Gaussian 16 GINC-CIBELES22 APULGAR Optimization Cypermethrin CONF2 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 108 108 746 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H19Cl2NO3)] C1[X(C22H19Cl2NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 397.1462999999997 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.26,-.1471,2.1934;-4.6437,-.3118,.5808;1.7714,-1.6266,.1313;1.8623,-1.373,-2.0839;.8764,3.3031,.2304;3.8444,-1.6652,2.685;-.6081,-3.4792,-.4535;-1.0406,-2.1546,.1013;-.138,-2.2013,-1.1231;.3325,-4.3205,.376;-1.5748,-4.3151,-1.2581;-2.4113,-1.6495,-.0432;1.2476,-1.6992,-1.1011;-3.0109,-.813,.7949;3.0739,-1.0848,.2571;3.1007,.4147,.0517;3.4907,-1.42,1.6203;1.9624,1.166,.297;4.2713,1.0242,-.3803;1.9854,2.5302,.042;4.2939,2.397,-.5712;3.1488,3.1556,-.3788;-.3328,2.8919,-.2628;-.4577,2.0802,-1.3851;-1.4609,3.3702,.3906;-1.7258,1.7431,-1.8382;-2.7198,3.0309,-.0805;-2.8606,2.2152,-1.1948;-.5434,-1.8723,1.0213;-.6136,-1.9946,-2.0754;1.0148,-4.8853,-.2618;-.246,-5.0421,.9558;.9263,-3.7456,1.0826;-2.2504,-4.861,-.597;-1.0287,-5.0494,-1.8526;-2.181,-3.7302,-1.9489;-2.9916,-1.9806,-.8959;3.7753,-1.5686,-.4313;1.0534,.7024,.6607;5.1566,.4312,-.573;5.2036,2.8795,-.9029;3.1543,4.2226,-.5616;.4122,1.709,-1.9117;-1.35,4.0032,1.2622;-1.8197,1.1091,-2.7106;-3.5957,3.4055,.4332;-3.8439,1.9491,-1.5571; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499504/Gau-274199.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499504/" 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 Cypermethrin CONF2 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 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 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7214 1.7214 1.3411 1.4163 1.2042 1.3648 1.3692 1.1484 1.4998 1.5174 1.5101 1.5101 1.5218 1.468 1.0832 1.474 1.0843 1.0916 1.0915 1.0874 1.0916 1.0913 1.0894 1.3273 1.0832 1.5138 1.4644 1.0954 1.3858 1.3886 1.388 1.0832 1.3862 1.0828 1.3862 1.3871 1.0818 1.0825 1.3907 1.3886 1.3881 1.0825 1.3864 1.0829 1.3873 1.0826 1.3881 1.0823 1.0812 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 117.4798 119.856 117.931 120.0859 121.242 115.4254 112.5221 122.4636 114.3336 119.0186 114.7761 114.9953 124.8554 114.344 122.3533 116.1439 111.1288 110.8914 109.2694 113.7379 107.4298 108.1742 107.0857 110.5067 110.0218 113.3869 107.6432 107.9477 107.1146 125.2052 118.1997 116.5948 122.4131 113.5314 124.0538 113.7165 124.0373 122.2408 112.5305 104.8805 111.359 110.3656 109.9335 107.5538 119.8983 119.4649 120.6367 119.1207 121.112 119.7516 119.4241 120.2804 120.2941 121.1819 117.9231 120.8731 120.5993 119.8504 119.523 119.2241 120.0145 120.7593 123.0464 116.396 120.516 119.1567 121.3682 119.4751 119.5741 119.7957 120.6302 120.88 118.9825 120.1358 120.5766 119.2681 120.1546 119.2935 120.3163 120.3901 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A81 A82 6 6 17 17 15 15 1 1 -1 -2 181.1691 estimate D2E/DX2|estimate D2E/DX2 178.8424 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 2.9601 -176.5885 72.902 -167.0935 -51.0537 -47.4857 134.1994 -28.2429 154.095 -140.5883 6.2705 3.3319 150.1908 3.4227 146.2905 -138.2453 4.6225 -146.264 95.5016 -24.0852 -75.455 166.3106 46.7239 67.2157 -51.0186 -170.6054 -80.3093 160.9594 41.036 -149.6252 91.6435 -28.2799 65.4085 -53.3227 -173.2462 132.8584 -8.9804 -9.1623 -151.001 152.4129 -27.3795 -136.1879 44.0197 5.7532 -174.0392 -51.6202 128.8397 20.9968 -158.5433 164.51 -15.0301 1.2988 -177.8002 -178.9058 1.9952 25.397 -154.6976 -91.3822 88.5232 150.1388 -29.9558 -176.9201 1.6332 3.1757 -178.271 179.8443 0.2721 -0.2511 -179.8232 178.0205 -3.7143 -0.5529 177.7124 -2.2126 179.6977 177.3595 -0.7303 179.6252 -0.9002 1.3049 -179.2205 1.69 -177.7805 179.786 0.3155 -178.1556 1.725 -0.5865 179.2941 177.8953 -2.1433 0.1701 -179.8685 0.6281 -179.8513 -179.2548 0.2658 0.216 179.9254 -179.7451 -0.0357 -0.2503 179.8313 -179.7654 0.3162 -0.1768 179.7416 -179.8837 0.0347 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 774 A 746 A 1194 774 2969.0564920821 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.02D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 8.35D-07 NBFU= 744 Berny optimization. local minimum Step number 38 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00175 0.00249 0.00591 0.00676 0.00877 0.01601 0.01855 0.01941 0.01986 0.02042 0.02095 0.02193 0.02221 0.02239 0.02243 0.02250 0.02251 0.02253 0.02259 0.02263 0.02265 0.02275 0.02282 0.02302 0.02343 0.02427 0.02494 0.02690 0.02983 0.03099 0.03525 0.03944 0.04258 0.04793 0.05509 0.05535 0.05879 0.05909 0.06699 0.06766 0.07270 0.07541 0.09236 0.09834 0.10195 0.11511 0.12569 0.13747 0.14939 0.15231 0.15716 0.15933 0.15954 0.15992 0.15996 0.15998 0.16004 0.16006 0.16007 0.16024 0.16054 0.16075 0.16101 0.16150 0.16420 0.17484 0.19365 0.20147 0.21574 0.21957 0.21999 0.22078 0.23193 0.23224 0.23612 0.23686 0.24313 0.24408 0.24505 0.25064 0.25358 0.26273 0.26811 0.27520 0.29510 0.30736 0.31196 0.31585 0.32338 0.33408 0.33977 0.34202 0.34456 0.34639 0.34654 0.34666 0.34835 0.34978 0.35220 0.35424 0.35487 0.35631 0.35656 0.35672 0.35677 0.35697 0.35721 0.35780 0.35818 0.35835 0.35943 0.36217 0.36367 0.39726 0.41537 0.42831 0.43311 0.43549 0.43793 0.45608 0.47272 0.47497 0.47765 0.47832 0.47896 0.48211 0.49370 0.51306 0.55534 0.58407 0.60873 1.01795 1.35615 2.37307 -4.61725760e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.30596 3.31060 2.56994 2.71887 2.29236 2.61180 2.63106 2.17653 2.85955 2.89663 2.86619 2.86750 2.90090 2.77892 2.04483 2.78704 2.04613 2.06897 2.06818 2.05835 2.06868 2.06760 2.06207 2.51631 2.04813 2.88243 2.77547 2.06680 2.62757 2.63705 2.63265 2.04349 2.63353 2.04910 2.63031 2.63407 2.04847 2.04752 2.63606 2.62824 2.63278 2.04705 2.63487 2.04794 2.63674 2.04947 2.63461 2.04822 2.04738 2.03932 2.07607 2.05234 2.09745 2.10333 2.01543 1.97400 2.13793 1.99186 2.08438 1.98398 2.01495 2.16213 2.00474 2.12916 2.04259 1.93958 1.92608 1.90639 1.96851 1.88226 1.89234 1.88592 1.92133 1.91476 1.97247 1.88417 1.88950 1.87910 2.19088 2.06178 2.03045 2.13575 1.97671 2.17069 1.98231 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-0.00007 -0.00006 -0.00186 -0.00147 0.00074 0.00114 -0.00086 -0.00024 -0.00087 -0.00025 0.00091 0.00065 0.00056 0.00030 0.00062 0.00088 0.00000 0.00026 0.00007 -0.00038 -0.00016 -0.00061 -0.00002 0.00000 0.00010 0.00012 0.00008 0.00014 0.00054 0.00060 0.00005 -0.00013 0.00002 -0.00016 0.00005 0.00009 -0.00000 0.00003 -0.00012 -0.00015 0.00006 0.00003 3.30637 3.31089 2.56985 2.71933 2.29255 2.61192 2.63057 2.17654 2.85949 2.89653 2.86623 2.86753 2.90140 2.77882 2.04484 2.78693 2.04615 2.06898 2.06815 2.05829 2.06865 2.06759 2.06210 2.51622 2.04816 2.88236 2.77563 2.06669 2.62774 2.63682 2.63228 2.04355 2.63359 2.04910 2.63029 2.63400 2.04846 2.04752 2.63635 2.62849 2.63283 2.04695 2.63465 2.04795 2.63658 2.04947 2.63465 2.04823 2.04738 2.03881 2.07677 2.05229 2.09756 2.10373 2.01483 1.97400 2.13805 1.99158 2.08516 1.98334 2.01501 2.16393 2.00443 2.12864 2.04231 1.93921 1.92603 1.90630 1.96840 1.88236 1.89228 1.88616 1.92136 1.91460 1.97237 1.88431 1.88956 1.87915 2.19079 2.06179 2.03052 2.13555 1.97729 2.17030 1.98220 2.17022 2.13068 1.96098 1.83593 1.91760 1.94697 1.91444 1.88526 2.08986 2.08683 2.10640 2.07950 2.11059 2.09252 2.08261 2.09879 2.10175 2.11844 2.05238 2.11185 2.10578 2.09088 2.08617 2.07884 2.08435 2.11987 2.12422 2.04375 2.11409 2.07727 2.09843 2.10744 2.08119 2.08268 2.11929 2.10393 2.08153 2.09773 2.10131 2.08425 2.09750 2.08853 2.09781 2.09680 3.16302 3.12074 0.04872 -3.08355 1.34036 -2.82134 -0.79614 -0.65401 2.52194 -0.76018 2.43207 -2.45609 0.11821 0.06917 2.64347 0.05926 2.54208 -2.41435 0.06847 -2.61924 1.59749 -0.50004 -1.39127 2.82545 0.72793 1.09666 -0.96980 -3.06733 -1.43008 2.78199 0.68499 -2.63959 1.57249 -0.52451 1.12075 -0.95036 -3.04735 2.33708 -0.15208 -0.13825 -2.62741 2.58032 -0.54683 -2.45086 0.70518 0.01296 -3.11418 -0.95169 2.19943 0.30458 -2.82748 2.82772 -0.30434 0.03550 -3.09193 -3.12031 0.03545 0.28898 -2.83809 -1.76781 1.38831 2.42726 -0.69981 -3.08403 0.02113 0.04287 -3.13516 3.12621 -0.00669 -0.00072 -3.13362 3.12188 -0.05524 0.01634 3.12241 -0.03027 3.14016 3.10261 -0.01014 3.13228 -0.02611 0.02491 -3.13348 0.01832 -3.10612 3.13115 0.00671 -3.09840 0.05218 -0.00949 3.14109 3.09369 -0.05580 0.00244 3.13613 0.00878 -3.13540 3.14134 -0.00284 0.00542 3.13009 -3.12810 -0.00343 -0.00111 -3.13289 -3.14010 0.01131 -0.00608 3.12570 -3.13062 0.00116 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.054615 0.013102 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.090734e-06 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7494 1.7519 1.36 1.4388 1.2131 1.3821 1.3923 1.1518 1.5132 1.5328 1.5167 1.5174 1.5351 1.4705 1.0821 1.4748 1.0828 1.0949 1.0944 1.0892 1.0947 1.0941 1.0912 1.3316 1.0838 1.5253 1.4687 1.0937 1.3904 1.3955 1.3931 1.0814 1.3936 1.0843 1.3919 1.3939 1.084 1.0835 1.3949 1.3908 1.3932 1.0833 1.3943 1.0837 1.3953 1.0845 1.3942 1.0839 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.8443 118.9502 117.5902 120.1747 120.5122 115.4757 113.102 122.4946 114.125 119.4263 113.6738 115.448 123.8807 114.8634 121.9922 117.0317 111.1298 110.3565 109.2283 112.7876 107.8454 108.4233 108.055 110.0844 109.7079 113.014 107.9549 108.2604 107.6644 125.5282 118.1314 116.3361 122.3692 113.257 124.3716 113.5783 124.3457 122.0718 112.368 105.1892 109.8775 111.5573 109.6647 108.0223 119.7551 119.548 120.6924 119.1536 120.9162 119.9018 119.3149 120.2622 120.4211 121.4266 117.5537 120.9892 120.6631 119.7936 119.5237 119.1111 119.4297 121.4522 121.5952 117.1919 121.1483 119.0219 120.1973 120.7785 119.2311 119.3409 121.4264 120.5275 119.2778 120.1944 120.3888 119.4307 120.1735 119.6796 120.1885 120.1295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 1 -1 181.2243 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 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-28.5598 -79.658 161.9443 41.7748 62.9207 -55.4769 -175.6464 -81.771 159.5681 39.4128 -151.0679 90.2711 -29.8842 64.376 -54.2849 -174.4403 134.0307 -8.7085 -7.7801 -150.5194 147.4803 -31.7423 -140.8001 39.9774 0.3655 -178.8571 -54.8781 125.6443 17.0784 -162.3992 161.7561 -17.7215 1.955 -177.2492 -178.81 1.9857 16.0098 -163.2259 -101.8436 78.9207 138.5236 -40.7121 -176.8402 1.2234 2.3865 -179.5498 179.1913 -0.3112 -0.037 -179.5396 178.9775 -3.0806 0.8938 178.8357 -1.6851 179.9318 177.8166 -0.5665 179.4144 -1.5333 1.3953 -179.5524 1.014 -178.0184 179.4015 0.369 -177.5296 3.0113 -0.5344 180.0064 177.2568 -3.1972 0.1342 179.6802 0.4982 -179.653 179.9541 -0.1971 0.308 179.3484 -179.2282 -0.1878 -0.0668 -179.5065 -179.9143 0.6461 -0.3417 179.0982 -179.3749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0605909409 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.26,-.1471,2.1934;-4.6437,-.3118,.5808;1.7714,-1.6266,.1313;1.8623,-1.373,-2.0839;.8764,3.3031,.2304;3.8444,-1.6652,2.685;-.6081,-3.4792,-.4535;-1.0406,-2.1546,.1013;-.138,-2.2013,-1.1231;.3325,-4.3205,.376;-1.5748,-4.3151,-1.2581;-2.4113,-1.6495,-.0432;1.2476,-1.6992,-1.1011;-3.0109,-.813,.7949;3.0739,-1.0848,.2571;3.1007,.4147,.0517;3.4907,-1.42,1.6203;1.9624,1.166,.297;4.2713,1.0242,-.3803;1.9854,2.5302,.042;4.294,2.397,-.5712;3.1488,3.1556,-.3788;-.3328,2.8919,-.2628;-.4578,2.0802,-1.3851;-1.4609,3.3702,.3906;-1.7258,1.7431,-1.8382;-2.7198,3.031,-.0805;-2.8606,2.2152,-1.1948;-.5434,-1.8723,1.0213;-.6136,-1.9946,-2.0754;1.0148,-4.8853,-.2618;-.246,-5.0421,.9558;.9263,-3.7456,1.0826;-2.2504,-4.861,-.597;-1.0287,-5.0494,-1.8526;-2.181,-3.7302,-1.9489;-2.9916,-1.9806,-.8959;3.7753,-1.5686,-.4313;1.0534,.7024,.6607;5.1566,.4312,-.573;5.2036,2.8795,-.9029;3.1543,4.2225,-.5616;.4122,1.709,-1.9117;-1.35,4.0032,1.2622;-1.8197,1.1091,-2.7106;-3.5957,3.4055,.4332;-3.8439,1.9491,-1.5571; 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5.132192 8.095134 3.781187 2.396082 4.474071 2.775874 1.386210 2.392304 0.000000 6.839489 8.582948 5.002653 5.007010 2.357211 5.754193 7.624978 6.780856 6.328740 8.024536 8.882328 7.356359 5.263549 7.420843 4.288463 2.774896 5.004942 2.413056 2.408948 1.386232 1.387067 0.000000 4.356876 5.436875 4.999985 5.130739 1.369164 6.848778 6.379956 5.108958 5.169009 7.271155 7.380641 4.999287 4.927387 4.692246 5.262163 4.245536 6.062825 2.925768 4.969927 2.366006 4.663387 3.493492 0.000000 4.584186 5.206652 4.583554 4.218459 2.426012 7.007311 5.638968 4.525849 4.301388 6.685443 6.493337 4.419026 4.156077 4.431891 5.018625 4.183408 6.072402 3.085838 4.948605 2.864999 4.831306 3.895656 1.390747 0.000000 4.032416 4.870761 5.956739 6.297979 2.343749 7.665878 6.953769 5.548387 5.923052 7.897059 7.860970 5.127302 5.938042 4.479439 6.358407 5.445910 6.998321 4.072592 6.241471 3.564285 5.915260 4.678340 1.388569 2.413193 0.000000 4.484622 4.311481 5.240594 4.758636 3.672069 7.943694 5.517204 4.407233 4.311660 6.775425 6.087761 3.898923 4.608032 3.888216 5.951790 5.350792 7.012662 4.300514 6.213442 4.234069 6.186253 5.280712 2.396235 1.388069 2.772174 0.000000 3.934722 3.913170 6.473657 6.663630 3.619914 8.531736 6.854272 5.453735 5.926932 7.972986 7.527395 4.690749 6.257530 3.953074 7.114806 6.382837 7.827766 5.054050 7.279601 4.733394 7.059442 5.877490 2.397977 2.779005 1.386350 2.395001 0.000000 4.173819 3.566237 6.162235 5.997628 4.144898 8.664120 6.168471 4.907940 5.188712 7.441669 6.655956 4.057557 5.675306 3.626447 6.943784 6.350798 7.840789 5.156291 7.276390 5.011262 7.183987 6.137002 2.777817 2.414167 2.409688 1.387347 1.388093 0.000000 2.701243 4.409270 2.492106 3.959676 5.424587 4.697196 2.182074 1.083158 2.206970 2.679045 3.496642 2.161453 2.782514 2.694805 3.780079 4.410207 4.103302 4.004301 5.790940 5.170623 6.645488 6.393105 4.938693 4.628196 5.359418 4.758720 5.476513 5.194962 0.000000 4.934159 5.111624 3.270057 2.552797 5.966783 6.530207 2.198799 2.223944 1.084342 3.509183 2.641289 2.735003 2.121502 3.921920 4.457088 4.911745 5.552754 4.717319 5.987350 5.631298 6.755188 6.599860 5.219409 4.135768 5.964877 3.906842 5.802696 4.852483 3.099846 0.000000 6.261252 7.324347 3.368482 4.046629 8.204428 5.201926 2.155816 3.437037 3.045493 1.091557 2.832597 4.717695 3.303061 5.822985 4.353537 5.704386 4.656265 6.150523 6.748419 7.484940 7.992556 8.320117 7.893169 7.207580 8.643447 7.343844 8.754878 8.142905 3.626704 3.781169 0.000000 5.435878 6.469654 4.051534 5.210273 8.451521 5.578920 2.135338 3.114287 3.521849 1.091488 2.682471 4.146857 4.199582 5.055315 5.212432 6.464819 5.246236 6.621975 7.680470 7.946867 8.847697 8.972562 8.027500 7.500109 8.518355 7.485644 8.506912 8.008080 3.184401 4.313970 1.759714 0.000000 4.933125 6.562638 2.471689 4.065985 7.100229 3.925679 2.187431 2.713448 2.895290 1.087376 3.472554 4.098899 3.009911 4.917825 3.517575 4.806125 3.503317 5.080763 6.006610 6.449007 7.197717 7.396035 6.888558 6.476524 7.537421 6.759470 7.782593 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0.1928959 0.1384702 0.1003202 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= 763 763 763 763 763 MxSgAt= 47 MxSgA2= 47. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 746 RedAO= T EigKep= 1.03D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.05D-07 NBFU= 744 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= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 6.87834810e-01 7.75633559e-01 -1.66417292e+00 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 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006511155 0.005743695 0.011784849 -0.014484686 0.003948895 -0.002313398 -0.007851920 -0.005604664 0.010118289 0.008633841 0.004394785 -0.014169473 0.001117460 0.010921222 0.006318589 0.002444105 -0.001570740 0.007561468 -0.000362041 -0.006756229 0.000822285 -0.004646023 0.003716708 0.007490193 0.003305118 0.004609215 -0.007930021 0.002638448 -0.001710955 0.003287201 -0.002695795 -0.002170415 -0.003133346 0.001332039 -0.002623952 -0.003780166 -0.011369938 -0.004867009 0.000622199 0.003704423 -0.004401066 -0.004275608 0.010554770 0.001586323 0.002406849 0.000619173 0.000330413 -0.000468804 0.000046416 -0.000562037 -0.003168761 -0.004009295 -0.002086347 0.002916273 0.004319600 -0.002334359 -0.000907154 0.006451650 -0.004010299 -0.001654100 0.004252560 0.002038229 -0.001652721 0.001262913 0.005057193 -0.000480798 -0.007289782 -0.002493754 -0.001685682 0.003608578 -0.002212708 -0.003879250 -0.000735162 0.002931631 0.003844126 -0.000612145 -0.002508309 -0.004002314 -0.004123123 0.002235905 0.002002777 -0.004167125 -0.001292178 -0.001812193 0.001120055 0.000202599 -0.001320796 0.001394944 0.000386724 0.000490831 0.001199873 -0.000885863 -0.001840621 -0.001678323 -0.001334413 0.000729492 0.001017001 0.002480933 -0.000268350 -0.001051660 -0.000862311 0.001755698 0.001550179 -0.001280709 -0.000861524 -0.000803034 0.001305705 -0.000545354 -0.000000436 -0.000102659 -0.000355247 -0.001926785 -0.000067604 -0.000872822 0.000358827 -0.000121370 -0.001248198 0.000747319 -0.000828832 -0.000159828 0.001363037 0.000673931 -0.000555309 -0.001412918 0.000785112 0.000027485 0.000922132 0.000462297 0.001085414 0.001522289 0.000161426 0.000602165 -0.000155566 -0.000954287 -0.001153607 -0.001290941 0.000235841 0.000862622 -0.001331207 -0.000565712 -0.000233362 0.014484686 0.003961051 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2050.97147088847 -2050.97149442034 -0.000023531872 -2050.97149433116 0.000000089181 -2050.97149471435 -0.000000383190 -2050.97149472429 -0.000000009937 -2050.97149472881 -0.000000004524 -2050.97149472946 -0.000000000648 -2050.97149472927 0.000000000190 -2050.97149472939 -0.000000000115 -2050.97149472941 -0.000000000021 -2050.97149473 10 2.043993392298e+03 -1.072279971003e+04 3.675662063583e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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) PT330246S Mon Oct 7 23:00:07 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 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.106036 0.049825 0.159621 -0.231938 -0.018881 -0.326668 0.610031 0.055442 -0.058784 -0.511361 -0.494402 -1.663684 -0.584842 0.821333 0.600164 1.103103 -0.459344 0.464388 -0.526341 -1.139026 -0.223604 -0.156863 -0.623420 0.134288 -0.029398 0.063897 -0.439259 0.006412 0.194702 0.206758 0.164654 0.162856 0.159982 0.172391 0.167924 0.150527 0.191962 0.249368 0.196125 0.155375 0.167500 0.162557 0.178637 0.156467 0.155661 0.163831 0.156001 -0.00000 -101.57239 -101.57098 -19.19408 -19.17161 -19.13301 -14.33637 -10.32618 -10.29400 -10.28836 -10.24805 -10.24121 -10.23562 -10.21162 -10.20803 -10.20292 -10.20244 -10.20189 -10.18661 -10.18579 -10.18333 -10.18215 -10.17985 -10.17869 -10.17862 -10.17703 -10.17342 -10.16404 -10.16119 -9.48697 -9.48553 -7.25175 -7.25040 -7.24161 -7.24139 -7.24011 -7.23997 -1.13567 -1.08874 -1.04715 -0.93666 -0.92379 -0.89766 -0.88007 -0.86126 -0.84312 -0.81674 -0.77520 -0.77104 -0.75817 -0.75483 -0.74064 -0.72942 -0.69616 -0.67343 -0.64694 -0.63090 -0.61695 -0.60257 -0.59480 -0.58355 -0.56536 -0.55959 -0.54242 -0.52047 -0.50943 -0.50412 -0.49546 -0.49017 -0.48861 -0.48544 -0.47811 -0.47103 -0.45851 -0.44704 -0.44251 -0.44072 -0.43036 -0.42895 -0.42096 -0.41606 -0.41365 -0.40587 -0.40248 -0.39704 -0.39352 -0.38752 -0.38495 -0.38179 -0.37576 -0.37231 -0.36795 -0.36455 -0.36115 -0.35228 -0.35068 -0.34552 -0.33873 -0.33577 -0.33538 -0.33184 -0.32191 -0.30993 -0.29198 -0.27231 -0.26340 -0.26233 -0.24597 -0.23270 -0.04165 -0.03517 -0.02702 -0.01914 -0.01819 -0.01197 -0.00771 -0.00206 0.00277 0.00823 0.01362 0.01704 0.01788 0.01996 0.02698 0.02912 0.03512 0.03650 0.03946 0.04417 0.04757 0.05066 0.05392 0.05537 0.06012 0.06385 0.06626 0.06923 0.07363 0.07642 0.08159 0.08580 0.08654 0.08985 0.09237 0.09438 0.09758 0.09819 0.10137 0.10676 0.11038 0.11373 0.11475 0.11866 0.11922 0.12014 0.12450 0.12503 0.12850 0.13296 0.13525 0.13874 0.14035 0.14063 0.14204 0.14871 0.14946 0.15195 0.15418 0.15736 0.15906 0.16142 0.16363 0.16650 0.17036 0.17075 0.17209 0.17754 0.17970 0.18190 0.18268 0.18682 0.18794 0.19124 0.19313 0.19674 0.19753 0.20056 0.20421 0.20692 0.20874 0.21053 0.21313 0.21399 0.21828 0.21946 0.22034 0.22321 0.22551 0.22652 0.22810 0.23074 0.23183 0.23580 0.23673 0.23858 0.24143 0.24380 0.24501 0.24727 0.24973 0.25212 0.25422 0.25693 0.25806 0.26146 0.26386 0.26661 0.26838 0.26897 0.26941 0.27133 0.27549 0.27739 0.28184 0.28311 0.28577 0.28731 0.29008 0.29349 0.29664 0.29844 0.30354 0.30471 0.30792 0.30878 0.31398 0.31503 0.31922 0.32365 0.32563 0.32934 0.33130 0.33877 0.34182 0.34357 0.34744 0.35161 0.35518 0.35548 0.35745 0.36012 0.36233 0.36886 0.37084 0.37445 0.37729 0.37995 0.38271 0.38770 0.39419 0.39485 0.39770 0.40257 0.41388 0.41917 0.42160 0.43361 0.44234 0.44890 0.45268 0.46117 0.46522 0.46943 0.47184 0.48123 0.48373 0.49023 0.49381 0.49856 0.51292 0.51748 0.52310 0.52624 0.53176 0.53322 0.54076 0.55156 0.55413 0.56178 0.56488 0.56772 0.57275 0.57743 0.58212 0.58416 0.58820 0.59292 0.60178 0.60803 0.61103 0.61805 0.62407 0.62947 0.63176 0.63636 0.63869 0.64345 0.64741 0.64995 0.65440 0.66177 0.66483 0.66782 0.66909 0.67658 0.68077 0.68301 0.68427 0.68678 0.69299 0.69601 0.69716 0.70158 0.70478 0.70738 0.71436 0.71665 0.72274 0.72367 0.72686 0.72898 0.73496 0.74006 0.74272 0.74537 0.75183 0.75848 0.75987 0.76369 0.76762 0.77395 0.77549 0.78417 0.78951 0.79328 0.79591 0.80357 0.80599 0.80709 0.80992 0.81225 0.82139 0.82804 0.83286 0.83395 0.84117 0.84216 0.85099 0.85578 0.85854 0.86518 0.87498 0.87944 0.88661 0.89171 0.90084 0.90231 0.90576 0.91158 0.92068 0.92624 0.93043 0.93324 0.93651 0.94189 0.94864 0.95246 0.95264 0.96291 0.96862 0.97099 0.97304 0.98888 0.99016 0.99596 1.00340 1.00977 1.01495 1.01730 1.02243 1.03413 1.03997 1.04540 1.05422 1.05489 1.06337 1.07506 1.07713 1.08443 1.09297 1.09389 1.09960 1.11084 1.11593 1.12403 1.12727 1.13896 1.14579 1.15318 1.16373 1.17172 1.17597 1.19588 1.19977 1.20854 1.21834 1.22486 1.23178 1.24569 1.25918 1.26971 1.28378 1.29190 1.30918 1.31239 1.32116 1.32664 1.34013 1.34593 1.35992 1.37036 1.37685 1.38453 1.39676 1.40752 1.41962 1.43376 1.44964 1.45712 1.46594 1.47216 1.48051 1.48520 1.49637 1.50656 1.50903 1.51582 1.52055 1.52731 1.53093 1.53446 1.54081 1.54739 1.55428 1.56600 1.57065 1.57576 1.58211 1.58570 1.59285 1.59875 1.60766 1.61071 1.61406 1.61935 1.63178 1.63675 1.65360 1.65937 1.66445 1.67347 1.67400 1.67836 1.68452 1.69148 1.69700 1.70787 1.71276 1.71973 1.72148 1.72646 1.73596 1.74192 1.75635 1.76296 1.76718 1.77625 1.77866 1.78607 1.80405 1.81475 1.81550 1.82293 1.82660 1.83158 1.84723 1.85113 1.86054 1.86627 1.86833 1.89552 1.89936 1.91251 1.91420 1.92335 1.92432 1.92847 1.93391 1.94227 1.94980 1.95374 1.96333 1.97304 1.98084 1.98672 1.98888 2.00157 2.00457 2.01155 2.01720 2.02107 2.02866 2.03758 2.04256 2.04751 2.05859 2.06904 2.07824 2.08563 2.09271 2.09559 2.10761 2.11248 2.12096 2.12225 2.13322 2.14401 2.16780 2.19024 2.20014 2.21262 2.22803 2.23732 2.24633 2.25204 2.27254 2.27401 2.28886 2.31046 2.31897 2.32621 2.33765 2.34346 2.34617 2.35753 2.37455 2.38875 2.40743 2.41383 2.42358 2.42755 2.45392 2.45845 2.46004 2.47836 2.48746 2.49225 2.50180 2.51347 2.51767 2.52903 2.53993 2.54340 2.56356 2.58083 2.60421 2.62187 2.62443 2.62698 2.63311 2.64117 2.65274 2.65862 2.66471 2.67073 2.68479 2.70065 2.71879 2.72278 2.72634 2.72957 2.73399 2.74852 2.74873 2.75808 2.76209 2.77161 2.77518 2.77728 2.78507 2.79844 2.80418 2.81008 2.81888 2.82687 2.83245 2.83846 2.84318 2.85121 2.85572 2.86386 2.86666 2.87990 2.89138 2.89622 2.90080 2.90741 2.91848 2.92861 2.94500 2.94908 2.96026 2.96672 2.97336 2.98436 2.98708 3.00994 3.01614 3.01978 3.04180 3.05084 3.07438 3.08610 3.10482 3.10660 3.10950 3.11730 3.13953 3.14605 3.15808 3.17196 3.17486 3.18395 3.19030 3.20557 3.22422 3.23741 3.23862 3.26864 3.28043 3.30803 3.34810 3.36121 3.36577 3.37584 3.38932 3.40977 3.42982 3.46364 3.46991 3.53383 3.54954 3.56147 3.57609 3.60081 3.62200 3.65215 3.65310 3.68869 3.71079 3.71415 3.73424 3.79179 3.81320 3.83083 3.84157 3.85471 3.89844 3.96994 3.98251 3.99858 4.01914 4.02733 4.04012 4.08019 4.10739 4.14448 4.16335 4.16961 4.17420 4.19101 4.23208 4.24542 4.31307 4.32646 4.53711 4.56250 4.63329 4.84326 4.85351 5.12315 5.14557 5.16235 5.25189 5.43240 5.44444 5.66632 5.87977 5.90170 9.79954 9.82619 23.53828 23.59685 23.63083 23.77097 23.80011 23.86962 23.89489 23.94817 23.95833 23.96663 23.97115 23.98926 23.99620 24.01622 24.07169 24.07867 24.09300 24.10287 24.18319 24.18819 24.19784 24.35442 25.96767 25.98952 26.04466 26.15036 26.63601 26.69958 35.88102 49.93534 49.98419 50.02769 215.79832 215.82911 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 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060472 0.072925 0.149588 -0.228422 -0.024125 -0.319700 0.411696 0.208817 0.019233 -0.500838 -0.501090 -1.716642 -0.580472 0.883979 0.615521 0.970816 -0.518820 0.755623 -0.543105 -1.114851 -0.219979 -0.399570 -0.504208 0.151054 -0.070720 -0.121716 -0.294083 -0.006532 0.196811 0.204346 0.165060 0.163787 0.158939 0.173419 0.169737 0.152039 0.195471 0.255046 0.202660 0.158809 0.169418 0.164783 0.176983 0.160093 0.162161 0.173599 0.161988 -0.00000 8.41878345e-01 6.45090104e-01 -1.71940110e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.1398 1.6397 -4.3703 5.1349 -169.1909 -178.3426 -194.9667 12.4219 1.7539 -11.7830 11.6425 2.4908 -14.1333 12.4219 1.7539 -11.7830 -65.4540 49.0587 -26.8630 46.7311 -31.9799 -73.7781 78.4064 -42.6653 -22.6525 17.6949 -7402.4889 -5638.1946 -1883.0813 147.3337 155.0544 124.9329 -243.4320 102.0340 -122.6427 -2174.7673 -1832.7706 -1343.4860 -123.7195 149.1697 141.2244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2050.9714947 5.696E-9 1.022E-6 3.6261438,7.4786039,-11.1047477,9.8011605,-4.5340364,6.7307802 C01 [X(C22H19Cl2N1O3)] -0.7258238 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Gaussian 16 GINC-CIBELES22 APULGAR Optimization Cypermethrin CONF2 octanol EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 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Optimization Cypermethrin CONF2 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (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 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7494 1.7519 1.36 1.4388 1.2131 1.3821 1.3923 1.1518 1.5132 1.5328 1.5167 1.5174 1.5351 1.4705 1.0821 1.4748 1.0828 1.0949 1.0944 1.0892 1.0947 1.0941 1.0912 1.3316 1.0838 1.5253 1.4687 1.0937 1.3904 1.3955 1.3931 1.0814 1.3936 1.0843 1.3919 1.3939 1.084 1.0835 1.3949 1.3908 1.3932 1.0833 1.3943 1.0837 1.3953 1.0845 1.3942 1.0839 1.0834 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.8443 118.9502 117.5902 120.1747 120.5122 115.4757 113.102 122.4946 114.125 119.4263 113.6738 115.448 123.8807 114.8634 121.9922 117.0317 111.1298 110.3565 109.2283 112.7876 107.8454 108.4233 108.055 110.0844 109.7079 113.014 107.9549 108.2604 107.6644 125.5282 118.1314 116.3361 122.3692 113.257 124.3716 113.5783 124.3457 122.0718 112.368 105.1892 109.8775 111.5573 109.6647 108.0223 119.7551 119.548 120.6924 119.1536 120.9162 119.9018 119.3149 120.2622 120.4211 121.4266 117.5537 120.9892 120.6631 119.7936 119.5237 119.1111 119.4297 121.4522 121.5952 117.1919 121.1483 119.0219 120.1973 120.7785 119.2311 119.3409 121.4264 120.5275 119.2778 120.1944 120.3888 119.4307 120.1735 119.6796 120.1885 120.1295 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A81 A82 6 6 17 17 15 15 1 1 -1 -2 181.2243 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8372 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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 47 2.5835 -176.906 77.275 -161.1621 -45.1185 -36.3626 145.6275 -45.1061 137.785 -140.8054 6.7014 3.875 151.3819 3.4703 145.6314 -138.2764 3.8847 -149.9927 91.6097 -28.5598 -79.658 161.9443 41.7748 62.9207 -55.4769 -175.6464 -81.771 159.5681 39.4128 -151.0679 90.2711 -29.8842 64.376 -54.2849 -174.4403 134.0307 -8.7085 -7.7801 -150.5194 147.4803 -31.7423 -140.8001 39.9774 0.3655 -178.8571 -54.8781 125.6443 17.0784 -162.3992 161.7561 -17.7215 1.955 -177.2492 -178.81 1.9857 16.0098 -163.2259 -101.8436 78.9207 138.5236 -40.7121 -176.8402 1.2234 2.3865 -179.5498 179.1913 -0.3112 -0.037 -179.5396 178.9775 -3.0806 0.8938 178.8357 -1.6851 179.9318 177.8166 -0.5665 179.4144 -1.5333 1.3953 -179.5524 1.014 -178.0184 179.4015 0.369 -177.5296 3.0113 -0.5344 -179.9936 177.2568 -3.1972 0.1342 179.6802 0.4982 -179.653 179.9541 -0.1971 0.308 179.3484 -179.2282 -0.1878 -0.0668 -179.5065 -179.9143 0.6461 -0.3417 179.0982 -179.3749 0.065 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00071 0.00165 0.00196 0.00229 0.00376 0.00545 0.01277 0.01546 0.01592 0.01682 0.01737 0.01765 0.01788 0.01826 0.01886 0.01981 0.02014 0.02109 0.02123 0.02231 0.02304 0.02382 0.02529 0.02586 0.02614 0.02660 0.02859 0.02917 0.02950 0.02997 0.03207 0.03237 0.03529 0.03891 0.04399 0.04464 0.04569 0.04674 0.05385 0.05967 0.06077 0.06320 0.06611 0.07324 0.07509 0.08704 0.09695 0.10401 0.10652 0.10851 0.11058 0.11076 0.11388 0.11757 0.11860 0.11959 0.12113 0.12135 0.12326 0.12362 0.12480 0.12568 0.12944 0.13847 0.14426 0.14850 0.15343 0.16054 0.16827 0.17307 0.18099 0.18309 0.18613 0.18909 0.19150 0.19232 0.19304 0.19436 0.19577 0.20555 0.21759 0.22162 0.22426 0.23879 0.24780 0.25307 0.25968 0.26869 0.27510 0.29377 0.29756 0.29867 0.30376 0.31739 0.32134 0.32411 0.32831 0.32907 0.33028 0.33354 0.33445 0.33663 0.34305 0.34604 0.34809 0.35486 0.35547 0.35647 0.35711 0.35763 0.35876 0.35952 0.35991 0.36029 0.36093 0.36133 0.36233 0.36667 0.39475 0.39794 0.40837 0.42262 0.43218 0.43930 0.46221 0.46366 0.46602 0.46825 0.49532 0.50832 0.53150 0.62199 0.81859 1.25392 1.80749 Angle between quadratic step and forces= 80.64 degrees. 1 2 0.00025826 0.00000013 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 3.30596 3.31060 2.56994 2.71887 2.29236 2.61180 2.63106 2.17653 2.85955 2.89663 2.86619 2.86750 2.90090 2.77892 2.04483 2.78704 2.04613 2.06897 2.06818 2.05835 2.06868 2.06760 2.06207 2.51631 2.04813 2.88243 2.77547 2.06680 2.62757 2.63705 2.63265 2.04349 2.63353 2.04910 2.63031 2.63407 2.04847 2.04752 2.63606 2.62824 2.63278 2.04705 2.63487 2.04794 2.63674 2.04947 2.63461 2.04822 2.04738 2.03932 2.07607 2.05234 2.09745 2.10333 2.01543 1.97400 2.13793 1.99186 2.08438 1.98398 2.01495 2.16213 2.00474 2.12916 2.04259 1.93958 1.92608 1.90639 1.96851 1.88226 1.89234 1.88592 1.92133 1.91476 1.97247 1.88417 1.88950 1.87910 2.19088 2.06178 2.03045 2.13575 1.97671 2.17069 1.98231 2.17024 2.13056 1.96119 1.83590 1.91772 1.94704 1.91401 1.88535 2.09012 2.08651 2.10648 2.07962 2.11039 2.09268 2.08244 2.09897 2.10174 2.11929 2.05170 2.11166 2.10597 2.09079 2.08608 2.07888 2.08444 2.11974 2.12224 2.04539 2.11444 2.07732 2.09784 2.10798 2.08097 2.08289 2.11929 2.10360 2.08179 2.09779 2.10118 2.08446 2.09742 2.08880 2.09769 2.09665 3.16296 3.12130 0.04509 -3.08759 1.34870 -2.81281 -0.78747 -0.63465 2.54168 -0.78725 2.40480 -2.45752 0.11696 0.06763 2.64211 0.06057 2.54175 -2.41338 0.06780 -2.61787 1.59889 -0.49846 -1.39029 2.82646 0.72911 1.09817 -0.96825 -3.06561 -1.42717 2.78499 0.68788 -2.63663 1.57553 -0.52158 1.12357 -0.94745 -3.04456 2.33928 -0.15199 -0.13579 -2.62706 2.57402 -0.55401 -2.45743 0.69774 0.00638 -3.12164 -0.95780 2.19291 0.29807 -2.83440 2.82318 -0.30930 0.03412 -3.09358 -3.12082 0.03466 0.27942 -2.84883 -1.77751 1.37743 2.41769 -0.71056 -3.08644 0.02135 0.04165 -3.13373 3.12748 -0.00543 -0.00065 -3.13356 3.12375 -0.05377 0.01560 3.12127 -0.02941 3.14040 3.10348 -0.00989 3.13137 -0.02676 0.02435 -3.13378 0.01770 -3.10701 3.13115 0.00644 -3.09848 0.05256 -0.00933 -3.14148 3.09372 -0.05580 0.00234 3.13601 0.00870 -3.13554 3.14079 -0.00344 0.00538 3.13022 -3.12812 -0.00328 -0.00117 -3.13298 -3.14010 0.01128 -0.00596 3.12585 -3.13068 0.00114 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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2.56994 2.71887 2.29236 2.61180 2.63105 2.17653 2.85955 2.89663 2.86619 2.86750 2.90091 2.77892 2.04483 2.78704 2.04613 2.06897 2.06818 2.05835 2.06868 2.06760 2.06208 2.51631 2.04813 2.88242 2.77547 2.06680 2.62757 2.63705 2.63264 2.04349 2.63352 2.04910 2.63031 2.63407 2.04847 2.04752 2.63606 2.62825 2.63278 2.04705 2.63486 2.04794 2.63673 2.04947 2.63461 2.04822 2.04738 2.03931 2.07608 2.05235 2.09743 2.10336 2.01542 1.97400 2.13793 1.99185 2.08440 1.98397 2.01495 2.16215 2.00475 2.12915 2.04259 1.93957 1.92608 1.90639 1.96852 1.88226 1.89234 1.88592 1.92133 1.91476 1.97246 1.88417 1.88950 1.87910 2.19088 2.06178 2.03045 2.13574 1.97672 2.17069 1.98231 2.17024 2.13056 1.96119 1.83590 1.91773 1.94703 1.91402 1.88534 2.09012 2.08651 2.10648 2.07962 2.11039 2.09268 2.08244 2.09896 2.10175 2.11927 2.05172 2.11167 2.10596 2.09080 2.08608 2.07888 2.08444 2.11974 2.12228 2.04535 2.11443 2.07732 2.09785 2.10797 2.08098 2.08289 2.11929 2.10361 2.08179 2.09779 2.10118 2.08446 2.09743 2.08880 2.09769 2.09666 3.16295 3.12129 0.04522 -3.08746 1.34855 -2.81298 -0.78764 -0.63512 2.54121 -0.78669 2.40536 -2.45748 0.11699 0.06766 2.64213 0.06053 2.54174 -2.41342 0.06779 -2.61791 1.59885 -0.49851 -1.39032 2.82644 0.72908 1.09815 -0.96828 -3.06564 -1.42717 2.78500 0.68789 -2.63662 1.57554 -0.52156 1.12358 -0.94745 -3.04456 2.33925 -0.15198 -0.13583 -2.62706 2.57400 -0.55398 -2.45743 0.69777 0.00637 -3.12161 -0.95765 2.19306 0.29823 -2.83425 2.82330 -0.30918 0.03415 -3.09352 -3.12084 0.03468 0.27964 -2.84863 -1.77728 1.37764 2.41793 -0.71034 -3.08646 0.02131 0.04166 -3.13376 3.12749 -0.00541 -0.00065 -3.13355 3.12375 -0.05377 0.01564 3.12130 -0.02941 3.14041 3.10348 -0.00989 3.13136 -0.02677 0.02435 -3.13378 0.01770 -3.10701 3.13114 0.00644 -3.09847 0.05255 -0.00932 -3.14149 3.09371 -0.05581 0.00233 3.13600 0.00870 -3.13554 3.14081 -0.00343 0.00538 3.13022 -3.12812 -0.00328 -0.00118 -3.13299 -3.14010 0.01127 -0.00596 3.12586 -3.13067 0.00114 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000003 0.000001 0.001044 0.000258 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.131575e-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 2 3 3 4 5 5 6 7 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 15 15 15 16 16 18 18 19 19 20 21 21 22 23 23 24 24 25 25 26 26 27 27 28 14 14 13 15 13 20 23 17 8 9 10 11 9 12 29 13 30 31 32 33 34 35 36 14 37 16 17 38 18 19 20 39 21 40 22 22 41 42 24 25 26 43 27 44 28 45 28 46 47 1.7494 1.7519 1.36 1.4388 1.2131 1.3821 1.3923 1.1518 1.5132 1.5328 1.5167 1.5174 1.5351 1.4705 1.0821 1.4748 1.0828 1.0949 1.0944 1.0892 1.0947 1.0941 1.0912 1.3316 1.0838 1.5253 1.4687 1.0937 1.3904 1.3955 1.3931 1.0814 1.3936 1.0843 1.3919 1.3939 1.084 1.0835 1.3949 1.3908 1.3932 1.0833 1.3943 1.0837 1.3953 1.0845 1.3942 1.0839 1.0834 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 20 8 8 9 9 10 7 7 9 9 12 7 7 8 8 13 7 7 7 31 31 32 7 7 7 34 34 35 8 8 14 3 3 4 1 1 2 3 3 3 16 16 17 15 15 18 16 16 20 16 16 21 5 5 18 19 19 22 20 20 21 5 5 24 23 23 26 23 23 27 24 24 28 25 25 28 26 26 27 3 5 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 15 23 10 11 10 11 11 12 29 12 29 29 13 30 13 30 30 31 32 33 32 33 33 34 35 36 35 36 36 14 37 37 4 9 9 2 12 12 16 17 38 17 38 38 18 19 19 20 39 39 21 40 40 18 22 22 22 41 41 21 42 42 24 25 25 26 43 43 27 44 44 28 45 45 28 46 46 27 47 47 116.8443 118.9502 117.5902 120.1747 120.5122 115.4757 113.102 122.4946 114.125 119.4263 113.6738 115.448 123.8807 114.8634 121.9922 117.0317 111.1298 110.3565 109.2283 112.7876 107.8454 108.4233 108.055 110.0844 109.7079 113.014 107.9549 108.2604 107.6644 125.5282 118.1314 116.3361 122.3692 113.257 124.3716 113.5783 124.3457 122.0718 112.368 105.1892 109.8775 111.5573 109.6647 108.0223 119.7551 119.548 120.6924 119.1536 120.9162 119.9018 119.3149 120.2622 120.4211 121.4266 117.5537 120.9892 120.6631 119.7936 119.5237 119.1111 119.4297 121.4522 121.5952 117.1919 121.1483 119.0219 120.1973 120.7785 119.2311 119.3409 121.4264 120.5275 119.2778 120.1944 120.3888 119.4307 120.1735 119.6796 120.1885 120.1295 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A81 6 17 15 1 -1 181.2243 -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 15 15 13 13 13 23 23 20 20 10 10 11 11 10 10 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 12 12 29 29 7 7 9 9 29 29 7 7 8 8 30 30 8 8 37 37 3 3 17 17 38 38 15 15 19 19 15 15 18 18 16 16 39 39 16 16 40 40 5 5 18 18 19 19 41 41 5 5 25 25 5 5 24 24 23 23 43 43 23 23 44 44 24 24 45 45 25 25 46 3 3 3 3 3 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 23 23 23 23 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 13 13 15 15 15 20 20 23 23 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 16 16 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 28 28 28 4 9 16 17 38 18 22 24 25 12 29 12 29 13 30 13 30 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 13 30 13 30 14 37 14 37 14 37 3 4 3 4 3 4 1 2 1 2 18 19 18 19 18 19 20 39 20 39 21 40 21 40 5 22 5 22 22 41 22 41 21 42 21 42 20 42 20 42 26 43 26 43 27 44 27 44 28 45 28 45 28 46 28 46 27 47 27 47 26 47 26 2.5835 -176.906 77.275 -161.1621 -45.1185 -36.3626 145.6275 -45.1061 137.785 -140.8054 6.7014 3.875 151.3819 3.4703 145.6314 -138.2764 3.8847 -149.9927 91.6097 -28.5598 -79.658 161.9443 41.7748 62.9207 -55.4769 -175.6464 -81.771 159.5681 39.4128 -151.0679 90.2711 -29.8842 64.376 -54.2849 -174.4403 134.0307 -8.7085 -7.7801 -150.5194 147.4803 -31.7423 -140.8001 39.9774 0.3655 -178.8571 -54.8781 125.6443 17.0784 -162.3992 161.7561 -17.7215 1.955 -177.2492 -178.81 1.9857 16.0098 -163.2259 -101.8436 78.9207 138.5236 -40.7121 -176.8402 1.2234 2.3865 -179.5498 179.1913 -0.3112 -0.037 -179.5396 178.9775 -3.0806 0.8938 178.8357 -1.6851 179.9318 177.8166 -0.5665 179.4144 -1.5333 1.3953 -179.5524 1.014 -178.0184 179.4015 0.369 -177.5296 3.0113 -0.5344 -179.9936 177.2568 -3.1972 0.1342 179.6802 0.4982 -179.653 179.9541 -0.1971 0.308 179.3484 -179.2282 -0.1878 -0.0668 -179.5065 -179.9143 0.6461 -0.3417 179.0982 -179.3749 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 774 A 746 A 746 1194 774 108 108 2952.2329439132 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0607656397 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.929429 0.000000 4.806245 6.596557 0.000000 6.237809 7.246615 2.255533 0.000000 5.364783 6.728873 5.013234 5.318868 0.000000 6.410074 8.960484 3.317096 5.172187 6.512291 0.000000 4.585603 5.261741 3.093030 3.632114 6.994521 5.768714 0.000000 3.183084 4.110570 2.850883 3.744503 5.806772 5.592965 1.513210 0.000000 4.531251 5.236747 2.368240 2.380494 5.732752 5.574701 1.532830 1.535093 0.000000 5.226395 6.418349 3.077722 4.093152 7.684999 4.962236 1.516720 2.591560 2.647789 0.000000 5.465395 5.383214 4.544610 4.606211 8.138938 7.236182 1.517414 2.626905 2.579343 2.531611 0.000000 2.731699 2.705466 4.174327 4.798773 5.959376 6.878362 2.615946 1.470540 2.595602 3.868300 3.067970 0.000000 5.171436 6.364059 1.359954 1.213066 5.185611 4.614386 2.654283 2.632608 1.474839 3.127095 3.863370 3.829803 0.000000 1.749441 1.751894 4.902837 5.797159 5.809066 7.238923 3.805595 2.492255 3.768135 4.859748 4.305980 1.331574 4.805081 0.000000 5.840068 7.836640 1.438763 2.672194 4.942561 2.620210 4.482960 4.271909 3.698138 4.256991 5.905068 5.541414 2.384667 6.161459 0.000000 5.941896 7.905295 2.463113 3.139504 3.676904 3.474171 5.460005 4.915138 4.381135 5.530087 6.849158 5.929385 3.105228 6.361942 1.525314 0.000000 6.013959 8.370969 2.309648 4.050741 5.730518 1.151768 5.062911 4.869625 4.649953 4.463525 6.540555 6.175928 3.560790 6.646526 1.468714 2.475881 0.000000 5.015929 6.865586 2.788097 3.473992 2.420525 4.322427 5.371569 4.486249 4.189628 5.743020 6.709928 5.212118 3.250323 5.452871 2.522911 1.390449 3.404427 0.000000 7.255381 9.213868 3.736332 4.001291 4.163502 4.026421 6.747443 6.288026 5.637444 6.740631 8.101684 7.293101 4.271350 7.716304 2.524537 1.395467 3.206574 2.421049 0.000000 5.704728 7.362191 4.166052 4.492121 1.382107 5.448600 6.599823 5.609030 5.324870 7.090868 7.857135 6.096959 4.465531 6.173323 3.799741 2.400310 4.619145 1.393136 2.781912 0.000000 7.725882 9.578205 4.853463 4.936303 3.648223 5.198676 7.764206 7.129748 6.533930 7.920744 9.081465 7.945166 5.268203 8.229616 3.804042 2.407024 4.464581 2.787582 1.393602 2.401687 0.000000 7.055892 8.746678 5.035829 5.147905 2.372212 5.824838 7.708436 6.849153 6.408221 8.081663 8.979890 7.431392 5.355390 7.558433 4.312991 2.787986 5.059225 2.423844 2.422062 1.391901 1.393889 0.000000 4.631481 5.525990 4.909845 5.068697 1.392297 6.981349 6.295234 5.035453 5.045264 7.207321 7.277448 4.927693 4.833355 4.760642 5.222460 4.232813 6.131150 2.882161 5.007573 2.389901 4.736245 3.574699 0.000000 5.060661 5.493792 4.657503 4.254283 2.432988 7.241446 5.724312 4.655124 4.340176 6.784266 6.546645 4.563050 4.204116 4.726395 5.106168 4.290156 6.255067 3.141660 5.096474 2.939730 4.983182 4.021971 1.394944 0.000000 4.016465 4.726004 5.660871 6.106616 2.375419 7.610117 6.634428 5.220406 5.595243 7.595852 7.532371 4.793236 5.667358 4.266649 6.149355 5.299465 6.879823 3.911757 6.173789 3.533032 5.927693 4.729210 1.390807 2.426368 0.000000 4.916235 4.609197 5.210658 4.699853 3.690405 8.081644 5.483085 4.433562 4.232416 6.756234 6.020436 3.971392 4.546589 4.152658 5.952058 5.396305 7.099810 4.294484 6.328841 4.289335 6.333987 5.412921 2.402624 1.393209 2.790415 0.000000 3.849555 3.673089 6.126117 6.421122 3.654774 8.418876 6.429785 5.028681 5.512140 7.574185 7.080811 4.240359 5.924907 3.632833 6.869149 6.229406 7.659694 4.887909 7.223705 4.716409 7.099382 5.956068 2.402587 2.793332 1.394313 2.411847 0.000000 4.337584 3.593596 5.924439 5.802020 4.169618 8.636809 5.861441 4.634697 4.867555 7.164548 6.314637 3.789781 5.422275 3.562949 6.783930 6.274095 7.760893 5.049467 7.294353 5.024713 7.277242 6.245200 2.778782 2.421314 2.419616 1.395301 1.394173 0.000000 2.739497 4.457072 2.446739 3.962446 5.477122 4.736802 2.190708 1.082075 2.204846 2.685151 3.515553 2.168146 2.767322 2.711386 3.768289 4.419363 4.122405 4.018988 5.810519 5.204071 6.675775 6.431130 4.902269 4.795382 5.060944 4.830549 5.101448 4.987610 0.000000 5.052649 5.197530 3.278473 2.568766 5.897030 6.564258 2.217568 2.244934 1.082766 3.521246 2.670199 2.772951 2.121048 3.993329 4.479504 4.963672 5.581906 4.663399 6.131223 5.618133 6.899395 6.681949 5.058104 4.111091 5.631006 3.765685 5.381501 4.495152 3.104238 0.000000 6.277759 7.346852 3.461258 4.039456 8.278561 5.244330 2.157417 3.462406 3.077483 1.094853 2.812863 4.735133 3.333970 5.828141 4.445694 5.812997 4.718961 6.219420 6.894991 7.569979 8.140127 8.443281 7.852266 7.306712 8.374520 7.308133 8.377299 7.861973 3.655420 3.801926 0.000000 5.323626 6.445055 4.028464 5.175660 8.464363 5.512697 2.142798 3.096837 3.529567 1.094436 2.737619 4.136583 4.174483 4.992927 5.191751 6.460579 5.196355 6.609673 7.692183 7.949091 8.865934 8.988501 7.940241 7.593633 8.176315 7.470898 8.067319 7.716048 3.145233 4.339746 1.769434 0.000000 4.957097 6.618643 2.408534 3.942481 7.127446 3.894068 2.183257 2.721741 2.855807 1.089234 3.488943 4.121386 2.914820 4.939607 3.453653 4.767699 3.453671 5.065606 5.964681 6.444963 7.169302 7.384929 6.817510 6.558689 7.243097 6.735355 7.407803 7.163748 2.395337 3.885841 1.771697 1.767245 0.000000 5.459469 5.286251 5.234604 5.599500 8.808637 7.640738 2.154478 3.070294 3.460960 2.820483 1.094699 3.298194 4.751419 4.341789 6.617576 7.605351 7.073798 7.425566 8.900703 8.588922 9.894521 9.763053 7.922767 7.308227 8.019613 6.726730 7.496397 6.828793 3.829999 3.656402 3.235337 2.581523 3.794560 0.000000 6.489692 6.452748 4.883337 4.657056 8.792008 7.486585 2.149282 3.507728 3.077321 2.736306 1.094129 4.110841 4.115454 5.377218 6.124463 7.173035 6.783094 7.212244 8.331689 8.388274 9.379629 9.410756 7.999366 7.174219 8.384685 6.707999 7.988868 7.152317 4.326293 3.095743 2.571604 3.004790 3.766454 1.770292 0.000000 5.490135 4.911455 4.965568 4.716693 7.938459 7.912219 2.188142 2.829286 2.700174 3.491616 1.091203 2.832738 4.095934 4.079287 6.330415 7.079595 7.127565 6.781434 8.323181 7.797729 9.179288 8.950803 6.946540 6.107572 7.162895 5.395474 6.565979 5.656774 3.870217 2.379778 3.787396 3.771717 4.345951 1.771348 1.764201 0.000000 3.697556 2.790533 4.864978 5.056595 6.569584 7.768386 2.876942 2.200023 2.868277 4.299082 2.803330 1.083822 4.249327 2.056274 6.242544 6.631806 7.004349 5.933373 7.954762 6.753089 8.584221 8.058767 5.426768 4.837873 5.320600 3.989453 4.566318 3.825902 3.117864 2.661625 5.016296 4.555171 4.763195 3.075280 3.806206 2.217062 0.000000 6.796256 8.607354 2.082376 2.462080 5.687293 3.132077 4.771934 4.857008 3.996320 4.465483 6.070783 6.177250 2.578428 6.947992 1.093703 2.155353 2.085011 3.324897 2.702476 4.476549 4.051206 4.782021 5.964213 5.659246 6.996695 6.474054 7.669969 7.439479 4.522606 4.666544 4.383317 5.461321 3.794103 6.861765 6.097808 6.517598 6.753893 0.000000 3.989523 5.829799 2.428205 3.401374 2.663913 4.436563 4.575629 3.528178 3.472632 5.072570 5.898357 4.174696 2.855855 4.378672 2.732067 2.155861 3.548710 1.081366 3.404966 2.147602 3.868885 3.399366 2.638654 2.869065 3.423004 3.768884 4.209897 4.357757 3.057800 3.997409 5.683443 5.868247 4.466718 6.545534 6.510795 5.951972 4.949736 3.639520 0.000000 8.044816 10.049413 4.097859 4.292532 5.247541 3.907404 7.097635 6.841628 6.097479 6.904535 8.436711 7.971026 4.654715 8.488155 2.722280 2.155980 3.197724 3.402598 1.084338 3.866002 2.155979 3.404959 6.063930 6.066786 7.230892 7.247827 8.245511 8.256629 6.367228 6.629612 6.915578 7.858088 6.117604 9.240712 8.545952 8.749950 8.614946 2.546170 4.301145 0.000000 8.792498 10.643375 5.822236 5.775832 4.516265 5.871235 8.758689 8.184024 7.528377 8.861179 10.062290 9.017243 6.216637 9.311123 4.671953 3.390480 5.232494 3.871586 2.149054 3.383755 1.084006 2.146432 5.667127 5.903143 6.858473 7.262705 8.055991 8.235974 7.734110 7.865456 9.011227 9.818036 8.100378 10.896944 10.304342 10.166361 9.636292 4.764868 4.952878 2.481300 0.000000 7.707867 9.261843 6.080968 6.085213 2.579206 6.835480 8.654972 7.728966 7.318053 9.102779 9.881972 8.181739 6.335383 8.217008 5.396043 3.871218 6.116523 3.398350 3.410978 2.143224 2.166330 1.083500 3.847099 4.391571 4.912310 5.768118 6.172003 6.536973 7.340299 7.507561 9.482574 10.000509 8.426166 10.666581 10.339074 9.779258 8.772215 5.843544 4.282715 4.310154 2.493504 0.000000 5.828777 6.393893 4.441575 3.651496 2.681466 7.029180 5.802124 4.947429 4.310128 6.770107 6.654642 5.113233 3.887835 5.485886 4.695066 3.826781 5.973610 2.930584 4.466269 2.741609 4.364202 3.581695 2.153923 1.083252 3.404931 2.158481 3.876557 3.406415 5.100110 4.056925 7.147701 7.680783 6.527222 7.521948 7.136901 6.269735 5.351367 5.079177 2.952374 5.370828 5.226155 4.015424 0.000000 4.147315 5.202870 6.158624 6.868729 2.575593 7.675041 7.315055 5.857869 6.370240 8.148171 8.295225 5.473427 6.369797 4.774926 6.531870 5.623450 7.073151 4.253184 6.422870 3.769376 6.091778 4.862713 2.141477 3.400114 1.083724 3.873927 2.166633 3.409668 5.530383 6.528083 8.978154 8.670163 7.694698 8.709598 9.176780 8.005235 6.110238 7.454929 3.846777 7.485283 6.977801 4.956651 4.287589 0.000000 5.612666 5.005899 5.422681 4.509441 4.570894 8.504049 5.368944 4.571082 4.109405 6.718193 5.698800 4.144949 4.514976 4.592224 6.216112 5.802151 7.465766 4.880673 6.703406 4.985632 6.795946 6.011609 3.384129 2.143620 3.874933 1.084530 3.396949 2.155273 5.160729 3.399011 7.146417 7.463347 6.838873 6.483912 6.272872 4.968657 3.913295 6.580981 4.397738 7.532750 7.686588 6.400746 2.477965 4.958395 0.000000 3.841328 3.344553 6.912676 7.372551 4.519057 9.059893 6.984817 5.551549 6.245374 8.115195 7.555962 4.585439 6.782465 3.714550 7.712387 7.130577 8.386185 5.785624 8.153313 5.628780 8.029124 6.864770 3.383357 3.877162 2.145705 3.396351 1.083869 2.153489 5.595769 6.148385 8.987765 8.487261 7.972173 7.835490 8.528914 7.037017 4.901456 8.563443 5.054321 9.176058 8.983608 7.040509 4.960369 2.492028 4.296202 0.000000 4.677277 3.187558 6.592761 6.393996 5.252961 9.418712 6.029653 4.903769 5.205412 7.424057 6.230974 3.819491 5.987576 3.592674 7.577335 7.200305 8.550822 6.027849 8.264764 6.085322 8.307890 7.307957 3.862157 3.402296 3.400837 2.154294 2.152654 1.083425 5.410657 4.713579 8.117250 7.885047 7.565335 6.661446 7.084926 5.453150 3.600513 8.193788 5.273075 9.194094 9.269679 7.604317 4.301824 4.307195 2.485569 2.482780 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.353,-.2827,2.2914;4.6374,-.9024,.5655;-1.3252,1.8764,.0758;-1.583,1.6344,-2.1518;-1.7067,-3.1199,.2298;-3.2949,2.7327,2.6037;1.4226,3.0662,-.6997;1.5174,1.7013,-.0532;.6163,1.8989,-1.2802;.7306,4.1669,.0814;2.5534,3.5766,-1.5733;2.7152,.8557,-.1652;-.8523,1.792,-1.1965;3.1565,.0119,.7656;-2.7434,1.7127,.254;-3.1735,.2514,.175;-3.0349,2.2905,1.5724;-2.2209,-.7553,.2876;-4.5188,-.0602,-.0258;-2.6174,-2.0835,.1475;-4.9038,-1.3967,-.1141;-3.9561,-2.416,-.0389;-.4285,-2.9369,-.2911;-.2255,-2.3509,-1.5406;.6386,-3.419,.4593;1.0733,-2.241,-2.0326;1.9325,-3.3102,-.0488;2.1547,-2.7191,-1.2917;.9717,1.6137,.877;.9821,1.5187,-2.2257;.2573,4.8792,-.6021;1.4738,4.7118,.6718;-.0293,3.7868,.763;3.3501,3.9955,-.9502;2.184,4.3716,-2.228;2.9868,2.8008,-2.2065;3.3054,.923,-1.0718;-3.2825,2.2961,-.4978;-1.1785,-.5182,.4505;-5.2547,.7306,-.1201;-5.947,-1.6475,-.269;-4.2371,-3.4577,-.1378;-1.0679,-1.9804,-2.112;.4479,-3.8641,1.4288;1.2364,-1.7809,-3.0011;2.7675,-3.6753,.538;3.1631,-2.6236,-1.676; 0.1928959 0.1384702 0.1003202 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= 746 RedAO= T EigKep= 1.03D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.05D-07 NBFU= 744 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= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97149472926 -2050.97149473 1 2.043993392801e+03 -1.072279971375e+04 3.675662066805e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14497 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= 770000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 6.87D-14 1.00D-09 XBig12= 3.51D+02 5.24D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 6.87D-14 1.00D-09 XBig12= 6.17D+01 8.72D-01. 141 vectors produced by pass 2 Test12= 6.87D-14 1.00D-09 XBig12= 1.38D+00 6.89D-02. 141 vectors produced by pass 3 Test12= 6.87D-14 1.00D-09 XBig12= 6.45D-03 6.71D-03. 141 vectors produced by pass 4 Test12= 6.87D-14 1.00D-09 XBig12= 1.81D-05 2.82D-04. 131 vectors produced by pass 5 Test12= 6.87D-14 1.00D-09 XBig12= 3.19D-08 9.95D-06. 56 vectors produced by pass 6 Test12= 6.87D-14 1.00D-09 XBig12= 4.93D-11 6.18D-07. 3 vectors produced by pass 7 Test12= 6.87D-14 1.00D-09 XBig12= 6.82D-14 2.09D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 895 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 397.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 462.132 -32.629 382.516 -1.362 -22.771 348.848 499.010 -34.723 420.067 5.574 -31.028 423.413 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT100111.200S Tue Oct 8 02:30:01 2024 -101.57239 -101.57098 -19.19408 -19.17161 -19.13301 -14.33637 -10.32618 -10.29400 -10.28836 -10.24805 -10.24121 -10.23562 -10.21162 -10.20803 -10.20292 -10.20244 -10.20189 -10.18661 -10.18579 -10.18333 -10.18215 -10.17985 -10.17869 -10.17862 -10.17703 -10.17342 -10.16404 -10.16119 -9.48697 -9.48553 -7.25175 -7.25040 -7.24161 -7.24139 -7.24011 -7.23997 -1.13567 -1.08874 -1.04715 -0.93666 -0.92379 -0.89766 -0.88007 -0.86126 -0.84312 -0.81674 -0.77520 -0.77104 -0.75817 -0.75483 -0.74064 -0.72942 -0.69616 -0.67343 -0.64694 -0.63090 -0.61695 -0.60257 -0.59480 -0.58355 -0.56536 -0.55959 -0.54242 -0.52047 -0.50943 -0.50412 -0.49546 -0.49017 -0.48861 -0.48544 -0.47811 -0.47103 -0.45851 -0.44704 -0.44251 -0.44072 -0.43036 -0.42895 -0.42096 -0.41606 -0.41365 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2.62443 2.62698 2.63311 2.64117 2.65274 2.65862 2.66471 2.67073 2.68479 2.70065 2.71879 2.72278 2.72634 2.72957 2.73399 2.74852 2.74873 2.75808 2.76209 2.77161 2.77518 2.77728 2.78507 2.79844 2.80418 2.81008 2.81888 2.82687 2.83245 2.83846 2.84318 2.85121 2.85572 2.86386 2.86666 2.87990 2.89138 2.89622 2.90080 2.90741 2.91848 2.92861 2.94500 2.94908 2.96026 2.96672 2.97336 2.98436 2.98708 3.00994 3.01614 3.01978 3.04180 3.05084 3.07438 3.08610 3.10482 3.10660 3.10950 3.11730 3.13953 3.14605 3.15808 3.17196 3.17486 3.18395 3.19030 3.20557 3.22422 3.23741 3.23862 3.26864 3.28043 3.30803 3.34810 3.36121 3.36577 3.37584 3.38932 3.40977 3.42982 3.46364 3.46991 3.53383 3.54954 3.56147 3.57609 3.60081 3.62200 3.65215 3.65310 3.68869 3.71079 3.71415 3.73424 3.79179 3.81320 3.83083 3.84157 3.85471 3.89844 3.96994 3.98251 3.99858 4.01914 4.02733 4.04012 4.08019 4.10739 4.14448 4.16335 4.16961 4.17420 4.19101 4.23208 4.24542 4.31307 4.32646 4.53711 4.56250 4.63329 4.84326 4.85351 5.12315 5.14557 5.16235 5.25189 5.43240 5.44444 5.66632 5.87977 5.90170 9.79954 9.82619 23.53828 23.59685 23.63083 23.77097 23.80011 23.86962 23.89489 23.94817 23.95833 23.96663 23.97115 23.98926 23.99620 24.01622 24.07169 24.07867 24.09300 24.10287 24.18319 24.18819 24.19784 24.35442 25.96767 25.98952 26.04466 26.15036 26.63601 26.69958 35.88102 49.93534 49.98419 50.02769 215.79832 215.82911 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 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060472 0.072924 0.149588 -0.228422 -0.024125 -0.319700 0.411696 0.208817 0.019233 -0.500838 -0.501090 -1.716642 -0.580472 0.883979 0.615521 0.970816 -0.518820 0.755623 -0.543105 -1.114850 -0.219979 -0.399570 -0.504208 0.151054 -0.070720 -0.121716 -0.294083 -0.006533 0.196811 0.204346 0.165060 0.163788 0.158939 0.173419 0.169737 0.152039 0.195471 0.255046 0.202660 0.158809 0.169418 0.164783 0.176983 0.160093 0.162161 0.173599 0.161988 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C 0.060472 0.072924 0.149588 -0.228422 -0.024125 -0.319700 0.411696 0.405627 0.223578 -0.013052 -0.005894 -1.521171 -0.580472 0.883979 0.870567 0.970816 -0.518820 0.958284 -0.384296 -1.114850 -0.050561 -0.234787 -0.504208 0.328037 0.089373 0.040445 -0.120483 0.155455 0.00000 8.41877944e-01 6.45090089e-01 -1.71940076e+00 4.62132397e+02 -3.26288523e+01 3.82516139e+02 -1.36194766e+00 -2.27711573e+01 3.48848238e+02 -8.5724 -0.0011 -0.0010 0.0019 1.8856 7.7601 16.9152 21.8231 25.4851 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6635 21.4448 24.9416 30.0489 38.5199 45.7592 58.8114 68.3233 78.2187 79.2670 91.6339 105.7048 131.8972 153.8783 171.9566 192.1386 217.7984 223.0503 230.2457 236.6961 238.8740 273.8535 302.2826 307.8854 316.5814 328.6479 349.7161 387.4682 397.2380 412.1335 421.0490 433.4088 438.2611 467.7707 477.2397 493.1953 501.5408 526.1715 560.1155 581.2793 583.7399 625.3690 634.1025 643.0900 654.4304 665.4893 702.0666 710.2037 721.6397 757.6235 767.2784 790.6182 801.7968 823.7781 838.6728 847.6692 859.7838 890.0131 908.0111 917.0133 922.6934 925.3686 952.5536 967.8173 981.3830 985.2406 997.1828 997.6825 1003.9496 1009.3340 1015.1054 1015.4406 1022.9662 1042.3571 1049.3094 1074.9736 1099.5281 1105.7509 1107.4775 1127.8302 1152.1549 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Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 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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 Cypermethrin CONF2 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2952.2329439132 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0607656397 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929429 0.000000 4.806245 6.596557 0.000000 6.237809 7.246615 2.255533 0.000000 5.364783 6.728873 5.013234 5.318868 0.000000 6.410074 8.960484 3.317096 5.172187 6.512291 0.000000 4.585603 5.261741 3.093030 3.632114 6.994521 5.768714 0.000000 3.183084 4.110570 2.850883 3.744503 5.806772 5.592965 1.513210 0.000000 4.531251 5.236747 2.368240 2.380494 5.732752 5.574701 1.532830 1.535093 0.000000 5.226395 6.418349 3.077722 4.093152 7.684999 4.962236 1.516720 2.591560 2.647789 0.000000 5.465395 5.383214 4.544610 4.606211 8.138938 7.236182 1.517414 2.626905 2.579343 2.531611 0.000000 2.731699 2.705466 4.174327 4.798773 5.959376 6.878362 2.615946 1.470540 2.595602 3.868300 3.067970 0.000000 5.171436 6.364059 1.359954 1.213066 5.185611 4.614386 2.654283 2.632608 1.474839 3.127095 3.863370 3.829803 0.000000 1.749441 1.751894 4.902837 5.797159 5.809066 7.238923 3.805595 2.492255 3.768135 4.859748 4.305980 1.331574 4.805081 0.000000 5.840068 7.836640 1.438763 2.672194 4.942561 2.620210 4.482960 4.271909 3.698138 4.256991 5.905068 5.541414 2.384667 6.161459 0.000000 5.941896 7.905295 2.463113 3.139504 3.676904 3.474171 5.460005 4.915138 4.381135 5.530087 6.849158 5.929385 3.105228 6.361942 1.525314 0.000000 6.013959 8.370969 2.309648 4.050741 5.730518 1.151768 5.062911 4.869625 4.649953 4.463525 6.540555 6.175928 3.560790 6.646526 1.468714 2.475881 0.000000 5.015929 6.865586 2.788097 3.473992 2.420525 4.322427 5.371569 4.486249 4.189628 5.743020 6.709928 5.212118 3.250323 5.452871 2.522911 1.390449 3.404427 0.000000 7.255381 9.213868 3.736332 4.001291 4.163502 4.026421 6.747443 6.288026 5.637444 6.740631 8.101684 7.293101 4.271350 7.716304 2.524537 1.395467 3.206574 2.421049 0.000000 5.704728 7.362191 4.166052 4.492121 1.382107 5.448600 6.599823 5.609030 5.324870 7.090868 7.857135 6.096959 4.465531 6.173323 3.799741 2.400310 4.619145 1.393136 2.781912 0.000000 7.725882 9.578205 4.853463 4.936303 3.648223 5.198676 7.764206 7.129748 6.533930 7.920744 9.081465 7.945166 5.268203 8.229616 3.804042 2.407024 4.464581 2.787582 1.393602 2.401687 0.000000 7.055892 8.746678 5.035829 5.147905 2.372212 5.824838 7.708436 6.849153 6.408221 8.081663 8.979890 7.431392 5.355390 7.558433 4.312991 2.787986 5.059225 2.423844 2.422062 1.391901 1.393889 0.000000 4.631481 5.525990 4.909845 5.068697 1.392297 6.981349 6.295234 5.035453 5.045264 7.207321 7.277448 4.927693 4.833355 4.760642 5.222460 4.232813 6.131150 2.882161 5.007573 2.389901 4.736245 3.574699 0.000000 5.060661 5.493792 4.657503 4.254283 2.432988 7.241446 5.724312 4.655124 4.340176 6.784266 6.546645 4.563050 4.204116 4.726395 5.106168 4.290156 6.255067 3.141660 5.096474 2.939730 4.983182 4.021971 1.394944 0.000000 4.016465 4.726004 5.660871 6.106616 2.375419 7.610117 6.634428 5.220406 5.595243 7.595852 7.532371 4.793236 5.667358 4.266649 6.149355 5.299465 6.879823 3.911757 6.173789 3.533032 5.927693 4.729210 1.390807 2.426368 0.000000 4.916235 4.609197 5.210658 4.699853 3.690405 8.081644 5.483085 4.433562 4.232416 6.756234 6.020436 3.971392 4.546589 4.152658 5.952058 5.396305 7.099810 4.294484 6.328841 4.289335 6.333987 5.412921 2.402624 1.393209 2.790415 0.000000 3.849555 3.673089 6.126117 6.421122 3.654774 8.418876 6.429785 5.028681 5.512140 7.574185 7.080811 4.240359 5.924907 3.632833 6.869149 6.229406 7.659694 4.887909 7.223705 4.716409 7.099382 5.956068 2.402587 2.793332 1.394313 2.411847 0.000000 4.337584 3.593596 5.924439 5.802020 4.169618 8.636809 5.861441 4.634697 4.867555 7.164548 6.314637 3.789781 5.422275 3.562949 6.783930 6.274095 7.760893 5.049467 7.294353 5.024713 7.277242 6.245200 2.778782 2.421314 2.419616 1.395301 1.394173 0.000000 2.739497 4.457072 2.446739 3.962446 5.477122 4.736802 2.190708 1.082075 2.204846 2.685151 3.515553 2.168146 2.767322 2.711386 3.768289 4.419363 4.122405 4.018988 5.810519 5.204071 6.675775 6.431130 4.902269 4.795382 5.060944 4.830549 5.101448 4.987610 0.000000 5.052649 5.197530 3.278473 2.568766 5.897030 6.564258 2.217568 2.244934 1.082766 3.521246 2.670199 2.772951 2.121048 3.993329 4.479504 4.963672 5.581906 4.663399 6.131223 5.618133 6.899395 6.681949 5.058104 4.111091 5.631006 3.765685 5.381501 4.495152 3.104238 0.000000 6.277759 7.346852 3.461258 4.039456 8.278561 5.244330 2.157417 3.462406 3.077483 1.094853 2.812863 4.735133 3.333970 5.828141 4.445694 5.812997 4.718961 6.219420 6.894991 7.569979 8.140127 8.443281 7.852266 7.306712 8.374520 7.308133 8.377299 7.861973 3.655420 3.801926 0.000000 5.323626 6.445055 4.028464 5.175660 8.464363 5.512697 2.142798 3.096837 3.529567 1.094436 2.737619 4.136583 4.174483 4.992927 5.191751 6.460579 5.196355 6.609673 7.692183 7.949091 8.865934 8.988501 7.940241 7.593633 8.176315 7.470898 8.067319 7.716048 3.145233 4.339746 1.769434 0.000000 4.957097 6.618643 2.408534 3.942481 7.127446 3.894068 2.183257 2.721741 2.855807 1.089234 3.488943 4.121386 2.914820 4.939607 3.453653 4.767699 3.453671 5.065606 5.964681 6.444963 7.169302 7.384929 6.817510 6.558689 7.243097 6.735355 7.407803 7.163748 2.395337 3.885841 1.771697 1.767245 0.000000 5.459469 5.286251 5.234604 5.599500 8.808637 7.640738 2.154478 3.070294 3.460960 2.820483 1.094699 3.298194 4.751419 4.341789 6.617576 7.605351 7.073798 7.425566 8.900703 8.588922 9.894521 9.763053 7.922767 7.308227 8.019613 6.726730 7.496397 6.828793 3.829999 3.656402 3.235337 2.581523 3.794560 0.000000 6.489692 6.452748 4.883337 4.657056 8.792008 7.486585 2.149282 3.507728 3.077321 2.736306 1.094129 4.110841 4.115454 5.377218 6.124463 7.173035 6.783094 7.212244 8.331689 8.388274 9.379629 9.410756 7.999366 7.174219 8.384685 6.707999 7.988868 7.152317 4.326293 3.095743 2.571604 3.004790 3.766454 1.770292 0.000000 5.490135 4.911455 4.965568 4.716693 7.938459 7.912219 2.188142 2.829286 2.700174 3.491616 1.091203 2.832738 4.095934 4.079287 6.330415 7.079595 7.127565 6.781434 8.323181 7.797729 9.179288 8.950803 6.946540 6.107572 7.162895 5.395474 6.565979 5.656774 3.870217 2.379778 3.787396 3.771717 4.345951 1.771348 1.764201 0.000000 3.697556 2.790533 4.864978 5.056595 6.569584 7.768386 2.876942 2.200023 2.868277 4.299082 2.803330 1.083822 4.249327 2.056274 6.242544 6.631806 7.004349 5.933373 7.954762 6.753089 8.584221 8.058767 5.426768 4.837873 5.320600 3.989453 4.566318 3.825902 3.117864 2.661625 5.016296 4.555171 4.763195 3.075280 3.806206 2.217062 0.000000 6.796256 8.607354 2.082376 2.462080 5.687293 3.132077 4.771934 4.857008 3.996320 4.465483 6.070783 6.177250 2.578428 6.947992 1.093703 2.155353 2.085011 3.324897 2.702476 4.476549 4.051206 4.782021 5.964213 5.659246 6.996695 6.474054 7.669969 7.439479 4.522606 4.666544 4.383317 5.461321 3.794103 6.861765 6.097808 6.517598 6.753893 0.000000 3.989523 5.829799 2.428205 3.401374 2.663913 4.436563 4.575629 3.528178 3.472632 5.072570 5.898357 4.174696 2.855855 4.378672 2.732067 2.155861 3.548710 1.081366 3.404966 2.147602 3.868885 3.399366 2.638654 2.869065 3.423004 3.768884 4.209897 4.357757 3.057800 3.997409 5.683443 5.868247 4.466718 6.545534 6.510795 5.951972 4.949736 3.639520 0.000000 8.044816 10.049413 4.097859 4.292532 5.247541 3.907404 7.097635 6.841628 6.097479 6.904535 8.436711 7.971026 4.654715 8.488155 2.722280 2.155980 3.197724 3.402598 1.084338 3.866002 2.155979 3.404959 6.063930 6.066786 7.230892 7.247827 8.245511 8.256629 6.367228 6.629612 6.915578 7.858088 6.117604 9.240712 8.545952 8.749950 8.614946 2.546170 4.301145 0.000000 8.792498 10.643375 5.822236 5.775832 4.516265 5.871235 8.758689 8.184024 7.528377 8.861179 10.062290 9.017243 6.216637 9.311123 4.671953 3.390480 5.232494 3.871586 2.149054 3.383755 1.084006 2.146432 5.667127 5.903143 6.858473 7.262705 8.055991 8.235974 7.734110 7.865456 9.011227 9.818036 8.100378 10.896944 10.304342 10.166361 9.636292 4.764868 4.952878 2.481300 0.000000 7.707867 9.261843 6.080968 6.085213 2.579206 6.835480 8.654972 7.728966 7.318053 9.102779 9.881972 8.181739 6.335383 8.217008 5.396043 3.871218 6.116523 3.398350 3.410978 2.143224 2.166330 1.083500 3.847099 4.391571 4.912310 5.768118 6.172003 6.536973 7.340299 7.507561 9.482574 10.000509 8.426166 10.666581 10.339074 9.779258 8.772215 5.843544 4.282715 4.310154 2.493504 0.000000 5.828777 6.393893 4.441575 3.651496 2.681466 7.029180 5.802124 4.947429 4.310128 6.770107 6.654642 5.113233 3.887835 5.485886 4.695066 3.826781 5.973610 2.930584 4.466269 2.741609 4.364202 3.581695 2.153923 1.083252 3.404931 2.158481 3.876557 3.406415 5.100110 4.056925 7.147701 7.680783 6.527222 7.521948 7.136901 6.269735 5.351367 5.079177 2.952374 5.370828 5.226155 4.015424 0.000000 4.147315 5.202870 6.158624 6.868729 2.575593 7.675041 7.315055 5.857869 6.370240 8.148171 8.295225 5.473427 6.369797 4.774926 6.531870 5.623450 7.073151 4.253184 6.422870 3.769376 6.091778 4.862713 2.141477 3.400114 1.083724 3.873927 2.166633 3.409668 5.530383 6.528083 8.978154 8.670163 7.694698 8.709598 9.176780 8.005235 6.110238 7.454929 3.846777 7.485283 6.977801 4.956651 4.287589 0.000000 5.612666 5.005899 5.422681 4.509441 4.570894 8.504049 5.368944 4.571082 4.109405 6.718193 5.698800 4.144949 4.514976 4.592224 6.216112 5.802151 7.465766 4.880673 6.703406 4.985632 6.795946 6.011609 3.384129 2.143620 3.874933 1.084530 3.396949 2.155273 5.160729 3.399011 7.146417 7.463347 6.838873 6.483912 6.272872 4.968657 3.913295 6.580981 4.397738 7.532750 7.686588 6.400746 2.477965 4.958395 0.000000 3.841328 3.344553 6.912676 7.372551 4.519057 9.059893 6.984817 5.551549 6.245374 8.115195 7.555962 4.585439 6.782465 3.714550 7.712387 7.130577 8.386185 5.785624 8.153313 5.628780 8.029124 6.864770 3.383357 3.877162 2.145705 3.396351 1.083869 2.153489 5.595769 6.148385 8.987765 8.487261 7.972173 7.835490 8.528914 7.037017 4.901456 8.563443 5.054321 9.176058 8.983608 7.040509 4.960369 2.492028 4.296202 0.000000 4.677277 3.187558 6.592761 6.393996 5.252961 9.418712 6.029653 4.903769 5.205412 7.424057 6.230974 3.819491 5.987576 3.592674 7.577335 7.200305 8.550822 6.027849 8.264764 6.085322 8.307890 7.307957 3.862157 3.402296 3.400837 2.154294 2.152654 1.083425 5.410657 4.713579 8.117250 7.885047 7.565335 6.661446 7.084926 5.453150 3.600513 8.193788 5.273075 9.194094 9.269679 7.604317 4.301824 4.307195 2.485569 2.482780 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.353,-.2827,2.2914;4.6374,-.9024,.5655;-1.3252,1.8764,.0758;-1.583,1.6344,-2.1518;-1.7067,-3.1199,.2298;-3.2949,2.7327,2.6037;1.4226,3.0662,-.6997;1.5174,1.7013,-.0532;.6163,1.8989,-1.2802;.7306,4.1669,.0814;2.5534,3.5766,-1.5733;2.7152,.8557,-.1652;-.8523,1.792,-1.1965;3.1565,.0119,.7656;-2.7434,1.7127,.254;-3.1735,.2514,.175;-3.0349,2.2905,1.5724;-2.2209,-.7553,.2876;-4.5188,-.0602,-.0258;-2.6174,-2.0835,.1475;-4.9038,-1.3967,-.1141;-3.9561,-2.416,-.0389;-.4285,-2.9369,-.2911;-.2255,-2.3509,-1.5406;.6386,-3.419,.4593;1.0733,-2.241,-2.0326;1.9325,-3.3102,-.0488;2.1547,-2.7191,-1.2917;.9717,1.6137,.877;.9821,1.5187,-2.2257;.2573,4.8792,-.6021;1.4738,4.7118,.6718;-.0293,3.7868,.763;3.3501,3.9955,-.9502;2.184,4.3716,-2.228;2.9868,2.8008,-2.2065;3.3054,.923,-1.0718;-3.2825,2.2961,-.4978;-1.1785,-.5182,.4505;-5.2547,.7306,-.1201;-5.947,-1.6475,-.269;-4.2371,-3.4577,-.1378;-1.0679,-1.9804,-2.112;.4479,-3.8641,1.4288;1.2364,-1.7809,-3.0011;2.7675,-3.6753,.538;3.1631,-2.6236,-1.676; 0.1928959 0.1384702 0.1003202 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= 746 RedAO= T EigKep= 1.03D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.05D-07 NBFU= 744 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= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97149472940 -2050.97149472928 0.000000000121 -2050.97149473 2 2.043993392519e+03 -1.072279971433e+04 3.675662067663e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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. PT1137.800S Tue Oct 8 02:32:28 2024 -101.57239 -101.57098 -19.19408 -19.17161 -19.13301 -14.33637 -10.32618 -10.29400 -10.28836 -10.24805 -10.24121 -10.23562 -10.21162 -10.20803 -10.20292 -10.20244 -10.20189 -10.18661 -10.18579 -10.18333 -10.18215 -10.17985 -10.17869 -10.17862 -10.17703 -10.17342 -10.16404 -10.16119 -9.48697 -9.48553 -7.25175 -7.25040 -7.24161 -7.24139 -7.24011 -7.23997 -1.13567 -1.08874 -1.04715 -0.93666 -0.92379 -0.89766 -0.88007 -0.86126 -0.84312 -0.81674 -0.77520 -0.77104 -0.75817 -0.75483 -0.74064 -0.72942 -0.69616 -0.67343 -0.64694 -0.63090 -0.61695 -0.60257 -0.59480 -0.58355 -0.56536 -0.55959 -0.54242 -0.52047 -0.50943 -0.50412 -0.49546 -0.49017 -0.48861 -0.48544 -0.47811 -0.47103 -0.45851 -0.44704 -0.44251 -0.44072 -0.43036 -0.42895 -0.42096 -0.41606 -0.41365 -0.40587 -0.40248 -0.39704 -0.39352 -0.38752 -0.38495 -0.38179 -0.37576 -0.37231 -0.36795 -0.36455 -0.36115 -0.35228 -0.35068 -0.34552 -0.33873 -0.33577 -0.33538 -0.33184 -0.32191 -0.30993 -0.29198 -0.27231 -0.26340 -0.26233 -0.24597 -0.23270 -0.04165 -0.03517 -0.02702 -0.01914 -0.01819 -0.01197 -0.00771 -0.00206 0.00277 0.00823 0.01362 0.01704 0.01788 0.01996 0.02698 0.02912 0.03512 0.03650 0.03946 0.04417 0.04757 0.05066 0.05392 0.05537 0.06012 0.06385 0.06626 0.06923 0.07363 0.07642 0.08159 0.08580 0.08654 0.08985 0.09237 0.09438 0.09758 0.09819 0.10137 0.10676 0.11038 0.11373 0.11475 0.11866 0.11922 0.12014 0.12450 0.12503 0.12850 0.13296 0.13525 0.13874 0.14035 0.14063 0.14204 0.14871 0.14946 0.15195 0.15418 0.15736 0.15906 0.16142 0.16363 0.16650 0.17036 0.17075 0.17209 0.17754 0.17970 0.18190 0.18268 0.18682 0.18794 0.19124 0.19313 0.19674 0.19753 0.20056 0.20421 0.20692 0.20874 0.21053 0.21313 0.21399 0.21828 0.21946 0.22034 0.22321 0.22551 0.22652 0.22810 0.23074 0.23183 0.23580 0.23673 0.23858 0.24143 0.24380 0.24501 0.24727 0.24973 0.25212 0.25422 0.25693 0.25806 0.26146 0.26386 0.26661 0.26838 0.26897 0.26941 0.27133 0.27549 0.27739 0.28184 0.28311 0.28577 0.28731 0.29008 0.29349 0.29664 0.29844 0.30354 0.30471 0.30792 0.30878 0.31398 0.31503 0.31922 0.32365 0.32563 0.32934 0.33130 0.33877 0.34182 0.34357 0.34744 0.35161 0.35518 0.35548 0.35745 0.36012 0.36233 0.36886 0.37084 0.37445 0.37729 0.37995 0.38271 0.38770 0.39419 0.39485 0.39770 0.40257 0.41388 0.41917 0.42160 0.43361 0.44234 0.44890 0.45268 0.46117 0.46522 0.46943 0.47184 0.48123 0.48373 0.49023 0.49381 0.49856 0.51292 0.51748 0.52310 0.52624 0.53176 0.53322 0.54076 0.55156 0.55413 0.56178 0.56488 0.56772 0.57275 0.57743 0.58212 0.58416 0.58820 0.59292 0.60178 0.60803 0.61103 0.61805 0.62407 0.62947 0.63176 0.63636 0.63869 0.64345 0.64741 0.64995 0.65440 0.66177 0.66483 0.66782 0.66909 0.67658 0.68077 0.68301 0.68427 0.68678 0.69299 0.69601 0.69716 0.70158 0.70478 0.70738 0.71436 0.71665 0.72274 0.72367 0.72686 0.72898 0.73496 0.74006 0.74272 0.74537 0.75183 0.75848 0.75987 0.76369 0.76762 0.77395 0.77549 0.78417 0.78951 0.79328 0.79591 0.80357 0.80599 0.80709 0.80992 0.81225 0.82139 0.82804 0.83286 0.83395 0.84117 0.84216 0.85099 0.85578 0.85854 0.86518 0.87498 0.87944 0.88661 0.89171 0.90084 0.90231 0.90576 0.91158 0.92068 0.92624 0.93043 0.93324 0.93651 0.94189 0.94864 0.95246 0.95264 0.96291 0.96862 0.97099 0.97304 0.98888 0.99016 0.99596 1.00340 1.00977 1.01495 1.01730 1.02243 1.03413 1.03997 1.04540 1.05422 1.05489 1.06337 1.07506 1.07713 1.08443 1.09297 1.09389 1.09960 1.11084 1.11593 1.12403 1.12727 1.13896 1.14579 1.15318 1.16373 1.17172 1.17597 1.19588 1.19977 1.20854 1.21834 1.22486 1.23178 1.24569 1.25918 1.26971 1.28378 1.29190 1.30918 1.31239 1.32116 1.32664 1.34013 1.34593 1.35992 1.37036 1.37685 1.38453 1.39676 1.40752 1.41962 1.43376 1.44964 1.45712 1.46594 1.47216 1.48051 1.48520 1.49637 1.50656 1.50903 1.51582 1.52055 1.52731 1.53093 1.53446 1.54081 1.54739 1.55428 1.56600 1.57065 1.57576 1.58211 1.58570 1.59285 1.59875 1.60766 1.61071 1.61406 1.61935 1.63178 1.63675 1.65360 1.65937 1.66445 1.67347 1.67400 1.67836 1.68452 1.69148 1.69700 1.70787 1.71276 1.71973 1.72148 1.72646 1.73596 1.74192 1.75635 1.76296 1.76718 1.77625 1.77866 1.78607 1.80405 1.81475 1.81550 1.82293 1.82660 1.83158 1.84723 1.85113 1.86054 1.86627 1.86833 1.89552 1.89936 1.91251 1.91420 1.92335 1.92432 1.92847 1.93391 1.94227 1.94980 1.95374 1.96333 1.97304 1.98084 1.98672 1.98888 2.00157 2.00457 2.01155 2.01720 2.02107 2.02866 2.03758 2.04256 2.04751 2.05859 2.06904 2.07824 2.08563 2.09271 2.09559 2.10761 2.11248 2.12096 2.12225 2.13322 2.14401 2.16780 2.19024 2.20014 2.21262 2.22803 2.23732 2.24633 2.25204 2.27254 2.27401 2.28886 2.31046 2.31897 2.32621 2.33765 2.34346 2.34617 2.35753 2.37455 2.38875 2.40743 2.41383 2.42358 2.42755 2.45392 2.45845 2.46004 2.47836 2.48746 2.49225 2.50180 2.51347 2.51767 2.52903 2.53993 2.54340 2.56356 2.58083 2.60421 2.62187 2.62443 2.62698 2.63311 2.64117 2.65274 2.65862 2.66471 2.67073 2.68479 2.70065 2.71879 2.72278 2.72634 2.72957 2.73399 2.74852 2.74873 2.75808 2.76209 2.77161 2.77518 2.77728 2.78507 2.79844 2.80418 2.81008 2.81888 2.82687 2.83245 2.83846 2.84318 2.85121 2.85572 2.86386 2.86666 2.87990 2.89138 2.89622 2.90080 2.90741 2.91848 2.92861 2.94500 2.94908 2.96026 2.96672 2.97336 2.98436 2.98708 3.00994 3.01614 3.01978 3.04180 3.05084 3.07438 3.08610 3.10482 3.10660 3.10950 3.11730 3.13953 3.14605 3.15808 3.17196 3.17486 3.18395 3.19030 3.20557 3.22422 3.23741 3.23862 3.26864 3.28043 3.30803 3.34810 3.36121 3.36577 3.37584 3.38932 3.40977 3.42982 3.46364 3.46991 3.53383 3.54954 3.56147 3.57609 3.60081 3.62200 3.65215 3.65310 3.68869 3.71079 3.71415 3.73424 3.79179 3.81320 3.83083 3.84157 3.85471 3.89844 3.96994 3.98251 3.99858 4.01914 4.02733 4.04012 4.08019 4.10739 4.14448 4.16335 4.16961 4.17420 4.19101 4.23208 4.24542 4.31307 4.32646 4.53711 4.56250 4.63329 4.84326 4.85351 5.12315 5.14557 5.16235 5.25189 5.43240 5.44444 5.66632 5.87977 5.90170 9.79954 9.82619 23.53828 23.59685 23.63083 23.77097 23.80011 23.86962 23.89489 23.94817 23.95833 23.96663 23.97115 23.98926 23.99620 24.01622 24.07169 24.07867 24.09300 24.10287 24.18319 24.18819 24.19784 24.35442 25.96767 25.98952 26.04466 26.15036 26.63601 26.69958 35.88102 49.93534 49.98419 50.02769 215.79832 215.82911 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 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060472 0.072925 0.149588 -0.228422 -0.024125 -0.319700 0.411696 0.208817 0.019233 -0.500838 -0.501090 -1.716642 -0.580472 0.883979 0.615521 0.970816 -0.518820 0.755623 -0.543105 -1.114851 -0.219979 -0.399570 -0.504208 0.151054 -0.070720 -0.121716 -0.294083 -0.006532 0.196811 0.204346 0.165060 0.163787 0.158939 0.173419 0.169737 0.152039 0.195471 0.255046 0.202660 0.158809 0.169418 0.164783 0.176983 0.160093 0.162161 0.173599 0.161988 -0.00000 2.1398 1.6397 -4.3703 5.1349 -169.1909 -178.3426 -194.9667 12.4220 1.7539 -11.7830 11.6425 2.4908 -14.1333 12.4220 1.7539 -11.7830 -65.4540 49.0587 -26.8630 46.7311 -31.9799 -73.7781 78.4064 -42.6653 -22.6525 17.6949 -7402.4891 -5638.1946 -1883.0813 147.3337 155.0544 124.9329 -243.4320 102.0340 -122.6427 -2174.7674 -1832.7706 -1343.4860 -123.7195 149.1697 141.2244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES22 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction Cypermethrin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9714947 RMSD=2.458e-09 Dipole=-0.7258237,-0.9307323,-1.6395601 Quadrupole=3.6261412,7.478605,-11.1047461,9.8011602,-4.5340367,6.7307812 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.2756361525 -0.2202123793 2.4351384286 0 -4.7067680946 -0.2719803246 0.8015926216 0 1.7282935981 -1.5634107249 0.1407197903 0 1.8339432925 -1.4013619268 -2.1065022189 0 0.8927432241 3.3784280635 0.0284702757 0 3.9425406635 -1.7679381494 2.6021027131 0 -0.6767341951 -3.4221839214 -0.4316795855 0 -1.0747296954 -2.083501722 0.1508435337 0 -0.2004600947 -2.1327628881 -1.1100037363 0 0.2909063715 -4.2755409431 0.3657491145 0 -1.6828434543 -4.2407527814 -1.2192286355 0 -2.4452430931 -1.5582756254 0.0596382826 0 1.2004772707 -1.6717639721 -1.1079370776 0 -3.0417817527 -0.7904360716 0.969392617 0 3.0703054528 -1.053695764 0.2368193216 0 3.1298553722 0.4606028297 0.0637939998 0 3.5436156301 -1.4641018924 1.5652261681 0 1.9667597005 1.2142466787 0.1759460932 0 4.3507664472 1.0731599078 -0.2216498112 0 2.0236597729 2.5877859355 -0.0498406497 0 4.3966294021 2.4551088126 -0.3955482135 0 3.2336231322 3.2198766189 -0.321572803 0 -0.3219734279 2.8630258543 -0.4157310881 0 -0.4247495927 2.1711898038 -1.6226567459 0 -1.4444991669 3.1194126895 0.3643630321 0 -1.676075307 1.7233849202 -2.0406098794 0 -2.6919378378 2.6729166308 -0.0699708638 0 -2.8118144168 1.9719421989 -1.2691301284 0 -0.5311871565 -1.8115357764 1.046098823 0 -0.6835661991 -1.9091296828 -2.0528609629 0 0.8961859602 -4.8933918089 -0.3055180918 0 -0.2747489086 -4.9461892239 1.0200088703 0 0.9616414055 -3.6838763535 0.9874234779 0 -2.3295997377 -4.8002143682 -0.5357996657 0 -1.1571121134 -4.9618561444 -1.8522645069 0 -2.3154227217 -3.6312479202 -1.8665858826 0 -3.0358551604 -1.8197801608 -0.8106856596 0 3.7054295228 -1.5349899135 -0.512286758 0 1.0200067478 0.7442106138 0.4041493224 0 5.2522421147 0.4778194253 -0.3149269744 0 5.3410875947 2.9391297608 -0.6164343053 0 3.249718022 4.2906981474 -0.4860539305 0 0.4597589457 1.9798507675 -2.2180303615 0 -1.3302142785 3.6549479389 1.2995632341 0 -1.75991785 1.180119167 -2.9755104245 0 -3.5673645617 2.8616546583 0.5405849258 0 -3.7810412981 1.6142523522 -1.5954220203 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2756,-.2202,2.4351;-4.7068,-.272,.8016;1.7283,-1.5634,.1407;1.8339,-1.4014,-2.1065;.8927,3.3784,.0285;3.9425,-1.7679,2.6021;-.6767,-3.4222,-.4317;-1.0747,-2.0835,.1508;-.2005,-2.1328,-1.11;.2909,-4.2755,.3657;-1.6828,-4.2408,-1.2192;-2.4452,-1.5583,.0596;1.2005,-1.6718,-1.1079;-3.0418,-.7904,.9694;3.0703,-1.0537,.2368;3.1299,.4606,.0638;3.5436,-1.4641,1.5652;1.9668,1.2142,.1759;4.3508,1.0732,-.2217;2.0237,2.5878,-.0498;4.3966,2.4551,-.3955;3.2336,3.2199,-.3216;-.322,2.863,-.4157;-.4248,2.1712,-1.6227;-1.4445,3.1194,.3644;-1.6761,1.7234,-2.0406;-2.6919,2.6729,-.07;-2.8118,1.9719,-1.2691;-.5312,-1.8115,1.0461;-.6836,-1.9091,-2.0529;.8962,-4.8934,-.3055;-.2747,-4.9462,1.02;.9616,-3.6839,.9874;-2.3296,-4.8002,-.5358;-1.1571,-4.9619,-1.8523;-2.3154,-3.6312,-1.8666;-3.0359,-1.8198,-.8107;3.7054,-1.535,-.5123;1.02,.7442,.4041;5.2522,.4778,-.3149;5.3411,2.9391,-.6164;3.2497,4.2907,-.4861;.4598,1.9799,-2.218;-1.3302,3.6549,1.2996;-1.7599,1.1801,-2.9755;-3.5674,2.8617,.5406;-3.781,1.6143,-1.5954; 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 Cypermethrin CONF2 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 774 A 746 A 746 1194 774 108 108 2952.2329439132 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0607656397 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929429 0.000000 4.806245 6.596557 0.000000 6.237809 7.246615 2.255533 0.000000 5.364783 6.728873 5.013234 5.318868 0.000000 6.410074 8.960484 3.317096 5.172187 6.512291 0.000000 4.585603 5.261741 3.093030 3.632114 6.994521 5.768714 0.000000 3.183084 4.110570 2.850883 3.744503 5.806772 5.592965 1.513210 0.000000 4.531251 5.236747 2.368240 2.380494 5.732752 5.574701 1.532830 1.535093 0.000000 5.226395 6.418349 3.077722 4.093152 7.684999 4.962236 1.516720 2.591560 2.647789 0.000000 5.465395 5.383214 4.544610 4.606211 8.138938 7.236182 1.517414 2.626905 2.579343 2.531611 0.000000 2.731699 2.705466 4.174327 4.798773 5.959376 6.878362 2.615946 1.470540 2.595602 3.868300 3.067970 0.000000 5.171436 6.364059 1.359954 1.213066 5.185611 4.614386 2.654283 2.632608 1.474839 3.127095 3.863370 3.829803 0.000000 1.749441 1.751894 4.902837 5.797159 5.809066 7.238923 3.805595 2.492255 3.768135 4.859748 4.305980 1.331574 4.805081 0.000000 5.840068 7.836640 1.438763 2.672194 4.942561 2.620210 4.482960 4.271909 3.698138 4.256991 5.905068 5.541414 2.384667 6.161459 0.000000 5.941896 7.905295 2.463113 3.139504 3.676904 3.474171 5.460005 4.915138 4.381135 5.530087 6.849158 5.929385 3.105228 6.361942 1.525314 0.000000 6.013959 8.370969 2.309648 4.050741 5.730518 1.151768 5.062911 4.869625 4.649953 4.463525 6.540555 6.175928 3.560790 6.646526 1.468714 2.475881 0.000000 5.015929 6.865586 2.788097 3.473992 2.420525 4.322427 5.371569 4.486249 4.189628 5.743020 6.709928 5.212118 3.250323 5.452871 2.522911 1.390449 3.404427 0.000000 7.255381 9.213868 3.736332 4.001291 4.163502 4.026421 6.747443 6.288026 5.637444 6.740631 8.101684 7.293101 4.271350 7.716304 2.524537 1.395467 3.206574 2.421049 0.000000 5.704728 7.362191 4.166052 4.492121 1.382107 5.448600 6.599823 5.609030 5.324870 7.090868 7.857135 6.096959 4.465531 6.173323 3.799741 2.400310 4.619145 1.393136 2.781912 0.000000 7.725882 9.578205 4.853463 4.936303 3.648223 5.198676 7.764206 7.129748 6.533930 7.920744 9.081465 7.945166 5.268203 8.229616 3.804042 2.407024 4.464581 2.787582 1.393602 2.401687 0.000000 7.055892 8.746678 5.035829 5.147905 2.372212 5.824838 7.708436 6.849153 6.408221 8.081663 8.979890 7.431392 5.355390 7.558433 4.312991 2.787986 5.059225 2.423844 2.422062 1.391901 1.393889 0.000000 4.631481 5.525990 4.909845 5.068697 1.392297 6.981349 6.295234 5.035453 5.045264 7.207321 7.277448 4.927693 4.833355 4.760642 5.222460 4.232813 6.131150 2.882161 5.007573 2.389901 4.736245 3.574699 0.000000 5.060661 5.493792 4.657503 4.254283 2.432988 7.241446 5.724312 4.655124 4.340176 6.784266 6.546645 4.563050 4.204116 4.726395 5.106168 4.290156 6.255067 3.141660 5.096474 2.939730 4.983182 4.021971 1.394944 0.000000 4.016465 4.726004 5.660871 6.106616 2.375419 7.610117 6.634428 5.220406 5.595243 7.595852 7.532371 4.793236 5.667358 4.266649 6.149355 5.299465 6.879823 3.911757 6.173789 3.533032 5.927693 4.729210 1.390807 2.426368 0.000000 4.916235 4.609197 5.210658 4.699853 3.690405 8.081644 5.483085 4.433562 4.232416 6.756234 6.020436 3.971392 4.546589 4.152658 5.952058 5.396305 7.099810 4.294484 6.328841 4.289335 6.333987 5.412921 2.402624 1.393209 2.790415 0.000000 3.849555 3.673089 6.126117 6.421122 3.654774 8.418876 6.429785 5.028681 5.512140 7.574185 7.080811 4.240359 5.924907 3.632833 6.869149 6.229406 7.659694 4.887909 7.223705 4.716409 7.099382 5.956068 2.402587 2.793332 1.394313 2.411847 0.000000 4.337584 3.593596 5.924439 5.802020 4.169618 8.636809 5.861441 4.634697 4.867555 7.164548 6.314637 3.789781 5.422275 3.562949 6.783930 6.274095 7.760893 5.049467 7.294353 5.024713 7.277242 6.245200 2.778782 2.421314 2.419616 1.395301 1.394173 0.000000 2.739497 4.457072 2.446739 3.962446 5.477122 4.736802 2.190708 1.082075 2.204846 2.685151 3.515553 2.168146 2.767322 2.711386 3.768289 4.419363 4.122405 4.018988 5.810519 5.204071 6.675775 6.431130 4.902269 4.795382 5.060944 4.830549 5.101448 4.987610 0.000000 5.052649 5.197530 3.278473 2.568766 5.897030 6.564258 2.217568 2.244934 1.082766 3.521246 2.670199 2.772951 2.121048 3.993329 4.479504 4.963672 5.581906 4.663399 6.131223 5.618133 6.899395 6.681949 5.058104 4.111091 5.631006 3.765685 5.381501 4.495152 3.104238 0.000000 6.277759 7.346852 3.461258 4.039456 8.278561 5.244330 2.157417 3.462406 3.077483 1.094853 2.812863 4.735133 3.333970 5.828141 4.445694 5.812997 4.718961 6.219420 6.894991 7.569979 8.140127 8.443281 7.852266 7.306712 8.374520 7.308133 8.377299 7.861973 3.655420 3.801926 0.000000 5.323626 6.445055 4.028464 5.175660 8.464363 5.512697 2.142798 3.096837 3.529567 1.094436 2.737619 4.136583 4.174483 4.992927 5.191751 6.460579 5.196355 6.609673 7.692183 7.949091 8.865934 8.988501 7.940241 7.593633 8.176315 7.470898 8.067319 7.716048 3.145233 4.339746 1.769434 0.000000 4.957097 6.618643 2.408534 3.942481 7.127446 3.894068 2.183257 2.721741 2.855807 1.089234 3.488943 4.121386 2.914820 4.939607 3.453653 4.767699 3.453671 5.065606 5.964681 6.444963 7.169302 7.384929 6.817510 6.558689 7.243097 6.735355 7.407803 7.163748 2.395337 3.885841 1.771697 1.767245 0.000000 5.459469 5.286251 5.234604 5.599500 8.808637 7.640738 2.154478 3.070294 3.460960 2.820483 1.094699 3.298194 4.751419 4.341789 6.617576 7.605351 7.073798 7.425566 8.900703 8.588922 9.894521 9.763053 7.922767 7.308227 8.019613 6.726730 7.496397 6.828793 3.829999 3.656402 3.235337 2.581523 3.794560 0.000000 6.489692 6.452748 4.883337 4.657056 8.792008 7.486585 2.149282 3.507728 3.077321 2.736306 1.094129 4.110841 4.115454 5.377218 6.124463 7.173035 6.783094 7.212244 8.331689 8.388274 9.379629 9.410756 7.999366 7.174219 8.384685 6.707999 7.988868 7.152317 4.326293 3.095743 2.571604 3.004790 3.766454 1.770292 0.000000 5.490135 4.911455 4.965568 4.716693 7.938459 7.912219 2.188142 2.829286 2.700174 3.491616 1.091203 2.832738 4.095934 4.079287 6.330415 7.079595 7.127565 6.781434 8.323181 7.797729 9.179288 8.950803 6.946540 6.107572 7.162895 5.395474 6.565979 5.656774 3.870217 2.379778 3.787396 3.771717 4.345951 1.771348 1.764201 0.000000 3.697556 2.790533 4.864978 5.056595 6.569584 7.768386 2.876942 2.200023 2.868277 4.299082 2.803330 1.083822 4.249327 2.056274 6.242544 6.631806 7.004349 5.933373 7.954762 6.753089 8.584221 8.058767 5.426768 4.837873 5.320600 3.989453 4.566318 3.825902 3.117864 2.661625 5.016296 4.555171 4.763195 3.075280 3.806206 2.217062 0.000000 6.796256 8.607354 2.082376 2.462080 5.687293 3.132077 4.771934 4.857008 3.996320 4.465483 6.070783 6.177250 2.578428 6.947992 1.093703 2.155353 2.085011 3.324897 2.702476 4.476549 4.051206 4.782021 5.964213 5.659246 6.996695 6.474054 7.669969 7.439479 4.522606 4.666544 4.383317 5.461321 3.794103 6.861765 6.097808 6.517598 6.753893 0.000000 3.989523 5.829799 2.428205 3.401374 2.663913 4.436563 4.575629 3.528178 3.472632 5.072570 5.898357 4.174696 2.855855 4.378672 2.732067 2.155861 3.548710 1.081366 3.404966 2.147602 3.868885 3.399366 2.638654 2.869065 3.423004 3.768884 4.209897 4.357757 3.057800 3.997409 5.683443 5.868247 4.466718 6.545534 6.510795 5.951972 4.949736 3.639520 0.000000 8.044816 10.049413 4.097859 4.292532 5.247541 3.907404 7.097635 6.841628 6.097479 6.904535 8.436711 7.971026 4.654715 8.488155 2.722280 2.155980 3.197724 3.402598 1.084338 3.866002 2.155979 3.404959 6.063930 6.066786 7.230892 7.247827 8.245511 8.256629 6.367228 6.629612 6.915578 7.858088 6.117604 9.240712 8.545952 8.749950 8.614946 2.546170 4.301145 0.000000 8.792498 10.643375 5.822236 5.775832 4.516265 5.871235 8.758689 8.184024 7.528377 8.861179 10.062290 9.017243 6.216637 9.311123 4.671953 3.390480 5.232494 3.871586 2.149054 3.383755 1.084006 2.146432 5.667127 5.903143 6.858473 7.262705 8.055991 8.235974 7.734110 7.865456 9.011227 9.818036 8.100378 10.896944 10.304342 10.166361 9.636292 4.764868 4.952878 2.481300 0.000000 7.707867 9.261843 6.080968 6.085213 2.579206 6.835480 8.654972 7.728966 7.318053 9.102779 9.881972 8.181739 6.335383 8.217008 5.396043 3.871218 6.116523 3.398350 3.410978 2.143224 2.166330 1.083500 3.847099 4.391571 4.912310 5.768118 6.172003 6.536973 7.340299 7.507561 9.482574 10.000509 8.426166 10.666581 10.339074 9.779258 8.772215 5.843544 4.282715 4.310154 2.493504 0.000000 5.828777 6.393893 4.441575 3.651496 2.681466 7.029180 5.802124 4.947429 4.310128 6.770107 6.654642 5.113233 3.887835 5.485886 4.695066 3.826781 5.973610 2.930584 4.466269 2.741609 4.364202 3.581695 2.153923 1.083252 3.404931 2.158481 3.876557 3.406415 5.100110 4.056925 7.147701 7.680783 6.527222 7.521948 7.136901 6.269735 5.351367 5.079177 2.952374 5.370828 5.226155 4.015424 0.000000 4.147315 5.202870 6.158624 6.868729 2.575593 7.675041 7.315055 5.857869 6.370240 8.148171 8.295225 5.473427 6.369797 4.774926 6.531870 5.623450 7.073151 4.253184 6.422870 3.769376 6.091778 4.862713 2.141477 3.400114 1.083724 3.873927 2.166633 3.409668 5.530383 6.528083 8.978154 8.670163 7.694698 8.709598 9.176780 8.005235 6.110238 7.454929 3.846777 7.485283 6.977801 4.956651 4.287589 0.000000 5.612666 5.005899 5.422681 4.509441 4.570894 8.504049 5.368944 4.571082 4.109405 6.718193 5.698800 4.144949 4.514976 4.592224 6.216112 5.802151 7.465766 4.880673 6.703406 4.985632 6.795946 6.011609 3.384129 2.143620 3.874933 1.084530 3.396949 2.155273 5.160729 3.399011 7.146417 7.463347 6.838873 6.483912 6.272872 4.968657 3.913295 6.580981 4.397738 7.532750 7.686588 6.400746 2.477965 4.958395 0.000000 3.841328 3.344553 6.912676 7.372551 4.519057 9.059893 6.984817 5.551549 6.245374 8.115195 7.555962 4.585439 6.782465 3.714550 7.712387 7.130577 8.386185 5.785624 8.153313 5.628780 8.029124 6.864770 3.383357 3.877162 2.145705 3.396351 1.083869 2.153489 5.595769 6.148385 8.987765 8.487261 7.972173 7.835490 8.528914 7.037017 4.901456 8.563443 5.054321 9.176058 8.983608 7.040509 4.960369 2.492028 4.296202 0.000000 4.677277 3.187558 6.592761 6.393996 5.252961 9.418712 6.029653 4.903769 5.205412 7.424057 6.230974 3.819491 5.987576 3.592674 7.577335 7.200305 8.550822 6.027849 8.264764 6.085322 8.307890 7.307957 3.862157 3.402296 3.400837 2.154294 2.152654 1.083425 5.410657 4.713579 8.117250 7.885047 7.565335 6.661446 7.084926 5.453150 3.600513 8.193788 5.273075 9.194094 9.269679 7.604317 4.301824 4.307195 2.485569 2.482780 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.353,-.2827,2.2914;4.6374,-.9024,.5655;-1.3252,1.8764,.0758;-1.583,1.6344,-2.1518;-1.7067,-3.1199,.2298;-3.2949,2.7327,2.6037;1.4226,3.0662,-.6997;1.5174,1.7013,-.0532;.6163,1.8989,-1.2802;.7306,4.1669,.0814;2.5534,3.5766,-1.5733;2.7152,.8557,-.1652;-.8523,1.792,-1.1965;3.1565,.0119,.7656;-2.7434,1.7127,.254;-3.1735,.2514,.175;-3.0349,2.2905,1.5724;-2.2209,-.7553,.2876;-4.5188,-.0602,-.0258;-2.6174,-2.0835,.1475;-4.9038,-1.3967,-.1141;-3.9561,-2.416,-.0389;-.4285,-2.9369,-.2911;-.2255,-2.3509,-1.5406;.6386,-3.419,.4593;1.0733,-2.241,-2.0326;1.9325,-3.3102,-.0488;2.1547,-2.7191,-1.2917;.9717,1.6137,.877;.9821,1.5187,-2.2257;.2573,4.8792,-.6021;1.4738,4.7118,.6718;-.0293,3.7868,.763;3.3501,3.9955,-.9502;2.184,4.3716,-2.228;2.9868,2.8008,-2.2065;3.3054,.923,-1.0718;-3.2825,2.2961,-.4978;-1.1785,-.5182,.4505;-5.2547,.7306,-.1201;-5.947,-1.6475,-.269;-4.2371,-3.4577,-.1378;-1.0679,-1.9804,-2.112;.4479,-3.8641,1.4288;1.2364,-1.7809,-3.0011;2.7675,-3.6753,.538;3.1631,-2.6236,-1.676; 0.1928959 0.1384702 0.1003202 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= 746 RedAO= T EigKep= 1.03D-06 NBF= 746 NBsUse= 744 1.00D-06 EigRej= 9.05D-07 NBFU= 744 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= 769 769 769 769 769 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97149472939 -2050.97149473 1 2.043993392517e+03 -1.072279971296e+04 3.675662066292e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414364904 LenY= 1413765054 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 4.5154 274.58 0.0332 0.000 108 109 0.66986 108 110 -0.12370 -2050.80555655 2 Singlet-A 4.7667 260.10 0.0583 0.000 108 109 0.14535 108 110 0.67617 3 Singlet-A 4.9218 251.91 0.0293 0.000 107 109 0.50515 107 110 0.16953 108 111 0.40497 4 Singlet-A 4.9692 249.51 0.2383 0.000 107 109 -0.37506 107 110 -0.10714 108 111 0.55365 5 Singlet-A 5.0531 245.36 0.0235 0.000 104 111 -0.12163 105 109 -0.10792 106 111 -0.12911 106 114 0.11400 106 115 0.11452 108 112 0.54463 108 113 -0.26213 6 Singlet-A 5.1705 239.79 0.0521 0.000 107 109 -0.12932 107 110 0.52782 107 113 0.32885 108 112 -0.12470 108 113 -0.16316 7 Singlet-A 5.1884 238.96 0.0031 0.000 107 109 0.23497 107 110 -0.31660 107 112 0.27634 107 113 0.38354 108 113 -0.28930 8 Singlet-A 5.3089 233.54 0.0039 0.000 105 109 0.28115 105 111 0.11632 106 109 0.15547 107 112 0.10799 107 113 0.23414 108 112 0.34540 108 113 0.35708 108 114 -0.14018 9 Singlet-A 5.3394 232.21 0.0050 0.000 105 109 -0.38590 106 109 -0.20152 107 111 -0.13267 107 112 0.11716 107 113 0.17350 108 113 0.38832 108 114 0.19160 10 Singlet-A 5.4035 229.45 0.0231 0.000 104 110 0.10847 105 109 0.31895 106 109 -0.32131 106 110 -0.18542 107 111 -0.15267 107 112 -0.13174 108 114 0.39291 PT38707S Tue Oct 8 03:53:23 2024 -101.57239 -101.57098 -19.19408 -19.17161 -19.13301 -14.33637 -10.32618 -10.29400 -10.28836 -10.24805 -10.24121 -10.23562 -10.21162 -10.20803 -10.20292 -10.20244 -10.20189 -10.18661 -10.18579 -10.18333 -10.18215 -10.17985 -10.17869 -10.17862 -10.17703 -10.17342 -10.16404 -10.16119 -9.48697 -9.48553 -7.25175 -7.25040 -7.24161 -7.24139 -7.24011 -7.23997 -1.13567 -1.08874 -1.04715 -0.93666 -0.92379 -0.89766 -0.88007 -0.86126 -0.84312 -0.81674 -0.77520 -0.77104 -0.75817 -0.75483 -0.74064 -0.72942 -0.69616 -0.67343 -0.64694 -0.63090 -0.61695 -0.60257 -0.59480 -0.58355 -0.56536 -0.55959 -0.54242 -0.52047 -0.50943 -0.50412 -0.49546 -0.49017 -0.48861 -0.48544 -0.47811 -0.47103 -0.45851 -0.44704 -0.44251 -0.44072 -0.43036 -0.42895 -0.42096 -0.41606 -0.41365 -0.40587 -0.40248 -0.39704 -0.39352 -0.38752 -0.38495 -0.38179 -0.37576 -0.37231 -0.36795 -0.36455 -0.36115 -0.35228 -0.35068 -0.34552 -0.33873 -0.33577 -0.33538 -0.33184 -0.32191 -0.30993 -0.29198 -0.27231 -0.26340 -0.26233 -0.24597 -0.23270 -0.04165 -0.03517 -0.02702 -0.01914 -0.01819 -0.01197 -0.00771 -0.00206 0.00277 0.00823 0.01362 0.01704 0.01788 0.01996 0.02698 0.02912 0.03512 0.03650 0.03946 0.04417 0.04757 0.05066 0.05392 0.05537 0.06012 0.06385 0.06626 0.06923 0.07363 0.07642 0.08159 0.08580 0.08654 0.08985 0.09237 0.09438 0.09758 0.09819 0.10137 0.10676 0.11038 0.11373 0.11475 0.11866 0.11922 0.12014 0.12450 0.12503 0.12850 0.13296 0.13525 0.13874 0.14035 0.14063 0.14204 0.14871 0.14946 0.15195 0.15418 0.15736 0.15906 0.16142 0.16363 0.16650 0.17036 0.17075 0.17209 0.17754 0.17970 0.18190 0.18268 0.18682 0.18794 0.19124 0.19313 0.19674 0.19753 0.20056 0.20421 0.20692 0.20874 0.21053 0.21313 0.21399 0.21828 0.21946 0.22034 0.22321 0.22551 0.22652 0.22810 0.23074 0.23183 0.23580 0.23673 0.23858 0.24143 0.24380 0.24501 0.24727 0.24973 0.25212 0.25422 0.25693 0.25806 0.26146 0.26386 0.26661 0.26838 0.26897 0.26941 0.27133 0.27549 0.27739 0.28184 0.28311 0.28577 0.28731 0.29008 0.29349 0.29664 0.29844 0.30354 0.30471 0.30792 0.30878 0.31398 0.31503 0.31922 0.32365 0.32563 0.32934 0.33130 0.33877 0.34182 0.34357 0.34744 0.35161 0.35518 0.35548 0.35745 0.36012 0.36233 0.36886 0.37084 0.37445 0.37729 0.37995 0.38271 0.38770 0.39419 0.39485 0.39770 0.40257 0.41388 0.41917 0.42160 0.43361 0.44234 0.44890 0.45268 0.46117 0.46522 0.46943 0.47184 0.48123 0.48373 0.49023 0.49381 0.49856 0.51292 0.51748 0.52310 0.52624 0.53176 0.53322 0.54076 0.55156 0.55413 0.56178 0.56488 0.56772 0.57275 0.57743 0.58212 0.58416 0.58820 0.59292 0.60178 0.60803 0.61103 0.61805 0.62407 0.62947 0.63176 0.63636 0.63869 0.64345 0.64741 0.64995 0.65440 0.66177 0.66483 0.66782 0.66909 0.67658 0.68077 0.68301 0.68427 0.68678 0.69299 0.69601 0.69716 0.70158 0.70478 0.70738 0.71436 0.71665 0.72274 0.72367 0.72686 0.72898 0.73496 0.74006 0.74272 0.74537 0.75183 0.75848 0.75987 0.76369 0.76762 0.77395 0.77549 0.78417 0.78951 0.79328 0.79591 0.80357 0.80599 0.80709 0.80992 0.81225 0.82139 0.82804 0.83286 0.83395 0.84117 0.84216 0.85099 0.85578 0.85854 0.86518 0.87498 0.87944 0.88661 0.89171 0.90084 0.90231 0.90576 0.91158 0.92068 0.92624 0.93043 0.93324 0.93651 0.94189 0.94864 0.95246 0.95264 0.96291 0.96862 0.97099 0.97304 0.98888 0.99016 0.99596 1.00340 1.00977 1.01495 1.01730 1.02243 1.03413 1.03997 1.04540 1.05422 1.05489 1.06337 1.07506 1.07713 1.08443 1.09297 1.09389 1.09960 1.11084 1.11593 1.12403 1.12727 1.13896 1.14579 1.15318 1.16373 1.17172 1.17597 1.19588 1.19977 1.20854 1.21834 1.22486 1.23178 1.24569 1.25918 1.26971 1.28378 1.29190 1.30918 1.31239 1.32116 1.32664 1.34013 1.34593 1.35992 1.37036 1.37685 1.38453 1.39676 1.40752 1.41962 1.43376 1.44964 1.45712 1.46594 1.47216 1.48051 1.48520 1.49637 1.50656 1.50903 1.51582 1.52055 1.52731 1.53093 1.53446 1.54081 1.54739 1.55428 1.56600 1.57065 1.57576 1.58211 1.58570 1.59285 1.59875 1.60766 1.61071 1.61406 1.61935 1.63178 1.63675 1.65360 1.65937 1.66445 1.67347 1.67400 1.67836 1.68452 1.69148 1.69700 1.70787 1.71276 1.71973 1.72148 1.72646 1.73596 1.74192 1.75635 1.76296 1.76718 1.77625 1.77866 1.78607 1.80405 1.81475 1.81550 1.82293 1.82660 1.83158 1.84723 1.85113 1.86054 1.86627 1.86833 1.89552 1.89936 1.91251 1.91420 1.92335 1.92432 1.92847 1.93391 1.94227 1.94980 1.95374 1.96333 1.97304 1.98084 1.98672 1.98888 2.00157 2.00457 2.01155 2.01720 2.02107 2.02866 2.03758 2.04256 2.04751 2.05859 2.06904 2.07824 2.08563 2.09271 2.09559 2.10761 2.11248 2.12096 2.12225 2.13322 2.14401 2.16780 2.19024 2.20014 2.21262 2.22803 2.23732 2.24633 2.25204 2.27254 2.27401 2.28886 2.31046 2.31897 2.32621 2.33765 2.34346 2.34617 2.35753 2.37455 2.38875 2.40743 2.41383 2.42358 2.42755 2.45392 2.45845 2.46004 2.47836 2.48746 2.49225 2.50180 2.51347 2.51767 2.52903 2.53993 2.54340 2.56356 2.58083 2.60421 2.62187 2.62443 2.62698 2.63311 2.64117 2.65274 2.65862 2.66471 2.67073 2.68479 2.70065 2.71879 2.72278 2.72634 2.72957 2.73399 2.74852 2.74873 2.75808 2.76209 2.77161 2.77518 2.77728 2.78507 2.79844 2.80418 2.81008 2.81888 2.82687 2.83245 2.83846 2.84318 2.85121 2.85572 2.86386 2.86666 2.87990 2.89138 2.89622 2.90080 2.90741 2.91848 2.92861 2.94500 2.94908 2.96026 2.96672 2.97336 2.98436 2.98708 3.00994 3.01614 3.01978 3.04180 3.05084 3.07438 3.08610 3.10482 3.10660 3.10950 3.11730 3.13953 3.14605 3.15808 3.17196 3.17486 3.18395 3.19030 3.20557 3.22422 3.23741 3.23862 3.26864 3.28043 3.30803 3.34810 3.36121 3.36577 3.37584 3.38932 3.40977 3.42982 3.46364 3.46991 3.53383 3.54954 3.56147 3.57609 3.60081 3.62200 3.65215 3.65310 3.68869 3.71079 3.71415 3.73424 3.79179 3.81320 3.83083 3.84157 3.85471 3.89844 3.96994 3.98251 3.99858 4.01914 4.02733 4.04012 4.08019 4.10739 4.14448 4.16335 4.16961 4.17420 4.19101 4.23208 4.24542 4.31307 4.32646 4.53711 4.56250 4.63329 4.84326 4.85351 5.12315 5.14557 5.16235 5.25189 5.43240 5.44444 5.66632 5.87977 5.90170 9.79954 9.82619 23.53828 23.59685 23.63083 23.77097 23.80011 23.86962 23.89489 23.94817 23.95833 23.96663 23.97115 23.98926 23.99620 24.01622 24.07169 24.07867 24.09300 24.10287 24.18319 24.18819 24.19784 24.35442 25.96767 25.98952 26.04466 26.15036 26.63601 26.69958 35.88102 49.93534 49.98419 50.02769 215.79832 215.82911 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 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 0.060472 0.072925 0.149588 -0.228422 -0.024125 -0.319700 0.411696 0.208817 0.019233 -0.500838 -0.501090 -1.716642 -0.580472 0.883979 0.615521 0.970816 -0.518820 0.755623 -0.543105 -1.114851 -0.219979 -0.399570 -0.504208 0.151054 -0.070720 -0.121716 -0.294083 -0.006532 0.196811 0.204346 0.165060 0.163787 0.158939 0.173419 0.169737 0.152039 0.195471 0.255046 0.202660 0.158809 0.169418 0.164783 0.176983 0.160093 0.162161 0.173599 0.161988 -0.00000 2.1398 1.6397 -4.3703 5.1349 -169.1908 -178.3426 -194.9667 12.4219 1.7539 -11.7830 11.6425 2.4908 -14.1333 12.4219 1.7539 -11.7830 -65.4540 49.0587 -26.8630 46.7311 -31.9799 -73.7781 78.4064 -42.6654 -22.6525 17.6949 -7402.4888 -5638.1947 -1883.0813 147.3337 155.0544 124.9329 -243.4320 102.0340 -122.6427 -2174.7673 -1832.7706 -1343.4860 -123.7195 149.1697 141.2244 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES22 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum Cypermethrin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2050.9714947 RMSD=6.562e-09 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.2756361525 -0.2202123793 2.4351384286 0 -4.7067680946 -0.2719803246 0.8015926216 0 1.7282935981 -1.5634107249 0.1407197903 0 1.8339432925 -1.4013619268 -2.1065022189 0 0.8927432241 3.3784280635 0.0284702757 0 3.9425406635 -1.7679381494 2.6021027131 0 -0.6767341951 -3.4221839214 -0.4316795855 0 -1.0747296954 -2.083501722 0.1508435337 0 -0.2004600947 -2.1327628881 -1.1100037363 0 0.2909063715 -4.2755409431 0.3657491145 0 -1.6828434543 -4.2407527814 -1.2192286355 0 -2.4452430931 -1.5582756254 0.0596382826 0 1.2004772707 -1.6717639721 -1.1079370776 0 -3.0417817527 -0.7904360716 0.969392617 0 3.0703054528 -1.053695764 0.2368193216 0 3.1298553722 0.4606028297 0.0637939998 0 3.5436156301 -1.4641018924 1.5652261681 0 1.9667597005 1.2142466787 0.1759460932 0 4.3507664472 1.0731599078 -0.2216498112 0 2.0236597729 2.5877859355 -0.0498406497 0 4.3966294021 2.4551088126 -0.3955482135 0 3.2336231322 3.2198766189 -0.321572803 0 -0.3219734279 2.8630258543 -0.4157310881 0 -0.4247495927 2.1711898038 -1.6226567459 0 -1.4444991669 3.1194126895 0.3643630321 0 -1.676075307 1.7233849202 -2.0406098794 0 -2.6919378378 2.6729166308 -0.0699708638 0 -2.8118144168 1.9719421989 -1.2691301284 0 -0.5311871565 -1.8115357764 1.046098823 0 -0.6835661991 -1.9091296828 -2.0528609629 0 0.8961859602 -4.8933918089 -0.3055180918 0 -0.2747489086 -4.9461892239 1.0200088703 0 0.9616414055 -3.6838763535 0.9874234779 0 -2.3295997377 -4.8002143682 -0.5357996657 0 -1.1571121134 -4.9618561444 -1.8522645069 0 -2.3154227217 -3.6312479202 -1.8665858826 0 -3.0358551604 -1.8197801608 -0.8106856596 0 3.7054295228 -1.5349899135 -0.512286758 0 1.0200067478 0.7442106138 0.4041493224 0 5.2522421147 0.4778194253 -0.3149269744 0 5.3410875947 2.9391297608 -0.6164343053 0 3.249718022 4.2906981474 -0.4860539305 0 0.4597589457 1.9798507675 -2.2180303615 0 -1.3302142785 3.6549479389 1.2995632341 0 -1.75991785 1.180119167 -2.9755104245 0 -3.5673645617 2.8616546583 0.5405849258 0 -3.7810412981 1.6142523522 -1.5954220203 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H19Cl2NO3)] 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2756,-.2202,2.4351;-4.7068,-.272,.8016;1.7283,-1.5634,.1407;1.8339,-1.4014,-2.1065;.8927,3.3784,.0285;3.9425,-1.7679,2.6021;-.6767,-3.4222,-.4317;-1.0747,-2.0835,.1508;-.2005,-2.1328,-1.11;.2909,-4.2755,.3657;-1.6828,-4.2408,-1.2192;-2.4452,-1.5583,.0596;1.2005,-1.6718,-1.1079;-3.0418,-.7904,.9694;3.0703,-1.0537,.2368;3.1299,.4606,.0638;3.5436,-1.4641,1.5652;1.9668,1.2142,.1759;4.3508,1.0732,-.2217;2.0237,2.5878,-.0498;4.3966,2.4551,-.3955;3.2336,3.2199,-.3216;-.322,2.863,-.4157;-.4248,2.1712,-1.6227;-1.4445,3.1194,.3644;-1.6761,1.7234,-2.0406;-2.6919,2.6729,-.07;-2.8118,1.9719,-1.2691;-.5312,-1.8115,1.0461;-.6836,-1.9091,-2.0529;.8962,-4.8934,-.3055;-.2747,-4.9462,1.02;.9616,-3.6839,.9874;-2.3296,-4.8002,-.5358;-1.1571,-4.9619,-1.8523;-2.3154,-3.6312,-1.8666;-3.0359,-1.8198,-.8107;3.7054,-1.535,-.5123;1.02,.7442,.4041;5.2522,.4778,-.3149;5.3411,2.9391,-.6164;3.2497,4.2907,-.4861;.4598,1.9799,-2.218;-1.3302,3.6549,1.2996;-1.7599,1.1801,-2.9755;-3.5674,2.8617,.5406;-3.781,1.6143,-1.5954; 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 Cypermethrin CONF2 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 35 35 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 0 0 0 2 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 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1447 A 1279 A 1279 1867 1447 108 108 2952.2329439132 47 47 47 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0607656397 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929429 0.000000 4.806245 6.596557 0.000000 6.237809 7.246615 2.255533 0.000000 5.364783 6.728873 5.013234 5.318868 0.000000 6.410074 8.960484 3.317096 5.172187 6.512291 0.000000 4.585603 5.261741 3.093030 3.632114 6.994521 5.768714 0.000000 3.183084 4.110570 2.850883 3.744503 5.806772 5.592965 1.513210 0.000000 4.531251 5.236747 2.368240 2.380494 5.732752 5.574701 1.532830 1.535093 0.000000 5.226395 6.418349 3.077722 4.093152 7.684999 4.962236 1.516720 2.591560 2.647789 0.000000 5.465395 5.383214 4.544610 4.606211 8.138938 7.236182 1.517414 2.626905 2.579343 2.531611 0.000000 2.731699 2.705466 4.174327 4.798773 5.959376 6.878362 2.615946 1.470540 2.595602 3.868300 3.067970 0.000000 5.171436 6.364059 1.359954 1.213066 5.185611 4.614386 2.654283 2.632608 1.474839 3.127095 3.863370 3.829803 0.000000 1.749441 1.751894 4.902837 5.797159 5.809066 7.238923 3.805595 2.492255 3.768135 4.859748 4.305980 1.331574 4.805081 0.000000 5.840068 7.836640 1.438763 2.672194 4.942561 2.620210 4.482960 4.271909 3.698138 4.256991 5.905068 5.541414 2.384667 6.161459 0.000000 5.941896 7.905295 2.463113 3.139504 3.676904 3.474171 5.460005 4.915138 4.381135 5.530087 6.849158 5.929385 3.105228 6.361942 1.525314 0.000000 6.013959 8.370969 2.309648 4.050741 5.730518 1.151768 5.062911 4.869625 4.649953 4.463525 6.540555 6.175928 3.560790 6.646526 1.468714 2.475881 0.000000 5.015929 6.865586 2.788097 3.473992 2.420525 4.322427 5.371569 4.486249 4.189628 5.743020 6.709928 5.212118 3.250323 5.452871 2.522911 1.390449 3.404427 0.000000 7.255381 9.213868 3.736332 4.001291 4.163502 4.026421 6.747443 6.288026 5.637444 6.740631 8.101684 7.293101 4.271350 7.716304 2.524537 1.395467 3.206574 2.421049 0.000000 5.704728 7.362191 4.166052 4.492121 1.382107 5.448600 6.599823 5.609030 5.324870 7.090868 7.857135 6.096959 4.465531 6.173323 3.799741 2.400310 4.619145 1.393136 2.781912 0.000000 7.725882 9.578205 4.853463 4.936303 3.648223 5.198676 7.764206 7.129748 6.533930 7.920744 9.081465 7.945166 5.268203 8.229616 3.804042 2.407024 4.464581 2.787582 1.393602 2.401687 0.000000 7.055892 8.746678 5.035829 5.147905 2.372212 5.824838 7.708436 6.849153 6.408221 8.081663 8.979890 7.431392 5.355390 7.558433 4.312991 2.787986 5.059225 2.423844 2.422062 1.391901 1.393889 0.000000 4.631481 5.525990 4.909845 5.068697 1.392297 6.981349 6.295234 5.035453 5.045264 7.207321 7.277448 4.927693 4.833355 4.760642 5.222460 4.232813 6.131150 2.882161 5.007573 2.389901 4.736245 3.574699 0.000000 5.060661 5.493792 4.657503 4.254283 2.432988 7.241446 5.724312 4.655124 4.340176 6.784266 6.546645 4.563050 4.204116 4.726395 5.106168 4.290156 6.255067 3.141660 5.096474 2.939730 4.983182 4.021971 1.394944 0.000000 4.016465 4.726004 5.660871 6.106616 2.375419 7.610117 6.634428 5.220406 5.595243 7.595852 7.532371 4.793236 5.667358 4.266649 6.149355 5.299465 6.879823 3.911757 6.173789 3.533032 5.927693 4.729210 1.390807 2.426368 0.000000 4.916235 4.609197 5.210658 4.699853 3.690405 8.081644 5.483085 4.433562 4.232416 6.756234 6.020436 3.971392 4.546589 4.152658 5.952058 5.396305 7.099810 4.294484 6.328841 4.289335 6.333987 5.412921 2.402624 1.393209 2.790415 0.000000 3.849555 3.673089 6.126117 6.421122 3.654774 8.418876 6.429785 5.028681 5.512140 7.574185 7.080811 4.240359 5.924907 3.632833 6.869149 6.229406 7.659694 4.887909 7.223705 4.716409 7.099382 5.956068 2.402587 2.793332 1.394313 2.411847 0.000000 4.337584 3.593596 5.924439 5.802020 4.169618 8.636809 5.861441 4.634697 4.867555 7.164548 6.314637 3.789781 5.422275 3.562949 6.783930 6.274095 7.760893 5.049467 7.294353 5.024713 7.277242 6.245200 2.778782 2.421314 2.419616 1.395301 1.394173 0.000000 2.739497 4.457072 2.446739 3.962446 5.477122 4.736802 2.190708 1.082075 2.204846 2.685151 3.515553 2.168146 2.767322 2.711386 3.768289 4.419363 4.122405 4.018988 5.810519 5.204071 6.675775 6.431130 4.902269 4.795382 5.060944 4.830549 5.101448 4.987610 0.000000 5.052649 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6.085322 8.307890 7.307957 3.862157 3.402296 3.400837 2.154294 2.152654 1.083425 5.410657 4.713579 8.117250 7.885047 7.565335 6.661446 7.084926 5.453150 3.600513 8.193788 5.273075 9.194094 9.269679 7.604317 4.301824 4.307195 2.485569 2.482780 0.000000 C22H19Cl2NO3 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 0 397.1462999999997 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;1;2;6;3;4;5;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.353,-.2827,2.2914;4.6374,-.9024,.5655;-1.3252,1.8764,.0758;-1.583,1.6344,-2.1518;-1.7067,-3.1199,.2298;-3.2949,2.7327,2.6037;1.4226,3.0662,-.6997;1.5174,1.7013,-.0532;.6163,1.8989,-1.2802;.7306,4.1669,.0814;2.5534,3.5766,-1.5733;2.7152,.8557,-.1652;-.8523,1.792,-1.1965;3.1565,.0119,.7656;-2.7434,1.7127,.254;-3.1735,.2514,.175;-3.0349,2.2905,1.5724;-2.2209,-.7553,.2876;-4.5188,-.0602,-.0258;-2.6174,-2.0835,.1475;-4.9038,-1.3967,-.1141;-3.9561,-2.416,-.0389;-.4285,-2.9369,-.2911;-.2255,-2.3509,-1.5406;.6386,-3.419,.4593;1.0733,-2.241,-2.0326;1.9325,-3.3102,-.0488;2.1547,-2.7191,-1.2917;.9717,1.6137,.877;.9821,1.5187,-2.2257;.2573,4.8792,-.6021;1.4738,4.7118,.6718;-.0293,3.7868,.763;3.3501,3.9955,-.9502;2.184,4.3716,-2.228;2.9868,2.8008,-2.2065;3.3054,.923,-1.0718;-3.2825,2.2961,-.4978;-1.1785,-.5182,.4505;-5.2547,.7306,-.1201;-5.947,-1.6475,-.269;-4.2371,-3.4577,-.1378;-1.0679,-1.9804,-2.112;.4479,-3.8641,1.4288;1.2364,-1.7809,-3.0011;2.7675,-3.6753,.538;3.1631,-2.6236,-1.676; 0.1928959 0.1384702 0.1003202 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= 1279 RedAO= T EigKep= 1.00D-06 NBF= 1279 NBsUse= 1274 1.00D-06 EigRej= 9.55D-07 NBFU= 1274 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= 1433 1433 1433 1433 1433 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2050.97682927157 -2051.05997747585 -0.083148204281 -2051.05966015062 0.000317325234 -2051.06051076394 -0.000850613316 -2051.06055448001 -0.000043716071 -2051.06055936859 -0.000004888584 -2051.06056037513 -0.000001006539 -2051.06056045735 -0.000000082218 -2051.06056047343 -0.000000016078 -2051.06056047402 -0.000000000593 -2051.06056047419 -0.000000000169 -2051.06056047405 0.000000000137 -2051.06056047 12 2.043613849370e+03 -1.072293612099e+04 3.676088951734e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411365380 LenY= 1409270124 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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0.27951 0.28038 0.28399 0.28661 0.28904 0.29249 0.29670 0.30041 0.30274 0.30428 0.30658 0.30800 0.30897 0.31737 0.32166 0.32284 0.32385 0.32680 0.32985 0.33282 0.33424 0.33880 0.33972 0.34285 0.34340 0.34550 0.34783 0.35142 0.35409 0.35768 0.35925 0.36378 0.36740 0.36921 0.36969 0.37264 0.37719 0.38068 0.38609 0.38852 0.39064 0.39267 0.39667 0.39848 0.40036 0.40448 0.40834 0.41231 0.41637 0.41867 0.42044 0.42221 0.42537 0.43052 0.43337 0.43639 0.43903 0.44350 0.44534 0.44755 0.45191 0.45777 0.45972 0.46199 0.46907 0.47265 0.47383 0.47880 0.47962 0.48506 0.48652 0.49044 0.49316 0.50058 0.50119 0.50553 0.50821 0.50884 0.51135 0.51469 0.51730 0.52309 0.52544 0.52986 0.53403 0.53952 0.54063 0.54416 0.54867 0.55052 0.55316 0.55849 0.56052 0.56229 0.56605 0.56761 0.57017 0.57470 0.57663 0.57990 0.58157 0.58281 0.58666 0.58820 0.59133 0.59294 0.59593 0.59632 0.60262 0.60394 0.60708 0.60854 0.61278 0.61428 0.61624 0.61877 0.61945 0.62331 0.62532 0.63118 0.63427 0.63699 0.63949 0.64092 0.64671 0.65059 0.65255 0.65771 0.65934 0.66023 0.66282 0.66667 0.67044 0.67186 0.67620 0.68110 0.68494 0.68765 0.68808 0.68978 0.69339 0.69801 0.70274 0.70835 0.71034 0.71504 0.71829 0.71986 0.72600 0.72935 0.73182 0.73641 0.73856 0.74193 0.74526 0.75185 0.75326 0.75674 0.76702 0.76730 0.76987 0.77077 0.77411 0.78294 0.78708 0.79088 0.79402 0.79831 0.80091 0.80331 0.81066 0.81273 0.81660 0.82246 0.82272 0.82664 0.82736 0.83273 0.83646 0.84186 0.84619 0.84735 0.85546 0.85655 0.86698 0.86851 0.87231 0.87711 0.88298 0.88401 0.88902 0.89711 0.90077 0.90606 0.90895 0.91828 0.91960 0.92966 0.93318 0.93770 0.94239 0.94580 0.95229 0.96051 0.96332 0.96520 0.97393 0.98473 0.98648 0.98907 0.99106 0.99620 1.00459 1.00863 1.01217 1.01272 1.01701 1.02525 1.02994 1.03413 1.04584 1.04898 1.04978 1.05637 1.06476 1.06881 1.07100 1.07742 1.08127 1.08572 1.08985 1.09553 1.09871 1.10487 1.11344 1.11555 1.11700 1.11867 1.12200 1.13112 1.13615 1.13790 1.14621 1.14888 1.15691 1.15838 1.15920 1.16453 1.16967 1.17243 1.17433 1.17482 1.17946 1.18239 1.18599 1.18942 1.19278 1.19753 1.20531 1.20603 1.21020 1.21343 1.21713 1.22070 1.22334 1.22533 1.22724 1.23168 1.23714 1.24100 1.24262 1.24767 1.25102 1.25200 1.25354 1.26329 1.26875 1.27083 1.27230 1.27483 1.27677 1.28014 1.28323 1.28508 1.29070 1.29538 1.29851 1.30189 1.30467 1.31311 1.31514 1.32045 1.32286 1.32865 1.33273 1.33561 1.33680 1.34063 1.34362 1.34613 1.35096 1.35380 1.35557 1.36225 1.36998 1.37126 1.37429 1.37663 1.38282 1.39065 1.39169 1.39466 1.39572 1.39880 1.40076 1.40360 1.40405 1.41049 1.41629 1.42030 1.42595 1.42980 1.43252 1.43447 1.43900 1.44118 1.44297 1.44536 1.44763 1.45172 1.45690 1.46159 1.46709 1.47470 1.48029 1.48184 1.48578 1.49083 1.49310 1.49807 1.50106 1.50868 1.51327 1.51768 1.52471 1.52948 1.53318 1.53366 1.54718 1.55080 1.55343 1.55624 1.56742 1.56970 1.57675 1.58043 1.58383 1.58708 1.59385 1.59548 1.60545 1.60687 1.61294 1.61745 1.62053 1.63293 1.64245 1.64820 1.65295 1.65542 1.65874 1.66482 1.67040 1.67695 1.68435 1.68592 1.69799 1.70146 1.70484 1.71080 1.71965 1.72429 1.72601 1.73531 1.74392 1.75433 1.75642 1.76388 1.76987 1.77788 1.78682 1.79361 1.80174 1.80849 1.81693 1.82475 1.82807 1.83307 1.83798 1.84493 1.85138 1.85473 1.86030 1.86646 1.87196 1.87645 1.88454 1.89085 1.89539 1.90534 1.91159 1.92400 1.92618 1.93174 1.94087 1.94766 1.95817 1.96488 1.96591 1.98112 1.99349 1.99778 2.00146 2.00562 2.01568 2.01715 2.02723 2.03964 2.04032 2.04834 2.05363 2.05865 2.06592 2.07208 2.07826 2.08175 2.08450 2.09305 2.09426 2.10027 2.10469 2.11211 2.11686 2.12452 2.12713 2.13382 2.15124 2.15222 2.15676 2.16397 2.16724 2.17999 2.18704 2.19004 2.19280 2.20532 2.20922 2.21971 2.22836 2.23345 2.24809 2.25811 2.26449 2.26899 2.28572 2.28877 2.29500 2.30452 2.31402 2.32136 2.33070 2.33756 2.35041 2.36428 2.37773 2.38568 2.39292 2.39810 2.40400 2.41171 2.41784 2.42047 2.42438 2.42801 2.43619 2.43935 2.44281 2.44936 2.46014 2.46704 2.47921 2.48434 2.48931 2.49387 2.49924 2.51423 2.52280 2.54030 2.54834 2.55116 2.55483 2.57036 2.59421 2.60555 2.62285 2.63795 2.64833 2.65139 2.66271 2.67531 2.67714 2.68684 2.69915 2.71967 2.73954 2.75154 2.75896 2.76869 2.77257 2.79053 2.79763 2.80563 2.81277 2.81367 2.82225 2.83095 2.84044 2.84321 2.84600 2.85000 2.85121 2.86377 2.86881 2.87201 2.87739 2.88542 2.88564 2.89458 2.89706 2.90089 2.90664 2.91258 2.92068 2.92161 2.92553 2.93088 2.93660 2.94406 2.94844 2.95138 2.95838 2.96559 2.96986 2.97468 2.98124 2.98350 2.99623 3.00080 3.00707 3.00879 3.01330 3.01489 3.02805 3.02904 3.04104 3.04566 3.05269 3.05707 3.06234 3.06460 3.06879 3.07689 3.08071 3.08634 3.09346 3.10173 3.10660 3.11632 3.11782 3.12556 3.13331 3.13736 3.15565 3.16002 3.16566 3.17930 3.18327 3.19110 3.19480 3.20183 3.20671 3.21560 3.22521 3.22748 3.23159 3.23701 3.24273 3.24689 3.24970 3.25515 3.27039 3.27541 3.27810 3.28718 3.28779 3.29157 3.29731 3.30076 3.30692 3.31540 3.31681 3.32018 3.32803 3.33222 3.33744 3.34054 3.35570 3.35762 3.36460 3.37286 3.38036 3.38689 3.39279 3.39608 3.40751 3.41012 3.41659 3.42178 3.42901 3.43759 3.44078 3.44569 3.45180 3.46194 3.47072 3.47286 3.48833 3.50025 3.51069 3.51765 3.52183 3.52565 3.53524 3.54439 3.54598 3.55497 3.55956 3.56297 3.56960 3.57990 3.58906 3.59260 3.59914 3.60596 3.61218 3.62238 3.62639 3.62931 3.63793 3.64880 3.65123 3.66201 3.66421 3.66581 3.66816 3.68785 3.69285 3.69700 3.70205 3.70459 3.71076 3.72765 3.73120 3.73833 3.74362 3.75521 3.76368 3.77058 3.77528 3.78076 3.78438 3.80497 3.81071 3.81635 3.82058 3.82644 3.83673 3.84220 3.84532 3.84766 3.86141 3.86851 3.89322 3.89722 3.91242 3.92284 3.93191 3.94537 3.95195 3.98731 3.98823 4.00447 4.01603 4.02038 4.02996 4.03911 4.06683 4.06838 4.09016 4.10156 4.12076 4.13921 4.16327 4.18371 4.19135 4.19769 4.20747 4.21262 4.21881 4.23101 4.24319 4.24542 4.25722 4.26499 4.27689 4.28243 4.28907 4.29982 4.30908 4.31771 4.32467 4.33233 4.33768 4.34151 4.34763 4.35386 4.35939 4.36205 4.36975 4.37457 4.37768 4.38399 4.38686 4.39077 4.39806 4.40302 4.40873 4.41001 4.41357 4.42148 4.43543 4.44201 4.45522 4.46367 4.46582 4.47448 4.48432 4.48723 4.49198 4.50734 4.51135 4.52379 4.52713 4.54089 4.54506 4.54956 4.55117 4.56136 4.56764 4.57029 4.58429 4.59436 4.59679 4.60011 4.60535 4.61341 4.62608 4.63411 4.64572 4.65481 4.66074 4.69116 4.70735 4.71183 4.73893 4.75393 4.75751 4.76970 4.78522 4.79591 4.80092 4.80829 4.83419 4.84365 4.85795 4.87638 4.88328 4.89200 4.90698 4.95157 4.96341 4.98830 5.00090 5.00373 5.02311 5.08851 5.09247 5.12872 5.16540 5.17742 5.19372 5.20235 5.20969 5.21952 5.23474 5.23894 5.25398 5.26246 5.28638 5.30224 5.30881 5.31274 5.32965 5.34994 5.35525 5.37498 5.39068 5.44388 5.47468 5.48143 5.49596 5.51235 5.52952 5.56333 5.56494 5.57702 5.58764 5.62554 5.64779 5.65494 5.67134 5.69538 5.71412 5.71970 5.75305 5.75474 5.78150 5.79059 5.79529 5.80414 5.80978 5.83389 5.85385 5.86720 5.87138 5.88894 5.90477 5.93607 5.94072 5.94922 5.95846 5.98180 5.98452 5.99853 6.00683 6.02014 6.03119 6.10873 6.14757 6.21143 6.21913 6.29017 6.34786 6.48375 6.54730 6.61842 6.65855 6.69253 6.77958 6.83478 6.91968 7.04292 7.07109 7.09101 7.10248 7.11479 7.12571 7.13655 7.14862 7.16849 7.19074 7.19351 7.19707 7.20320 7.22608 7.23362 7.24173 7.25146 7.25519 7.26407 7.28081 7.29638 7.30230 7.31251 7.31785 7.32479 7.32849 7.34260 7.35609 7.35975 7.36301 7.37059 7.38358 7.41121 7.42846 7.43633 7.44786 7.45488 7.46034 7.46942 7.47483 7.48254 7.49302 7.50010 7.50365 7.51854 7.54447 7.56717 7.57118 7.59218 7.60836 7.63274 7.63431 7.64215 7.65293 7.66129 7.68198 7.69194 7.70435 7.71011 7.72065 7.74774 7.77877 7.81343 7.83774 7.86884 7.87448 7.91270 7.91420 7.92489 7.95184 7.95849 7.96072 7.96353 7.97606 7.98050 7.98679 8.01668 8.02467 8.03683 8.05189 8.06578 8.11213 8.11946 8.12273 8.13051 8.17056 8.20033 8.22238 8.25928 8.27369 8.28670 8.30215 8.31312 8.31799 8.34792 8.36274 8.41707 8.46073 8.46738 8.49339 8.51923 8.59414 8.60700 8.63285 8.71281 8.72218 8.74375 8.87614 9.03644 9.38515 9.40271 10.06298 10.08493 10.19844 10.20191 10.89053 10.90049 11.18083 14.42443 14.45981 14.48020 14.48390 14.49002 14.50224 14.58886 14.62853 14.69024 14.81075 14.97620 15.06889 15.11253 15.12036 15.24575 23.98775 24.08796 24.10011 24.33834 24.45105 24.58151 24.61300 24.65946 24.75576 24.96852 24.97790 24.98422 24.99165 25.16092 25.25555 25.38707 25.39685 25.41017 25.41794 25.71821 25.80619 25.81392 26.21944 26.29054 26.66817 26.70769 27.93562 28.39559 37.01872 50.26113 50.29751 50.50944 216.08283 216.11973 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 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.917028 -0.706590 -0.384032 -0.787784 -0.853410 -1.160952 0.271009 0.140881 0.009716 -0.473079 -0.476409 0.197721 0.436730 0.773909 1.050544 0.958365 0.696249 -0.729837 -0.733453 0.411262 -0.105530 -0.380933 0.527292 -0.297004 -0.180317 -0.005254 -0.166293 -0.245888 0.168809 0.153552 0.159177 0.152958 0.182757 0.160171 0.154018 0.167278 0.175599 0.197075 0.220070 0.161834 0.155229 0.161234 0.160698 0.162124 0.150460 0.147010 0.140059 -0.00000 2.1613 1.4963 -4.2670 5.0117 -169.4553 -177.5137 -194.5020 12.7951 1.9989 -11.7941 11.0351 2.9767 -14.0117 12.7951 1.9989 -11.7941 -61.6861 45.7992 -26.3600 46.1549 -32.1571 -72.3945 77.9222 -42.7461 -22.5220 18.2711 -7409.4596 -5621.0020 -1880.3508 148.4109 158.9904 128.3424 -242.2706 105.2952 -122.8050 -2173.7851 -1827.0827 -1340.8549 -124.2612 148.9345 141.0867 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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) GINC-CIBELES22 APULGAR 2024-10-08T00:00:00.000 0 Single Point Cypermethrin CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2051.0605605 RMSD=5.407e-09 Dipole=-0.7461227,-0.8756712,-1.601355 Quadrupole=3.0789501,7.9167389,-10.995689,9.8437901,-4.6910928,6.6723346 PG=C01 [X(C22H19Cl2N1O3)] 0 -2.2756361525 -0.2202123793 2.4351384286 0 -4.7067680946 -0.2719803246 0.8015926216 0 1.7282935981 -1.5634107249 0.1407197903 0 1.8339432925 -1.4013619268 -2.1065022189 0 0.8927432241 3.3784280635 0.0284702757 0 3.9425406635 -1.7679381494 2.6021027131 0 -0.6767341951 -3.4221839214 -0.4316795855 0 -1.0747296954 -2.083501722 0.1508435337 0 -0.2004600947 -2.1327628881 -1.1100037363 0 0.2909063715 -4.2755409431 0.3657491145 0 -1.6828434543 -4.2407527814 -1.2192286355 0 -2.4452430931 -1.5582756254 0.0596382826 0 1.2004772707 -1.6717639721 -1.1079370776 0 -3.0417817527 -0.7904360716 0.969392617 0 3.0703054528 -1.053695764 0.2368193216 0 3.1298553722 0.4606028297 0.0637939998 0 3.5436156301 -1.4641018924 1.5652261681 0 1.9667597005 1.2142466787 0.1759460932 0 4.3507664472 1.0731599078 -0.2216498112 0 2.0236597729 2.5877859355 -0.0498406497 0 4.3966294021 2.4551088126 -0.3955482135 0 3.2336231322 3.2198766189 -0.321572803 0 -0.3219734279 2.8630258543 -0.4157310881 0 -0.4247495927 2.1711898038 -1.6226567459 0 -1.4444991669 3.1194126895 0.3643630321 0 -1.676075307 1.7233849202 -2.0406098794 0 -2.6919378378 2.6729166308 -0.0699708638 0 -2.8118144168 1.9719421989 -1.2691301284 0 -0.5311871565 -1.8115357764 1.046098823 0 -0.6835661991 -1.9091296828 -2.0528609629 0 0.8961859602 -4.8933918089 -0.3055180918 0 -0.2747489086 -4.9461892239 1.0200088703 0 0.9616414055 -3.6838763535 0.9874234779 0 -2.3295997377 -4.8002143682 -0.5357996657 0 -1.1571121134 -4.9618561444 -1.8522645069 0 -2.3154227217 -3.6312479202 -1.8665858826 0 -3.0358551604 -1.8197801608 -0.8106856596 0 3.7054295228 -1.5349899135 -0.512286758 0 1.0200067478 0.7442106138 0.4041493224 0 5.2522421147 0.4778194253 -0.3149269744 0 5.3410875947 2.9391297608 -0.6164343053 0 3.249718022 4.2906981474 -0.4860539305 0 0.4597589457 1.9798507675 -2.2180303615 0 -1.3302142785 3.6549479389 1.2995632341 0 -1.75991785 1.180119167 -2.9755104245 0 -3.5673645617 2.8616546583 0.5405849258 0 -3.7810412981 1.6142523522 -1.5954220203