.837616 4.538391 5.571864 6.125581 7.005614 3.206622 6.517924 2.156069 8.426912 2.792699 1.097077 9.585450 9.132367 10.427542 10.757502 8.590489 11.570114 11.834417 11.169328 4.785174 5.518940 5.608380 7.175734 6.169645 7.132874 7.937714 7.096489 3.408336 8.175180 3.128204 2.598023 3.804051 1.757357 1.774347 0.000000 2.518961 3.128672 2.814308 4.623039 5.301054 4.044713 5.490111 4.311995 6.613959 2.982041 7.727647 2.176707 8.040279 9.025017 1.093105 3.106533 3.115958 2.143812 4.437608 4.465305 5.006748 4.708559 5.350049 4.428026 5.964746 5.126125 6.376693 5.331954 3.755134 4.089885 6.821106 2.966277 8.880592 8.512942 7.285235 9.800456 9.022009 9.477525 0.000000 3.230882 3.164675 2.758760 5.654942 5.983972 4.930551 6.789289 5.238123 7.316663 3.548222 8.239355 2.207530 8.276437 9.598776 1.091121 3.236104 3.218894 2.161076 4.606379 4.583822 5.580628 5.673121 5.742964 5.456886 7.265042 6.607073 7.622013 6.223939 4.910656 4.661831 7.712493 2.386095 9.147282 8.588806 7.425627 10.386113 9.756472 9.906393 1.766230 0.000000 3.966323 5.877577 5.134496 7.359659 7.263999 5.938884 7.941464 8.055222 7.801606 5.214703 8.700007 3.525128 9.326810 9.450102 4.564613 2.151046 2.732887 4.149463 1.090435 2.817208 3.260286 3.532550 7.584781 5.481089 7.648556 7.871458 9.020072 9.126109 7.906831 7.934842 7.649466 3.874546 10.399435 9.312375 9.018950 10.513356 9.207040 9.445737 5.188022 5.349779 0.000000 2.688675 4.719348 5.455520 5.746848 5.618140 4.310475 6.276552 6.609664 6.084003 3.842938 7.035553 2.902322 7.773051 7.783040 4.192739 2.123989 3.227361 4.309745 1.095282 3.903112 4.128263 3.832618 6.054623 3.754210 5.927367 6.305674 7.342565 7.642640 6.565881 6.593550 5.886575 3.348292 8.822896 7.849477 7.522651 8.832420 7.509509 7.866448 4.559963 5.060191 1.773454 0.000000 3.249164 4.703560 5.506998 6.560430 6.175968 5.054628 7.390976 7.256464 6.710041 4.217858 7.452860 2.840633 7.897446 8.274902 4.223257 2.131134 3.278197 4.357797 1.095872 3.986479 4.753076 4.909467 6.331296 4.788689 7.149059 7.533777 8.408869 8.305470 7.319907 6.977673 6.753485 2.734529 8.987587 7.787214 7.565242 9.330439 8.200795 8.186323 4.935897 4.799049 1.782237 1.756880 0.000000 5.506425 7.036806 2.649406 8.838619 9.227246 7.779289 9.465829 8.935364 10.211505 6.715667 11.269905 4.440222 11.720197 12.309471 4.141439 3.376907 2.120606 2.690335 4.185588 1.096075 2.127489 3.255507 9.387835 7.641489 9.543996 9.037209 10.508207 9.995964 8.396941 8.735302 10.183571 5.017353 12.725939 11.891055 11.127292 13.282615 12.140387 12.493378 4.764628 4.688594 3.842484 4.949660 4.879095 0.000000 5.153564 6.882602 3.923454 8.676020 8.831866 7.414428 9.301139 9.039789 9.623427 6.437942 10.599839 4.208355 11.110484 11.504646 4.526909 2.801124 2.138870 3.420454 2.989497 1.096544 2.129032 3.210490 9.044841 7.131614 9.203080 9.022897 10.380475 10.129750 8.668700 8.847690 9.543243 4.651347 12.164425 11.162648 10.638418 12.533871 11.305001 11.571577 5.253699 5.176091 2.352595 3.837598 3.617290 1.749502 0.000000 6.298180 8.284482 4.518565 9.377279 9.853083 8.331634 9.648197 9.746398 10.612455 7.628577 11.748829 5.705129 12.477786 12.578284 5.705167 4.390596 3.495776 4.416458 4.631904 2.195426 1.088614 2.090473 10.265756 7.887848 9.518827 9.131092 10.716530 10.778203 9.164044 9.800086 10.328957 6.478049 13.480581 12.685154 12.052321 13.574505 12.199070 12.792863 6.035430 6.539455 3.950650 5.023136 5.569550 2.475058 2.527453 0.000000 5.595712 7.732015 5.075425 8.001322 8.665009 7.154595 7.948634 8.507372 9.314281 6.835363 10.546192 5.562338 11.473100 11.283693 5.638959 4.529891 4.039219 4.766692 4.711896 3.519579 2.106379 1.085272 9.277092 6.558791 7.746642 7.334666 8.978942 9.452174 7.883217 8.811050 8.862408 6.542004 12.399407 11.826733 11.140395 12.217985 10.771200 11.644271 5.568404 6.668097 4.351238 4.570263 5.802002 4.140165 4.107258 2.419854 0.000000 3.777458 5.887678 3.926097 6.403500 7.011346 5.479942 6.581333 6.865120 7.786628 5.024985 9.008883 3.761139 9.824666 9.880944 3.910862 2.918452 2.652428 3.307212 3.373961 2.827905 2.120010 1.085808 7.539888 5.010848 6.479902 6.064994 7.645978 7.865412 6.309536 7.072733 7.473198 4.778859 10.763490 10.183069 9.420443 10.814418 9.488722 10.244989 3.850865 4.978746 3.397084 3.230593 4.451347 3.624317 3.547221 3.074435 1.849364 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5407,-.1307,-.2166;-.7597,1.1437,-1.5478;4.6667,1.9626,-.5102;-2.5219,1.2594,1.0917;-3.1504,.3416,.0715;-1.6745,.1524,.4456;-2.8245,1.0789,2.5676;-2.2937,2.7075,.7037;-4.1269,-.716,.4137;-.6324,.458,-.5502;-5.2026,-1.0816,-.3022;1.6654,.0818,-1.114;-5.6225,-.4642,-1.6106;-6.1087,-2.1873,.1779;2.3214,1.454,-.9452;2.7319,-.9212,-.7401;3.9195,-.3244,-.5068;3.7725,1.1352,-.6309;2.407,-2.3704,-.6788;5.2227,-.964,-.1412;5.3941,-1.2684,1.3293;4.477,-1.1206,2.2833;-3.2722,.8046,-.9009;-1.4338,-.6786,1.0973;-2.9053,.0306,2.859;-2.0328,1.5344,3.1712;-3.7674,1.5749,2.8217;-3.1759,3.2989,.9707;-1.4367,3.1223,1.2454;-2.114,2.8309,-.3642;-3.9399,-1.2471,1.3435;1.3172,-.0892,-2.1356;-6.6387,-.0599,-1.529;-5.6552,-1.2279,-2.3972;-4.9683,.3396,-1.9489;-7.1343,-1.8206,.3084;-5.7741,-2.6127,1.1272;-6.1598,-2.996,-.5617;1.8819,1.9986,-.1055;2.248,2.0867,-1.8311;3.2855,-2.9825,-.4721;1.6655,-2.5513,.1067;1.9523,-2.6986,-1.6203;6.0393,-.3028,-.4532;5.3583,-1.8945,-.7053;6.3781,-1.6512,1.5945;4.6995,-1.373,3.3151;3.4803,-.7435,2.0752; 0.5378637 0.1124690 0.1085432 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= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.40D-07 NBFU= 639 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649271672741 -965.649271673 1 9.613159011363e+02 -5.793394443336e+03 2.093382650792e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14914 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.54D+02 6.06D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 3.80D+01 1.36D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.78D-01 6.19D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.21D-03 3.26D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.87D-06 1.10D-04. 106 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.85D-09 6.23D-06. 32 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 7.29D-12 1.86D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 9.32D-15 8.68D-09. InvSVY: IOpt=1 It= 1 EMax= 3.38D-14 Solved reduced A of dimension 861 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.41 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.464 31.947 301.714 12.215 2.987 284.051 386.613 35.846 322.818 11.796 4.735 309.331 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT88221.200S 2024-10-10T05:55:57.000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24427 -10.20762 -10.19909 -10.18761 -10.18584 -10.18434 -10.17871 -10.17844 -10.17745 -10.17636 -10.17027 -10.16179 -10.15970 -10.15821 -10.15671 -10.15645 -10.15536 -1.11464 -1.04803 -1.02840 -0.88516 -0.87231 -0.80706 -0.80250 -0.76087 -0.74681 -0.73355 -0.70996 -0.69094 -0.68713 -0.68063 -0.67350 -0.63092 -0.57802 -0.56609 -0.56161 -0.55256 -0.53593 -0.51209 -0.50168 -0.49225 -0.48022 -0.47430 -0.46694 -0.46351 -0.46174 -0.44909 -0.44336 -0.43025 -0.42756 -0.42603 -0.41650 -0.41472 -0.40733 -0.40112 -0.39760 -0.39292 -0.39010 -0.38462 -0.38187 -0.37947 -0.37732 -0.36904 -0.36408 -0.36237 -0.35694 -0.35218 -0.34187 -0.32814 -0.32023 -0.31920 -0.29481 -0.28210 -0.26963 -0.26483 -0.26133 -0.22752 -0.06003 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2.21252 2.22038 2.23538 2.23957 2.25536 2.27918 2.29279 2.30012 2.31164 2.32402 2.34766 2.34984 2.37019 2.38113 2.39376 2.40119 2.42110 2.43229 2.43962 2.44962 2.45864 2.46895 2.47305 2.48399 2.48867 2.50323 2.50981 2.51485 2.52076 2.53067 2.53880 2.54019 2.54922 2.55237 2.55647 2.56078 2.56628 2.57576 2.57886 2.59075 2.59438 2.60761 2.61126 2.61972 2.63370 2.63745 2.64799 2.65723 2.66684 2.67037 2.67424 2.68231 2.69352 2.70834 2.72733 2.73126 2.73565 2.74464 2.75672 2.75982 2.77188 2.77517 2.78202 2.78461 2.79697 2.82393 2.82915 2.84158 2.85596 2.85661 2.87209 2.88258 2.88532 2.89062 2.89555 2.90430 2.92230 2.92657 2.94175 2.94872 2.95367 2.96913 2.98013 2.98152 3.00545 3.01764 3.04904 3.06030 3.07476 3.07860 3.09032 3.11074 3.12446 3.12872 3.14053 3.16597 3.17065 3.17301 3.19477 3.20799 3.22266 3.23320 3.24692 3.26472 3.29744 3.31346 3.34058 3.35556 3.36182 3.37455 3.45129 3.49711 3.53034 3.55225 3.58549 3.62559 3.65803 3.67194 3.68531 3.70005 3.76701 3.76766 3.78591 3.80064 3.80777 3.81574 3.82831 3.83403 3.83968 3.84351 3.85212 3.85530 3.86927 3.88787 3.92792 3.98998 4.04985 4.08071 4.14903 4.19818 4.21116 4.26792 4.28122 4.30328 4.31466 4.40677 4.44954 4.53787 4.57326 4.59724 5.07920 5.09324 5.11749 5.22055 5.29876 5.40438 5.66328 5.73934 5.89635 23.65226 23.69730 23.77739 23.80751 23.83236 23.87023 23.88038 23.89155 23.91269 23.93966 23.95298 23.97514 23.98619 23.99476 23.99770 24.01680 24.20352 24.24813 24.27414 49.93377 50.02262 50.02938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.105010 -0.320424 -0.415080 0.267477 0.540629 -0.095850 -0.584742 -0.584957 -0.180221 -0.452420 0.150070 -0.482868 -0.770459 -0.642937 -0.092639 0.123537 1.118331 -0.215944 -0.582467 -0.887710 0.045217 -0.491869 0.165806 0.184494 0.149230 0.161261 0.159480 0.159898 0.155880 0.158781 0.129695 0.227124 0.161664 0.160746 0.150833 0.158495 0.147988 0.156252 0.235550 0.220498 0.175199 0.195335 0.186707 0.185487 0.189703 0.160495 0.156275 0.157442 -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 O O O C C C C C C C C C C C C C C C C C C C 0.105010 -0.320424 -0.415080 0.267477 0.706435 0.088644 -0.114771 -0.110398 -0.050526 -0.452420 0.150070 -0.255744 -0.297216 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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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.7614 20.9637 29.5018 35.5380 40.1403 64.3590 77.9940 90.0813 97.3137 107.7687 125.0317 127.8696 136.6740 145.9529 165.6392 172.7332 184.9446 205.6413 220.0798 246.4631 272.6454 290.9485 295.7747 303.1503 333.8686 348.9182 356.8393 373.9539 403.7789 439.3611 445.4332 467.5491 503.8374 517.0895 524.6925 551.2220 553.5974 582.9621 591.4044 634.4941 657.7319 706.6947 738.3053 763.8478 791.2947 834.5422 839.7929 870.9402 877.9412 898.1401 911.4603 926.6907 944.6600 962.1271 968.9972 974.8215 979.7562 989.3800 1008.2776 1012.1892 1028.5620 1036.6061 1039.6678 1048.2285 1062.3636 1062.9394 1077.8894 1089.3442 1097.7675 1099.6514 1113.2758 1130.7957 1164.2119 1174.5185 1187.8209 1209.6482 1212.5406 1237.6917 1260.4263 1274.8230 1316.1491 1318.2692 1321.5238 1337.7509 1348.4660 1365.8091 1376.4170 1397.8225 1408.5700 1410.8581 1413.3038 1416.7162 1421.7241 1428.8910 1439.2793 1454.5907 1458.5312 1459.2898 1462.7322 1470.9030 1476.0369 1476.3648 1480.0301 1483.3357 1485.9959 1495.0600 1501.6195 1676.1785 1691.8298 1708.1501 1716.2943 1718.5231 3000.1184 3008.8167 3016.9809 3017.8977 3021.2580 3021.9573 3042.5226 3046.7252 3046.9545 3064.3760 3069.0265 3069.7823 3070.6091 3074.3331 3088.9541 3107.2974 3113.4423 3116.0861 3120.8925 3122.2820 3122.4434 3132.8997 3136.9340 3163.3378 3171.2937 3207.2145 4.1938 4.5315 3.7497 3.4651 3.9531 4.3368 3.0140 5.1077 3.1582 1.5579 1.0817 1.8413 2.7378 1.9596 2.6597 2.1786 1.3055 1.4617 2.4270 1.3720 3.3768 2.2477 3.4479 2.9763 3.2257 5.1022 3.1347 3.4726 2.5146 2.7963 2.9428 2.4276 3.4423 3.1351 2.2793 2.9788 1.5652 2.8357 3.6216 4.3049 3.9131 4.6433 3.6703 4.1001 4.0236 3.5050 3.4197 2.2808 1.9369 2.7316 2.4866 3.2975 1.3722 1.8145 1.4008 1.8638 1.6037 1.5734 1.6341 1.3827 1.1694 1.9828 2.1707 2.3217 1.6696 2.3043 1.7304 1.8157 1.5751 1.5552 2.0393 1.8742 2.1696 2.5563 1.4258 1.9419 2.1685 1.2880 2.5040 1.6405 1.9751 1.3933 1.8500 1.8424 1.3845 1.3609 1.7578 1.3821 1.3366 1.5585 1.3691 1.2547 1.2336 1.1118 1.1959 1.6631 1.0932 1.0445 1.1216 1.0859 1.0422 1.0455 1.0722 1.0648 1.1003 1.0648 1.2156 8.2203 4.7349 9.8938 6.9943 10.4531 1.0381 1.0416 1.0390 1.0607 1.0388 1.0395 1.0998 1.0999 1.0993 1.0626 1.0929 1.1018 1.0903 1.1016 1.1006 1.0993 1.1027 1.0962 1.0631 1.1002 1.0976 1.0874 1.0877 1.0882 1.0875 1.1155 0.0003 0.0012 0.0019 0.0026 0.0038 0.0106 0.0108 0.0244 0.0176 0.0107 0.0100 0.0177 0.0301 0.0246 0.0430 0.0383 0.0263 0.0364 0.0693 0.0491 0.1479 0.1121 0.1777 0.1612 0.2118 0.3660 0.2352 0.2861 0.2416 0.3180 0.3440 0.3127 0.5149 0.4939 0.3697 0.5333 0.2826 0.5678 0.7463 1.0211 0.9974 1.3663 1.1788 1.4095 1.4844 1.4383 1.4210 1.0193 0.8796 1.2983 1.2171 1.6684 0.7215 0.9896 0.7749 1.0435 0.9070 0.9074 0.9788 0.8347 0.7289 1.2553 1.3824 1.5030 1.1102 1.5340 1.1845 1.2695 1.1183 1.1080 1.4891 1.4120 1.7326 2.0777 1.1852 1.6741 1.8784 1.1625 2.3438 1.5708 2.0158 1.4266 1.9036 1.9426 1.4833 1.4957 1.9620 1.5911 1.5624 1.8278 1.6112 1.4837 1.4691 1.3375 1.4596 2.0732 1.3702 1.3105 1.4139 1.3842 1.3378 1.3426 1.3838 1.3804 1.4316 1.4023 1.6150 13.6074 7.9849 17.0085 12.1389 18.1888 5.5049 5.5555 5.5720 5.6918 5.5865 5.5928 5.9985 6.0155 6.0132 5.8789 6.0650 6.1176 6.0568 6.1343 6.1872 6.2535 6.2978 6.2714 6.1009 6.3194 6.3049 6.2883 6.3064 6.4158 6.4437 6.7607 0.5485 1.7688 1.0270 0.5938 2.0490 3.9768 0.8303 2.4022 5.4610 0.7164 0.9213 0.4858 0.8251 0.4137 5.3006 0.5335 1.8881 0.5338 2.6296 1.7550 1.7239 4.3287 8.3949 1.3420 7.5881 23.3660 1.1225 6.4300 3.7830 2.3013 6.8678 2.3909 14.8201 3.8304 2.0773 25.5580 14.6191 0.6817 5.7442 16.6363 2.3672 7.3918 12.2216 42.0624 9.3199 5.9854 29.0106 10.5746 79.7499 23.1784 2.2391 27.7698 87.2172 15.1034 1.5372 11.1238 35.8973 14.2552 95.6452 30.0341 31.3756 11.2519 62.6471 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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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 Bioallethrin CONF204 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 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 662 A 640 A 640 1000 662 82 82 1773.0932888900 48 48 48 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 -0.0480101064 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255485 0.000000 4.635984 5.585032 0.000000 3.608782 3.175776 7.398367 0.000000 3.732332 2.996869 8.004605 1.509471 0.000000 2.329248 2.406890 6.663384 1.536618 1.534362 0.000000 4.532056 4.604821 8.146883 1.517426 2.623145 2.585398 0.000000 4.115417 3.141351 7.104675 1.516413 2.594504 2.641785 2.531445 0.000000 4.746188 4.317931 9.238860 2.634111 1.479584 2.601879 3.091594 3.894292 0.000000 1.354267 1.217220 5.508704 2.628297 2.596236 1.473357 3.861524 3.064708 3.810395 0.000000 5.822116 5.122853 10.330258 3.822314 2.525187 3.811811 4.308087 4.881706 1.342851 4.828974 0.000000 1.454533 2.682695 3.593011 4.877035 4.966425 3.686757 5.891382 5.086625 6.043325 2.395735 7.013043 0.000000 6.327634 5.122156 10.628626 4.459538 3.096728 4.493888 5.260049 5.147491 2.529394 5.184207 1.506453 7.325174 0.000000 6.971287 6.533437 11.567361 5.057724 3.893300 5.020762 5.212041 6.228147 2.479431 6.125151 1.507985 8.200880 2.530669 0.000000 2.492628 3.154695 2.438958 5.257743 5.675552 4.426653 6.241863 5.058636 6.938032 3.142105 7.965769 1.530255 8.199213 9.251282 0.000000 2.387574 4.136148 3.480315 5.976031 6.070867 4.687703 6.768698 6.364733 6.958241 3.641046 7.948253 1.511088 8.412066 8.977844 2.419158 0.000000 3.396794 5.013334 2.405954 6.823115 7.124736 5.694444 7.543408 7.018720 8.108371 4.618865 9.155792 2.369509 9.606622 10.222688 2.430812 1.349415 0.000000 3.495590 4.624005 1.224197 6.527012 7.003605 5.638646 7.331724 6.407254 8.180438 4.457405 9.250717 2.404793 9.580402 10.456161 1.518632 2.307329 1.472242 0.000000 2.951784 4.809586 4.889698 6.372165 6.229216 4.928202 7.057357 7.056492 6.828117 4.153890 7.727221 2.598580 8.305108 8.560645 3.834598 1.486387 2.550132 3.762466 0.000000 4.756165 6.496856 3.001660 8.151163 8.476945 7.011487 8.733167 8.407763 9.369336 6.039148 10.427213 3.833284 10.955645 11.401648 3.861411 2.562073 1.496993 2.597952 3.192929 0.000000 5.219164 7.208648 3.788419 8.313152 8.785378 7.263866 8.636446 8.677680 9.580871 6.544581 10.723201 4.657895 11.430417 11.596689 4.693244 3.389670 2.537121 3.499901 3.764228 1.511481 0.000000 4.766988 6.872211 4.164804 7.487905 8.075159 6.545099 7.630898 7.936806 8.814031 6.052012 10.019085 4.570882 10.844049 10.845614 4.658201 3.496554 2.954610 3.752018 3.823765 2.541459 1.331535 0.000000 3.985118 2.616589 8.032453 2.177211 1.083786 2.188855 3.508025 2.674580 2.184188 2.685462 2.764500 4.994815 2.763560 4.261511 5.631352 6.249326 7.290450 7.057667 6.510268 8.710225 9.185621 8.596271 0.000000 2.434106 3.282035 6.839259 2.222585 2.244996 1.083123 2.680446 3.515703 2.778836 2.155976 4.040481 3.882429 4.992418 4.997640 4.777125 4.559368 5.599656 5.777710 4.557274 6.776697 6.857196 6.044774 3.093911 0.000000 4.621679 5.026190 8.509928 2.186436 2.815542 2.711909 1.091077 3.490740 2.833670 4.119598 4.063032 6.056329 5.254125 4.729634 6.619385 6.755541 7.617902 7.615282 6.819221 8.720903 8.538534 7.493648 3.856205 2.402465 0.000000 4.568642 4.903285 7.656338 2.153841 3.504305 3.076904 1.094718 2.744605 4.129597 4.119228 5.381033 5.843820 6.304429 6.278808 5.992537 6.635559 7.239678 6.951049 7.055645 8.357992 8.149038 7.086255 4.318600 3.091422 1.766332 0.000000 5.540732 5.322086 9.076650 2.154934 3.076607 3.471296 1.095253 2.817856 3.343092 4.737596 4.344618 6.872758 5.219664 5.160011 7.160826 7.820346 8.589212 8.304444 8.120497 9.800303 9.707932 8.690545 3.833534 3.673875 1.769036 1.769889 0.000000 5.194650 4.101864 8.092257 2.145117 3.091083 3.525670 2.757118 1.095023 4.163425 4.105163 4.991636 6.175248 5.177823 6.271208 6.106886 7.459079 8.102793 7.451608 8.125888 9.483860 9.717636 8.934263 3.119853 4.344055 3.784236 3.043378 2.597710 0.000000 4.077986 3.489263 6.455947 2.161331 3.470932 3.084935 2.801710 1.095390 4.760439 3.311991 5.852337 4.943197 6.208085 7.152532 4.658939 6.137608 6.606027 5.882643 6.974756 7.935272 8.120707 7.352030 3.653393 3.803776 3.784064 2.566258 3.211096 1.769497 0.000000 3.980014 2.466077 6.837692 2.180698 2.731399 2.832568 3.488546 1.089978 4.151786 2.803596 4.985035 4.733292 4.971928 6.436857 4.680433 6.140285 6.810276 6.131732 6.898720 8.263065 8.720343 8.128096 2.394833 3.862012 4.342464 3.766549 3.802789 1.768767 1.770476 0.000000 4.874007 4.918326 9.370821 2.890869 2.182971 2.810192 2.855358 4.331096 1.087063 4.175315 2.080958 6.263030 3.488715 2.635583 7.192927 6.997219 8.126846 8.309964 6.755413 9.286426 9.334022 8.470171 3.113275 2.581596 2.235988 3.835860 3.190353 4.624766 5.036597 4.783324 0.000000 2.070576 2.485799 4.250958 5.193538 5.001673 3.958655 6.374850 5.377970 6.044052 2.571804 6.845065 1.092692 6.969644 8.055950 2.192402 2.154314 3.078933 3.129169 2.917792 4.471575 5.478735 5.529425 4.835967 4.285672 6.541402 6.482335 7.293641 6.427746 5.415650 4.841309 6.409582 0.000000 7.298731 6.001075 11.530046 5.055461 3.858889 5.346794 5.712110 5.614538 3.242468 6.107586 2.147371 8.315736 1.096768 2.778522 9.105857 9.443188 10.610904 10.518059 9.374812 11.976495 12.426550 11.799105 3.532056 5.862769 5.762096 6.771132 5.463150 5.433377 6.699609 5.494206 4.116380 7.979135 0.000000 6.659429 5.505727 10.967346 5.308233 3.851167 5.082616 6.163129 6.033494 3.240134 5.610955 2.148271 7.546774 1.096805 2.785109 8.539743 8.554798 9.801286 9.878608 8.322140 11.112503 11.660852 11.161579 3.471131 5.507628 6.064126 7.194358 6.217423 6.162924 7.070254 5.757313 4.115287 7.069699 1.756477 0.000000 5.794005 4.303474 9.876065 4.009506 2.717776 4.076478 5.053850 4.449306 2.721004 4.557431 2.187769 6.690983 1.090212 3.494156 7.442316 7.895826 9.028446 8.875332 7.959417 10.431791 10.986835 10.452614 2.047215 4.775851 5.240929 6.021578 5.072120 4.526992 5.515276 4.106564 3.796751 6.302892 1.768178 1.769228 0.000000 7.876321 7.271098 12.419594 5.601328 4.538977 5.807004 5.664445 6.640123 3.205527 6.942911 2.156461 9.114692 2.794314 1.097020 10.084861 9.962459 11.184347 11.339220 9.608017 12.394784 12.582019 11.798843 4.823843 5.867082 5.274194 6.743612 5.402041 6.505121 7.600816 6.876883 3.406533 8.966574 2.592610 3.139914 3.801805 0.000000 6.916766 6.812533 11.516232 5.056818 4.089698 4.991677 4.939912 6.371542 2.611413 6.219290 2.171193 8.223709 3.483516 1.092792 9.293490 8.871275 10.093132 10.405520 8.381580 11.191746 11.250550 10.423391 4.695729 4.751815 4.267998 5.947473 4.943037 6.459196 7.191405 6.726985 2.296876 8.203684 3.784151 3.788544 4.339122 1.774294 0.000000 7.295605 6.875470 11.908175 5.837616 4.538391 5.571864 6.125581 7.005614 3.206622 6.517924 2.156069 8.426912 2.792699 1.097077 9.585450 9.132367 10.427542 10.757502 8.590489 11.570114 11.834417 11.169328 4.785174 5.518940 5.608380 7.175734 6.169645 7.132874 7.937714 7.096489 3.408336 8.175180 3.128204 2.598023 3.804051 1.757357 1.774347 0.000000 2.518961 3.128672 2.814308 4.623039 5.301054 4.044713 5.490111 4.311995 6.613959 2.982041 7.727647 2.176707 8.040279 9.025017 1.093105 3.106533 3.115958 2.143812 4.437608 4.465305 5.006748 4.708559 5.350049 4.428026 5.964746 5.126125 6.376693 5.331954 3.755134 4.089885 6.821106 2.966277 8.880592 8.512942 7.285235 9.800456 9.022009 9.477525 0.000000 3.230882 3.164675 2.758760 5.654942 5.983972 4.930551 6.789289 5.238123 7.316663 3.548222 8.239355 2.207530 8.276437 9.598776 1.091121 3.236104 3.218894 2.161076 4.606379 4.583822 5.580628 5.673121 5.742964 5.456886 7.265042 6.607073 7.622013 6.223939 4.910656 4.661831 7.712493 2.386095 9.147282 8.588806 7.425627 10.386113 9.756472 9.906393 1.766230 0.000000 3.966323 5.877577 5.134496 7.359659 7.263999 5.938884 7.941464 8.055222 7.801606 5.214703 8.700007 3.525128 9.326810 9.450102 4.564613 2.151046 2.732887 4.149463 1.090435 2.817208 3.260286 3.532550 7.584781 5.481089 7.648556 7.871458 9.020072 9.126109 7.906831 7.934842 7.649466 3.874546 10.399435 9.312375 9.018950 10.513356 9.207040 9.445737 5.188022 5.349779 0.000000 2.688675 4.719348 5.455520 5.746848 5.618140 4.310475 6.276552 6.609664 6.084003 3.842938 7.035553 2.902322 7.773051 7.783040 4.192739 2.123989 3.227361 4.309745 1.095282 3.903112 4.128263 3.832618 6.054623 3.754210 5.927367 6.305674 7.342565 7.642640 6.565881 6.593550 5.886575 3.348292 8.822896 7.849477 7.522651 8.832420 7.509509 7.866448 4.559963 5.060191 1.773454 0.000000 3.249164 4.703560 5.506998 6.560430 6.175968 5.054628 7.390976 7.256464 6.710041 4.217858 7.452860 2.840633 7.897446 8.274902 4.223257 2.131134 3.278197 4.357797 1.095872 3.986479 4.753076 4.909467 6.331296 4.788689 7.149059 7.533777 8.408869 8.305470 7.319907 6.977673 6.753485 2.734529 8.987587 7.787214 7.565242 9.330439 8.200795 8.186323 4.935897 4.799049 1.782237 1.756880 0.000000 5.506425 7.036806 2.649406 8.838619 9.227246 7.779289 9.465829 8.935364 10.211505 6.715667 11.269905 4.440222 11.720197 12.309471 4.141439 3.376907 2.120606 2.690335 4.185588 1.096075 2.127489 3.255507 9.387835 7.641489 9.543996 9.037209 10.508207 9.995964 8.396941 8.735302 10.183571 5.017353 12.725939 11.891055 11.127292 13.282615 12.140387 12.493378 4.764628 4.688594 3.842484 4.949660 4.879095 0.000000 5.153564 6.882602 3.923454 8.676020 8.831866 7.414428 9.301139 9.039789 9.623427 6.437942 10.599839 4.208355 11.110484 11.504646 4.526909 2.801124 2.138870 3.420454 2.989497 1.096544 2.129032 3.210490 9.044841 7.131614 9.203080 9.022897 10.380475 10.129750 8.668700 8.847690 9.543243 4.651347 12.164425 11.162648 10.638418 12.533871 11.305001 11.571577 5.253699 5.176091 2.352595 3.837598 3.617290 1.749502 0.000000 6.298180 8.284482 4.518565 9.377279 9.853083 8.331634 9.648197 9.746398 10.612455 7.628577 11.748829 5.705129 12.477786 12.578284 5.705167 4.390596 3.495776 4.416458 4.631904 2.195426 1.088614 2.090473 10.265756 7.887848 9.518827 9.131092 10.716530 10.778203 9.164044 9.800086 10.328957 6.478049 13.480581 12.685154 12.052321 13.574505 12.199070 12.792863 6.035430 6.539455 3.950650 5.023136 5.569550 2.475058 2.527453 0.000000 5.595712 7.732015 5.075425 8.001322 8.665009 7.154595 7.948634 8.507372 9.314281 6.835363 10.546192 5.562338 11.473100 11.283693 5.638959 4.529891 4.039219 4.766692 4.711896 3.519579 2.106379 1.085272 9.277092 6.558791 7.746642 7.334666 8.978942 9.452174 7.883217 8.811050 8.862408 6.542004 12.399407 11.826733 11.140395 12.217985 10.771200 11.644271 5.568404 6.668097 4.351238 4.570263 5.802002 4.140165 4.107258 2.419854 0.000000 3.777458 5.887678 3.926097 6.403500 7.011346 5.479942 6.581333 6.865120 7.786628 5.024985 9.008883 3.761139 9.824666 9.880944 3.910862 2.918452 2.652428 3.307212 3.373961 2.827905 2.120010 1.085808 7.539888 5.010848 6.479902 6.064994 7.645978 7.865412 6.309536 7.072733 7.473198 4.778859 10.763490 10.183069 9.420443 10.814418 9.488722 10.244989 3.850865 4.978746 3.397084 3.230593 4.451347 3.624317 3.547221 3.074435 1.849364 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5407,-.1307,-.2166;-.7597,1.1437,-1.5478;4.6667,1.9626,-.5102;-2.5219,1.2594,1.0917;-3.1504,.3416,.0715;-1.6745,.1524,.4456;-2.8245,1.0789,2.5676;-2.2937,2.7075,.7037;-4.1269,-.716,.4137;-.6324,.458,-.5502;-5.2026,-1.0816,-.3022;1.6654,.0818,-1.114;-5.6225,-.4642,-1.6106;-6.1087,-2.1873,.1779;2.3214,1.454,-.9452;2.7319,-.9212,-.7401;3.9195,-.3244,-.5068;3.7725,1.1352,-.6309;2.407,-2.3704,-.6788;5.2227,-.964,-.1412;5.3941,-1.2684,1.3293;4.477,-1.1206,2.2833;-3.2722,.8046,-.9009;-1.4338,-.6786,1.0973;-2.9053,.0306,2.859;-2.0328,1.5344,3.1712;-3.7674,1.5749,2.8217;-3.1759,3.2989,.9707;-1.4367,3.1223,1.2454;-2.114,2.8309,-.3642;-3.9399,-1.2471,1.3435;1.3172,-.0892,-2.1356;-6.6387,-.0599,-1.529;-5.6552,-1.2279,-2.3972;-4.9683,.3396,-1.9489;-7.1343,-1.8206,.3084;-5.7741,-2.6127,1.1272;-6.1598,-2.996,-.5617;1.8819,1.9986,-.1055;2.248,2.0867,-1.8311;3.2855,-2.9825,-.4721;1.6655,-2.5513,.1067;1.9523,-2.6986,-1.6203;6.0393,-.3028,-.4532;5.3583,-1.8945,-.7053;6.3781,-1.6512,1.5945;4.6995,-1.373,3.3151;3.4803,-.7435,2.0752; 0.5378637 0.1124690 0.1085432 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= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.40D-07 NBFU= 639 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649271672589 -965.649271672715 -0.000000000126 -965.649271673 2 9.613159008844e+02 -5.793394442176e+03 2.093382649883e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. PT1287.300S 2024-10-10T06:01:51.000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24427 -10.20762 -10.19909 -10.18761 -10.18584 -10.18434 -10.17871 -10.17844 -10.17745 -10.17636 -10.17027 -10.16179 -10.15970 -10.15821 -10.15671 -10.15645 -10.15536 -1.11464 -1.04803 -1.02840 -0.88516 -0.87231 -0.80706 -0.80250 -0.76087 -0.74681 -0.73355 -0.70996 -0.69094 -0.68713 -0.68063 -0.67350 -0.63092 -0.57802 -0.56609 -0.56161 -0.55256 -0.53593 -0.51209 -0.50168 -0.49225 -0.48022 -0.47430 -0.46694 -0.46351 -0.46174 -0.44909 -0.44336 -0.43025 -0.42756 -0.42603 -0.41650 -0.41472 -0.40733 -0.40112 -0.39760 -0.39292 -0.39010 -0.38462 -0.38187 -0.37947 -0.37732 -0.36904 -0.36408 -0.36237 -0.35694 -0.35218 -0.34187 -0.32814 -0.32023 -0.31920 -0.29481 -0.28210 -0.26963 -0.26483 -0.26133 -0.22752 -0.06003 -0.01613 0.00058 0.00351 0.01038 0.01396 0.01825 0.02078 0.02364 0.02896 0.03212 0.03740 0.04214 0.04325 0.04516 0.05024 0.05204 0.05381 0.05710 0.06098 0.06323 0.06563 0.06975 0.07467 0.07567 0.08017 0.08106 0.08484 0.08857 0.09022 0.09151 0.09431 0.09935 0.10147 0.10821 0.11168 0.11244 0.11733 0.11985 0.12487 0.12695 0.13132 0.13191 0.13279 0.13645 0.13756 0.13875 0.14139 0.14573 0.14608 0.14969 0.15419 0.15676 0.16168 0.16372 0.16981 0.17150 0.17612 0.17972 0.18056 0.18607 0.18620 0.18699 0.19442 0.19637 0.19852 0.19881 0.20023 0.20307 0.20620 0.20861 0.21133 0.21526 0.21722 0.21768 0.22040 0.22199 0.22414 0.22830 0.23216 0.23481 0.23742 0.23900 0.24210 0.24421 0.24610 0.24969 0.25206 0.25323 0.25628 0.25967 0.26172 0.26574 0.26910 0.27036 0.27326 0.27659 0.27877 0.28225 0.28421 0.28493 0.28806 0.29438 0.29629 0.30090 0.30431 0.30796 0.30931 0.31109 0.31782 0.31942 0.32186 0.32937 0.33001 0.33488 0.33814 0.34446 0.35307 0.35509 0.35760 0.35954 0.36584 0.36849 0.37238 0.37710 0.38204 0.38972 0.39407 0.39986 0.40321 0.40487 0.41240 0.42481 0.42918 0.43548 0.43632 0.44319 0.45095 0.46124 0.46404 0.46697 0.47432 0.48088 0.48360 0.49378 0.50327 0.50732 0.51166 0.52134 0.52863 0.53066 0.53361 0.54590 0.54880 0.55093 0.55858 0.56479 0.56980 0.57369 0.57914 0.58331 0.59103 0.59601 0.60222 0.60961 0.61206 0.61899 0.62407 0.62923 0.63032 0.63440 0.63725 0.64235 0.64865 0.65522 0.65753 0.66006 0.66632 0.66802 0.67063 0.67410 0.67895 0.68146 0.68752 0.69159 0.69401 0.69713 0.70213 0.70283 0.70689 0.71612 0.71949 0.72211 0.72336 0.73097 0.73507 0.73724 0.73925 0.74393 0.74800 0.75082 0.75144 0.75758 0.76324 0.76657 0.77288 0.77722 0.79351 0.79646 0.80563 0.80859 0.81278 0.82122 0.82982 0.83481 0.84016 0.84643 0.85230 0.86234 0.87863 0.88199 0.89249 0.89587 0.91420 0.92515 0.93738 0.94665 0.94801 0.95372 0.96993 0.98582 0.98823 1.00432 1.01070 1.01960 1.03379 1.04298 1.05342 1.07396 1.09085 1.09383 1.09670 1.10291 1.11171 1.13312 1.14138 1.14863 1.15447 1.16192 1.16832 1.16967 1.18198 1.18715 1.21138 1.22231 1.23987 1.25327 1.26160 1.27941 1.28064 1.30258 1.32243 1.32390 1.33415 1.34083 1.35531 1.36399 1.37530 1.39642 1.40506 1.40893 1.41518 1.42272 1.43368 1.43968 1.44977 1.46017 1.46206 1.46711 1.46799 1.47251 1.47714 1.47755 1.48292 1.49847 1.50219 1.50468 1.51318 1.51918 1.52514 1.52986 1.53279 1.54678 1.55697 1.56643 1.57714 1.58027 1.58586 1.58814 1.59433 1.59845 1.61235 1.62003 1.62147 1.62976 1.63585 1.64326 1.64765 1.65254 1.65654 1.66389 1.67332 1.67828 1.68261 1.69191 1.69584 1.70280 1.70328 1.71666 1.72026 1.72239 1.72873 1.73712 1.74356 1.75021 1.76017 1.76294 1.76780 1.77168 1.78416 1.78649 1.79983 1.81183 1.81713 1.82675 1.83137 1.83309 1.85143 1.85848 1.86034 1.87443 1.88110 1.89089 1.90153 1.90234 1.91090 1.92250 1.92713 1.94236 1.95350 1.96436 1.97381 1.98179 2.00633 2.01092 2.02026 2.02355 2.04335 2.04601 2.05307 2.06449 2.08090 2.08720 2.09444 2.11114 2.11263 2.12069 2.12891 2.14428 2.15051 2.15524 2.17256 2.17820 2.18056 2.18994 2.19691 2.21252 2.22038 2.23538 2.23957 2.25536 2.27918 2.29279 2.30012 2.31164 2.32402 2.34766 2.34984 2.37019 2.38113 2.39376 2.40119 2.42110 2.43229 2.43962 2.44962 2.45864 2.46895 2.47305 2.48399 2.48867 2.50323 2.50981 2.51485 2.52076 2.53067 2.53880 2.54019 2.54922 2.55237 2.55647 2.56078 2.56628 2.57576 2.57886 2.59075 2.59438 2.60761 2.61126 2.61972 2.63370 2.63745 2.64799 2.65723 2.66684 2.67037 2.67424 2.68231 2.69352 2.70834 2.72733 2.73126 2.73565 2.74464 2.75672 2.75982 2.77188 2.77517 2.78202 2.78461 2.79697 2.82393 2.82915 2.84158 2.85596 2.85661 2.87209 2.88258 2.88532 2.89062 2.89555 2.90430 2.92230 2.92657 2.94175 2.94872 2.95367 2.96913 2.98013 2.98152 3.00545 3.01764 3.04904 3.06030 3.07476 3.07860 3.09032 3.11074 3.12446 3.12872 3.14053 3.16597 3.17065 3.17301 3.19477 3.20799 3.22266 3.23320 3.24692 3.26472 3.29744 3.31346 3.34058 3.35556 3.36182 3.37455 3.45129 3.49711 3.53034 3.55225 3.58549 3.62559 3.65803 3.67194 3.68531 3.70005 3.76701 3.76766 3.78591 3.80064 3.80777 3.81574 3.82831 3.83403 3.83968 3.84351 3.85212 3.85530 3.86927 3.88787 3.92792 3.98998 4.04985 4.08071 4.14903 4.19818 4.21116 4.26792 4.28122 4.30328 4.31466 4.40677 4.44954 4.53787 4.57326 4.59724 5.07920 5.09324 5.11749 5.22055 5.29876 5.40438 5.66328 5.73934 5.89635 23.65226 23.69730 23.77739 23.80751 23.83236 23.87023 23.88038 23.89155 23.91269 23.93966 23.95298 23.97514 23.98619 23.99476 23.99770 24.01680 24.20352 24.24813 24.27414 49.93377 50.02262 50.02938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.105010 -0.320424 -0.415080 0.267477 0.540629 -0.095850 -0.584742 -0.584957 -0.180221 -0.452420 0.150070 -0.482868 -0.770459 -0.642937 -0.092639 0.123537 1.118331 -0.215944 -0.582467 -0.887710 0.045217 -0.491869 0.165806 0.184494 0.149230 0.161261 0.159480 0.159898 0.155880 0.158781 0.129695 0.227124 0.161664 0.160746 0.150833 0.158495 0.147988 0.156252 0.235550 0.220498 0.175199 0.195335 0.186707 0.185487 0.189703 0.160495 0.156275 0.157442 -0.00000 -3.8455 -5.3534 1.0299 6.6714 -141.3102 -138.0802 -132.5907 -20.4724 -4.5156 5.7215 -3.9832 -0.7532 4.7363 -20.4724 -4.5156 5.7215 -137.1977 -14.4435 -0.3966 -31.8553 -128.8042 -13.2657 5.3840 -7.4427 0.8952 3.0649 -11450.3997 -1765.9778 -1260.3308 -551.2982 122.2669 -86.2920 31.2615 -12.7377 -5.9756 -2333.9125 -2097.0593 -493.2084 32.7258 -13.5748 5.0220 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction BioallethrinCONF204 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6492717 RMSD=2.817e-09 Dipole=1.5495693,-2.1141985,-0.1345879 Quadrupole=-2.9190271,-0.9179332,3.8369603,14.9696378,-5.0519878,-3.1817068 PG=C01 [X(C19H26O3)] 0 -0.4343940283 -0.136512955 0.2220397517 0 0.7906052041 1.275231269 1.4844053142 0 -4.5888110071 1.9187956957 0.127834641 0 2.672825156 1.1658562211 -1.0711452797 0 3.2616035821 0.3567621481 0.0589914078 0 1.8064893043 0.113103947 -0.3623649172 0 3.0456059275 0.8513053038 -2.5080421743 0 2.4134929272 2.6407993494 -0.832823129 0 4.2627320386 -0.7149748841 -0.1366870477 0 0.7163570782 0.4969747474 0.5514380044 0 5.3072170006 -0.9968336127 0.6588353238 0 -1.6016879274 0.1442584895 1.0431730592 0 5.6598601721 -0.2533310141 1.9206784182 0 6.2448320318 -2.1304254908 0.3273767322 0 -2.2617187059 1.4853985272 0.7154792435 0 -2.6402760831 -0.9039558624 0.7176473791 0 -3.8211439101 -0.3479549939 0.3751040372 0 -3.6936143339 1.1187301801 0.3669495644 0 -2.2994993048 -2.3478773437 0.8087899239 0 -5.0998829829 -1.0367953089 0.0127308993 0 -5.1997008331 -1.480655087 -1.4286573834 0 -4.2405535777 -1.4108565887 -2.3496079735 0 3.333633705 0.9108676632 0.9876309197 0 1.6041463044 -0.7787088372 -0.9427816729 0 3.1495845538 -0.2186195717 -2.6948543352 0 2.278773849 1.237052748 -3.1874358717 0 3.9947045037 1.3339205585 -2.7647007008 0 3.3016012409 3.2163000474 -1.1141397269 0 1.5788967326 2.9910400315 -1.4497988102 0 2.1830664552 2.8616945882 0.209367564 0 4.1241991924 -1.3337407595 -1.0196606622 0 -1.299962048 0.0749589357 2.0910923625 0 6.6750502498 0.1552453504 1.8475095228 0 5.6629640895 -0.9390919652 2.7766593229 0 4.983187114 0.5698119286 2.1511355733 0 7.2720020604 -1.7636975753 0.2095439772 0 5.9588020604 -2.6477912392 -0.591706855 0 6.2689365761 -2.8651262807 1.1417548892 0 -1.7885911333 1.9544316296 -0.1511445035 0 -2.2355344051 2.1996601912 1.5399124419 0 -3.1616342663 -2.988631621 0.6211606675 0 -1.520530883 -2.5918494292 0.0784968748 0 -1.8861391949 -2.5797500048 1.7968711438 0 -5.936266345 -0.3603756275 0.2232069371 0 -5.2530543745 -1.9118394338 0.6555717533 0 -6.1666978428 -1.900012095 -1.700937295 0 -4.4123325847 -1.7622752125 -3.361938266 0 -3.2581708055 -1.0022455219 -2.1329504528 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4344,-.1365,.222;.7906,1.2752,1.4844;-4.5888,1.9188,.1278;2.6728,1.1659,-1.0711;3.2616,.3568,.059;1.8065,.1131,-.3624;3.0456,.8513,-2.508;2.4135,2.6408,-.8328;4.2627,-.715,-.1367;.7164,.497,.5514;5.3072,-.9968,.6588;-1.6017,.1443,1.0432;5.6599,-.2533,1.9207;6.2448,-2.1304,.3274;-2.2617,1.4854,.7155;-2.6403,-.904,.7176;-3.8211,-.348,.3751;-3.6936,1.1187,.3669;-2.2995,-2.3479,.8088;-5.0999,-1.0368,.0127;-5.1997,-1.4807,-1.4287;-4.2406,-1.4109,-2.3496;3.3336,.9109,.9876;1.6041,-.7787,-.9428;3.1496,-.2186,-2.6949;2.2788,1.2371,-3.1874;3.9947,1.3339,-2.7647;3.3016,3.2163,-1.1141;1.5789,2.991,-1.4498;2.1831,2.8617,.2094;4.1242,-1.3337,-1.0197;-1.3,.075,2.0911;6.675,.1552,1.8475;5.663,-.9391,2.7767;4.9832,.5698,2.1511;7.272,-1.7637,.2095;5.9588,-2.6478,-.5917;6.2689,-2.8651,1.1418;-1.7886,1.9544,-.1511;-2.2355,2.1997,1.5399;-3.1616,-2.9886,.6212;-1.5205,-2.5918,.0785;-1.8861,-2.5798,1.7969;-5.9363,-.3604,.2232;-5.2531,-1.9118,.6556;-6.1667,-1.9,-1.7009;-4.4123,-1.7623,-3.3619;-3.2582,-1.0022,-2.133; 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 Bioallethrin CONF204 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 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 662 A 640 A 640 1000 662 82 82 1773.0932888900 48 48 48 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 -0.0480101064 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255485 0.000000 4.635984 5.585032 0.000000 3.608782 3.175776 7.398367 0.000000 3.732332 2.996869 8.004605 1.509471 0.000000 2.329248 2.406890 6.663384 1.536618 1.534362 0.000000 4.532056 4.604821 8.146883 1.517426 2.623145 2.585398 0.000000 4.115417 3.141351 7.104675 1.516413 2.594504 2.641785 2.531445 0.000000 4.746188 4.317931 9.238860 2.634111 1.479584 2.601879 3.091594 3.894292 0.000000 1.354267 1.217220 5.508704 2.628297 2.596236 1.473357 3.861524 3.064708 3.810395 0.000000 5.822116 5.122853 10.330258 3.822314 2.525187 3.811811 4.308087 4.881706 1.342851 4.828974 0.000000 1.454533 2.682695 3.593011 4.877035 4.966425 3.686757 5.891382 5.086625 6.043325 2.395735 7.013043 0.000000 6.327634 5.122156 10.628626 4.459538 3.096728 4.493888 5.260049 5.147491 2.529394 5.184207 1.506453 7.325174 0.000000 6.971287 6.533437 11.567361 5.057724 3.893300 5.020762 5.212041 6.228147 2.479431 6.125151 1.507985 8.200880 2.530669 0.000000 2.492628 3.154695 2.438958 5.257743 5.675552 4.426653 6.241863 5.058636 6.938032 3.142105 7.965769 1.530255 8.199213 9.251282 0.000000 2.387574 4.136148 3.480315 5.976031 6.070867 4.687703 6.768698 6.364733 6.958241 3.641046 7.948253 1.511088 8.412066 8.977844 2.419158 0.000000 3.396794 5.013334 2.405954 6.823115 7.124736 5.694444 7.543408 7.018720 8.108371 4.618865 9.155792 2.369509 9.606622 10.222688 2.430812 1.349415 0.000000 3.495590 4.624005 1.224197 6.527012 7.003605 5.638646 7.331724 6.407254 8.180438 4.457405 9.250717 2.404793 9.580402 10.456161 1.518632 2.307329 1.472242 0.000000 2.951784 4.809586 4.889698 6.372165 6.229216 4.928202 7.057357 7.056492 6.828117 4.153890 7.727221 2.598580 8.305108 8.560645 3.834598 1.486387 2.550132 3.762466 0.000000 4.756165 6.496856 3.001660 8.151163 8.476945 7.011487 8.733167 8.407763 9.369336 6.039148 10.427213 3.833284 10.955645 11.401648 3.861411 2.562073 1.496993 2.597952 3.192929 0.000000 5.219164 7.208648 3.788419 8.313152 8.785378 7.263866 8.636446 8.677680 9.580871 6.544581 10.723201 4.657895 11.430417 11.596689 4.693244 3.389670 2.537121 3.499901 3.764228 1.511481 0.000000 4.766988 6.872211 4.164804 7.487905 8.075159 6.545099 7.630898 7.936806 8.814031 6.052012 10.019085 4.570882 10.844049 10.845614 4.658201 3.496554 2.954610 3.752018 3.823765 2.541459 1.331535 0.000000 3.985118 2.616589 8.032453 2.177211 1.083786 2.188855 3.508025 2.674580 2.184188 2.685462 2.764500 4.994815 2.763560 4.261511 5.631352 6.249326 7.290450 7.057667 6.510268 8.710225 9.185621 8.596271 0.000000 2.434106 3.282035 6.839259 2.222585 2.244996 1.083123 2.680446 3.515703 2.778836 2.155976 4.040481 3.882429 4.992418 4.997640 4.777125 4.559368 5.599656 5.777710 4.557274 6.776697 6.857196 6.044774 3.093911 0.000000 4.621679 5.026190 8.509928 2.186436 2.815542 2.711909 1.091077 3.490740 2.833670 4.119598 4.063032 6.056329 5.254125 4.729634 6.619385 6.755541 7.617902 7.615282 6.819221 8.720903 8.538534 7.493648 3.856205 2.402465 0.000000 4.568642 4.903285 7.656338 2.153841 3.504305 3.076904 1.094718 2.744605 4.129597 4.119228 5.381033 5.843820 6.304429 6.278808 5.992537 6.635559 7.239678 6.951049 7.055645 8.357992 8.149038 7.086255 4.318600 3.091422 1.766332 0.000000 5.540732 5.322086 9.076650 2.154934 3.076607 3.471296 1.095253 2.817856 3.343092 4.737596 4.344618 6.872758 5.219664 5.160011 7.160826 7.820346 8.589212 8.304444 8.120497 9.800303 9.707932 8.690545 3.833534 3.673875 1.769036 1.769889 0.000000 5.194650 4.101864 8.092257 2.145117 3.091083 3.525670 2.757118 1.095023 4.163425 4.105163 4.991636 6.175248 5.177823 6.271208 6.106886 7.459079 8.102793 7.451608 8.125888 9.483860 9.717636 8.934263 3.119853 4.344055 3.784236 3.043378 2.597710 0.000000 4.077986 3.489263 6.455947 2.161331 3.470932 3.084935 2.801710 1.095390 4.760439 3.311991 5.852337 4.943197 6.208085 7.152532 4.658939 6.137608 6.606027 5.882643 6.974756 7.935272 8.120707 7.352030 3.653393 3.803776 3.784064 2.566258 3.211096 1.769497 0.000000 3.980014 2.466077 6.837692 2.180698 2.731399 2.832568 3.488546 1.089978 4.151786 2.803596 4.985035 4.733292 4.971928 6.436857 4.680433 6.140285 6.810276 6.131732 6.898720 8.263065 8.720343 8.128096 2.394833 3.862012 4.342464 3.766549 3.802789 1.768767 1.770476 0.000000 4.874007 4.918326 9.370821 2.890869 2.182971 2.810192 2.855358 4.331096 1.087063 4.175315 2.080958 6.263030 3.488715 2.635583 7.192927 6.997219 8.126846 8.309964 6.755413 9.286426 9.334022 8.470171 3.113275 2.581596 2.235988 3.835860 3.190353 4.624766 5.036597 4.783324 0.000000 2.070576 2.485799 4.250958 5.193538 5.001673 3.958655 6.374850 5.377970 6.044052 2.571804 6.845065 1.092692 6.969644 8.055950 2.192402 2.154314 3.078933 3.129169 2.917792 4.471575 5.478735 5.529425 4.835967 4.285672 6.541402 6.482335 7.293641 6.427746 5.415650 4.841309 6.409582 0.000000 7.298731 6.001075 11.530046 5.055461 3.858889 5.346794 5.712110 5.614538 3.242468 6.107586 2.147371 8.315736 1.096768 2.778522 9.105857 9.443188 10.610904 10.518059 9.374812 11.976495 12.426550 11.799105 3.532056 5.862769 5.762096 6.771132 5.463150 5.433377 6.699609 5.494206 4.116380 7.979135 0.000000 6.659429 5.505727 10.967346 5.308233 3.851167 5.082616 6.163129 6.033494 3.240134 5.610955 2.148271 7.546774 1.096805 2.785109 8.539743 8.554798 9.801286 9.878608 8.322140 11.112503 11.660852 11.161579 3.471131 5.507628 6.064126 7.194358 6.217423 6.162924 7.070254 5.757313 4.115287 7.069699 1.756477 0.000000 5.794005 4.303474 9.876065 4.009506 2.717776 4.076478 5.053850 4.449306 2.721004 4.557431 2.187769 6.690983 1.090212 3.494156 7.442316 7.895826 9.028446 8.875332 7.959417 10.431791 10.986835 10.452614 2.047215 4.775851 5.240929 6.021578 5.072120 4.526992 5.515276 4.106564 3.796751 6.302892 1.768178 1.769228 0.000000 7.876321 7.271098 12.419594 5.601328 4.538977 5.807004 5.664445 6.640123 3.205527 6.942911 2.156461 9.114692 2.794314 1.097020 10.084861 9.962459 11.184347 11.339220 9.608017 12.394784 12.582019 11.798843 4.823843 5.867082 5.274194 6.743612 5.402041 6.505121 7.600816 6.876883 3.406533 8.966574 2.592610 3.139914 3.801805 0.000000 6.916766 6.812533 11.516232 5.056818 4.089698 4.991677 4.939912 6.371542 2.611413 6.219290 2.171193 8.223709 3.483516 1.092792 9.293490 8.871275 10.093132 10.405520 8.381580 11.191746 11.250550 10.423391 4.695729 4.751815 4.267998 5.947473 4.943037 6.459196 7.191405 6.726985 2.296876 8.203684 3.784151 3.788544 4.339122 1.774294 0.000000 7.295605 6.875470 11.908175 5.837616 4.538391 5.571864 6.125581 7.005614 3.206622 6.517924 2.156069 8.426912 2.792699 1.097077 9.585450 9.132367 10.427542 10.757502 8.590489 11.570114 11.834417 11.169328 4.785174 5.518940 5.608380 7.175734 6.169645 7.132874 7.937714 7.096489 3.408336 8.175180 3.128204 2.598023 3.804051 1.757357 1.774347 0.000000 2.518961 3.128672 2.814308 4.623039 5.301054 4.044713 5.490111 4.311995 6.613959 2.982041 7.727647 2.176707 8.040279 9.025017 1.093105 3.106533 3.115958 2.143812 4.437608 4.465305 5.006748 4.708559 5.350049 4.428026 5.964746 5.126125 6.376693 5.331954 3.755134 4.089885 6.821106 2.966277 8.880592 8.512942 7.285235 9.800456 9.022009 9.477525 0.000000 3.230882 3.164675 2.758760 5.654942 5.983972 4.930551 6.789289 5.238123 7.316663 3.548222 8.239355 2.207530 8.276437 9.598776 1.091121 3.236104 3.218894 2.161076 4.606379 4.583822 5.580628 5.673121 5.742964 5.456886 7.265042 6.607073 7.622013 6.223939 4.910656 4.661831 7.712493 2.386095 9.147282 8.588806 7.425627 10.386113 9.756472 9.906393 1.766230 0.000000 3.966323 5.877577 5.134496 7.359659 7.263999 5.938884 7.941464 8.055222 7.801606 5.214703 8.700007 3.525128 9.326810 9.450102 4.564613 2.151046 2.732887 4.149463 1.090435 2.817208 3.260286 3.532550 7.584781 5.481089 7.648556 7.871458 9.020072 9.126109 7.906831 7.934842 7.649466 3.874546 10.399435 9.312375 9.018950 10.513356 9.207040 9.445737 5.188022 5.349779 0.000000 2.688675 4.719348 5.455520 5.746848 5.618140 4.310475 6.276552 6.609664 6.084003 3.842938 7.035553 2.902322 7.773051 7.783040 4.192739 2.123989 3.227361 4.309745 1.095282 3.903112 4.128263 3.832618 6.054623 3.754210 5.927367 6.305674 7.342565 7.642640 6.565881 6.593550 5.886575 3.348292 8.822896 7.849477 7.522651 8.832420 7.509509 7.866448 4.559963 5.060191 1.773454 0.000000 3.249164 4.703560 5.506998 6.560430 6.175968 5.054628 7.390976 7.256464 6.710041 4.217858 7.452860 2.840633 7.897446 8.274902 4.223257 2.131134 3.278197 4.357797 1.095872 3.986479 4.753076 4.909467 6.331296 4.788689 7.149059 7.533777 8.408869 8.305470 7.319907 6.977673 6.753485 2.734529 8.987587 7.787214 7.565242 9.330439 8.200795 8.186323 4.935897 4.799049 1.782237 1.756880 0.000000 5.506425 7.036806 2.649406 8.838619 9.227246 7.779289 9.465829 8.935364 10.211505 6.715667 11.269905 4.440222 11.720197 12.309471 4.141439 3.376907 2.120606 2.690335 4.185588 1.096075 2.127489 3.255507 9.387835 7.641489 9.543996 9.037209 10.508207 9.995964 8.396941 8.735302 10.183571 5.017353 12.725939 11.891055 11.127292 13.282615 12.140387 12.493378 4.764628 4.688594 3.842484 4.949660 4.879095 0.000000 5.153564 6.882602 3.923454 8.676020 8.831866 7.414428 9.301139 9.039789 9.623427 6.437942 10.599839 4.208355 11.110484 11.504646 4.526909 2.801124 2.138870 3.420454 2.989497 1.096544 2.129032 3.210490 9.044841 7.131614 9.203080 9.022897 10.380475 10.129750 8.668700 8.847690 9.543243 4.651347 12.164425 11.162648 10.638418 12.533871 11.305001 11.571577 5.253699 5.176091 2.352595 3.837598 3.617290 1.749502 0.000000 6.298180 8.284482 4.518565 9.377279 9.853083 8.331634 9.648197 9.746398 10.612455 7.628577 11.748829 5.705129 12.477786 12.578284 5.705167 4.390596 3.495776 4.416458 4.631904 2.195426 1.088614 2.090473 10.265756 7.887848 9.518827 9.131092 10.716530 10.778203 9.164044 9.800086 10.328957 6.478049 13.480581 12.685154 12.052321 13.574505 12.199070 12.792863 6.035430 6.539455 3.950650 5.023136 5.569550 2.475058 2.527453 0.000000 5.595712 7.732015 5.075425 8.001322 8.665009 7.154595 7.948634 8.507372 9.314281 6.835363 10.546192 5.562338 11.473100 11.283693 5.638959 4.529891 4.039219 4.766692 4.711896 3.519579 2.106379 1.085272 9.277092 6.558791 7.746642 7.334666 8.978942 9.452174 7.883217 8.811050 8.862408 6.542004 12.399407 11.826733 11.140395 12.217985 10.771200 11.644271 5.568404 6.668097 4.351238 4.570263 5.802002 4.140165 4.107258 2.419854 0.000000 3.777458 5.887678 3.926097 6.403500 7.011346 5.479942 6.581333 6.865120 7.786628 5.024985 9.008883 3.761139 9.824666 9.880944 3.910862 2.918452 2.652428 3.307212 3.373961 2.827905 2.120010 1.085808 7.539888 5.010848 6.479902 6.064994 7.645978 7.865412 6.309536 7.072733 7.473198 4.778859 10.763490 10.183069 9.420443 10.814418 9.488722 10.244989 3.850865 4.978746 3.397084 3.230593 4.451347 3.624317 3.547221 3.074435 1.849364 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5407,-.1307,-.2166;-.7597,1.1437,-1.5478;4.6667,1.9626,-.5102;-2.5219,1.2594,1.0917;-3.1504,.3416,.0715;-1.6745,.1524,.4456;-2.8245,1.0789,2.5676;-2.2937,2.7075,.7037;-4.1269,-.716,.4137;-.6324,.458,-.5502;-5.2026,-1.0816,-.3022;1.6654,.0818,-1.114;-5.6225,-.4642,-1.6106;-6.1087,-2.1873,.1779;2.3214,1.454,-.9452;2.7319,-.9212,-.7401;3.9195,-.3244,-.5068;3.7725,1.1352,-.6309;2.407,-2.3704,-.6788;5.2227,-.964,-.1412;5.3941,-1.2684,1.3293;4.477,-1.1206,2.2833;-3.2722,.8046,-.9009;-1.4338,-.6786,1.0973;-2.9053,.0306,2.859;-2.0328,1.5344,3.1712;-3.7674,1.5749,2.8217;-3.1759,3.2989,.9707;-1.4367,3.1223,1.2454;-2.114,2.8309,-.3642;-3.9399,-1.2471,1.3435;1.3172,-.0892,-2.1356;-6.6387,-.0599,-1.529;-5.6552,-1.2279,-2.3972;-4.9683,.3396,-1.9489;-7.1343,-1.8206,.3084;-5.7741,-2.6127,1.1272;-6.1598,-2.996,-.5617;1.8819,1.9986,-.1055;2.248,2.0867,-1.8311;3.2855,-2.9825,-.4721;1.6655,-2.5513,.1067;1.9523,-2.6986,-1.6203;6.0393,-.3028,-.4532;5.3583,-1.8945,-.7053;6.3781,-1.6512,1.5945;4.6995,-1.373,3.3151;3.4803,-.7435,2.0752; 0.5378637 0.1124690 0.1085432 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= 640 RedAO= T EigKep= 1.73D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.40D-07 NBFU= 639 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= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.649271672587 -965.649271672768 -0.000000000181 -965.649271673 2 9.613159008844e+02 -5.793394442176e+03 2.093382649883e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0185 308.54 0.0007 0.000 80 83 0.27394 81 83 0.63328 -965.501596242 2 Singlet-A 4.1727 297.13 0.0183 0.000 82 83 0.70671 3 Singlet-A 4.7659 260.15 0.0051 0.000 79 83 0.19828 80 83 0.61165 81 83 -0.29157 4 Singlet-A 5.0466 245.68 0.2051 0.000 82 84 0.69514 5 Singlet-A 5.3115 233.43 0.3314 0.000 77 83 -0.13790 79 83 0.64747 80 83 -0.19544 6 Singlet-A 5.5005 225.41 0.0248 0.000 78 83 0.68582 7 Singlet-A 5.5834 222.06 0.0223 0.000 82 85 -0.34669 82 86 0.45280 82 87 0.38067 82 89 0.10106 8 Singlet-A 5.7449 215.82 0.0424 0.000 77 83 0.41996 77 84 0.39301 78 84 -0.17240 79 84 -0.27405 81 84 -0.14994 9 Singlet-A 5.7845 214.34 0.0384 0.000 77 83 0.53682 77 84 -0.29273 78 84 0.15125 79 84 0.23101 81 84 0.13019 10 Singlet-A 5.8760 211.00 0.0340 0.000 82 85 0.57002 82 86 0.12621 82 87 0.29636 82 88 -0.20843 82 89 0.10465 PT32700.700S 2024-10-10T08:20:42.000 -19.17473 -19.11867 -19.11831 -10.31046 -10.26400 -10.24427 -10.20762 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0.11985 0.12487 0.12695 0.13132 0.13191 0.13279 0.13645 0.13756 0.13875 0.14139 0.14573 0.14608 0.14969 0.15419 0.15676 0.16168 0.16372 0.16981 0.17150 0.17612 0.17972 0.18056 0.18607 0.18620 0.18699 0.19442 0.19637 0.19852 0.19881 0.20023 0.20307 0.20620 0.20861 0.21133 0.21526 0.21722 0.21768 0.22040 0.22199 0.22414 0.22830 0.23216 0.23481 0.23742 0.23900 0.24210 0.24421 0.24610 0.24969 0.25206 0.25323 0.25628 0.25967 0.26172 0.26574 0.26910 0.27036 0.27326 0.27659 0.27877 0.28225 0.28421 0.28493 0.28806 0.29438 0.29629 0.30090 0.30431 0.30796 0.30931 0.31109 0.31782 0.31942 0.32186 0.32937 0.33001 0.33488 0.33814 0.34446 0.35307 0.35509 0.35760 0.35954 0.36584 0.36849 0.37238 0.37710 0.38204 0.38972 0.39407 0.39986 0.40321 0.40487 0.41240 0.42481 0.42918 0.43548 0.43632 0.44319 0.45095 0.46124 0.46404 0.46697 0.47432 0.48088 0.48360 0.49378 0.50327 0.50732 0.51166 0.52134 0.52863 0.53066 0.53361 0.54590 0.54880 0.55093 0.55858 0.56479 0.56980 0.57369 0.57914 0.58331 0.59103 0.59601 0.60222 0.60961 0.61206 0.61899 0.62407 0.62923 0.63032 0.63440 0.63725 0.64235 0.64865 0.65522 0.65753 0.66006 0.66632 0.66802 0.67063 0.67410 0.67895 0.68146 0.68752 0.69159 0.69401 0.69713 0.70213 0.70283 0.70689 0.71612 0.71949 0.72211 0.72336 0.73097 0.73507 0.73724 0.73925 0.74393 0.74800 0.75082 0.75144 0.75758 0.76324 0.76657 0.77288 0.77722 0.79351 0.79646 0.80563 0.80859 0.81278 0.82122 0.82982 0.83481 0.84016 0.84643 0.85230 0.86234 0.87863 0.88199 0.89249 0.89587 0.91420 0.92515 0.93738 0.94665 0.94801 0.95372 0.96993 0.98582 0.98823 1.00432 1.01070 1.01960 1.03379 1.04298 1.05342 1.07396 1.09085 1.09383 1.09670 1.10291 1.11171 1.13312 1.14138 1.14863 1.15447 1.16192 1.16832 1.16967 1.18198 1.18715 1.21138 1.22231 1.23987 1.25327 1.26160 1.27941 1.28064 1.30258 1.32243 1.32390 1.33415 1.34083 1.35531 1.36399 1.37530 1.39642 1.40506 1.40893 1.41518 1.42272 1.43368 1.43968 1.44977 1.46017 1.46206 1.46711 1.46799 1.47251 1.47714 1.47755 1.48292 1.49847 1.50219 1.50468 1.51318 1.51918 1.52514 1.52986 1.53279 1.54678 1.55697 1.56643 1.57714 1.58027 1.58586 1.58814 1.59433 1.59845 1.61235 1.62003 1.62147 1.62976 1.63585 1.64326 1.64765 1.65254 1.65654 1.66389 1.67332 1.67828 1.68261 1.69191 1.69584 1.70280 1.70328 1.71666 1.72026 1.72239 1.72873 1.73712 1.74356 1.75021 1.76017 1.76294 1.76780 1.77168 1.78416 1.78649 1.79983 1.81183 1.81713 1.82675 1.83137 1.83309 1.85143 1.85848 1.86034 1.87443 1.88110 1.89089 1.90153 1.90234 1.91090 1.92250 1.92713 1.94236 1.95350 1.96436 1.97381 1.98179 2.00633 2.01092 2.02026 2.02355 2.04335 2.04601 2.05307 2.06449 2.08090 2.08720 2.09444 2.11114 2.11263 2.12069 2.12891 2.14428 2.15051 2.15524 2.17256 2.17820 2.18056 2.18994 2.19691 2.21252 2.22038 2.23538 2.23957 2.25536 2.27918 2.29279 2.30012 2.31164 2.32402 2.34766 2.34984 2.37019 2.38113 2.39376 2.40119 2.42110 2.43229 2.43962 2.44962 2.45864 2.46895 2.47305 2.48399 2.48867 2.50323 2.50981 2.51485 2.52076 2.53067 2.53880 2.54019 2.54922 2.55237 2.55647 2.56078 2.56628 2.57576 2.57886 2.59075 2.59438 2.60761 2.61126 2.61972 2.63370 2.63745 2.64799 2.65723 2.66684 2.67037 2.67424 2.68231 2.69352 2.70834 2.72733 2.73126 2.73565 2.74464 2.75672 2.75982 2.77188 2.77517 2.78202 2.78461 2.79697 2.82393 2.82915 2.84158 2.85596 2.85661 2.87209 2.88258 2.88532 2.89062 2.89555 2.90430 2.92230 2.92657 2.94175 2.94872 2.95367 2.96913 2.98013 2.98152 3.00545 3.01764 3.04904 3.06030 3.07476 3.07860 3.09032 3.11074 3.12446 3.12872 3.14053 3.16597 3.17065 3.17301 3.19477 3.20799 3.22266 3.23320 3.24692 3.26472 3.29744 3.31346 3.34058 3.35556 3.36182 3.37455 3.45129 3.49711 3.53034 3.55225 3.58549 3.62559 3.65803 3.67194 3.68531 3.70005 3.76701 3.76766 3.78591 3.80064 3.80777 3.81574 3.82831 3.83403 3.83968 3.84351 3.85212 3.85530 3.86927 3.88787 3.92792 3.98998 4.04985 4.08071 4.14903 4.19818 4.21116 4.26792 4.28122 4.30328 4.31466 4.40677 4.44954 4.53787 4.57326 4.59724 5.07920 5.09324 5.11749 5.22055 5.29876 5.40438 5.66328 5.73934 5.89635 23.65226 23.69730 23.77739 23.80751 23.83236 23.87023 23.88038 23.89155 23.91269 23.93966 23.95298 23.97514 23.98619 23.99476 23.99770 24.01680 24.20352 24.24813 24.27414 49.93377 50.02262 50.02938 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.105010 -0.320424 -0.415080 0.267477 0.540629 -0.095850 -0.584742 -0.584957 -0.180221 -0.452420 0.150070 -0.482868 -0.770459 -0.642937 -0.092639 0.123537 1.118331 -0.215944 -0.582467 -0.887710 0.045217 -0.491869 0.165806 0.184494 0.149230 0.161261 0.159480 0.159898 0.155880 0.158781 0.129695 0.227124 0.161664 0.160746 0.150833 0.158495 0.147988 0.156252 0.235550 0.220498 0.175199 0.195335 0.186707 0.185487 0.189703 0.160495 0.156275 0.157442 -0.00000 -3.8455 -5.3534 1.0299 6.6714 -141.3102 -138.0802 -132.5907 -20.4724 -4.5156 5.7215 -3.9832 -0.7532 4.7363 -20.4724 -4.5156 5.7215 -137.1977 -14.4435 -0.3966 -31.8553 -128.8042 -13.2657 5.3840 -7.4427 0.8952 3.0649 -11450.3997 -1765.9778 -1260.3308 -551.2982 122.2669 -86.2920 31.2615 -12.7377 -5.9756 -2333.9125 -2097.0593 -493.2084 32.7258 -13.5748 5.0220 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-10T00:00:00.000 0 Electronic spectrum Bioallethrin CONF204 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6492717 RMSD=2.828e-09 PG=C01 [X(C19H26O3)] 0 -0.4343940283 -0.136512955 0.2220397517 0 0.7906052041 1.275231269 1.4844053142 0 -4.5888110071 1.9187956957 0.127834641 0 2.672825156 1.1658562211 -1.0711452797 0 3.2616035821 0.3567621481 0.0589914078 0 1.8064893043 0.113103947 -0.3623649172 0 3.0456059275 0.8513053038 -2.5080421743 0 2.4134929272 2.6407993494 -0.832823129 0 4.2627320386 -0.7149748841 -0.1366870477 0 0.7163570782 0.4969747474 0.5514380044 0 5.3072170006 -0.9968336127 0.6588353238 0 -1.6016879274 0.1442584895 1.0431730592 0 5.6598601721 -0.2533310141 1.9206784182 0 6.2448320318 -2.1304254908 0.3273767322 0 -2.2617187059 1.4853985272 0.7154792435 0 -2.6402760831 -0.9039558624 0.7176473791 0 -3.8211439101 -0.3479549939 0.3751040372 0 -3.6936143339 1.1187301801 0.3669495644 0 -2.2994993048 -2.3478773437 0.8087899239 0 -5.0998829829 -1.0367953089 0.0127308993 0 -5.1997008331 -1.480655087 -1.4286573834 0 -4.2405535777 -1.4108565887 -2.3496079735 0 3.333633705 0.9108676632 0.9876309197 0 1.6041463044 -0.7787088372 -0.9427816729 0 3.1495845538 -0.2186195717 -2.6948543352 0 2.278773849 1.237052748 -3.1874358717 0 3.9947045037 1.3339205585 -2.7647007008 0 3.3016012409 3.2163000474 -1.1141397269 0 1.5788967326 2.9910400315 -1.4497988102 0 2.1830664552 2.8616945882 0.209367564 0 4.1241991924 -1.3337407595 -1.0196606622 0 -1.299962048 0.0749589357 2.0910923625 0 6.6750502498 0.1552453504 1.8475095228 0 5.6629640895 -0.9390919652 2.7766593229 0 4.983187114 0.5698119286 2.1511355733 0 7.2720020604 -1.7636975753 0.2095439772 0 5.9588020604 -2.6477912392 -0.591706855 0 6.2689365761 -2.8651262807 1.1417548892 0 -1.7885911333 1.9544316296 -0.1511445035 0 -2.2355344051 2.1996601912 1.5399124419 0 -3.1616342663 -2.988631621 0.6211606675 0 -1.520530883 -2.5918494292 0.0784968748 0 -1.8861391949 -2.5797500048 1.7968711438 0 -5.936266345 -0.3603756275 0.2232069371 0 -5.2530543745 -1.9118394338 0.6555717533 0 -6.1666978428 -1.900012095 -1.700937295 0 -4.4123325847 -1.7622752125 -3.361938266 0 -3.2581708055 -1.0022455219 -2.1329504528 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4344,-.1365,.222;.7906,1.2752,1.4844;-4.5888,1.9188,.1278;2.6728,1.1659,-1.0711;3.2616,.3568,.059;1.8065,.1131,-.3624;3.0456,.8513,-2.508;2.4135,2.6408,-.8328;4.2627,-.715,-.1367;.7164,.497,.5514;5.3072,-.9968,.6588;-1.6017,.1443,1.0432;5.6599,-.2533,1.9207;6.2448,-2.1304,.3274;-2.2617,1.4854,.7155;-2.6403,-.904,.7176;-3.8211,-.348,.3751;-3.6936,1.1187,.3669;-2.2995,-2.3479,.8088;-5.0999,-1.0368,.0127;-5.1997,-1.4807,-1.4287;-4.2406,-1.4109,-2.3496;3.3336,.9109,.9876;1.6041,-.7787,-.9428;3.1496,-.2186,-2.6949;2.2788,1.2371,-3.1874;3.9947,1.3339,-2.7647;3.3016,3.2163,-1.1141;1.5789,2.991,-1.4498;2.1831,2.8617,.2094;4.1242,-1.3337,-1.0197;-1.3,.075,2.0911;6.675,.1552,1.8475;5.663,-.9391,2.7767;4.9832,.5698,2.1511;7.272,-1.7637,.2095;5.9588,-2.6478,-.5917;6.2689,-2.8651,1.1418;-1.7886,1.9544,-.1511;-2.2355,2.1997,1.5399;-3.1616,-2.9886,.6212;-1.5205,-2.5918,.0785;-1.8861,-2.5798,1.7969;-5.9363,-.3604,.2232;-5.2531,-1.9118,.6556;-6.1667,-1.9,-1.7009;-4.4123,-1.7623,-3.3619;-3.2582,-1.0022,-2.133; 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 Bioallethrin CONF204 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 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 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 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 1224 A 1092 A 1092 1562 1224 82 82 1773.0932888900 48 48 48 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 -0.0480101064 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.255485 0.000000 4.635984 5.585032 0.000000 3.608782 3.175776 7.398367 0.000000 3.732332 2.996869 8.004605 1.509471 0.000000 2.329248 2.406890 6.663384 1.536618 1.534362 0.000000 4.532056 4.604821 8.146883 1.517426 2.623145 2.585398 0.000000 4.115417 3.141351 7.104675 1.516413 2.594504 2.641785 2.531445 0.000000 4.746188 4.317931 9.238860 2.634111 1.479584 2.601879 3.091594 3.894292 0.000000 1.354267 1.217220 5.508704 2.628297 2.596236 1.473357 3.861524 3.064708 3.810395 0.000000 5.822116 5.122853 10.330258 3.822314 2.525187 3.811811 4.308087 4.881706 1.342851 4.828974 0.000000 1.454533 2.682695 3.593011 4.877035 4.966425 3.686757 5.891382 5.086625 6.043325 2.395735 7.013043 0.000000 6.327634 5.122156 10.628626 4.459538 3.096728 4.493888 5.260049 5.147491 2.529394 5.184207 1.506453 7.325174 0.000000 6.971287 6.533437 11.567361 5.057724 3.893300 5.020762 5.212041 6.228147 2.479431 6.125151 1.507985 8.200880 2.530669 0.000000 2.492628 3.154695 2.438958 5.257743 5.675552 4.426653 6.241863 5.058636 6.938032 3.142105 7.965769 1.530255 8.199213 9.251282 0.000000 2.387574 4.136148 3.480315 5.976031 6.070867 4.687703 6.768698 6.364733 6.958241 3.641046 7.948253 1.511088 8.412066 8.977844 2.419158 0.000000 3.396794 5.013334 2.405954 6.823115 7.124736 5.694444 7.543408 7.018720 8.108371 4.618865 9.155792 2.369509 9.606622 10.222688 2.430812 1.349415 0.000000 3.495590 4.624005 1.224197 6.527012 7.003605 5.638646 7.331724 6.407254 8.180438 4.457405 9.250717 2.404793 9.580402 10.456161 1.518632 2.307329 1.472242 0.000000 2.951784 4.809586 4.889698 6.372165 6.229216 4.928202 7.057357 7.056492 6.828117 4.153890 7.727221 2.598580 8.305108 8.560645 3.834598 1.486387 2.550132 3.762466 0.000000 4.756165 6.496856 3.001660 8.151163 8.476945 7.011487 8.733167 8.407763 9.369336 6.039148 10.427213 3.833284 10.955645 11.401648 3.861411 2.562073 1.496993 2.597952 3.192929 0.000000 5.219164 7.208648 3.788419 8.313152 8.785378 7.263866 8.636446 8.677680 9.580871 6.544581 10.723201 4.657895 11.430417 11.596689 4.693244 3.389670 2.537121 3.499901 3.764228 1.511481 0.000000 4.766988 6.872211 4.164804 7.487905 8.075159 6.545099 7.630898 7.936806 8.814031 6.052012 10.019085 4.570882 10.844049 10.845614 4.658201 3.496554 2.954610 3.752018 3.823765 2.541459 1.331535 0.000000 3.985118 2.616589 8.032453 2.177211 1.083786 2.188855 3.508025 2.674580 2.184188 2.685462 2.764500 4.994815 2.763560 4.261511 5.631352 6.249326 7.290450 7.057667 6.510268 8.710225 9.185621 8.596271 0.000000 2.434106 3.282035 6.839259 2.222585 2.244996 1.083123 2.680446 3.515703 2.778836 2.155976 4.040481 3.882429 4.992418 4.997640 4.777125 4.559368 5.599656 5.777710 4.557274 6.776697 6.857196 6.044774 3.093911 0.000000 4.621679 5.026190 8.509928 2.186436 2.815542 2.711909 1.091077 3.490740 2.833670 4.119598 4.063032 6.056329 5.254125 4.729634 6.619385 6.755541 7.617902 7.615282 6.819221 8.720903 8.538534 7.493648 3.856205 2.402465 0.000000 4.568642 4.903285 7.656338 2.153841 3.504305 3.076904 1.094718 2.744605 4.129597 4.119228 5.381033 5.843820 6.304429 6.278808 5.992537 6.635559 7.239678 6.951049 7.055645 8.357992 8.149038 7.086255 4.318600 3.091422 1.766332 0.000000 5.540732 5.322086 9.076650 2.154934 3.076607 3.471296 1.095253 2.817856 3.343092 4.737596 4.344618 6.872758 5.219664 5.160011 7.160826 7.820346 8.589212 8.304444 8.120497 9.800303 9.707932 8.690545 3.833534 3.673875 1.769036 1.769889 0.000000 5.194650 4.101864 8.092257 2.145117 3.091083 3.525670 2.757118 1.095023 4.163425 4.105163 4.991636 6.175248 5.177823 6.271208 6.106886 7.459079 8.102793 7.451608 8.125888 9.483860 9.717636 8.934263 3.119853 4.344055 3.784236 3.043378 2.597710 0.000000 4.077986 3.489263 6.455947 2.161331 3.470932 3.084935 2.801710 1.095390 4.760439 3.311991 5.852337 4.943197 6.208085 7.152532 4.658939 6.137608 6.606027 5.882643 6.974756 7.935272 8.120707 7.352030 3.653393 3.803776 3.784064 2.566258 3.211096 1.769497 0.000000 3.980014 2.466077 6.837692 2.180698 2.731399 2.832568 3.488546 1.089978 4.151786 2.803596 4.985035 4.733292 4.971928 6.436857 4.680433 6.140285 6.810276 6.131732 6.898720 8.263065 8.720343 8.128096 2.394833 3.862012 4.342464 3.766549 3.802789 1.768767 1.770476 0.000000 4.874007 4.918326 9.370821 2.890869 2.182971 2.810192 2.855358 4.331096 1.087063 4.175315 2.080958 6.263030 3.488715 2.635583 7.192927 6.997219 8.126846 8.309964 6.755413 9.286426 9.334022 8.470171 3.113275 2.581596 2.235988 3.835860 3.190353 4.624766 5.036597 4.783324 0.000000 2.070576 2.485799 4.250958 5.193538 5.001673 3.958655 6.374850 5.377970 6.044052 2.571804 6.845065 1.092692 6.969644 8.055950 2.192402 2.154314 3.078933 3.129169 2.917792 4.471575 5.478735 5.529425 4.835967 4.285672 6.541402 6.482335 7.293641 6.427746 5.415650 4.841309 6.409582 0.000000 7.298731 6.001075 11.530046 5.055461 3.858889 5.346794 5.712110 5.614538 3.242468 6.107586 2.147371 8.315736 1.096768 2.778522 9.105857 9.443188 10.610904 10.518059 9.374812 11.976495 12.426550 11.799105 3.532056 5.862769 5.762096 6.771132 5.463150 5.433377 6.699609 5.494206 4.116380 7.979135 0.000000 6.659429 5.505727 10.967346 5.308233 3.851167 5.082616 6.163129 6.033494 3.240134 5.610955 2.148271 7.546774 1.096805 2.785109 8.539743 8.554798 9.801286 9.878608 8.322140 11.112503 11.660852 11.161579 3.471131 5.507628 6.064126 7.194358 6.217423 6.162924 7.070254 5.757313 4.115287 7.069699 1.756477 0.000000 5.794005 4.303474 9.876065 4.009506 2.717776 4.076478 5.053850 4.449306 2.721004 4.557431 2.187769 6.690983 1.090212 3.494156 7.442316 7.895826 9.028446 8.875332 7.959417 10.431791 10.986835 10.452614 2.047215 4.775851 5.240929 6.021578 5.072120 4.526992 5.515276 4.106564 3.796751 6.302892 1.768178 1.769228 0.000000 7.876321 7.271098 12.419594 5.601328 4.538977 5.807004 5.664445 6.640123 3.205527 6.942911 2.156461 9.114692 2.794314 1.097020 10.084861 9.962459 11.184347 11.339220 9.608017 12.394784 12.582019 11.798843 4.823843 5.867082 5.274194 6.743612 5.402041 6.505121 7.600816 6.876883 3.406533 8.966574 2.592610 3.139914 3.801805 0.000000 6.916766 6.812533 11.516232 5.056818 4.089698 4.991677 4.939912 6.371542 2.611413 6.219290 2.171193 8.223709 3.483516 1.092792 9.293490 8.871275 10.093132 10.405520 8.381580 11.191746 11.250550 10.423391 4.695729 4.751815 4.267998 5.947473 4.943037 6.459196 7.191405 6.726985 2.296876 8.203684 3.784151 3.788544 4.339122 1.774294 0.000000 7.295605 6.875470 11.908175 5.837616 4.538391 5.571864 6.125581 7.005614 3.206622 6.517924 2.156069 8.426912 2.792699 1.097077 9.585450 9.132367 10.427542 10.757502 8.590489 11.570114 11.834417 11.169328 4.785174 5.518940 5.608380 7.175734 6.169645 7.132874 7.937714 7.096489 3.408336 8.175180 3.128204 2.598023 3.804051 1.757357 1.774347 0.000000 2.518961 3.128672 2.814308 4.623039 5.301054 4.044713 5.490111 4.311995 6.613959 2.982041 7.727647 2.176707 8.040279 9.025017 1.093105 3.106533 3.115958 2.143812 4.437608 4.465305 5.006748 4.708559 5.350049 4.428026 5.964746 5.126125 6.376693 5.331954 3.755134 4.089885 6.821106 2.966277 8.880592 8.512942 7.285235 9.800456 9.022009 9.477525 0.000000 3.230882 3.164675 2.758760 5.654942 5.983972 4.930551 6.789289 5.238123 7.316663 3.548222 8.239355 2.207530 8.276437 9.598776 1.091121 3.236104 3.218894 2.161076 4.606379 4.583822 5.580628 5.673121 5.742964 5.456886 7.265042 6.607073 7.622013 6.223939 4.910656 4.661831 7.712493 2.386095 9.147282 8.588806 7.425627 10.386113 9.756472 9.906393 1.766230 0.000000 3.966323 5.877577 5.134496 7.359659 7.263999 5.938884 7.941464 8.055222 7.801606 5.214703 8.700007 3.525128 9.326810 9.450102 4.564613 2.151046 2.732887 4.149463 1.090435 2.817208 3.260286 3.532550 7.584781 5.481089 7.648556 7.871458 9.020072 9.126109 7.906831 7.934842 7.649466 3.874546 10.399435 9.312375 9.018950 10.513356 9.207040 9.445737 5.188022 5.349779 0.000000 2.688675 4.719348 5.455520 5.746848 5.618140 4.310475 6.276552 6.609664 6.084003 3.842938 7.035553 2.902322 7.773051 7.783040 4.192739 2.123989 3.227361 4.309745 1.095282 3.903112 4.128263 3.832618 6.054623 3.754210 5.927367 6.305674 7.342565 7.642640 6.565881 6.593550 5.886575 3.348292 8.822896 7.849477 7.522651 8.832420 7.509509 7.866448 4.559963 5.060191 1.773454 0.000000 3.249164 4.703560 5.506998 6.560430 6.175968 5.054628 7.390976 7.256464 6.710041 4.217858 7.452860 2.840633 7.897446 8.274902 4.223257 2.131134 3.278197 4.357797 1.095872 3.986479 4.753076 4.909467 6.331296 4.788689 7.149059 7.533777 8.408869 8.305470 7.319907 6.977673 6.753485 2.734529 8.987587 7.787214 7.565242 9.330439 8.200795 8.186323 4.935897 4.799049 1.782237 1.756880 0.000000 5.506425 7.036806 2.649406 8.838619 9.227246 7.779289 9.465829 8.935364 10.211505 6.715667 11.269905 4.440222 11.720197 12.309471 4.141439 3.376907 2.120606 2.690335 4.185588 1.096075 2.127489 3.255507 9.387835 7.641489 9.543996 9.037209 10.508207 9.995964 8.396941 8.735302 10.183571 5.017353 12.725939 11.891055 11.127292 13.282615 12.140387 12.493378 4.764628 4.688594 3.842484 4.949660 4.879095 0.000000 5.153564 6.882602 3.923454 8.676020 8.831866 7.414428 9.301139 9.039789 9.623427 6.437942 10.599839 4.208355 11.110484 11.504646 4.526909 2.801124 2.138870 3.420454 2.989497 1.096544 2.129032 3.210490 9.044841 7.131614 9.203080 9.022897 10.380475 10.129750 8.668700 8.847690 9.543243 4.651347 12.164425 11.162648 10.638418 12.533871 11.305001 11.571577 5.253699 5.176091 2.352595 3.837598 3.617290 1.749502 0.000000 6.298180 8.284482 4.518565 9.377279 9.853083 8.331634 9.648197 9.746398 10.612455 7.628577 11.748829 5.705129 12.477786 12.578284 5.705167 4.390596 3.495776 4.416458 4.631904 2.195426 1.088614 2.090473 10.265756 7.887848 9.518827 9.131092 10.716530 10.778203 9.164044 9.800086 10.328957 6.478049 13.480581 12.685154 12.052321 13.574505 12.199070 12.792863 6.035430 6.539455 3.950650 5.023136 5.569550 2.475058 2.527453 0.000000 5.595712 7.732015 5.075425 8.001322 8.665009 7.154595 7.948634 8.507372 9.314281 6.835363 10.546192 5.562338 11.473100 11.283693 5.638959 4.529891 4.039219 4.766692 4.711896 3.519579 2.106379 1.085272 9.277092 6.558791 7.746642 7.334666 8.978942 9.452174 7.883217 8.811050 8.862408 6.542004 12.399407 11.826733 11.140395 12.217985 10.771200 11.644271 5.568404 6.668097 4.351238 4.570263 5.802002 4.140165 4.107258 2.419854 0.000000 3.777458 5.887678 3.926097 6.403500 7.011346 5.479942 6.581333 6.865120 7.786628 5.024985 9.008883 3.761139 9.824666 9.880944 3.910862 2.918452 2.652428 3.307212 3.373961 2.827905 2.120010 1.085808 7.539888 5.010848 6.479902 6.064994 7.645978 7.865412 6.309536 7.072733 7.473198 4.778859 10.763490 10.183069 9.420443 10.814418 9.488722 10.244989 3.850865 4.978746 3.397084 3.230593 4.451347 3.624317 3.547221 3.074435 1.849364 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;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/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5407,-.1307,-.2166;-.7597,1.1437,-1.5478;4.6667,1.9626,-.5102;-2.5219,1.2594,1.0917;-3.1504,.3416,.0715;-1.6745,.1524,.4456;-2.8245,1.0789,2.5676;-2.2937,2.7075,.7037;-4.1269,-.716,.4137;-.6324,.458,-.5502;-5.2026,-1.0816,-.3022;1.6654,.0818,-1.114;-5.6225,-.4642,-1.6106;-6.1087,-2.1873,.1779;2.3214,1.454,-.9452;2.7319,-.9212,-.7401;3.9195,-.3244,-.5068;3.7725,1.1352,-.6309;2.407,-2.3704,-.6788;5.2227,-.964,-.1412;5.3941,-1.2684,1.3293;4.477,-1.1206,2.2833;-3.2722,.8046,-.9009;-1.4338,-.6786,1.0973;-2.9053,.0306,2.859;-2.0328,1.5344,3.1712;-3.7674,1.5749,2.8217;-3.1759,3.2989,.9707;-1.4367,3.1223,1.2454;-2.114,2.8309,-.3642;-3.9399,-1.2471,1.3435;1.3172,-.0892,-2.1356;-6.6387,-.0599,-1.529;-5.6552,-1.2279,-2.3972;-4.9683,.3396,-1.9489;-7.1343,-1.8206,.3084;-5.7741,-2.6127,1.1272;-6.1598,-2.996,-.5617;1.8819,1.9986,-.1055;2.248,2.0867,-1.8311;3.2855,-2.9825,-.4721;1.6655,-2.5513,.1067;1.9523,-2.6986,-1.6203;6.0393,-.3028,-.4532;5.3583,-1.8945,-.7053;6.3781,-1.6512,1.5945;4.6995,-1.373,3.3151;3.4803,-.7435,2.0752; 0.5378637 0.1124690 0.1085432 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= 1092 RedAO= T EigKep= 1.00D-06 NBF= 1092 NBsUse= 1091 1.00D-06 EigRej= 3.43D-07 NBFU= 1091 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= 1172 1172 1172 1172 1172 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.656032327756 -965.712073347926 -0.056041020170 -965.712119993759 -0.000046645833 -965.712284210047 -0.000164216288 -965.712305859292 -0.000021649245 -965.712309469967 -0.000003610676 -965.712309610822 -0.000000140855 -965.712309645168 -0.000000034346 -965.712309645929 -0.000000000761 -965.712309646104 -0.000000000176 -965.712309646046 0.000000000058 -965.712309646 11 9.610666428173e+02 -5.793451358596e+03 2.093625786397e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 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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7.41352 7.42483 7.44056 7.44978 7.46026 7.47549 7.48612 7.49257 7.50198 7.50485 7.56963 7.57909 7.58872 7.60626 7.62006 7.64776 7.65352 7.67129 7.68364 7.69864 7.71560 7.72202 7.73895 7.76108 7.77945 7.78922 7.79103 7.81395 7.83091 7.83802 7.86021 7.87910 7.92352 7.93125 7.94565 7.96932 7.99553 8.02459 8.03158 8.05241 8.05803 8.06414 8.09203 8.10470 8.11085 8.11382 8.13123 8.14051 8.14201 8.15725 8.16653 8.18843 8.21410 8.23936 8.28193 8.31347 8.33896 8.40591 8.41408 8.44250 8.45599 8.48742 8.60834 8.61872 8.62757 8.65334 8.70445 8.74321 8.76201 8.87165 9.03996 9.32094 14.40573 14.43674 14.45336 14.45944 14.47368 14.49699 14.59859 14.67345 14.69679 14.80694 14.81261 14.98307 15.04507 15.08903 15.24553 24.15498 24.23815 24.26009 24.33730 24.44693 24.45078 24.45283 24.52177 24.53175 24.56788 24.59585 24.66787 24.67533 24.76510 25.11239 25.15976 25.67615 25.72655 25.77158 50.26575 50.42494 50.50180 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.499953 -0.789775 -0.877310 0.303282 0.298232 -0.153246 -0.501274 -0.553372 -0.652039 0.363245 0.441542 0.303052 -0.557382 -0.579282 -0.028399 0.160543 0.603711 0.057249 -0.527415 -0.312291 -0.267398 -0.462945 0.145680 0.134248 0.159443 0.150827 0.152322 0.147630 0.153994 0.169052 0.148013 0.154492 0.164471 0.163907 0.163541 0.167374 0.139214 0.165844 0.215141 0.171975 0.153892 0.188487 0.176758 0.160749 0.171572 0.147203 0.166758 0.198640 -0.00000 -3.7760 -5.3675 1.0519 6.6464 -141.0960 -137.9385 -132.4896 -20.4686 -4.4926 5.7854 -3.9213 -0.7638 4.6851 -20.4686 -4.4926 5.7854 -134.2981 -14.4265 -1.1410 -31.0861 -126.7949 -13.7872 5.7047 -7.2142 0.6184 3.1861 -11439.4723 -1765.7640 -1261.1748 -548.9110 115.9987 -85.2700 31.2968 -13.9998 -5.6250 -2331.7469 -2097.2725 -493.0286 35.4318 -13.2956 5.4461 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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) GINC-HAMILTON25 APULGAR 2024-10-10T00:00:00.000 0 Single Point Bioallethrin CONF204 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7123096 RMSD=4.525e-09 Dipole=1.5227343,-2.120906,-0.1439294 Quadrupole=-2.8748196,-0.9350052,3.8098248,14.9715146,-5.030685,-3.2309369 PG=C01 [X(C19H26O3)] 0 -0.4343940283 -0.136512955 0.2220397517 0 0.7906052041 1.275231269 1.4844053142 0 -4.5888110071 1.9187956957 0.127834641 0 2.672825156 1.1658562211 -1.0711452797 0 3.2616035821 0.3567621481 0.0589914078 0 1.8064893043 0.113103947 -0.3623649172 0 3.0456059275 0.8513053038 -2.5080421743 0 2.4134929272 2.6407993494 -0.832823129 0 4.2627320386 -0.7149748841 -0.1366870477 0 0.7163570782 0.4969747474 0.5514380044 0 5.3072170006 -0.9968336127 0.6588353238 0 -1.6016879274 0.1442584895 1.0431730592 0 5.6598601721 -0.2533310141 1.9206784182 0 6.2448320318 -2.1304254908 0.3273767322 0 -2.2617187059 1.4853985272 0.7154792435 0 -2.6402760831 -0.9039558624 0.7176473791 0 -3.8211439101 -0.3479549939 0.3751040372 0 -3.6936143339 1.1187301801 0.3669495644 0 -2.2994993048 -2.3478773437 0.8087899239 0 -5.0998829829 -1.0367953089 0.0127308993 0 -5.1997008331 -1.480655087 -1.4286573834 0 -4.2405535777 -1.4108565887 -2.3496079735 0 3.333633705 0.9108676632 0.9876309197 0 1.6041463044 -0.7787088372 -0.9427816729 0 3.1495845538 -0.2186195717 -2.6948543352 0 2.278773849 1.237052748 -3.1874358717 0 3.9947045037 1.3339205585 -2.7647007008 0 3.3016012409 3.2163000474 -1.1141397269 0 1.5788967326 2.9910400315 -1.4497988102 0 2.1830664552 2.8616945882 0.209367564 0 4.1241991924 -1.3337407595 -1.0196606622 0 -1.299962048 0.0749589357 2.0910923625 0 6.6750502498 0.1552453504 1.8475095228 0 5.6629640895 -0.9390919652 2.7766593229 0 4.983187114 0.5698119286 2.1511355733 0 7.2720020604 -1.7636975753 0.2095439772 0 5.9588020604 -2.6477912392 -0.591706855 0 6.2689365761 -2.8651262807 1.1417548892 0 -1.7885911333 1.9544316296 -0.1511445035 0 -2.2355344051 2.1996601912 1.5399124419 0 -3.1616342663 -2.988631621 0.6211606675 0 -1.520530883 -2.5918494292 0.0784968748 0 -1.8861391949 -2.5797500048 1.7968711438 0 -5.936266345 -0.3603756275 0.2232069371 0 -5.2530543745 -1.9118394338 0.6555717533 0 -6.1666978428 -1.900012095 -1.700937295 0 -4.4123325847 -1.7622752125 -3.361938266 0 -3.2581708055 -1.0022455219 -2.1329504528