Gaussian 16 GINC-HAMILTON26 APULGAR Optimization Cyfluthrin CONF1 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 112 112 762 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C22H18Cl2FNO3)] C1[X(C22H18Cl2FNO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 416.1447031999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.2236,-.4847,-2.1601;-4.6022,-1.1562,-.675;4.195,-3.0688,.4789;.9294,2.2587,-.1044;1.1261,1.9465,2.0974;1.6479,-2.7008,-.2599;2.8485,3.0111,-2.6713;-1.9334,3.1794,.5855;-1.8968,1.8283,-.0632;-1.0473,2.0959,1.1711;-3.1133,3.5795,1.4388;-1.3422,4.3453,-.1699;-3.0114,.8772,.03;.426,2.0965,1.1294;-3.2367,-.1185,-.8183;2.335,2.1668,-.2524;2.8456,.7514,-.0838;2.6034,2.6472,-1.6101;2.0033,-.3231,-.3231;4.1569,.5363,.3158;2.4492,-1.6155,-.0992;4.6275,-.7574,.479;3.7669,-1.818,.2857;.3927,-2.6825,.2982;.0997,-1.9832,1.4631;-.5826,-3.4329,-.3421;-1.1894,-2.0349,1.9748;-1.8636,-3.4804,.1873;-2.1757,-2.7786,1.3436;-1.3436,1.7935,-.9939;-1.411,1.6754,2.1018;-3.9413,3.9198,.814;-3.48,2.7736,2.0732;-2.8347,4.4042,2.097;-.8893,5.064,.5157;-.5922,4.0559,-.9022;-2.1355,4.8645,-.7107;-3.7155,.9884,.8457;2.8542,2.8355,.443;.9843,-.1725,-.6584;4.8163,1.3732,.507;5.6484,-.941,.7872;.8548,-1.4009,1.9757;-.3402,-3.9713,-1.2499;-1.4177,-1.4857,2.8794;-2.6232,-4.0636,-.3166;-3.1783,-2.8088,1.7477; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499888/Gau-4187810.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499888/" 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 Cyfluthrin CONF1 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 19 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 34.9688527 34.9688527 18.9984033 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 3 3 1 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 -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 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7208 1.721 1.3361 1.3424 1.4163 1.2039 1.3586 1.3738 1.1484 1.4992 1.5172 1.5101 1.5097 1.5221 1.4682 1.0833 1.4739 1.0842 1.0917 1.0893 1.0913 1.0917 1.0875 1.0915 1.3273 1.0833 1.5141 1.4649 1.0956 1.3861 1.3875 1.3853 1.0832 1.3863 1.0825 1.3877 1.3794 1.0821 1.3899 1.3872 1.3879 1.0826 1.3869 1.0829 1.3872 1.0825 1.3881 1.0821 1.0815 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 117.4123 118.6978 120.1552 118.0299 115.3003 121.0576 112.587 122.5351 114.4005 119.0873 114.6685 114.9248 124.9287 114.3598 122.3438 116.151 111.0862 110.5971 113.3362 109.9734 107.9738 107.6556 107.0853 110.8957 113.6721 109.3077 108.1814 107.4297 107.1051 125.0513 118.3415 116.6062 122.4083 113.6348 123.9476 113.8126 123.9172 122.2659 112.5647 104.915 111.3644 110.3668 109.8815 107.5322 120.0299 119.7119 120.2578 119.9749 121.1539 118.8488 119.9555 120.4507 119.593 122.4328 118.4391 119.122 119.2916 120.8067 119.8695 118.7524 119.9775 121.2684 122.6688 116.596 120.7156 119.0843 121.361 119.5547 119.4558 119.8965 120.6472 120.8309 119.0167 120.1524 120.5494 119.279 120.1687 119.3605 120.267 120.3724 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 18 18 16 16 1 1 -1 -2 181.1597 estimate D2E/DX2|estimate D2E/DX2 178.5038 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 3.7675 -175.1651 71.1012 -168.8523 -52.8159 -47.6841 133.2192 -30.5471 151.0542 3.5621 150.5224 -140.781 6.1792 -138.1579 4.772 3.1579 146.0878 -81.1201 40.2898 160.1075 -150.4335 -29.0236 90.7942 65.0106 -173.5795 -53.7617 -146.4586 -24.3149 95.2807 -75.636 46.5077 166.1033 66.6285 -171.2278 -51.6322 132.7159 -9.0348 -9.1142 -150.8649 157.9242 -21.689 -130.6159 49.771 11.1209 -168.4922 -53.0416 128.0446 19.5664 -159.3474 163.0115 -15.9022 1.595 -177.6028 -178.7859 2.0164 24.6297 -155.119 -92.2149 88.0363 149.3641 -30.3847 -176.5257 1.7329 3.2217 -178.5197 179.6423 -0.0334 -0.1058 -179.7816 176.9987 -3.9105 -1.2999 177.7908 -2.2545 179.8124 177.424 -0.5091 0.1859 -179.3289 -178.9414 1.5438 -177.9691 1.5399 -0.0163 179.4926 -178.8834 1.1618 -0.5489 179.4962 178.5899 -1.6694 0.1579 179.8985 0.4026 -179.6967 -179.6417 0.2589 0.3887 179.7744 -179.3499 0.0357 0.1322 -179.7141 -179.7673 0.3864 -0.5323 179.3139 -179.9125 -0.0663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 791 A 762 A 1222 791 3165.7352935786 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= 762 RedAO= T EigKep= 1.39D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 8.88D-07 NBFU= 759 Berny optimization. local minimum Step number 60 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00190 0.00231 0.00448 0.00665 0.01145 0.01583 0.01797 0.01942 0.02032 0.02102 0.02125 0.02201 0.02234 0.02246 0.02248 0.02263 0.02264 0.02286 0.02294 0.02304 0.02318 0.02331 0.02339 0.02456 0.02464 0.02545 0.02775 0.03106 0.03276 0.03872 0.04072 0.04656 0.04693 0.05139 0.05548 0.05581 0.05894 0.05932 0.06648 0.07853 0.08110 0.08577 0.09334 0.09848 0.10211 0.11352 0.12908 0.15027 0.15125 0.15516 0.15724 0.15831 0.15957 0.15996 0.16005 0.16007 0.16016 0.16019 0.16054 0.16096 0.16148 0.16309 0.16629 0.16683 0.17627 0.19539 0.20154 0.21796 0.21961 0.22117 0.22480 0.23184 0.23355 0.23879 0.24207 0.24757 0.24916 0.25183 0.25490 0.26057 0.26599 0.27508 0.29104 0.29404 0.29902 0.31014 0.31511 0.32317 0.32585 0.33433 0.34032 0.34426 0.34611 0.34632 0.34667 0.34792 0.34981 0.35416 0.35523 0.35617 0.35635 0.35679 0.35691 0.35722 0.35737 0.35838 0.35897 0.35959 0.36470 0.36540 0.37964 0.39264 0.42530 0.42739 0.43219 0.43727 0.44645 0.46004 0.46924 0.47548 0.47834 0.48059 0.48724 0.48823 0.49138 0.51499 0.53039 0.54898 0.56302 0.61086 0.73454 0.99557 1.40727 2.41854 -9.77503139e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 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 3.30605 3.31064 2.56277 2.57087 2.71901 2.29183 2.59239 2.63966 2.17648 2.85988 2.89677 2.86698 2.86648 2.90032 2.77938 2.04479 2.78760 2.04652 2.06868 2.06198 2.06761 2.06896 2.05878 2.06810 2.51650 2.04821 2.88020 2.77608 2.06674 2.62861 2.63565 2.63034 2.04434 2.63193 2.04800 2.63361 2.61468 2.04697 2.63380 2.62544 2.63225 2.04746 2.63581 2.04767 2.63707 2.04923 2.63424 2.04815 2.04710 2.03968 2.06369 2.09961 2.05196 2.01686 2.10076 1.97366 2.14065 1.99115 2.08701 1.98382 2.01216 2.15594 2.00531 2.12962 2.04423 1.94163 1.92171 1.97279 1.91408 1.89010 1.88401 1.87861 1.92566 1.96909 1.90695 1.89205 1.88234 1.88539 2.18872 2.06341 2.03097 2.13507 1.97559 2.17249 1.98205 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-0.00030 -0.00030 -0.00037 -0.00037 -0.00032 -0.00032 -0.00001 0.00006 -0.00001 0.00006 0.00004 -0.00000 0.00004 -0.00001 0.00002 -0.00003 -0.00005 -0.00010 -0.00003 -0.00003 0.00002 0.00001 -0.00001 -0.00000 0.00004 0.00004 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 0.00002 -0.00009 -0.00004 0.00001 -0.00003 0.00007 0.00003 0.00003 0.00007 -0.00002 0.00002 0.00001 -0.00007 0.00005 -0.00003 0.00005 0.00009 0.00001 0.00005 -0.00007 -0.00011 0.00001 -0.00003 3.30602 3.31064 2.56276 2.57088 2.71899 2.29184 2.59237 2.63964 2.17648 2.85983 2.89681 2.86700 2.86648 2.90031 2.77940 2.04479 2.78759 2.04651 2.06868 2.06198 2.06761 2.06896 2.05878 2.06810 2.51652 2.04821 2.88022 2.77608 2.06675 2.62860 2.63567 2.63033 2.04434 2.63194 2.04800 2.63362 2.61470 2.04696 2.63380 2.62545 2.63226 2.04746 2.63581 2.04767 2.63707 2.04923 2.63424 2.04815 2.04710 2.03965 2.06371 2.09961 2.05200 2.01684 2.10077 1.97365 2.14065 1.99117 2.08699 1.98382 2.01215 2.15591 2.00531 2.12962 2.04427 1.94164 1.92172 1.97279 1.91407 1.89010 1.88402 1.87861 1.92566 1.96910 1.90695 1.89205 1.88235 1.88538 2.18871 2.06341 2.03098 2.13506 1.97561 2.17249 1.98207 2.16956 2.13147 1.96048 1.83453 1.91872 1.94590 1.91596 1.88553 2.08890 2.08938 2.10487 2.09488 2.11075 2.07702 2.08806 2.10343 2.09166 2.14889 2.06286 2.07109 2.08008 2.12210 2.08066 2.07091 2.08584 2.12631 2.11445 2.04765 2.12016 2.07490 2.09805 2.11020 2.07743 2.08476 2.12097 2.10245 2.08301 2.09772 2.10077 2.08458 2.09772 2.09061 2.09636 2.09619 3.16370 3.12104 0.03547 -3.09786 1.33901 -2.82519 -0.79988 -0.61843 2.55177 -0.85052 2.33641 0.06925 2.64130 -2.45831 0.11373 -2.40838 0.06788 0.06318 2.53944 -1.42771 0.68862 2.78483 -2.63802 -0.52170 1.57452 1.12531 -3.04156 -0.94534 -2.62220 -0.50308 1.59435 -1.39606 0.72306 2.82049 1.09072 -3.07334 -0.97590 2.34474 -0.15439 -0.12868 -2.62780 2.59602 -0.53070 -2.43293 0.72353 0.03020 -3.09653 -0.99449 2.15557 0.25913 -2.87399 2.79160 -0.34153 0.03481 -3.09243 -3.12140 0.03454 0.32877 -2.80382 -1.72519 1.42541 2.46922 -0.66336 -3.09471 0.01128 0.03780 -3.13940 3.13224 -0.00130 -0.00026 -3.13380 3.12077 -0.04956 0.01410 3.12696 -0.02431 -3.13763 3.10929 -0.00403 -0.01907 3.13940 -3.13336 0.02511 -3.11270 0.01188 0.00131 3.12589 -3.10400 0.04621 -0.00964 3.14057 3.09880 -0.05110 0.00270 3.13598 0.00861 -3.13613 3.14153 -0.00321 0.00535 3.13103 -3.12776 -0.00208 -0.00079 -3.13388 -3.13921 0.01088 -0.00630 3.12680 -3.13186 0.00123 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001277 0.000319 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.562107e-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 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7495 1.7519 1.3562 1.3604 1.4388 1.2128 1.3718 1.3968 1.1517 1.5134 1.5329 1.5171 1.5169 1.5348 1.4708 1.0821 1.4751 1.083 1.0947 1.0912 1.0941 1.0948 1.0895 1.0944 1.3317 1.0839 1.5241 1.469 1.0937 1.391 1.3947 1.3919 1.0818 1.3928 1.0838 1.3936 1.3836 1.0832 1.3937 1.3893 1.3929 1.0835 1.3948 1.0836 1.3955 1.0844 1.394 1.0838 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.865 118.2406 120.299 117.5685 115.5576 120.3648 113.0823 122.6501 114.0845 119.5767 113.6647 115.2881 123.5263 114.8957 122.0181 117.1259 111.2473 110.106 113.0327 109.6684 108.2949 107.9461 107.6363 110.3322 112.8207 109.2604 108.4063 107.8504 108.0248 125.4044 118.2247 116.3658 122.3308 113.1932 124.4742 113.5634 124.3061 122.126 112.3274 105.108 109.9343 111.4918 109.7781 108.0341 119.6852 119.7121 120.6007 120.0266 120.9375 119.005 119.6376 120.5172 119.8436 123.1222 118.1931 118.665 119.1793 121.5882 119.213 118.6544 119.5094 121.8293 121.147 117.3234 121.4772 118.8831 120.2089 120.9061 119.0273 119.4479 121.5231 120.4607 119.3486 120.1905 120.3652 119.4378 120.1907 119.7835 120.1119 120.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 18 16 1 -1 181.2623 -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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 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145.5038 -81.8072 39.4493 159.5538 -151.1539 -29.8975 90.207 64.4665 -174.277 -54.1726 -150.2464 -28.8301 91.3448 -79.9948 41.4215 161.5964 62.4909 -176.0928 -55.9179 134.3415 -8.8439 -7.3776 -150.5631 148.7251 -30.4217 -139.4141 41.4391 1.7155 -177.4312 -56.9746 123.5088 14.855 -164.6616 159.9503 -19.5663 1.994 -177.1774 -178.845 1.9836 18.8541 -160.6295 -98.8254 81.691 141.4942 -37.9895 -177.313 0.6431 2.166 -179.8779 179.4621 -0.0743 -0.0168 -179.5532 178.806 -2.8376 0.8105 179.1669 -1.3911 -179.7712 178.1485 -0.2316 -1.0922 179.8744 -179.5304 1.4362 -178.344 0.6814 0.0751 179.1005 -177.8443 2.6463 -0.547 179.9436 177.5474 -2.9264 0.1509 179.6771 0.4916 -179.6907 179.9974 -0.1849 0.3056 179.3986 -179.2104 -0.1175 -0.0479 -179.5633 -179.864 0.6206 -0.3569 179.1585 -179.443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0622391759 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 0 416.1447031999997 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0.1801395 0.1251316 0.0901052 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= 787 787 787 787 787 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= 762 RedAO= T EigKep= 1.40D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.26D-07 NBFU= 759 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= 786 786 786 786 786 MxSgAt= 47 MxSgA2= 47. 1 1.35877377e+00 1.22491784e+00 -1.64498238e+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 9 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 0.008647994 -0.003169171 -0.011699482 -0.012461490 -0.008568502 0.001456258 0.004908218 -0.013009041 0.002635535 -0.009250211 0.003156323 -0.009525159 0.010167051 -0.001624567 0.013905756 0.004653026 -0.008885911 -0.006492819 0.001672979 0.002531825 -0.007532814 -0.002689930 0.006091384 -0.000122680 -0.003418569 -0.004009854 -0.007737608 0.004973711 -0.003313567 0.007342513 -0.003177505 0.000953831 0.003098076 0.001911385 0.002838094 -0.003132751 -0.000332737 0.002832296 0.003711045 -0.012741982 0.000156010 -0.000332973 0.001775557 0.005522533 0.004566040 0.010778194 0.001983727 -0.002615288 0.000034148 -0.000542921 0.000188050 -0.000309543 0.000227990 0.003360690 -0.004195210 0.002046006 -0.003048942 0.003707389 0.003058243 0.000868384 0.002955307 0.004367542 0.000987711 0.005465856 0.000233703 0.001952205 -0.001581938 0.008561321 -0.002023565 -0.008250732 0.000139356 0.002075443 0.003088119 0.002645696 0.003848881 0.000064189 -0.003333771 -0.003841982 -0.001134454 0.002390852 0.004056680 -0.003134570 -0.002983113 -0.001913912 -0.004212621 -0.000450266 0.001898421 0.001185307 0.000108987 0.001339919 0.001436281 0.000116404 -0.000318689 -0.001218464 0.000560260 -0.001699831 -0.000240684 -0.001423930 0.000641206 0.001023858 0.001681281 0.000938645 0.000793896 0.001022546 0.001876056 0.001900055 -0.001988052 -0.000014897 -0.001997692 0.000749849 -0.000710890 0.000012036 -0.000186332 0.000262394 -0.001941725 -0.000488331 0.000820499 0.000271704 0.000149393 0.001350365 0.000559304 0.000858536 0.000201924 0.000567769 -0.001468460 0.000281228 0.000967631 -0.000109540 -0.001077866 0.001437349 0.000326152 -0.000567048 -0.000264452 0.000754694 0.001236288 -0.001077285 -0.000526760 -0.000837568 -0.001326518 0.000017255 0.000346552 0.013905756 0.004159246 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.23520298698 -2150.23522516803 -0.000022181050 -2150.23522490657 0.000000261463 -2150.23522554092 -0.000000634345 -2150.23522555447 -0.000000013551 -2150.23522555710 -0.000000002637 -2150.23522555748 -0.000000000371 -2150.23522555731 0.000000000166 -2150.23522555746 -0.000000000146 -2150.23522555759 -0.000000000130 -2150.23522556 10 2.143029071471e+03 -1.130929179964e+04 3.888910249658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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) PT818731.600S Wed Oct 9 09:14:25 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 F 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 0.090432 0.063110 -0.182162 0.156718 -0.226957 -0.033491 -0.323329 0.550953 -0.111529 0.046698 -0.494113 -0.515904 -1.548819 -0.618381 0.871705 0.526225 0.685815 -0.456737 0.641736 -0.550062 -0.716280 0.041149 -0.233075 -0.630543 0.176776 -0.013744 0.005255 -0.420528 0.016576 0.200430 0.208275 0.172868 0.150793 0.168333 0.164564 0.159023 0.163117 0.192396 0.251787 0.204959 0.163450 0.177010 0.185469 0.158076 0.157157 0.167523 0.157275 -0.00000 -101.57271 -101.57147 -24.70329 -19.19503 -19.17881 -19.13381 -14.33707 -10.32686 -10.29568 -10.28880 -10.27151 -10.25792 -10.24367 -10.23625 -10.21197 -10.21076 -10.20312 -10.20281 -10.20232 -10.19440 -10.19388 -10.19257 -10.18137 -10.18072 -10.18020 -10.17913 -10.17507 -10.16417 -10.16164 -9.48730 -9.48602 -7.25209 -7.25089 -7.24194 -7.24172 -7.24060 -7.24046 -1.24104 -1.13649 -1.09657 -1.04801 -0.93736 -0.92422 -0.89826 -0.88828 -0.86419 -0.84354 -0.82079 -0.78059 -0.77535 -0.76145 -0.75733 -0.74359 -0.73232 -0.69645 -0.67512 -0.65874 -0.63862 -0.62048 -0.60635 -0.60428 -0.58570 -0.56818 -0.56500 -0.55368 -0.54367 -0.52441 -0.51385 -0.50928 -0.50139 -0.49550 -0.49117 -0.48851 -0.47578 -0.47250 -0.46563 -0.45460 -0.45099 -0.44191 -0.44078 -0.43341 -0.43151 -0.42456 -0.41890 -0.41362 -0.40912 -0.40385 -0.40086 -0.39724 -0.39002 -0.38758 -0.38226 -0.37756 -0.37542 -0.37007 -0.36650 -0.36251 -0.35494 -0.35284 -0.34608 -0.34121 -0.33816 -0.33591 -0.33406 -0.32233 -0.31031 -0.29234 -0.27580 -0.26457 -0.26273 -0.24647 -0.23722 -0.04281 -0.03507 -0.03170 -0.02042 -0.01883 -0.01338 -0.00923 -0.00396 0.00260 0.00801 0.01172 0.01546 0.01673 0.01953 0.02441 0.02821 0.03316 0.03585 0.03963 0.04050 0.04687 0.05114 0.05329 0.05622 0.06003 0.06242 0.06433 0.06964 0.07218 0.07804 0.08045 0.08528 0.08786 0.08969 0.09163 0.09303 0.09550 0.09773 0.10107 0.10250 0.10858 0.11061 0.11355 0.11680 0.11818 0.12046 0.12358 0.12612 0.12655 0.13056 0.13401 0.13560 0.13927 0.14039 0.14135 0.14453 0.14847 0.14972 0.15397 0.15461 0.15610 0.16136 0.16171 0.16560 0.16692 0.17004 0.17174 0.17510 0.17830 0.18038 0.18267 0.18466 0.18561 0.19021 0.19116 0.19487 0.19786 0.19952 0.20164 0.20551 0.20785 0.20887 0.21221 0.21285 0.21635 0.21874 0.21969 0.22093 0.22303 0.22440 0.22704 0.22751 0.23073 0.23266 0.23448 0.23806 0.23845 0.24249 0.24326 0.24468 0.24716 0.25020 0.25450 0.25685 0.25779 0.25905 0.26182 0.26417 0.26540 0.26675 0.27100 0.27155 0.27420 0.27688 0.27790 0.28432 0.28556 0.28742 0.29267 0.29298 0.29565 0.29703 0.29957 0.30410 0.30522 0.30799 0.31694 0.32025 0.32130 0.32453 0.32534 0.32862 0.33350 0.33686 0.34158 0.34216 0.34562 0.35093 0.35279 0.35577 0.35660 0.35827 0.36296 0.36599 0.36895 0.37118 0.37358 0.37547 0.38388 0.38498 0.38620 0.39062 0.39240 0.40156 0.40524 0.41402 0.41692 0.42141 0.42930 0.43349 0.44852 0.44888 0.45666 0.46238 0.46534 0.47067 0.47315 0.47906 0.48238 0.49174 0.49619 0.50494 0.51252 0.51518 0.51845 0.52422 0.52782 0.53023 0.53265 0.54910 0.55542 0.55999 0.56736 0.57041 0.57392 0.57456 0.58004 0.58330 0.58528 0.58898 0.59885 0.60473 0.60998 0.61451 0.62215 0.62635 0.63006 0.63411 0.63495 0.63695 0.64295 0.64876 0.65407 0.65813 0.66177 0.66313 0.66537 0.67256 0.67786 0.68198 0.68571 0.68638 0.69212 0.69493 0.69642 0.70135 0.70418 0.70700 0.71115 0.71253 0.71575 0.71986 0.72357 0.72773 0.73213 0.73869 0.74512 0.74654 0.75485 0.75843 0.76434 0.76467 0.76834 0.76900 0.77585 0.78316 0.78632 0.79243 0.79326 0.80196 0.80609 0.81007 0.81155 0.81625 0.81858 0.82870 0.83191 0.84073 0.84744 0.85130 0.85319 0.85659 0.86169 0.87313 0.87913 0.87979 0.89065 0.89346 0.90006 0.90421 0.90850 0.91530 0.92143 0.92462 0.92796 0.93296 0.93647 0.94401 0.95139 0.95376 0.95926 0.96069 0.96689 0.96981 0.97733 0.99257 0.99317 0.99802 1.00507 1.01123 1.01628 1.01942 1.02806 1.03411 1.03497 1.04800 1.05266 1.05499 1.06907 1.07311 1.07744 1.08365 1.08820 1.09234 1.10008 1.11154 1.11604 1.12793 1.12978 1.13815 1.15207 1.15522 1.16599 1.17043 1.18218 1.18890 1.20541 1.20844 1.21554 1.22551 1.23284 1.24513 1.25578 1.27072 1.28406 1.28653 1.30429 1.31054 1.31944 1.32736 1.33307 1.34416 1.35774 1.36658 1.37425 1.38185 1.39608 1.40363 1.41594 1.43044 1.44293 1.44847 1.45327 1.45825 1.46784 1.47303 1.47890 1.49045 1.50076 1.50416 1.50950 1.51216 1.51800 1.52545 1.52996 1.53276 1.54178 1.54557 1.55823 1.56404 1.57347 1.57567 1.57973 1.58299 1.59005 1.59486 1.60057 1.60915 1.61503 1.62003 1.63105 1.63512 1.64356 1.65235 1.65847 1.66439 1.67005 1.67416 1.68798 1.69372 1.70460 1.71016 1.71239 1.72016 1.72240 1.72401 1.73085 1.73190 1.74396 1.75666 1.76618 1.77354 1.78182 1.78642 1.80034 1.80670 1.81540 1.81882 1.82882 1.83397 1.84417 1.84888 1.85199 1.86118 1.87822 1.88492 1.89758 1.91257 1.91566 1.92019 1.92496 1.92879 1.93311 1.94105 1.94560 1.95039 1.96940 1.97026 1.98324 1.98596 1.99611 2.00181 2.00845 2.00922 2.01736 2.02419 2.03170 2.04100 2.04860 2.06364 2.06746 2.07239 2.08032 2.08741 2.09262 2.10018 2.10438 2.11249 2.11766 2.13925 2.14169 2.14547 2.17044 2.19226 2.19756 2.20659 2.22672 2.23100 2.23720 2.24515 2.25901 2.27228 2.28428 2.31009 2.31651 2.32004 2.32944 2.33494 2.34310 2.34517 2.35373 2.37718 2.38951 2.40923 2.42622 2.44268 2.45218 2.45579 2.46007 2.47691 2.48744 2.49203 2.49865 2.51628 2.52901 2.53978 2.54249 2.56174 2.57616 2.58086 2.59132 2.60661 2.62205 2.62650 2.63186 2.63998 2.65371 2.66073 2.66316 2.67372 2.69314 2.69554 2.70524 2.71624 2.72584 2.72767 2.73909 2.74347 2.75280 2.75872 2.76512 2.77105 2.77738 2.77797 2.79718 2.80603 2.80672 2.81977 2.82591 2.83116 2.83862 2.84279 2.84471 2.85332 2.85847 2.86943 2.88639 2.88998 2.89697 2.90335 2.91567 2.92211 2.94292 2.94688 2.95567 2.96175 2.96411 2.97995 2.98012 3.00613 3.01179 3.01912 3.03607 3.04508 3.06744 3.07820 3.09257 3.10095 3.10642 3.11395 3.12287 3.13854 3.14782 3.15679 3.17005 3.17980 3.18391 3.18409 3.20774 3.21904 3.22960 3.23543 3.26938 3.28105 3.30753 3.34395 3.36008 3.36562 3.36914 3.39844 3.42271 3.42549 3.45651 3.46559 3.53078 3.55241 3.56916 3.57514 3.60036 3.64424 3.65321 3.65445 3.70270 3.70905 3.72990 3.77606 3.78034 3.79146 3.81293 3.83064 3.84029 3.85400 3.89290 3.89947 3.96943 3.97117 3.98821 3.99737 4.01854 4.03796 4.06031 4.08085 4.10385 4.13743 4.16157 4.16796 4.17091 4.19909 4.23162 4.24302 4.31132 4.31897 4.53642 4.56283 4.63088 4.84155 4.85646 4.86832 5.12221 5.14607 5.16017 5.25224 5.43001 5.44587 5.66448 5.87302 5.89947 6.33732 6.46248 6.74754 9.79917 9.82406 23.53632 23.55112 23.62231 23.77003 23.79978 23.86828 23.89192 23.91489 23.95467 23.95858 23.96871 23.98744 23.99505 24.01274 24.03974 24.07911 24.08813 24.09983 24.17215 24.18699 24.19688 24.35411 25.96782 25.98589 26.05226 26.15208 26.63697 26.70173 35.88037 49.93358 49.98575 50.02618 66.80587 215.79780 215.82673 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 F 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 0.060080 0.074761 -0.194940 0.152033 -0.230409 -0.029519 -0.315400 0.427980 0.079019 0.034251 -0.499975 -0.508398 -1.593774 -0.593580 0.847712 0.603725 0.628662 -0.517989 0.775146 -0.534231 -0.629190 0.042816 -0.504472 -0.514875 0.191569 -0.066933 -0.140857 -0.295092 0.017853 0.200243 0.204945 0.173264 0.152221 0.169853 0.164780 0.157399 0.164408 0.195624 0.253796 0.207521 0.166751 0.179243 0.181827 0.161614 0.162696 0.174335 0.163507 -0.00000 1.50030835e+00 1.14912847e+00 -1.70223352e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.8134 2.9208 -4.3266 6.4647 -176.0385 -191.0635 -198.2056 -2.4064 -3.0523 -12.7031 12.3974 -2.6276 -9.7697 -2.4064 -3.0523 -12.7031 -49.3540 15.9697 -35.3980 76.3613 73.3815 -58.3474 49.5436 -72.1722 -32.2676 25.1830 -8177.1470 -6017.9838 -1903.9937 -192.2389 29.5291 23.0748 -336.6845 81.7771 -153.7289 -2453.0801 -1815.1627 -1467.4119 -88.9612 106.2751 173.5619 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-HAMILTON26 APULGAR Optimization Cyfluthrin CONF1 octanol EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 416.1447031999997 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Optimization Cyfluthrin CONF1 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 19 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 34.9688527 34.9688527 18.9984033 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 3 3 1 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 14.2400000 14.2400000 6.7500000 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 (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 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7495 1.7519 1.3562 1.3604 1.4388 1.2128 1.3718 1.3968 1.1517 1.5134 1.5329 1.5171 1.5169 1.5348 1.4708 1.0821 1.4751 1.083 1.0947 1.0912 1.0941 1.0948 1.0895 1.0944 1.3317 1.0839 1.5241 1.469 1.0937 1.391 1.3947 1.3919 1.0818 1.3928 1.0838 1.3936 1.3836 1.0832 1.3937 1.3893 1.3929 1.0835 1.3948 1.0836 1.3955 1.0844 1.394 1.0838 1.0833 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.865 118.2406 120.299 117.5685 115.5576 120.3648 113.0823 122.6501 114.0845 119.5767 113.6647 115.2881 123.5263 114.8957 122.0181 117.1259 111.2473 110.106 113.0327 109.6684 108.2949 107.9461 107.6363 110.3322 112.8207 109.2604 108.4063 107.8504 108.0248 125.4044 118.2247 116.3658 122.3308 113.1932 124.4742 113.5634 124.3061 122.126 112.3274 105.108 109.9343 111.4918 109.7781 108.0341 119.6852 119.7121 120.6007 120.0266 120.9375 119.005 119.6376 120.5172 119.8436 123.1222 118.1931 118.665 119.1793 121.5882 119.213 118.6544 119.5094 121.8293 121.147 117.3234 121.4772 118.8831 120.2089 120.9061 119.0273 119.4479 121.5231 120.4607 119.3486 120.1905 120.3652 119.4378 120.1907 119.7835 120.1119 120.1028 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 18 18 16 16 1 1 -1 -2 181.2623 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.8174 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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 47 2.0338 -177.4945 76.7194 -161.8735 -45.8325 -35.4437 146.1926 -48.7333 133.861 3.9668 151.3331 -140.8494 6.5169 -137.9906 3.8907 3.6225 145.5038 -81.8072 39.4493 159.5538 -151.1539 -29.8975 90.207 64.4665 -174.277 -54.1726 -150.2464 -28.8301 91.3448 -79.9948 41.4215 161.5964 62.4909 -176.0928 -55.9179 134.3415 -8.8439 -7.3776 -150.5631 148.7251 -30.4217 -139.4141 41.4391 1.7155 -177.4312 -56.9746 123.5088 14.855 -164.6616 159.9503 -19.5663 1.994 -177.1774 -178.845 1.9836 18.8541 -160.6295 -98.8254 81.691 141.4942 -37.9895 -177.313 0.6431 2.166 -179.8779 179.4621 -0.0743 -0.0168 -179.5532 178.806 -2.8376 0.8105 179.1669 -1.3911 -179.7712 178.1485 -0.2316 -1.0922 179.8744 -179.5304 1.4362 -178.344 0.6814 0.0751 179.1005 -177.8443 2.6463 -0.547 179.9436 177.5474 -2.9264 0.1509 179.6771 0.4916 -179.6907 179.9974 -0.1849 0.3056 179.3986 -179.2104 -0.1175 -0.0479 -179.5633 -179.864 0.6206 -0.3569 179.1585 -179.443 0.0724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00106 0.00173 0.00183 0.00245 0.00381 0.00589 0.01343 0.01578 0.01658 0.01714 0.01740 0.01787 0.01811 0.01836 0.01872 0.02001 0.02075 0.02139 0.02171 0.02249 0.02376 0.02416 0.02554 0.02605 0.02654 0.02808 0.02906 0.02921 0.02950 0.03069 0.03117 0.03413 0.03712 0.04058 0.04411 0.04494 0.04581 0.04695 0.05307 0.06011 0.06078 0.06372 0.06651 0.07342 0.07577 0.08591 0.09893 0.10187 0.10672 0.10733 0.11065 0.11161 0.11558 0.11909 0.11933 0.12113 0.12124 0.12370 0.12406 0.12507 0.12592 0.13347 0.13923 0.14493 0.14854 0.16079 0.16291 0.16650 0.17104 0.17781 0.18159 0.18389 0.18502 0.18837 0.18987 0.19333 0.19399 0.20057 0.20570 0.21336 0.21864 0.22361 0.22663 0.24419 0.24985 0.25934 0.26327 0.26747 0.28150 0.29705 0.30017 0.30174 0.30508 0.31622 0.32263 0.32827 0.32917 0.33037 0.33172 0.33492 0.33668 0.33712 0.34359 0.34720 0.35049 0.35509 0.35556 0.35682 0.35762 0.35811 0.35916 0.35988 0.36057 0.36085 0.36191 0.36271 0.36658 0.37078 0.39808 0.40998 0.42103 0.42896 0.43555 0.44690 0.46346 0.46624 0.46759 0.47340 0.49976 0.51298 0.53598 0.62146 0.81974 1.25413 1.93175 Angle between quadratic step and forces= 68.39 degrees. 1 2 0.00027810 0.00000003 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 3.30605 3.31064 2.56277 2.57087 2.71901 2.29183 2.59239 2.63966 2.17648 2.85988 2.89677 2.86698 2.86648 2.90032 2.77938 2.04479 2.78760 2.04652 2.06868 2.06198 2.06761 2.06896 2.05878 2.06810 2.51650 2.04821 2.88020 2.77608 2.06674 2.62861 2.63565 2.63034 2.04434 2.63193 2.04800 2.63361 2.61468 2.04697 2.63380 2.62544 2.63225 2.04746 2.63581 2.04767 2.63707 2.04923 2.63424 2.04815 2.04710 2.03968 2.06369 2.09961 2.05196 2.01686 2.10076 1.97366 2.14065 1.99115 2.08701 1.98382 2.01216 2.15594 2.00531 2.12962 2.04423 1.94163 1.92171 1.97279 1.91408 1.89010 1.88401 1.87861 1.92566 1.96909 1.90695 1.89205 1.88234 1.88539 2.18872 2.06341 2.03097 2.13507 1.97559 2.17249 1.98205 2.16955 2.13150 1.96048 1.83448 1.91871 1.94590 1.91599 1.88555 2.08890 2.08937 2.10488 2.09486 2.11076 2.07703 2.08807 2.10342 2.09167 2.14889 2.06286 2.07110 2.08007 2.12211 2.08066 2.07091 2.08583 2.12632 2.11441 2.04768 2.12018 2.07490 2.09804 2.11021 2.07742 2.08476 2.12098 2.10244 2.08303 2.09772 2.10077 2.08458 2.09772 2.09062 2.09635 2.09619 3.16362 3.12095 0.03550 -3.09786 1.33901 -2.82523 -0.79993 -0.61861 2.55154 -0.85056 2.33632 0.06923 2.64126 -2.45829 0.11374 -2.40839 0.06791 0.06322 2.53952 -1.42780 0.68852 2.78474 -2.63813 -0.52181 1.57441 1.12515 -3.04171 -0.94549 -2.62229 -0.50318 1.59427 -1.39617 0.72294 2.82039 1.09067 -3.07340 -0.97595 2.34470 -0.15436 -0.12876 -2.62782 2.59574 -0.53096 -2.43324 0.72325 0.02994 -3.09676 -0.99439 2.15564 0.25927 -2.87389 2.79166 -0.34150 0.03480 -3.09233 -3.12143 0.03462 0.32907 -2.80351 -1.72483 1.42578 2.46954 -0.66304 -3.09470 0.01122 0.03780 -3.13946 3.13220 -0.00130 -0.00029 -3.13379 3.12075 -0.04953 0.01415 3.12705 -0.02428 -3.13760 3.10928 -0.00404 -0.01906 3.13940 -3.13340 0.02507 -3.11269 0.01189 0.00131 3.12589 -3.10397 0.04619 -0.00955 3.14061 3.09879 -0.05108 0.00263 3.13596 0.00858 -3.13620 3.14155 -0.00323 0.00533 3.13110 -3.12781 -0.00205 -0.00084 -3.13397 -3.13922 0.01083 -0.00623 3.12691 -3.13187 0.00126 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 -0.00001 0.00002 -0.00001 0.00011 0.00011 -0.00004 -0.00001 0.00003 0.00005 0.00010 0.00012 0.00021 0.00003 0.00014 -0.00003 -0.00001 -0.00010 -0.00008 0.00006 -0.00004 0.00002 -0.00009 0.00016 0.00015 0.00015 0.00020 0.00019 0.00019 0.00024 0.00023 0.00023 0.00019 0.00020 0.00019 0.00018 0.00019 0.00018 0.00013 0.00014 0.00013 0.00006 -0.00006 0.00011 -0.00001 -0.00014 -0.00016 -0.00013 -0.00015 -0.00017 -0.00019 -0.00015 -0.00012 -0.00018 -0.00014 -0.00005 -0.00002 -0.00005 -0.00013 -0.00003 -0.00011 -0.00025 -0.00028 -0.00033 -0.00037 -0.00028 -0.00031 -0.00006 0.00003 -0.00002 0.00007 0.00011 0.00005 0.00008 0.00002 0.00002 -0.00006 -0.00007 -0.00015 -0.00004 -0.00005 0.00002 0.00001 -0.00001 0.00002 0.00008 0.00010 -0.00002 -0.00005 -0.00002 -0.00004 0.00000 0.00005 -0.00011 -0.00007 -0.00001 -0.00005 0.00009 0.00006 0.00004 0.00006 -0.00001 0.00002 0.00000 -0.00006 0.00003 -0.00003 0.00005 0.00012 0.00002 0.00009 -0.00007 -0.00014 -0.00001 -0.00008 3.30600 3.31065 2.56275 2.57090 2.71898 2.29185 2.59236 2.63964 2.17648 2.85983 2.89685 2.86701 2.86648 2.90028 2.77942 2.04479 2.78756 2.04651 2.06868 2.06198 2.06760 2.06896 2.05878 2.06811 2.51653 2.04820 2.88023 2.77608 2.06675 2.62860 2.63568 2.63033 2.04434 2.63195 2.04800 2.63363 2.61471 2.04697 2.63380 2.62547 2.63227 2.04746 2.63581 2.04767 2.63706 2.04923 2.63424 2.04815 2.04710 2.03961 2.06370 2.09961 2.05200 2.01684 2.10076 1.97366 2.14062 1.99118 2.08693 1.98386 2.01216 2.15590 2.00529 2.12967 2.04427 1.94162 1.92171 1.97277 1.91407 1.89011 1.88403 1.87862 1.92566 1.96911 1.90695 1.89205 1.88235 1.88537 2.18872 2.06338 2.03099 2.13505 1.97563 2.17247 1.98207 2.16958 2.13146 1.96046 1.83457 1.91874 1.94588 1.91594 1.88554 2.08888 2.08940 2.10487 2.09489 2.11075 2.07701 2.08805 2.10345 2.09166 2.14886 2.06289 2.07109 2.08009 2.12210 2.08065 2.07092 2.08584 2.12630 2.11447 2.04764 2.12016 2.07490 2.09807 2.11018 2.07743 2.08475 2.12097 2.10245 2.08300 2.09774 2.10077 2.08458 2.09772 2.09061 2.09637 2.09618 3.16374 3.12106 0.03545 -3.09787 1.33903 -2.82518 -0.79983 -0.61848 2.55175 -0.85053 2.33645 0.06921 2.64125 -2.45839 0.11366 -2.40833 0.06786 0.06324 2.53943 -1.42764 0.68867 2.78489 -2.63793 -0.52162 1.57460 1.12539 -3.04148 -0.94526 -2.62210 -0.50298 1.59446 -1.39599 0.72313 2.82057 1.09080 -3.07326 -0.97583 2.34476 -0.15442 -0.12865 -2.62783 2.59560 -0.53112 -2.43336 0.72310 0.02977 -3.09695 -0.99455 2.15552 0.25909 -2.87403 2.79161 -0.34151 0.03476 -3.09246 -3.12146 0.03451 0.32882 -2.80380 -1.72516 1.42541 2.46926 -0.66335 -3.09475 0.01126 0.03778 -3.13940 3.13232 -0.00125 -0.00022 -3.13378 3.12078 -0.04959 0.01408 3.12690 -0.02432 -3.13765 3.10930 -0.00403 -0.01907 3.13942 -3.13332 0.02517 -3.11271 0.01184 0.00129 3.12585 -3.10397 0.04623 -0.00966 3.14054 3.09877 -0.05112 0.00272 3.13602 0.00862 -3.13613 3.14154 -0.00321 0.00534 3.13104 -3.12778 -0.00208 -0.00078 -3.13385 -3.13919 0.01092 -0.00630 3.12677 -3.13188 0.00119 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000021 0.000004 0.001163 0.000278 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.525678e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 2 3 4 4 5 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 16 16 16 17 17 19 19 20 20 21 22 22 24 24 25 25 26 26 27 27 28 28 29 15 15 23 14 16 14 21 24 18 9 10 11 12 10 13 30 14 31 32 33 34 35 36 37 15 38 17 18 39 19 20 21 40 22 41 23 23 42 25 26 27 43 28 44 29 45 29 46 47 1.7495 1.7519 1.3562 1.3604 1.4388 1.2128 1.3718 1.3968 1.1517 1.5134 1.5329 1.5171 1.5169 1.5348 1.4708 1.0821 1.4751 1.083 1.0947 1.0912 1.0941 1.0948 1.0895 1.0944 1.3317 1.0839 1.5241 1.469 1.0937 1.391 1.3947 1.3919 1.0818 1.3928 1.0838 1.3936 1.3836 1.0832 1.3937 1.3893 1.3929 1.0835 1.3948 1.0836 1.3955 1.0844 1.394 1.0838 1.0833 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 21 9 9 10 10 11 8 8 10 10 13 8 8 9 9 14 8 8 8 32 32 33 8 8 8 35 35 36 9 9 15 4 4 5 1 1 2 4 4 4 17 17 18 16 16 19 17 17 21 17 17 22 6 6 19 20 20 23 3 3 21 6 6 25 24 24 27 24 24 28 25 25 29 26 26 29 27 27 28 4 6 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 16 24 11 12 11 12 12 13 30 13 30 30 14 31 14 31 31 32 33 34 33 34 34 35 36 37 36 37 37 15 38 38 5 10 10 2 13 13 17 18 39 18 39 39 19 20 20 21 40 40 22 41 41 19 23 23 23 42 42 21 22 22 25 26 26 27 43 43 28 44 44 29 45 45 29 46 46 28 47 47 116.865 118.2406 120.299 117.5685 115.5576 120.3648 113.0823 122.6501 114.0845 119.5767 113.6647 115.2881 123.5263 114.8957 122.0181 117.1259 111.2473 110.106 113.0327 109.6684 108.2949 107.9461 107.6363 110.3322 112.8207 109.2604 108.4063 107.8504 108.0248 125.4044 118.2247 116.3658 122.3308 113.1932 124.4742 113.5634 124.3061 122.126 112.3274 105.108 109.9343 111.4918 109.7781 108.0341 119.6852 119.7121 120.6007 120.0266 120.9375 119.005 119.6376 120.5172 119.8436 123.1222 118.1931 118.665 119.1793 121.5882 119.213 118.6544 119.5094 121.8293 121.147 117.3234 121.4772 118.8831 120.2089 120.9061 119.0273 119.4479 121.5231 120.4607 119.3486 120.1905 120.3652 119.4378 120.1907 119.7835 120.1119 120.1028 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 18 16 1 -1 181.2623 -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 16 16 14 14 14 24 24 21 21 11 11 12 12 11 11 12 12 9 9 9 10 10 10 12 12 12 9 9 9 10 10 10 11 11 11 13 13 30 30 8 8 10 10 30 30 8 8 9 9 31 31 9 9 38 38 4 4 18 18 39 39 16 16 20 20 16 16 19 19 17 17 40 40 17 17 41 41 6 6 19 19 20 20 42 42 6 6 26 26 6 6 25 25 24 24 43 43 24 24 44 44 25 25 45 45 26 26 46 4 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 24 24 24 24 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 14 14 16 16 16 21 21 24 24 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 10 10 10 10 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 5 10 17 18 39 19 23 25 26 13 30 13 30 14 31 14 31 32 33 34 32 33 34 32 33 34 35 36 37 35 36 37 35 36 37 14 31 14 31 15 38 15 38 15 38 4 5 4 5 4 5 1 2 1 2 19 20 19 20 19 20 21 40 21 40 22 41 22 41 6 23 6 23 23 42 23 42 3 22 3 22 3 21 3 21 27 43 27 43 28 44 28 44 29 45 29 45 29 46 29 46 28 47 28 47 27 47 27 2.0338 -177.4945 76.7194 -161.8735 -45.8325 -35.4437 146.1926 -48.7333 133.861 3.9668 151.3331 -140.8494 6.5169 -137.9906 3.8907 3.6225 145.5038 -81.8072 39.4493 159.5538 -151.1539 -29.8975 90.207 64.4665 -174.277 -54.1726 -150.2464 -28.8301 91.3448 -79.9948 41.4215 161.5964 62.4909 -176.0928 -55.9179 134.3415 -8.8439 -7.3776 -150.5631 148.7251 -30.4217 -139.4141 41.4391 1.7155 -177.4312 -56.9746 123.5088 14.855 -164.6616 159.9503 -19.5663 1.994 -177.1774 -178.845 1.9836 18.8541 -160.6295 -98.8254 81.691 141.4942 -37.9895 -177.313 0.6431 2.166 -179.8779 179.4621 -0.0743 -0.0168 -179.5532 178.806 -2.8376 0.8105 179.1669 -1.3911 -179.7712 178.1485 -0.2316 -1.0922 179.8744 -179.5304 1.4362 -178.344 0.6814 0.0751 179.1005 -177.8443 2.6463 -0.547 179.9436 177.5474 -2.9264 0.1509 179.6771 0.4916 -179.6907 179.9974 -0.1849 0.3056 179.3986 -179.2104 -0.1175 -0.0479 -179.5633 -179.864 0.6206 -0.3569 179.1585 -179.443 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 791 A 762 A 762 1222 791 112 112 3127.1768813674 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 -0.0610288915 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.929232 0.000000 7.941891 9.474918 0.000000 4.756617 6.570750 6.316924 0.000000 6.223589 7.264535 6.285665 2.255314 0.000000 5.435496 6.817642 2.692241 5.028685 5.355038 0.000000 6.300688 8.880794 7.050725 3.316202 5.178129 6.469610 0.000000 4.590929 5.268234 8.896603 3.101713 3.618412 7.060948 5.779445 0.000000 3.179683 4.110603 7.987132 2.844290 3.749008 5.890415 5.567677 1.513383 0.000000 4.514879 5.236803 7.537094 2.368027 2.381633 5.781332 5.572567 1.532905 1.534783 0.000000 5.482036 5.400456 10.103854 4.553600 4.591775 8.202960 7.253182 1.517142 2.628457 2.580341 0.000000 5.236399 6.424870 9.358673 3.093269 4.063007 7.750007 4.994199 1.516878 2.591547 2.646043 2.531228 0.000000 2.731337 2.706257 8.426916 4.162054 4.814230 6.051585 6.835599 2.618257 1.470783 2.597527 3.074396 3.870118 0.000000 5.146336 6.363613 6.556315 1.360445 1.212785 5.220599 4.616872 2.650223 2.632924 1.475136 3.860027 3.116475 3.833513 0.000000 1.749484 1.751913 8.452525 4.874398 5.804470 5.897285 7.165541 3.810784 2.491178 3.762893 4.320199 4.866200 1.331674 4.798276 0.000000 5.795155 7.818969 5.637073 1.438838 2.672117 4.950969 2.620491 4.484819 4.269285 3.698627 5.907348 4.257318 5.536601 2.385409 6.140929 0.000000 5.937372 7.917792 4.113247 2.461600 3.124408 3.686322 3.471986 5.469396 4.934832 4.381373 6.852951 5.540406 5.949131 3.099226 6.373036 1.524139 0.000000 5.929174 8.315541 6.345669 2.308713 4.054946 5.706908 1.151742 5.070116 4.851921 4.648416 6.551659 4.483219 6.146936 3.562648 6.593010 1.469037 2.474202 0.000000 5.028900 6.899728 3.628736 2.793405 3.492982 2.430252 4.284249 5.410856 4.535617 4.217164 6.745373 5.781741 5.260387 3.270307 5.488146 2.521456 1.390998 3.377097 0.000000 7.264148 9.230072 3.632808 3.729573 3.953300 4.168454 4.060331 6.737285 6.297909 5.617629 8.080712 6.732437 7.306730 4.244348 7.729835 2.524973 1.394726 3.231054 2.419776 0.000000 5.730563 7.401609 2.365173 4.167354 4.503830 1.371833 5.418771 6.630217 5.653905 5.340740 7.881249 7.123889 6.143648 4.476093 6.213180 3.804237 2.410395 4.601374 1.391913 2.797874 0.000000 7.764123 9.620294 2.366882 4.850160 4.893543 3.656171 5.221740 7.763912 7.155838 6.521013 9.067964 7.922572 7.978175 5.246880 8.267683 3.805497 2.409610 4.480693 2.791581 1.392756 2.427057 0.000000 7.085525 8.788047 1.356161 5.003579 5.103143 2.372904 5.787141 7.698696 6.865311 6.384623 8.961331 8.071489 7.458921 5.320647 7.591709 4.281170 2.757205 5.023359 2.395979 2.394421 1.393648 1.383629 0.000000 4.663051 5.592749 3.963023 4.916991 5.124723 1.396848 6.922617 6.358513 5.108593 5.096627 7.343319 7.265733 5.009067 4.874304 4.827016 5.227640 4.239331 6.095807 2.887693 5.011919 2.376246 4.745820 3.574571 0.000000 5.073608 5.528412 4.504896 4.699983 4.350556 2.430573 7.237486 5.798058 4.732845 4.410218 6.616420 6.857632 4.634704 4.277963 4.770771 5.154678 4.327533 6.270009 3.176936 5.120309 2.938929 4.997477 4.016906 1.393748 0.000000 4.019869 4.806838 5.012469 5.622395 6.140937 2.379705 7.475948 6.679344 5.269838 5.627755 7.594061 7.626796 4.866599 5.679247 4.327697 6.104569 5.267034 6.779201 3.879332 6.149576 3.500504 5.922598 4.723482 1.389325 2.427951 0.000000 4.881444 4.605585 5.876580 5.230959 4.797116 3.689137 8.051755 5.541437 4.483513 4.292094 6.084150 6.810695 4.014714 4.609248 4.156469 5.981460 5.416244 7.091524 4.311386 6.340302 4.279683 6.341727 5.404690 2.399638 1.392928 2.792256 0.000000 3.790802 3.719648 6.272551 6.075687 6.461297 3.658039 8.273063 6.459815 5.051541 5.535462 7.135476 7.587869 4.285906 5.931940 3.650316 6.818950 6.193830 7.550096 4.854514 7.196801 4.684204 7.092525 5.947929 2.399229 2.794054 1.394810 2.413098 0.000000 4.263304 3.585974 6.641033 5.898844 5.867403 4.169378 8.538761 5.896161 4.655242 4.901039 6.369786 7.188006 3.816999 5.449536 3.546066 6.765355 6.259914 7.692517 5.035678 7.281747 5.000468 7.274763 6.234749 2.773650 2.420414 2.419594 1.395475 1.393978 0.000000 2.732310 4.452305 7.626190 2.436595 3.966629 5.573154 4.697346 2.190366 1.082057 2.204446 3.516093 2.684026 2.166497 2.767141 2.706797 3.763800 4.450980 4.094722 4.079331 5.839241 5.264773 6.724890 6.467324 4.977690 4.876010 5.098097 4.872693 5.101985 4.989090 0.000000 5.036051 5.201410 7.691036 3.275700 2.576811 5.931650 6.561609 2.218178 2.245901 1.082971 2.672570 3.520005 2.777789 2.122905 3.989812 4.479453 4.953993 5.579929 4.679505 6.097078 5.618863 6.867785 6.642814 5.103123 4.171553 5.671364 3.830939 5.422748 4.546679 3.104971 0.000000 5.489823 5.308654 10.906125 5.243382 5.584889 8.886786 7.654362 2.154510 3.072587 3.462155 1.094696 2.821036 3.305260 4.747971 4.363053 6.619282 7.616225 7.082349 7.469123 8.890279 8.624402 9.895316 9.759229 7.997495 7.381413 8.090107 6.787654 7.554450 6.881430 3.831172 3.659175 0.000000 5.504507 4.931686 9.983477 4.970867 4.712259 7.999758 7.920223 2.188089 2.832021 2.702055 1.091152 3.491339 2.841617 4.095994 4.094302 6.333104 7.081581 7.133270 6.814448 8.299840 7.817750 9.162383 8.930806 7.012848 6.173179 7.234425 5.460984 6.636000 5.724499 3.872378 2.383191 1.771691 0.000000 6.503118 6.470421 10.543413 4.895931 4.632349 8.841609 7.520319 2.148546 3.508353 3.077347 1.094133 2.734323 4.116888 4.109065 5.389905 6.126826 7.167505 6.804634 7.238332 8.295143 8.400290 9.345834 9.372873 8.056040 7.239320 8.438421 6.773976 8.041675 7.211033 4.325603 3.097053 1.770194 1.763848 0.000000 6.285430 7.353509 9.721821 3.487731 4.003231 8.331457 5.306583 2.157246 3.463123 3.077675 2.808702 1.094848 4.737122 3.325878 5.833811 4.454277 5.818149 4.761039 6.251968 6.874711 7.593730 8.124451 8.416691 7.904622 7.378153 8.402172 7.367516 8.394297 7.892734 3.656208 3.801120 3.230824 3.783452 2.564988 0.000000 4.964025 6.623533 8.693817 2.420069 3.908944 7.192810 3.919639 2.183971 2.723320 2.851901 3.489284 1.089457 4.124263 2.899594 4.944834 3.448102 4.780811 3.467025 5.104866 5.964617 6.482111 7.181382 7.381772 6.871767 6.630559 7.261307 6.783112 7.405308 7.173907 2.396941 3.882074 3.797527 4.346425 3.763581 1.771684 0.000000 5.342595 6.453817 10.266340 4.038586 5.146875 8.538485 5.535093 2.143314 3.095115 3.528035 2.741052 1.094393 4.137474 4.163654 5.002689 5.187681 6.473340 5.207480 6.651552 7.689749 7.988197 8.876554 8.987838 8.003932 7.667816 8.213214 7.523256 8.083110 7.738122 3.140003 4.340324 2.585977 3.774966 3.008321 1.769451 1.767053 0.000000 3.697627 2.792412 9.009590 4.864648 5.086824 6.666271 7.740140 2.876839 2.201318 2.880132 2.803202 4.296654 1.083867 4.265401 2.056724 6.249886 6.657859 6.989249 5.988517 7.970331 6.804232 8.616696 8.088455 5.519831 4.922132 5.416076 4.058537 4.647624 3.892996 3.117204 2.681331 3.068013 2.223164 3.808965 5.015123 4.763580 4.548105 0.000000 6.751747 8.598086 6.085526 2.083122 2.473984 5.712810 3.132555 4.758242 4.848115 3.998446 6.060073 4.432407 6.174090 2.584375 6.930962 1.093673 2.155739 2.085419 3.337407 2.691893 4.497126 4.046223 4.756627 5.996540 5.741365 6.981334 6.543122 7.654207 7.459675 4.506490 4.677623 6.845015 6.516301 6.085170 4.356541 3.748081 5.421537 6.766470 0.000000 3.988094 5.860658 4.498378 2.440756 3.449699 2.673819 4.377705 4.639973 3.596166 3.527290 5.961771 5.133211 4.235217 2.901513 4.414391 2.730891 2.156955 3.507258 1.081817 3.404484 2.137295 3.873353 3.374369 2.641405 2.911492 3.377185 3.788888 4.161848 4.336874 3.129450 4.042640 6.613731 6.013159 6.568589 5.741625 4.522816 5.928932 5.019751 3.657498 0.000000 8.046807 10.056617 4.510773 4.093188 4.231113 5.251834 3.977902 7.075488 6.840819 6.068967 8.402018 6.883547 7.974080 4.620465 8.492548 2.728515 2.157520 3.248824 3.402922 1.083753 3.881421 2.148616 3.377524 6.068879 6.093566 7.205563 7.262707 8.217279 8.244924 6.385141 6.587511 9.215515 8.713610 8.494781 6.881808 6.105841 7.842151 8.619058 2.528399 4.303215 0.000000 8.833244 10.680394 2.590957 5.827877 5.729035 4.505867 5.929678 8.756379 8.208469 7.511726 10.042588 8.865787 9.045822 6.195362 9.346272 4.689196 3.402915 5.276555 3.874450 2.166471 3.397455 1.083208 2.133243 5.661593 5.898988 6.843763 7.255491 8.040544 8.222595 7.785327 7.825489 10.892981 10.140032 10.263066 8.997175 8.118878 9.832438 9.661539 4.774803 4.956117 2.499527 0.000000 5.859941 6.426453 4.124861 4.530258 3.780574 2.674434 7.089758 5.892155 5.041657 4.398416 6.729812 6.867651 5.189424 3.995415 5.536037 4.795730 3.905813 6.048505 3.002772 4.519254 2.759609 4.389153 3.576682 2.153148 1.083468 3.405627 2.159744 3.877475 3.406826 5.206130 4.123374 7.600573 6.332733 7.207275 7.242858 6.629456 7.777631 5.432718 5.214455 3.034742 5.428219 5.226837 0.000000 4.169690 5.307476 5.044392 6.102342 6.883794 2.581007 7.502422 7.354430 5.904538 6.393964 8.354803 8.170480 5.551037 6.366199 4.850568 6.462070 5.572559 6.940090 4.204285 6.384917 3.730396 6.080356 4.857162 2.141172 3.401159 1.083580 3.875598 2.167965 3.410155 5.563705 6.561083 8.781480 8.076685 9.225718 8.994712 7.702100 8.701001 6.208585 7.410364 3.782095 7.444417 6.959202 4.287200 0.000000 5.569585 4.970964 6.507455 5.466806 4.633899 4.569177 8.512248 5.431497 4.617635 4.179219 5.761827 6.781988 4.170350 4.598494 4.575045 6.273795 5.840777 7.491987 4.912588 6.728501 4.984048 6.808927 6.004087 3.381937 2.144024 3.876654 1.084406 3.397666 2.155285 5.202443 3.475243 6.538804 5.028576 6.344285 7.219606 6.898011 7.521584 3.961486 6.683129 4.436409 7.563560 7.683445 2.480974 4.959950 0.000000 3.754206 3.394493 7.135800 6.839838 7.399353 4.523653 8.873575 7.000070 5.555438 6.255193 7.603864 8.109546 4.616846 6.773264 3.717398 7.638089 7.078987 8.243347 5.739388 8.114683 5.591856 8.017473 6.856321 3.380586 3.877856 2.146198 3.397354 1.083833 2.153464 5.570149 6.182791 7.886491 7.105749 8.576471 8.987537 7.946487 8.482880 4.974746 8.522769 4.989850 9.134182 8.965625 4.961259 2.494114 4.296468 0.000000 4.569006 3.127988 7.706626 6.559134 6.459054 5.252598 9.311804 6.050552 4.901068 5.229184 6.278076 7.433524 3.815021 6.009008 3.533680 7.553433 7.182265 8.475348 6.011310 8.248966 6.060105 8.303417 7.296108 3.856887 3.400946 3.400639 2.153518 2.152075 1.083279 5.385778 4.762311 6.701239 5.516886 7.141840 8.139037 7.559962 7.890171 3.643524 8.210567 5.249016 9.178944 9.255212 4.302081 4.307782 2.484287 2.482338 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4348,-.722,2.2508;4.5084,-1.8517,.5175;-4.9209,-2.4383,-.2031;-.6467,2.2024,.1111;-.9994,2.0874,-2.1134;-2.2668,-2.5567,.2324;-2.2941,3.415,2.7212;2.2832,2.7537,-.7447;2.0777,1.4086,-.0823;1.2173,1.7977,-1.2922;3.4792,2.9872,-1.6484;1.8768,3.9897,.0352;3.0459,.3081,-.2039;-.2329,2.0409,-1.1747;3.2812,-.6184,.7232;-2.0578,2.3891,.3215;-2.8381,1.085,.2053;-2.1711,2.966,1.6678;-2.1701,-.1299,.3185;-4.2133,1.1204,-.0243;-2.8657,-1.3248,.1578;-4.923,-.0722,-.1415;-4.2419,-1.2736,-.0562;-.9663,-2.6902,-.2597;-.6189,-2.2056,-1.5195;-.0515,-3.3725,.5327;.6798,-2.4043,-1.9822;1.2431,-3.5717,.0533;1.6128,-3.0865,-1.2002;1.5487,1.4568,.8604;1.4624,1.3369,-2.2411;4.3649,3.2189,-1.0481;3.7096,2.1292,-2.2819;3.284,3.8408,-2.3045;1.5684,4.7869,-.649;1.0614,3.8002,.7324;2.7352,4.3531,.6086;3.6332,.2401,-1.1123;-2.448,3.1189,-.3935;-1.1039,-.1637,.4985;-4.7312,2.0677,-.1194;-5.9907,-.0816,-.3234;-1.3491,-1.677,-2.1206;-.3554,-3.7305,1.5092;.9597,-2.026,-2.9591;1.9649,-4.0945,.6699;2.6233,-3.2316,-1.5626; 0.1801395 0.1251316 0.0901052 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= 762 RedAO= T EigKep= 1.40D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.26D-07 NBFU= 759 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= 786 786 786 786 786 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23522555764 -2150.23522555751 0.000000000125 -2150.23522556 2 2.143029072482e+03 -1.130929180322e+04 3.888910252234e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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. 14504 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= 7.25D-14 1.00D-09 XBig12= 3.26D+02 5.29D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.25D-14 1.00D-09 XBig12= 6.19D+01 1.03D+00. 141 vectors produced by pass 2 Test12= 7.25D-14 1.00D-09 XBig12= 1.54D+00 6.58D-02. 141 vectors produced by pass 3 Test12= 7.25D-14 1.00D-09 XBig12= 7.52D-03 5.29D-03. 141 vectors produced by pass 4 Test12= 7.25D-14 1.00D-09 XBig12= 2.16D-05 2.86D-04. 133 vectors produced by pass 5 Test12= 7.25D-14 1.00D-09 XBig12= 3.75D-08 1.06D-05. 60 vectors produced by pass 6 Test12= 7.25D-14 1.00D-09 XBig12= 5.46D-11 6.52D-07. 3 vectors produced by pass 7 Test12= 7.25D-14 1.00D-09 XBig12= 7.42D-14 2.03D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 901 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 395.60 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.355 -45.972 398.496 -4.010 -21.804 348.959 477.323 -45.594 439.615 1.889 -31.071 423.890 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT161743.300S Wed Oct 9 18:25:03 2024 -101.57271 -101.57147 -24.70329 -19.19503 -19.17881 -19.13381 -14.33707 -10.32686 -10.29568 -10.28880 -10.27151 -10.25792 -10.24367 -10.23625 -10.21197 -10.21076 -10.20312 -10.20281 -10.20232 -10.19440 -10.19388 -10.19257 -10.18137 -10.18072 -10.18020 -10.17913 -10.17507 -10.16417 -10.16164 -9.48730 -9.48602 -7.25209 -7.25089 -7.24194 -7.24172 -7.24060 -7.24046 -1.24104 -1.13649 -1.09657 -1.04801 -0.93736 -0.92422 -0.89826 -0.88828 -0.86419 -0.84354 -0.82079 -0.78059 -0.77535 -0.76145 -0.75733 -0.74359 -0.73232 -0.69645 -0.67512 -0.65874 -0.63862 -0.62048 -0.60635 -0.60428 -0.58570 -0.56818 -0.56500 -0.55368 -0.54367 -0.52441 -0.51385 -0.50928 -0.50139 -0.49550 -0.49117 -0.48851 -0.47578 -0.47250 -0.46563 -0.45460 -0.45099 -0.44191 -0.44078 -0.43341 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2.52901 2.53978 2.54249 2.56174 2.57616 2.58086 2.59132 2.60661 2.62205 2.62650 2.63186 2.63998 2.65371 2.66073 2.66316 2.67372 2.69314 2.69554 2.70524 2.71624 2.72584 2.72767 2.73909 2.74347 2.75280 2.75872 2.76512 2.77105 2.77738 2.77797 2.79718 2.80603 2.80672 2.81977 2.82591 2.83116 2.83862 2.84279 2.84471 2.85332 2.85847 2.86943 2.88639 2.88998 2.89697 2.90335 2.91567 2.92211 2.94292 2.94688 2.95567 2.96175 2.96411 2.97995 2.98012 3.00613 3.01179 3.01912 3.03607 3.04508 3.06744 3.07820 3.09257 3.10095 3.10642 3.11395 3.12287 3.13854 3.14782 3.15679 3.17005 3.17980 3.18391 3.18409 3.20774 3.21904 3.22960 3.23543 3.26938 3.28105 3.30753 3.34395 3.36008 3.36562 3.36914 3.39844 3.42271 3.42549 3.45651 3.46559 3.53078 3.55241 3.56916 3.57514 3.60036 3.64424 3.65321 3.65445 3.70270 3.70905 3.72990 3.77606 3.78034 3.79146 3.81293 3.83064 3.84029 3.85400 3.89290 3.89947 3.96943 3.97117 3.98821 3.99737 4.01854 4.03796 4.06031 4.08085 4.10385 4.13743 4.16157 4.16796 4.17091 4.19909 4.23162 4.24302 4.31132 4.31897 4.53642 4.56283 4.63088 4.84155 4.85646 4.86832 5.12221 5.14607 5.16017 5.25224 5.43001 5.44587 5.66448 5.87302 5.89947 6.33732 6.46248 6.74754 9.79917 9.82406 23.53632 23.55112 23.62231 23.77003 23.79978 23.86828 23.89192 23.91489 23.95467 23.95858 23.96871 23.98744 23.99505 24.01274 24.03974 24.07911 24.08813 24.09983 24.17215 24.18699 24.19688 24.35411 25.96782 25.98589 26.05226 26.15208 26.63697 26.70173 35.88037 49.93358 49.98575 50.02618 66.80587 215.79780 215.82673 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 F 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 0.060080 0.074761 -0.194940 0.152033 -0.230408 -0.029519 -0.315400 0.427980 0.079019 0.034251 -0.499975 -0.508398 -1.593774 -0.593580 0.847712 0.603725 0.628662 -0.517989 0.775146 -0.534231 -0.629190 0.042816 -0.504472 -0.514875 0.191569 -0.066933 -0.140857 -0.295092 0.017853 0.200243 0.204945 0.173264 0.152221 0.169853 0.164780 0.157399 0.164408 0.195624 0.253796 0.207521 0.166751 0.179243 0.181827 0.161614 0.162696 0.174335 0.163507 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 Cl Cl F 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 0.060080 0.074761 -0.194940 0.152033 -0.230408 -0.029519 -0.315400 0.427980 0.279262 0.239197 -0.004638 -0.021812 -1.398150 -0.593580 0.847712 0.857521 0.628662 -0.517989 0.982668 -0.367480 -0.629190 0.222059 -0.504472 -0.514875 0.373396 0.094681 0.021839 -0.120757 0.181360 -0.00000 1.50030816e+00 1.14912846e+00 -1.70223341e+00 4.39355029e+02 -4.59723066e+01 3.98496332e+02 -4.00967355e+00 -2.18039739e+01 3.48958895e+02 -0.0003 0.0013 0.0014 5.0350 7.4020 8.8263 15.3804 22.7445 23.4812 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 14.7976 22.4918 22.7562 32.0552 39.7461 47.0159 59.1129 67.9397 75.4079 80.4096 84.3290 105.4843 132.9397 146.1773 155.4600 174.6441 192.2322 223.9520 225.0929 233.5271 240.7152 249.1490 275.3846 290.9237 314.2349 323.9148 348.8067 356.2024 375.1783 392.3128 403.7501 422.7522 434.9063 442.4616 468.8316 470.3210 490.1668 492.7575 507.5843 526.8072 570.6838 582.4358 594.8711 609.3625 628.9796 640.5901 655.3404 660.3718 704.2596 723.1288 736.3457 754.9360 766.9805 785.8047 813.8057 824.5942 833.2516 841.1825 848.1521 859.2803 887.8064 917.1722 923.9923 927.1479 955.4275 964.8081 972.8209 986.2705 987.7708 997.1663 1006.9643 1008.9907 1015.9253 1022.2250 1043.6606 1049.2345 1076.8691 1101.7038 1110.0523 1128.3964 1133.7359 1153.7141 1161.0934 1179.2740 1189.5855 1213.5122 1217.6113 1242.5648 1263.5663 1280.9304 1287.3223 1310.1786 1319.7807 1322.6268 1322.9576 1340.4415 1348.8058 1363.7190 1378.6777 1417.3597 1427.5741 1449.4210 1450.5084 1478.2570 1480.5191 1487.3236 1497.2453 1512.3128 1515.1403 1536.1486 1626.1669 1629.9779 1640.6622 1650.0970 1672.6795 1726.7181 2359.3497 3023.6863 3027.8943 3071.5103 3078.6391 3083.5750 3113.0209 3129.5994 3171.0550 3177.8926 3179.0111 3183.0676 3186.4005 3190.0859 3193.3632 3194.0803 3200.2140 3203.4890 3208.9870 9.2179 8.0011 6.8290 7.0993 7.6128 4.9365 6.0718 6.7211 7.8465 10.4223 11.2101 5.6609 3.7993 5.6901 4.8583 3.2656 2.5052 2.2065 4.2553 4.8810 1.8802 4.2729 5.2589 7.4359 3.5973 3.5710 9.0325 7.0805 6.7678 4.9793 2.9716 2.9512 4.3879 7.2913 4.4687 3.8385 4.6699 3.5280 4.5075 3.8590 6.5770 5.2477 5.8200 6.6594 6.5765 5.7598 5.2101 5.6095 2.0610 4.7659 4.0413 2.7243 5.4576 2.5931 4.5411 6.2585 1.7488 1.3139 3.7376 3.2686 1.8695 2.0945 1.7898 2.0052 2.9875 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Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 416.1447031999997 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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 Cyfluthrin CONF1 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 19 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 34.9688527 34.9688527 18.9984033 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 3 3 1 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 14.2400000 14.2400000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3127.1768813674 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 -0.0610288915 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929232 0.000000 7.941891 9.474918 0.000000 4.756617 6.570750 6.316924 0.000000 6.223589 7.264535 6.285665 2.255314 0.000000 5.435496 6.817642 2.692241 5.028685 5.355038 0.000000 6.300688 8.880794 7.050725 3.316202 5.178129 6.469610 0.000000 4.590929 5.268234 8.896603 3.101713 3.618412 7.060948 5.779445 0.000000 3.179683 4.110603 7.987132 2.844290 3.749008 5.890415 5.567677 1.513383 0.000000 4.514879 5.236803 7.537094 2.368027 2.381633 5.781332 5.572567 1.532905 1.534783 0.000000 5.482036 5.400456 10.103854 4.553600 4.591775 8.202960 7.253182 1.517142 2.628457 2.580341 0.000000 5.236399 6.424870 9.358673 3.093269 4.063007 7.750007 4.994199 1.516878 2.591547 2.646043 2.531228 0.000000 2.731337 2.706257 8.426916 4.162054 4.814230 6.051585 6.835599 2.618257 1.470783 2.597527 3.074396 3.870118 0.000000 5.146336 6.363613 6.556315 1.360445 1.212785 5.220599 4.616872 2.650223 2.632924 1.475136 3.860027 3.116475 3.833513 0.000000 1.749484 1.751913 8.452525 4.874398 5.804470 5.897285 7.165541 3.810784 2.491178 3.762893 4.320199 4.866200 1.331674 4.798276 0.000000 5.795155 7.818969 5.637073 1.438838 2.672117 4.950969 2.620491 4.484819 4.269285 3.698627 5.907348 4.257318 5.536601 2.385409 6.140929 0.000000 5.937372 7.917792 4.113247 2.461600 3.124408 3.686322 3.471986 5.469396 4.934832 4.381373 6.852951 5.540406 5.949131 3.099226 6.373036 1.524139 0.000000 5.929174 8.315541 6.345669 2.308713 4.054946 5.706908 1.151742 5.070116 4.851921 4.648416 6.551659 4.483219 6.146936 3.562648 6.593010 1.469037 2.474202 0.000000 5.028900 6.899728 3.628736 2.793405 3.492982 2.430252 4.284249 5.410856 4.535617 4.217164 6.745373 5.781741 5.260387 3.270307 5.488146 2.521456 1.390998 3.377097 0.000000 7.264148 9.230072 3.632808 3.729573 3.953300 4.168454 4.060331 6.737285 6.297909 5.617629 8.080712 6.732437 7.306730 4.244348 7.729835 2.524973 1.394726 3.231054 2.419776 0.000000 5.730563 7.401609 2.365173 4.167354 4.503830 1.371833 5.418771 6.630217 5.653905 5.340740 7.881249 7.123889 6.143648 4.476093 6.213180 3.804237 2.410395 4.601374 1.391913 2.797874 0.000000 7.764123 9.620294 2.366882 4.850160 4.893543 3.656171 5.221740 7.763912 7.155838 6.521013 9.067964 7.922572 7.978175 5.246880 8.267683 3.805497 2.409610 4.480693 2.791581 1.392756 2.427057 0.000000 7.085525 8.788047 1.356161 5.003579 5.103143 2.372904 5.787141 7.698696 6.865311 6.384623 8.961331 8.071489 7.458921 5.320647 7.591709 4.281170 2.757205 5.023359 2.395979 2.394421 1.393648 1.383629 0.000000 4.663051 5.592749 3.963023 4.916991 5.124723 1.396848 6.922617 6.358513 5.108593 5.096627 7.343319 7.265733 5.009067 4.874304 4.827016 5.227640 4.239331 6.095807 2.887693 5.011919 2.376246 4.745820 3.574571 0.000000 5.073608 5.528412 4.504896 4.699983 4.350556 2.430573 7.237486 5.798058 4.732845 4.410218 6.616420 6.857632 4.634704 4.277963 4.770771 5.154678 4.327533 6.270009 3.176936 5.120309 2.938929 4.997477 4.016906 1.393748 0.000000 4.019869 4.806838 5.012469 5.622395 6.140937 2.379705 7.475948 6.679344 5.269838 5.627755 7.594061 7.626796 4.866599 5.679247 4.327697 6.104569 5.267034 6.779201 3.879332 6.149576 3.500504 5.922598 4.723482 1.389325 2.427951 0.000000 4.881444 4.605585 5.876580 5.230959 4.797116 3.689137 8.051755 5.541437 4.483513 4.292094 6.084150 6.810695 4.014714 4.609248 4.156469 5.981460 5.416244 7.091524 4.311386 6.340302 4.279683 6.341727 5.404690 2.399638 1.392928 2.792256 0.000000 3.790802 3.719648 6.272551 6.075687 6.461297 3.658039 8.273063 6.459815 5.051541 5.535462 7.135476 7.587869 4.285906 5.931940 3.650316 6.818950 6.193830 7.550096 4.854514 7.196801 4.684204 7.092525 5.947929 2.399229 2.794054 1.394810 2.413098 0.000000 4.263304 3.585974 6.641033 5.898844 5.867403 4.169378 8.538761 5.896161 4.655242 4.901039 6.369786 7.188006 3.816999 5.449536 3.546066 6.765355 6.259914 7.692517 5.035678 7.281747 5.000468 7.274763 6.234749 2.773650 2.420414 2.419594 1.395475 1.393978 0.000000 2.732310 4.452305 7.626190 2.436595 3.966629 5.573154 4.697346 2.190366 1.082057 2.204446 3.516093 2.684026 2.166497 2.767141 2.706797 3.763800 4.450980 4.094722 4.079331 5.839241 5.264773 6.724890 6.467324 4.977690 4.876010 5.098097 4.872693 5.101985 4.989090 0.000000 5.036051 5.201410 7.691036 3.275700 2.576811 5.931650 6.561609 2.218178 2.245901 1.082971 2.672570 3.520005 2.777789 2.122905 3.989812 4.479453 4.953993 5.579929 4.679505 6.097078 5.618863 6.867785 6.642814 5.103123 4.171553 5.671364 3.830939 5.422748 4.546679 3.104971 0.000000 5.489823 5.308654 10.906125 5.243382 5.584889 8.886786 7.654362 2.154510 3.072587 3.462155 1.094696 2.821036 3.305260 4.747971 4.363053 6.619282 7.616225 7.082349 7.469123 8.890279 8.624402 9.895316 9.759229 7.997495 7.381413 8.090107 6.787654 7.554450 6.881430 3.831172 3.659175 0.000000 5.504507 4.931686 9.983477 4.970867 4.712259 7.999758 7.920223 2.188089 2.832021 2.702055 1.091152 3.491339 2.841617 4.095994 4.094302 6.333104 7.081581 7.133270 6.814448 8.299840 7.817750 9.162383 8.930806 7.012848 6.173179 7.234425 5.460984 6.636000 5.724499 3.872378 2.383191 1.771691 0.000000 6.503118 6.470421 10.543413 4.895931 4.632349 8.841609 7.520319 2.148546 3.508353 3.077347 1.094133 2.734323 4.116888 4.109065 5.389905 6.126826 7.167505 6.804634 7.238332 8.295143 8.400290 9.345834 9.372873 8.056040 7.239320 8.438421 6.773976 8.041675 7.211033 4.325603 3.097053 1.770194 1.763848 0.000000 6.285430 7.353509 9.721821 3.487731 4.003231 8.331457 5.306583 2.157246 3.463123 3.077675 2.808702 1.094848 4.737122 3.325878 5.833811 4.454277 5.818149 4.761039 6.251968 6.874711 7.593730 8.124451 8.416691 7.904622 7.378153 8.402172 7.367516 8.394297 7.892734 3.656208 3.801120 3.230824 3.783452 2.564988 0.000000 4.964025 6.623533 8.693817 2.420069 3.908944 7.192810 3.919639 2.183971 2.723320 2.851901 3.489284 1.089457 4.124263 2.899594 4.944834 3.448102 4.780811 3.467025 5.104866 5.964617 6.482111 7.181382 7.381772 6.871767 6.630559 7.261307 6.783112 7.405308 7.173907 2.396941 3.882074 3.797527 4.346425 3.763581 1.771684 0.000000 5.342595 6.453817 10.266340 4.038586 5.146875 8.538485 5.535093 2.143314 3.095115 3.528035 2.741052 1.094393 4.137474 4.163654 5.002689 5.187681 6.473340 5.207480 6.651552 7.689749 7.988197 8.876554 8.987838 8.003932 7.667816 8.213214 7.523256 8.083110 7.738122 3.140003 4.340324 2.585977 3.774966 3.008321 1.769451 1.767053 0.000000 3.697627 2.792412 9.009590 4.864648 5.086824 6.666271 7.740140 2.876839 2.201318 2.880132 2.803202 4.296654 1.083867 4.265401 2.056724 6.249886 6.657859 6.989249 5.988517 7.970331 6.804232 8.616696 8.088455 5.519831 4.922132 5.416076 4.058537 4.647624 3.892996 3.117204 2.681331 3.068013 2.223164 3.808965 5.015123 4.763580 4.548105 0.000000 6.751747 8.598086 6.085526 2.083122 2.473984 5.712810 3.132555 4.758242 4.848115 3.998446 6.060073 4.432407 6.174090 2.584375 6.930962 1.093673 2.155739 2.085419 3.337407 2.691893 4.497126 4.046223 4.756627 5.996540 5.741365 6.981334 6.543122 7.654207 7.459675 4.506490 4.677623 6.845015 6.516301 6.085170 4.356541 3.748081 5.421537 6.766470 0.000000 3.988094 5.860658 4.498378 2.440756 3.449699 2.673819 4.377705 4.639973 3.596166 3.527290 5.961771 5.133211 4.235217 2.901513 4.414391 2.730891 2.156955 3.507258 1.081817 3.404484 2.137295 3.873353 3.374369 2.641405 2.911492 3.377185 3.788888 4.161848 4.336874 3.129450 4.042640 6.613731 6.013159 6.568589 5.741625 4.522816 5.928932 5.019751 3.657498 0.000000 8.046807 10.056617 4.510773 4.093188 4.231113 5.251834 3.977902 7.075488 6.840819 6.068967 8.402018 6.883547 7.974080 4.620465 8.492548 2.728515 2.157520 3.248824 3.402922 1.083753 3.881421 2.148616 3.377524 6.068879 6.093566 7.205563 7.262707 8.217279 8.244924 6.385141 6.587511 9.215515 8.713610 8.494781 6.881808 6.105841 7.842151 8.619058 2.528399 4.303215 0.000000 8.833244 10.680394 2.590957 5.827877 5.729035 4.505867 5.929678 8.756379 8.208469 7.511726 10.042588 8.865787 9.045822 6.195362 9.346272 4.689196 3.402915 5.276555 3.874450 2.166471 3.397455 1.083208 2.133243 5.661593 5.898988 6.843763 7.255491 8.040544 8.222595 7.785327 7.825489 10.892981 10.140032 10.263066 8.997175 8.118878 9.832438 9.661539 4.774803 4.956117 2.499527 0.000000 5.859941 6.426453 4.124861 4.530258 3.780574 2.674434 7.089758 5.892155 5.041657 4.398416 6.729812 6.867651 5.189424 3.995415 5.536037 4.795730 3.905813 6.048505 3.002772 4.519254 2.759609 4.389153 3.576682 2.153148 1.083468 3.405627 2.159744 3.877475 3.406826 5.206130 4.123374 7.600573 6.332733 7.207275 7.242858 6.629456 7.777631 5.432718 5.214455 3.034742 5.428219 5.226837 0.000000 4.169690 5.307476 5.044392 6.102342 6.883794 2.581007 7.502422 7.354430 5.904538 6.393964 8.354803 8.170480 5.551037 6.366199 4.850568 6.462070 5.572559 6.940090 4.204285 6.384917 3.730396 6.080356 4.857162 2.141172 3.401159 1.083580 3.875598 2.167965 3.410155 5.563705 6.561083 8.781480 8.076685 9.225718 8.994712 7.702100 8.701001 6.208585 7.410364 3.782095 7.444417 6.959202 4.287200 0.000000 5.569585 4.970964 6.507455 5.466806 4.633899 4.569177 8.512248 5.431497 4.617635 4.179219 5.761827 6.781988 4.170350 4.598494 4.575045 6.273795 5.840777 7.491987 4.912588 6.728501 4.984048 6.808927 6.004087 3.381937 2.144024 3.876654 1.084406 3.397666 2.155285 5.202443 3.475243 6.538804 5.028576 6.344285 7.219606 6.898011 7.521584 3.961486 6.683129 4.436409 7.563560 7.683445 2.480974 4.959950 0.000000 3.754206 3.394493 7.135800 6.839838 7.399353 4.523653 8.873575 7.000070 5.555438 6.255193 7.603864 8.109546 4.616846 6.773264 3.717398 7.638089 7.078987 8.243347 5.739388 8.114683 5.591856 8.017473 6.856321 3.380586 3.877856 2.146198 3.397354 1.083833 2.153464 5.570149 6.182791 7.886491 7.105749 8.576471 8.987537 7.946487 8.482880 4.974746 8.522769 4.989850 9.134182 8.965625 4.961259 2.494114 4.296468 0.000000 4.569006 3.127988 7.706626 6.559134 6.459054 5.252598 9.311804 6.050552 4.901068 5.229184 6.278076 7.433524 3.815021 6.009008 3.533680 7.553433 7.182265 8.475348 6.011310 8.248966 6.060105 8.303417 7.296108 3.856887 3.400946 3.400639 2.153518 2.152075 1.083279 5.385778 4.762311 6.701239 5.516886 7.141840 8.139037 7.559962 7.890171 3.643524 8.210567 5.249016 9.178944 9.255212 4.302081 4.307782 2.484287 2.482338 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4348,-.722,2.2508;4.5084,-1.8517,.5175;-4.9209,-2.4383,-.2031;-.6467,2.2024,.1111;-.9994,2.0874,-2.1134;-2.2668,-2.5567,.2324;-2.2941,3.415,2.7212;2.2832,2.7537,-.7447;2.0777,1.4086,-.0823;1.2173,1.7977,-1.2922;3.4792,2.9872,-1.6484;1.8768,3.9897,.0352;3.0459,.3081,-.2039;-.2329,2.0409,-1.1747;3.2812,-.6184,.7232;-2.0578,2.3891,.3215;-2.8381,1.085,.2053;-2.1711,2.966,1.6678;-2.1701,-.1299,.3185;-4.2133,1.1204,-.0243;-2.8657,-1.3248,.1578;-4.923,-.0722,-.1415;-4.2419,-1.2736,-.0562;-.9663,-2.6902,-.2597;-.6189,-2.2056,-1.5195;-.0515,-3.3725,.5327;.6798,-2.4043,-1.9822;1.2431,-3.5717,.0533;1.6128,-3.0865,-1.2002;1.5487,1.4568,.8604;1.4624,1.3369,-2.2411;4.3649,3.2189,-1.0481;3.7096,2.1292,-2.2819;3.284,3.8408,-2.3045;1.5684,4.7869,-.649;1.0614,3.8002,.7324;2.7352,4.3531,.6086;3.6332,.2401,-1.1123;-2.448,3.1189,-.3935;-1.1039,-.1637,.4985;-4.7312,2.0677,-.1194;-5.9907,-.0816,-.3234;-1.3491,-1.677,-2.1206;-.3554,-3.7305,1.5092;.9597,-2.026,-2.9591;1.9649,-4.0945,.6699;2.6233,-3.2316,-1.5626; 0.1801395 0.1251316 0.0901052 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= 762 RedAO= T EigKep= 1.40D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.26D-07 NBFU= 759 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= 786 786 786 786 786 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23522555742 -2150.23522556 1 2.143029072204e+03 -1.130929180277e+04 3.888910252061e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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. PT1409.700S Wed Oct 9 18:29:06 2024 -101.57271 -101.57147 -24.70329 -19.19503 -19.17881 -19.13381 -14.33707 -10.32686 -10.29568 -10.28880 -10.27151 -10.25792 -10.24367 -10.23625 -10.21197 -10.21076 -10.20312 -10.20281 -10.20232 -10.19440 -10.19388 -10.19257 -10.18137 -10.18072 -10.18020 -10.17913 -10.17507 -10.16417 -10.16164 -9.48730 -9.48602 -7.25209 -7.25089 -7.24194 -7.24172 -7.24060 -7.24046 -1.24104 -1.13649 -1.09657 -1.04801 -0.93736 -0.92422 -0.89826 -0.88828 -0.86419 -0.84354 -0.82079 -0.78059 -0.77535 -0.76145 -0.75733 -0.74359 -0.73232 -0.69645 -0.67512 -0.65874 -0.63862 -0.62048 -0.60635 -0.60428 -0.58570 -0.56818 -0.56500 -0.55368 -0.54367 -0.52441 -0.51385 -0.50928 -0.50139 -0.49550 -0.49117 -0.48851 -0.47578 -0.47250 -0.46563 -0.45460 -0.45099 -0.44191 -0.44078 -0.43341 -0.43151 -0.42456 -0.41890 -0.41362 -0.40912 -0.40385 -0.40086 -0.39724 -0.39002 -0.38758 -0.38226 -0.37756 -0.37542 -0.37007 -0.36650 -0.36251 -0.35494 -0.35284 -0.34608 -0.34121 -0.33816 -0.33591 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0.27790 0.28432 0.28556 0.28742 0.29267 0.29298 0.29565 0.29703 0.29957 0.30410 0.30522 0.30799 0.31694 0.32025 0.32130 0.32453 0.32534 0.32862 0.33350 0.33686 0.34158 0.34216 0.34562 0.35093 0.35279 0.35577 0.35660 0.35827 0.36296 0.36599 0.36895 0.37118 0.37358 0.37547 0.38388 0.38498 0.38620 0.39062 0.39240 0.40156 0.40524 0.41402 0.41692 0.42141 0.42930 0.43349 0.44852 0.44888 0.45666 0.46238 0.46534 0.47067 0.47315 0.47906 0.48238 0.49174 0.49619 0.50494 0.51252 0.51518 0.51845 0.52422 0.52782 0.53023 0.53265 0.54910 0.55542 0.55999 0.56736 0.57041 0.57392 0.57456 0.58004 0.58330 0.58528 0.58898 0.59885 0.60473 0.60998 0.61451 0.62215 0.62635 0.63006 0.63411 0.63495 0.63695 0.64295 0.64876 0.65407 0.65813 0.66177 0.66313 0.66537 0.67256 0.67786 0.68198 0.68571 0.68638 0.69212 0.69493 0.69642 0.70135 0.70418 0.70700 0.71115 0.71253 0.71575 0.71986 0.72357 0.72773 0.73213 0.73869 0.74512 0.74654 0.75485 0.75843 0.76434 0.76467 0.76834 0.76900 0.77585 0.78316 0.78632 0.79243 0.79326 0.80196 0.80609 0.81007 0.81155 0.81625 0.81858 0.82870 0.83191 0.84073 0.84744 0.85130 0.85319 0.85659 0.86169 0.87313 0.87913 0.87979 0.89065 0.89346 0.90006 0.90421 0.90850 0.91530 0.92143 0.92462 0.92796 0.93296 0.93647 0.94401 0.95139 0.95376 0.95926 0.96069 0.96689 0.96981 0.97733 0.99257 0.99317 0.99802 1.00507 1.01123 1.01628 1.01942 1.02806 1.03411 1.03497 1.04800 1.05266 1.05499 1.06907 1.07311 1.07744 1.08365 1.08820 1.09234 1.10008 1.11154 1.11604 1.12793 1.12978 1.13815 1.15207 1.15522 1.16599 1.17043 1.18218 1.18890 1.20541 1.20844 1.21554 1.22551 1.23284 1.24513 1.25578 1.27072 1.28406 1.28653 1.30429 1.31054 1.31944 1.32736 1.33307 1.34416 1.35774 1.36658 1.37425 1.38185 1.39608 1.40363 1.41594 1.43044 1.44293 1.44847 1.45327 1.45825 1.46784 1.47303 1.47890 1.49045 1.50076 1.50416 1.50950 1.51216 1.51800 1.52545 1.52996 1.53276 1.54178 1.54557 1.55823 1.56404 1.57347 1.57567 1.57973 1.58299 1.59005 1.59486 1.60057 1.60915 1.61503 1.62003 1.63105 1.63512 1.64356 1.65235 1.65847 1.66439 1.67005 1.67416 1.68798 1.69372 1.70460 1.71016 1.71239 1.72016 1.72240 1.72401 1.73085 1.73190 1.74396 1.75666 1.76618 1.77354 1.78182 1.78642 1.80034 1.80670 1.81540 1.81882 1.82882 1.83397 1.84417 1.84888 1.85199 1.86118 1.87822 1.88492 1.89758 1.91257 1.91566 1.92019 1.92496 1.92879 1.93311 1.94105 1.94560 1.95039 1.96940 1.97026 1.98324 1.98596 1.99611 2.00181 2.00845 2.00922 2.01736 2.02419 2.03170 2.04100 2.04860 2.06364 2.06746 2.07239 2.08032 2.08741 2.09262 2.10018 2.10438 2.11249 2.11766 2.13925 2.14169 2.14547 2.17044 2.19226 2.19756 2.20659 2.22672 2.23100 2.23720 2.24515 2.25901 2.27228 2.28428 2.31009 2.31651 2.32004 2.32944 2.33494 2.34310 2.34517 2.35373 2.37718 2.38951 2.40923 2.42622 2.44268 2.45218 2.45579 2.46007 2.47691 2.48744 2.49203 2.49865 2.51628 2.52901 2.53978 2.54249 2.56174 2.57616 2.58086 2.59132 2.60661 2.62205 2.62650 2.63186 2.63998 2.65371 2.66073 2.66316 2.67372 2.69314 2.69554 2.70524 2.71624 2.72584 2.72767 2.73909 2.74347 2.75280 2.75872 2.76512 2.77105 2.77738 2.77797 2.79718 2.80603 2.80672 2.81977 2.82591 2.83116 2.83862 2.84279 2.84471 2.85332 2.85847 2.86943 2.88639 2.88998 2.89697 2.90335 2.91567 2.92211 2.94292 2.94688 2.95567 2.96175 2.96411 2.97995 2.98012 3.00613 3.01179 3.01912 3.03607 3.04508 3.06744 3.07820 3.09257 3.10095 3.10642 3.11395 3.12287 3.13854 3.14782 3.15679 3.17005 3.17980 3.18391 3.18409 3.20774 3.21904 3.22960 3.23543 3.26938 3.28105 3.30753 3.34395 3.36008 3.36562 3.36914 3.39844 3.42271 3.42549 3.45651 3.46559 3.53078 3.55241 3.56916 3.57514 3.60036 3.64424 3.65321 3.65445 3.70270 3.70905 3.72990 3.77606 3.78034 3.79146 3.81293 3.83064 3.84029 3.85400 3.89290 3.89947 3.96943 3.97117 3.98821 3.99737 4.01854 4.03796 4.06031 4.08085 4.10385 4.13743 4.16157 4.16796 4.17091 4.19909 4.23162 4.24302 4.31132 4.31897 4.53642 4.56283 4.63088 4.84155 4.85646 4.86832 5.12221 5.14607 5.16017 5.25224 5.43001 5.44587 5.66448 5.87302 5.89947 6.33732 6.46248 6.74754 9.79917 9.82406 23.53632 23.55112 23.62231 23.77003 23.79978 23.86828 23.89192 23.91489 23.95467 23.95858 23.96871 23.98744 23.99505 24.01274 24.03974 24.07911 24.08813 24.09983 24.17215 24.18699 24.19688 24.35411 25.96782 25.98589 26.05226 26.15208 26.63697 26.70173 35.88037 49.93358 49.98575 50.02618 66.80587 215.79780 215.82673 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 F 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 0.060080 0.074761 -0.194940 0.152033 -0.230408 -0.029519 -0.315400 0.427980 0.079019 0.034251 -0.499975 -0.508398 -1.593774 -0.593580 0.847712 0.603725 0.628662 -0.517989 0.775146 -0.534231 -0.629190 0.042816 -0.504472 -0.514875 0.191569 -0.066933 -0.140857 -0.295092 0.017853 0.200243 0.204945 0.173264 0.152221 0.169853 0.164780 0.157399 0.164408 0.195624 0.253796 0.207521 0.166751 0.179243 0.181827 0.161614 0.162696 0.174335 0.163507 -0.00000 3.8134 2.9208 -4.3266 6.4647 -176.0385 -191.0635 -198.2056 -2.4064 -3.0523 -12.7031 12.3974 -2.6276 -9.7697 -2.4064 -3.0523 -12.7031 -49.3540 15.9697 -35.3980 76.3613 73.3815 -58.3474 49.5436 -72.1722 -32.2676 25.1830 -8177.1471 -6017.9838 -1903.9937 -192.2389 29.5290 23.0748 -336.6846 81.7771 -153.7289 -2453.0801 -1815.1627 -1467.4120 -88.9612 106.2751 173.5619 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON26 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Cyfluthrin CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2352256 RMSD=4.340e-09 Dipole=-1.3662124,1.4121197,1.6150547 Quadrupole=9.5316876,-1.6983575,-7.8333301,-0.3526453,-0.1674257,9.5190487 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.5293802604 -0.3251177797 -2.3078417404 0 -4.8136720501 -1.0755129673 -0.6347253381 0 4.3803484023 -3.0779612166 0.4762455846 0 0.8859900517 2.1515940492 -0.1109005306 0 1.1358691658 2.0459561556 2.1280369664 0 1.7571977658 -2.8008141935 -0.0626710647 0 2.794127643 3.0247107069 -2.6787543637 0 -1.9531213801 3.168446458 0.6144121386 0 -1.9333750165 1.7898103643 -0.0095287377 0 -1.0677415581 2.0761992619 1.2250642526 0 -3.1309514853 3.6072839093 1.4640346141 0 -1.3332563495 4.305448689 -0.1754691466 0 -3.0632280181 0.8542661398 0.0972075362 0 0.405907917 2.0912511624 1.1605907115 0 -3.4046239298 -0.0507391526 -0.8180899473 0 2.3156778698 2.1142457756 -0.2685438096 0 2.8811231345 0.7098649785 -0.0925198879 0 2.5652880893 2.6292704532 -1.6215086153 0 2.0386172141 -0.3911544319 -0.2057289409 0 4.2361683094 0.5407788676 0.1912436998 0 2.535617949 -1.673484154 0.0088493347 0 4.7489642491 -0.7427080079 0.3629133424 0 3.8945606241 -1.827604968 0.2767625051 0 0.4347066268 -2.7200049632 0.3796757267 0 0.1206313768 -2.153086072 1.6135695368 0 -0.5448694452 -3.2760966914 -0.4335992235 0 -1.2091187337 -2.137744756 2.028030743 0 -1.8712340615 -3.2613431981 -0.0022826362 0 -2.2070320953 -2.6905813796 1.2243576248 0 -1.3693980648 1.7302269769 -0.931064199 0 -1.4151199321 1.6848944299 2.1732389199 0 -3.9480019099 3.954915987 0.8237684888 0 -3.5135605581 2.8125833387 2.1064321436 0 -2.8305493747 4.438821922 2.1085728304 0 -0.9308199626 5.0648017933 0.5028519588 0 -0.5320198399 3.9740891484 -0.8351193546 0 -2.1040396965 4.7798536827 -0.7907158661 0 -3.6865381923 0.9021951807 0.9826196287 0 2.7874553978 2.7953142224 0.4453833736 0 0.9871696313 -0.2664121037 -0.4275965725 0 4.8899144389 1.3999098084 0.2862764863 0 5.795244605 -0.9103139862 0.587735194 0 0.901183368 -1.7259009836 2.2317563566 0 -0.2645624179 -3.7034053628 -1.3890993786 0 -1.4626375687 -1.694006463 2.9844617632 0 -2.6421216395 -3.6845262754 -0.6357981253 0 -3.2402949566 -2.6692643633 1.549020953 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5294,-.3251,-2.3078;-4.8137,-1.0755,-.6347;4.3803,-3.078,.4762;.886,2.1516,-.1109;1.1359,2.046,2.128;1.7572,-2.8008,-.0627;2.7941,3.0247,-2.6788;-1.9531,3.1684,.6144;-1.9334,1.7898,-.0095;-1.0677,2.0762,1.2251;-3.131,3.6073,1.464;-1.3333,4.3054,-.1755;-3.0632,.8543,.0972;.4059,2.0913,1.1606;-3.4046,-.0507,-.8181;2.3157,2.1142,-.2685;2.8811,.7099,-.0925;2.5653,2.6293,-1.6215;2.0386,-.3912,-.2057;4.2362,.5408,.1912;2.5356,-1.6735,.0088;4.749,-.7427,.3629;3.8946,-1.8276,.2768;.4347,-2.72,.3797;.1206,-2.1531,1.6136;-.5449,-3.2761,-.4336;-1.2091,-2.1377,2.028;-1.8712,-3.2613,-.0023;-2.207,-2.6906,1.2244;-1.3694,1.7302,-.9311;-1.4151,1.6849,2.1732;-3.948,3.9549,.8238;-3.5136,2.8126,2.1064;-2.8305,4.4388,2.1086;-.9308,5.0648,.5029;-.532,3.9741,-.8351;-2.104,4.7799,-.7907;-3.6865,.9022,.9826;2.7875,2.7953,.4454;.9872,-.2664,-.4276;4.8899,1.3999,.2863;5.7952,-.9103,.5877;.9012,-1.7259,2.2318;-.2646,-3.7034,-1.3891;-1.4626,-1.694,2.9845;-2.6421,-3.6845,-.6358;-3.2403,-2.6693,1.549; 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 Cyfluthrin CONF1 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 19 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 34.9688527 34.9688527 18.9984033 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 3 3 1 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 14.2400000 14.2400000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 791 A 762 A 762 1222 791 112 112 3127.1768813674 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 -0.0610288915 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929232 0.000000 7.941891 9.474918 0.000000 4.756617 6.570750 6.316924 0.000000 6.223589 7.264535 6.285665 2.255314 0.000000 5.435496 6.817642 2.692241 5.028685 5.355038 0.000000 6.300688 8.880794 7.050725 3.316202 5.178129 6.469610 0.000000 4.590929 5.268234 8.896603 3.101713 3.618412 7.060948 5.779445 0.000000 3.179683 4.110603 7.987132 2.844290 3.749008 5.890415 5.567677 1.513383 0.000000 4.514879 5.236803 7.537094 2.368027 2.381633 5.781332 5.572567 1.532905 1.534783 0.000000 5.482036 5.400456 10.103854 4.553600 4.591775 8.202960 7.253182 1.517142 2.628457 2.580341 0.000000 5.236399 6.424870 9.358673 3.093269 4.063007 7.750007 4.994199 1.516878 2.591547 2.646043 2.531228 0.000000 2.731337 2.706257 8.426916 4.162054 4.814230 6.051585 6.835599 2.618257 1.470783 2.597527 3.074396 3.870118 0.000000 5.146336 6.363613 6.556315 1.360445 1.212785 5.220599 4.616872 2.650223 2.632924 1.475136 3.860027 3.116475 3.833513 0.000000 1.749484 1.751913 8.452525 4.874398 5.804470 5.897285 7.165541 3.810784 2.491178 3.762893 4.320199 4.866200 1.331674 4.798276 0.000000 5.795155 7.818969 5.637073 1.438838 2.672117 4.950969 2.620491 4.484819 4.269285 3.698627 5.907348 4.257318 5.536601 2.385409 6.140929 0.000000 5.937372 7.917792 4.113247 2.461600 3.124408 3.686322 3.471986 5.469396 4.934832 4.381373 6.852951 5.540406 5.949131 3.099226 6.373036 1.524139 0.000000 5.929174 8.315541 6.345669 2.308713 4.054946 5.706908 1.151742 5.070116 4.851921 4.648416 6.551659 4.483219 6.146936 3.562648 6.593010 1.469037 2.474202 0.000000 5.028900 6.899728 3.628736 2.793405 3.492982 2.430252 4.284249 5.410856 4.535617 4.217164 6.745373 5.781741 5.260387 3.270307 5.488146 2.521456 1.390998 3.377097 0.000000 7.264148 9.230072 3.632808 3.729573 3.953300 4.168454 4.060331 6.737285 6.297909 5.617629 8.080712 6.732437 7.306730 4.244348 7.729835 2.524973 1.394726 3.231054 2.419776 0.000000 5.730563 7.401609 2.365173 4.167354 4.503830 1.371833 5.418771 6.630217 5.653905 5.340740 7.881249 7.123889 6.143648 4.476093 6.213180 3.804237 2.410395 4.601374 1.391913 2.797874 0.000000 7.764123 9.620294 2.366882 4.850160 4.893543 3.656171 5.221740 7.763912 7.155838 6.521013 9.067964 7.922572 7.978175 5.246880 8.267683 3.805497 2.409610 4.480693 2.791581 1.392756 2.427057 0.000000 7.085525 8.788047 1.356161 5.003579 5.103143 2.372904 5.787141 7.698696 6.865311 6.384623 8.961331 8.071489 7.458921 5.320647 7.591709 4.281170 2.757205 5.023359 2.395979 2.394421 1.393648 1.383629 0.000000 4.663051 5.592749 3.963023 4.916991 5.124723 1.396848 6.922617 6.358513 5.108593 5.096627 7.343319 7.265733 5.009067 4.874304 4.827016 5.227640 4.239331 6.095807 2.887693 5.011919 2.376246 4.745820 3.574571 0.000000 5.073608 5.528412 4.504896 4.699983 4.350556 2.430573 7.237486 5.798058 4.732845 4.410218 6.616420 6.857632 4.634704 4.277963 4.770771 5.154678 4.327533 6.270009 3.176936 5.120309 2.938929 4.997477 4.016906 1.393748 0.000000 4.019869 4.806838 5.012469 5.622395 6.140937 2.379705 7.475948 6.679344 5.269838 5.627755 7.594061 7.626796 4.866599 5.679247 4.327697 6.104569 5.267034 6.779201 3.879332 6.149576 3.500504 5.922598 4.723482 1.389325 2.427951 0.000000 4.881444 4.605585 5.876580 5.230959 4.797116 3.689137 8.051755 5.541437 4.483513 4.292094 6.084150 6.810695 4.014714 4.609248 4.156469 5.981460 5.416244 7.091524 4.311386 6.340302 4.279683 6.341727 5.404690 2.399638 1.392928 2.792256 0.000000 3.790802 3.719648 6.272551 6.075687 6.461297 3.658039 8.273063 6.459815 5.051541 5.535462 7.135476 7.587869 4.285906 5.931940 3.650316 6.818950 6.193830 7.550096 4.854514 7.196801 4.684204 7.092525 5.947929 2.399229 2.794054 1.394810 2.413098 0.000000 4.263304 3.585974 6.641033 5.898844 5.867403 4.169378 8.538761 5.896161 4.655242 4.901039 6.369786 7.188006 3.816999 5.449536 3.546066 6.765355 6.259914 7.692517 5.035678 7.281747 5.000468 7.274763 6.234749 2.773650 2.420414 2.419594 1.395475 1.393978 0.000000 2.732310 4.452305 7.626190 2.436595 3.966629 5.573154 4.697346 2.190366 1.082057 2.204446 3.516093 2.684026 2.166497 2.767141 2.706797 3.763800 4.450980 4.094722 4.079331 5.839241 5.264773 6.724890 6.467324 4.977690 4.876010 5.098097 4.872693 5.101985 4.989090 0.000000 5.036051 5.201410 7.691036 3.275700 2.576811 5.931650 6.561609 2.218178 2.245901 1.082971 2.672570 3.520005 2.777789 2.122905 3.989812 4.479453 4.953993 5.579929 4.679505 6.097078 5.618863 6.867785 6.642814 5.103123 4.171553 5.671364 3.830939 5.422748 4.546679 3.104971 0.000000 5.489823 5.308654 10.906125 5.243382 5.584889 8.886786 7.654362 2.154510 3.072587 3.462155 1.094696 2.821036 3.305260 4.747971 4.363053 6.619282 7.616225 7.082349 7.469123 8.890279 8.624402 9.895316 9.759229 7.997495 7.381413 8.090107 6.787654 7.554450 6.881430 3.831172 3.659175 0.000000 5.504507 4.931686 9.983477 4.970867 4.712259 7.999758 7.920223 2.188089 2.832021 2.702055 1.091152 3.491339 2.841617 4.095994 4.094302 6.333104 7.081581 7.133270 6.814448 8.299840 7.817750 9.162383 8.930806 7.012848 6.173179 7.234425 5.460984 6.636000 5.724499 3.872378 2.383191 1.771691 0.000000 6.503118 6.470421 10.543413 4.895931 4.632349 8.841609 7.520319 2.148546 3.508353 3.077347 1.094133 2.734323 4.116888 4.109065 5.389905 6.126826 7.167505 6.804634 7.238332 8.295143 8.400290 9.345834 9.372873 8.056040 7.239320 8.438421 6.773976 8.041675 7.211033 4.325603 3.097053 1.770194 1.763848 0.000000 6.285430 7.353509 9.721821 3.487731 4.003231 8.331457 5.306583 2.157246 3.463123 3.077675 2.808702 1.094848 4.737122 3.325878 5.833811 4.454277 5.818149 4.761039 6.251968 6.874711 7.593730 8.124451 8.416691 7.904622 7.378153 8.402172 7.367516 8.394297 7.892734 3.656208 3.801120 3.230824 3.783452 2.564988 0.000000 4.964025 6.623533 8.693817 2.420069 3.908944 7.192810 3.919639 2.183971 2.723320 2.851901 3.489284 1.089457 4.124263 2.899594 4.944834 3.448102 4.780811 3.467025 5.104866 5.964617 6.482111 7.181382 7.381772 6.871767 6.630559 7.261307 6.783112 7.405308 7.173907 2.396941 3.882074 3.797527 4.346425 3.763581 1.771684 0.000000 5.342595 6.453817 10.266340 4.038586 5.146875 8.538485 5.535093 2.143314 3.095115 3.528035 2.741052 1.094393 4.137474 4.163654 5.002689 5.187681 6.473340 5.207480 6.651552 7.689749 7.988197 8.876554 8.987838 8.003932 7.667816 8.213214 7.523256 8.083110 7.738122 3.140003 4.340324 2.585977 3.774966 3.008321 1.769451 1.767053 0.000000 3.697627 2.792412 9.009590 4.864648 5.086824 6.666271 7.740140 2.876839 2.201318 2.880132 2.803202 4.296654 1.083867 4.265401 2.056724 6.249886 6.657859 6.989249 5.988517 7.970331 6.804232 8.616696 8.088455 5.519831 4.922132 5.416076 4.058537 4.647624 3.892996 3.117204 2.681331 3.068013 2.223164 3.808965 5.015123 4.763580 4.548105 0.000000 6.751747 8.598086 6.085526 2.083122 2.473984 5.712810 3.132555 4.758242 4.848115 3.998446 6.060073 4.432407 6.174090 2.584375 6.930962 1.093673 2.155739 2.085419 3.337407 2.691893 4.497126 4.046223 4.756627 5.996540 5.741365 6.981334 6.543122 7.654207 7.459675 4.506490 4.677623 6.845015 6.516301 6.085170 4.356541 3.748081 5.421537 6.766470 0.000000 3.988094 5.860658 4.498378 2.440756 3.449699 2.673819 4.377705 4.639973 3.596166 3.527290 5.961771 5.133211 4.235217 2.901513 4.414391 2.730891 2.156955 3.507258 1.081817 3.404484 2.137295 3.873353 3.374369 2.641405 2.911492 3.377185 3.788888 4.161848 4.336874 3.129450 4.042640 6.613731 6.013159 6.568589 5.741625 4.522816 5.928932 5.019751 3.657498 0.000000 8.046807 10.056617 4.510773 4.093188 4.231113 5.251834 3.977902 7.075488 6.840819 6.068967 8.402018 6.883547 7.974080 4.620465 8.492548 2.728515 2.157520 3.248824 3.402922 1.083753 3.881421 2.148616 3.377524 6.068879 6.093566 7.205563 7.262707 8.217279 8.244924 6.385141 6.587511 9.215515 8.713610 8.494781 6.881808 6.105841 7.842151 8.619058 2.528399 4.303215 0.000000 8.833244 10.680394 2.590957 5.827877 5.729035 4.505867 5.929678 8.756379 8.208469 7.511726 10.042588 8.865787 9.045822 6.195362 9.346272 4.689196 3.402915 5.276555 3.874450 2.166471 3.397455 1.083208 2.133243 5.661593 5.898988 6.843763 7.255491 8.040544 8.222595 7.785327 7.825489 10.892981 10.140032 10.263066 8.997175 8.118878 9.832438 9.661539 4.774803 4.956117 2.499527 0.000000 5.859941 6.426453 4.124861 4.530258 3.780574 2.674434 7.089758 5.892155 5.041657 4.398416 6.729812 6.867651 5.189424 3.995415 5.536037 4.795730 3.905813 6.048505 3.002772 4.519254 2.759609 4.389153 3.576682 2.153148 1.083468 3.405627 2.159744 3.877475 3.406826 5.206130 4.123374 7.600573 6.332733 7.207275 7.242858 6.629456 7.777631 5.432718 5.214455 3.034742 5.428219 5.226837 0.000000 4.169690 5.307476 5.044392 6.102342 6.883794 2.581007 7.502422 7.354430 5.904538 6.393964 8.354803 8.170480 5.551037 6.366199 4.850568 6.462070 5.572559 6.940090 4.204285 6.384917 3.730396 6.080356 4.857162 2.141172 3.401159 1.083580 3.875598 2.167965 3.410155 5.563705 6.561083 8.781480 8.076685 9.225718 8.994712 7.702100 8.701001 6.208585 7.410364 3.782095 7.444417 6.959202 4.287200 0.000000 5.569585 4.970964 6.507455 5.466806 4.633899 4.569177 8.512248 5.431497 4.617635 4.179219 5.761827 6.781988 4.170350 4.598494 4.575045 6.273795 5.840777 7.491987 4.912588 6.728501 4.984048 6.808927 6.004087 3.381937 2.144024 3.876654 1.084406 3.397666 2.155285 5.202443 3.475243 6.538804 5.028576 6.344285 7.219606 6.898011 7.521584 3.961486 6.683129 4.436409 7.563560 7.683445 2.480974 4.959950 0.000000 3.754206 3.394493 7.135800 6.839838 7.399353 4.523653 8.873575 7.000070 5.555438 6.255193 7.603864 8.109546 4.616846 6.773264 3.717398 7.638089 7.078987 8.243347 5.739388 8.114683 5.591856 8.017473 6.856321 3.380586 3.877856 2.146198 3.397354 1.083833 2.153464 5.570149 6.182791 7.886491 7.105749 8.576471 8.987537 7.946487 8.482880 4.974746 8.522769 4.989850 9.134182 8.965625 4.961259 2.494114 4.296468 0.000000 4.569006 3.127988 7.706626 6.559134 6.459054 5.252598 9.311804 6.050552 4.901068 5.229184 6.278076 7.433524 3.815021 6.009008 3.533680 7.553433 7.182265 8.475348 6.011310 8.248966 6.060105 8.303417 7.296108 3.856887 3.400946 3.400639 2.153518 2.152075 1.083279 5.385778 4.762311 6.701239 5.516886 7.141840 8.139037 7.559962 7.890171 3.643524 8.210567 5.249016 9.178944 9.255212 4.302081 4.307782 2.484287 2.482338 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4348,-.722,2.2508;4.5084,-1.8517,.5175;-4.9209,-2.4383,-.2031;-.6467,2.2024,.1111;-.9994,2.0874,-2.1134;-2.2668,-2.5567,.2324;-2.2941,3.415,2.7212;2.2832,2.7537,-.7447;2.0777,1.4086,-.0823;1.2173,1.7977,-1.2922;3.4792,2.9872,-1.6484;1.8768,3.9897,.0352;3.0459,.3081,-.2039;-.2329,2.0409,-1.1747;3.2812,-.6184,.7232;-2.0578,2.3891,.3215;-2.8381,1.085,.2053;-2.1711,2.966,1.6678;-2.1701,-.1299,.3185;-4.2133,1.1204,-.0243;-2.8657,-1.3248,.1578;-4.923,-.0722,-.1415;-4.2419,-1.2736,-.0562;-.9663,-2.6902,-.2597;-.6189,-2.2056,-1.5195;-.0515,-3.3725,.5327;.6798,-2.4043,-1.9822;1.2431,-3.5717,.0533;1.6128,-3.0865,-1.2002;1.5487,1.4568,.8604;1.4624,1.3369,-2.2411;4.3649,3.2189,-1.0481;3.7096,2.1292,-2.2819;3.284,3.8408,-2.3045;1.5684,4.7869,-.649;1.0614,3.8002,.7324;2.7352,4.3531,.6086;3.6332,.2401,-1.1123;-2.448,3.1189,-.3935;-1.1039,-.1637,.4985;-4.7312,2.0677,-.1194;-5.9907,-.0816,-.3234;-1.3491,-1.677,-2.1206;-.3554,-3.7305,1.5092;.9597,-2.026,-2.9591;1.9649,-4.0945,.6699;2.6233,-3.2316,-1.5626; 0.1801395 0.1251316 0.0901052 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= 762 RedAO= T EigKep= 1.40D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 9.26D-07 NBFU= 759 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= 786 786 786 786 786 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.23522555741 -2150.23522555756 -0.000000000146 -2150.23522556 2 2.143029072274e+03 -1.130929180236e+04 3.888910251580e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414311438 LenY= 1413684966 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 4.5939 269.89 0.0239 0.000 110 115 -0.11987 112 113 0.66374 112 114 -0.12281 -2150.06640169 2 Singlet-A 4.8821 253.96 0.0365 0.000 111 113 -0.31560 112 113 0.15991 112 114 0.55519 112 115 -0.13035 3 Singlet-A 4.9261 251.69 0.0171 0.000 111 113 0.48767 111 114 0.17056 112 114 0.36415 112 115 0.25014 4 Singlet-A 4.9725 249.34 0.2307 0.000 111 113 -0.27409 112 115 0.60832 5 Singlet-A 5.1120 242.54 0.0299 0.000 108 115 0.12766 109 113 0.14380 109 115 0.14077 109 118 -0.12507 110 113 -0.14379 111 114 -0.13975 111 115 0.11308 112 115 -0.13619 112 116 0.53284 6 Singlet-A 5.1753 239.57 0.0536 0.000 111 113 -0.13517 111 114 0.53803 111 116 0.11235 111 117 0.31013 112 116 0.12711 112 117 -0.11695 7 Singlet-A 5.2032 238.28 0.0005 0.000 111 113 0.19785 111 114 -0.26821 111 116 -0.10396 111 117 0.52657 112 116 -0.11220 112 117 -0.23076 8 Singlet-A 5.3235 232.90 0.0653 0.000 108 113 0.11800 108 114 -0.10359 109 113 -0.26141 110 113 0.42546 110 115 0.16420 111 115 -0.17301 112 114 -0.11775 112 116 0.27681 112 118 0.17118 9 Singlet-A 5.3497 231.76 0.0039 0.000 110 113 0.24572 111 115 0.63670 10 Singlet-A 5.4203 228.74 0.0051 0.000 110 113 0.15612 111 117 0.23911 112 117 0.61344 PT64659.500S Wed Oct 9 22:55:24 2024 -101.57271 -101.57147 -24.70329 -19.19503 -19.17881 -19.13381 -14.33707 -10.32686 -10.29568 -10.28880 -10.27151 -10.25792 -10.24367 -10.23625 -10.21197 -10.21076 -10.20312 -10.20281 -10.20232 -10.19440 -10.19388 -10.19257 -10.18137 -10.18072 -10.18020 -10.17913 -10.17507 -10.16417 -10.16164 -9.48730 -9.48602 -7.25209 -7.25089 -7.24194 -7.24172 -7.24060 -7.24046 -1.24104 -1.13649 -1.09657 -1.04801 -0.93736 -0.92422 -0.89826 -0.88828 -0.86419 -0.84354 -0.82079 -0.78059 -0.77535 -0.76145 -0.75733 -0.74359 -0.73232 -0.69645 -0.67512 -0.65874 -0.63862 -0.62048 -0.60635 -0.60428 -0.58570 -0.56818 -0.56500 -0.55368 -0.54367 -0.52441 -0.51385 -0.50928 -0.50139 -0.49550 -0.49117 -0.48851 -0.47578 -0.47250 -0.46563 -0.45460 -0.45099 -0.44191 -0.44078 -0.43341 -0.43151 -0.42456 -0.41890 -0.41362 -0.40912 -0.40385 -0.40086 -0.39724 -0.39002 -0.38758 -0.38226 -0.37756 -0.37542 -0.37007 -0.36650 -0.36251 -0.35494 -0.35284 -0.34608 -0.34121 -0.33816 -0.33591 -0.33406 -0.32233 -0.31031 -0.29234 -0.27580 -0.26457 -0.26273 -0.24647 -0.23722 -0.04281 -0.03507 -0.03170 -0.02042 -0.01883 -0.01338 -0.00923 -0.00396 0.00260 0.00801 0.01172 0.01546 0.01673 0.01953 0.02441 0.02821 0.03316 0.03585 0.03963 0.04050 0.04687 0.05114 0.05329 0.05622 0.06003 0.06242 0.06433 0.06964 0.07218 0.07804 0.08045 0.08528 0.08786 0.08969 0.09163 0.09303 0.09550 0.09773 0.10107 0.10250 0.10858 0.11061 0.11355 0.11680 0.11818 0.12046 0.12358 0.12612 0.12655 0.13056 0.13401 0.13560 0.13927 0.14039 0.14135 0.14453 0.14847 0.14972 0.15397 0.15461 0.15610 0.16136 0.16171 0.16560 0.16692 0.17004 0.17174 0.17510 0.17830 0.18038 0.18267 0.18466 0.18561 0.19021 0.19116 0.19487 0.19786 0.19952 0.20164 0.20551 0.20785 0.20887 0.21221 0.21285 0.21635 0.21874 0.21969 0.22093 0.22303 0.22440 0.22704 0.22751 0.23073 0.23266 0.23448 0.23806 0.23845 0.24249 0.24326 0.24468 0.24716 0.25020 0.25450 0.25685 0.25779 0.25905 0.26182 0.26417 0.26540 0.26675 0.27100 0.27155 0.27420 0.27688 0.27790 0.28432 0.28556 0.28742 0.29267 0.29298 0.29565 0.29703 0.29957 0.30410 0.30522 0.30799 0.31694 0.32025 0.32130 0.32453 0.32534 0.32862 0.33350 0.33686 0.34158 0.34216 0.34562 0.35093 0.35279 0.35577 0.35660 0.35827 0.36296 0.36599 0.36895 0.37118 0.37358 0.37547 0.38388 0.38498 0.38620 0.39062 0.39240 0.40156 0.40524 0.41402 0.41692 0.42141 0.42930 0.43349 0.44852 0.44888 0.45666 0.46238 0.46534 0.47067 0.47315 0.47906 0.48238 0.49174 0.49619 0.50494 0.51252 0.51518 0.51845 0.52422 0.52782 0.53023 0.53265 0.54910 0.55542 0.55999 0.56736 0.57041 0.57392 0.57456 0.58004 0.58330 0.58528 0.58898 0.59885 0.60473 0.60998 0.61451 0.62215 0.62635 0.63006 0.63411 0.63495 0.63695 0.64295 0.64876 0.65407 0.65813 0.66177 0.66313 0.66537 0.67256 0.67786 0.68198 0.68571 0.68638 0.69212 0.69493 0.69642 0.70135 0.70418 0.70700 0.71115 0.71253 0.71575 0.71986 0.72357 0.72773 0.73213 0.73869 0.74512 0.74654 0.75485 0.75843 0.76434 0.76467 0.76834 0.76900 0.77585 0.78316 0.78632 0.79243 0.79326 0.80196 0.80609 0.81007 0.81155 0.81625 0.81858 0.82870 0.83191 0.84073 0.84744 0.85130 0.85319 0.85659 0.86169 0.87313 0.87913 0.87979 0.89065 0.89346 0.90006 0.90421 0.90850 0.91530 0.92143 0.92462 0.92796 0.93296 0.93647 0.94401 0.95139 0.95376 0.95926 0.96069 0.96689 0.96981 0.97733 0.99257 0.99317 0.99802 1.00507 1.01123 1.01628 1.01942 1.02806 1.03411 1.03497 1.04800 1.05266 1.05499 1.06907 1.07311 1.07744 1.08365 1.08820 1.09234 1.10008 1.11154 1.11604 1.12793 1.12978 1.13815 1.15207 1.15522 1.16599 1.17043 1.18218 1.18890 1.20541 1.20844 1.21554 1.22551 1.23284 1.24513 1.25578 1.27072 1.28406 1.28653 1.30429 1.31054 1.31944 1.32736 1.33307 1.34416 1.35774 1.36658 1.37425 1.38185 1.39608 1.40363 1.41594 1.43044 1.44293 1.44847 1.45327 1.45825 1.46784 1.47303 1.47890 1.49045 1.50076 1.50416 1.50950 1.51216 1.51800 1.52545 1.52996 1.53276 1.54178 1.54557 1.55823 1.56404 1.57347 1.57567 1.57973 1.58299 1.59005 1.59486 1.60057 1.60915 1.61503 1.62003 1.63105 1.63512 1.64356 1.65235 1.65847 1.66439 1.67005 1.67416 1.68798 1.69372 1.70460 1.71016 1.71239 1.72016 1.72240 1.72401 1.73085 1.73190 1.74396 1.75666 1.76618 1.77354 1.78182 1.78642 1.80034 1.80670 1.81540 1.81882 1.82882 1.83397 1.84417 1.84888 1.85199 1.86118 1.87822 1.88492 1.89758 1.91257 1.91566 1.92019 1.92496 1.92879 1.93311 1.94105 1.94560 1.95039 1.96940 1.97026 1.98324 1.98596 1.99611 2.00181 2.00845 2.00922 2.01736 2.02419 2.03170 2.04100 2.04860 2.06364 2.06746 2.07239 2.08032 2.08741 2.09262 2.10018 2.10438 2.11249 2.11766 2.13925 2.14169 2.14547 2.17044 2.19226 2.19756 2.20659 2.22672 2.23100 2.23720 2.24515 2.25901 2.27228 2.28428 2.31009 2.31651 2.32004 2.32944 2.33494 2.34310 2.34517 2.35373 2.37718 2.38951 2.40923 2.42622 2.44268 2.45218 2.45579 2.46007 2.47691 2.48744 2.49203 2.49865 2.51628 2.52901 2.53978 2.54249 2.56174 2.57616 2.58086 2.59132 2.60661 2.62205 2.62650 2.63186 2.63998 2.65371 2.66073 2.66316 2.67372 2.69314 2.69554 2.70524 2.71624 2.72584 2.72767 2.73909 2.74347 2.75280 2.75872 2.76512 2.77105 2.77738 2.77797 2.79718 2.80603 2.80672 2.81977 2.82591 2.83116 2.83862 2.84279 2.84471 2.85332 2.85847 2.86943 2.88639 2.88998 2.89697 2.90335 2.91567 2.92211 2.94292 2.94688 2.95567 2.96175 2.96411 2.97995 2.98012 3.00613 3.01179 3.01912 3.03607 3.04508 3.06744 3.07820 3.09257 3.10095 3.10642 3.11395 3.12287 3.13854 3.14782 3.15679 3.17005 3.17980 3.18391 3.18409 3.20774 3.21904 3.22960 3.23543 3.26938 3.28105 3.30753 3.34395 3.36008 3.36562 3.36914 3.39844 3.42271 3.42549 3.45651 3.46559 3.53078 3.55241 3.56916 3.57514 3.60036 3.64424 3.65321 3.65445 3.70270 3.70905 3.72990 3.77606 3.78034 3.79146 3.81293 3.83064 3.84029 3.85400 3.89290 3.89947 3.96943 3.97117 3.98821 3.99737 4.01854 4.03796 4.06031 4.08085 4.10385 4.13743 4.16157 4.16796 4.17091 4.19909 4.23162 4.24302 4.31132 4.31897 4.53642 4.56283 4.63088 4.84155 4.85646 4.86832 5.12221 5.14607 5.16017 5.25224 5.43001 5.44587 5.66448 5.87302 5.89947 6.33732 6.46248 6.74754 9.79917 9.82406 23.53632 23.55112 23.62231 23.77003 23.79978 23.86828 23.89192 23.91489 23.95467 23.95858 23.96871 23.98744 23.99505 24.01274 24.03974 24.07911 24.08813 24.09983 24.17215 24.18699 24.19688 24.35411 25.96782 25.98589 26.05226 26.15208 26.63697 26.70173 35.88037 49.93358 49.98575 50.02618 66.80587 215.79780 215.82673 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 F 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 0.060080 0.074761 -0.194940 0.152033 -0.230408 -0.029519 -0.315400 0.427980 0.079019 0.034251 -0.499975 -0.508398 -1.593774 -0.593580 0.847712 0.603725 0.628662 -0.517989 0.775146 -0.534231 -0.629190 0.042816 -0.504472 -0.514875 0.191569 -0.066933 -0.140857 -0.295092 0.017853 0.200243 0.204945 0.173264 0.152221 0.169853 0.164780 0.157399 0.164408 0.195624 0.253796 0.207521 0.166751 0.179243 0.181827 0.161614 0.162696 0.174335 0.163507 -0.00000 3.8134 2.9208 -4.3266 6.4647 -176.0385 -191.0635 -198.2056 -2.4064 -3.0523 -12.7031 12.3974 -2.6276 -9.7697 -2.4064 -3.0523 -12.7031 -49.3540 15.9697 -35.3980 76.3613 73.3815 -58.3474 49.5436 -72.1722 -32.2676 25.1830 -8177.1471 -6017.9838 -1903.9937 -192.2389 29.5290 23.0748 -336.6846 81.7771 -153.7289 -2453.0801 -1815.1627 -1467.4119 -88.9612 106.2751 173.5619 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON26 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Cyfluthrin CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2352256 RMSD=4.084e-10 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.5293802604 -0.3251177797 -2.3078417404 0 -4.8136720501 -1.0755129673 -0.6347253381 0 4.3803484023 -3.0779612166 0.4762455846 0 0.8859900517 2.1515940492 -0.1109005306 0 1.1358691658 2.0459561556 2.1280369664 0 1.7571977658 -2.8008141935 -0.0626710647 0 2.794127643 3.0247107069 -2.6787543637 0 -1.9531213801 3.168446458 0.6144121386 0 -1.9333750165 1.7898103643 -0.0095287377 0 -1.0677415581 2.0761992619 1.2250642526 0 -3.1309514853 3.6072839093 1.4640346141 0 -1.3332563495 4.305448689 -0.1754691466 0 -3.0632280181 0.8542661398 0.0972075362 0 0.405907917 2.0912511624 1.1605907115 0 -3.4046239298 -0.0507391526 -0.8180899473 0 2.3156778698 2.1142457756 -0.2685438096 0 2.8811231345 0.7098649785 -0.0925198879 0 2.5652880893 2.6292704532 -1.6215086153 0 2.0386172141 -0.3911544319 -0.2057289409 0 4.2361683094 0.5407788676 0.1912436998 0 2.535617949 -1.673484154 0.0088493347 0 4.7489642491 -0.7427080079 0.3629133424 0 3.8945606241 -1.827604968 0.2767625051 0 0.4347066268 -2.7200049632 0.3796757267 0 0.1206313768 -2.153086072 1.6135695368 0 -0.5448694452 -3.2760966914 -0.4335992235 0 -1.2091187337 -2.137744756 2.028030743 0 -1.8712340615 -3.2613431981 -0.0022826362 0 -2.2070320953 -2.6905813796 1.2243576248 0 -1.3693980648 1.7302269769 -0.931064199 0 -1.4151199321 1.6848944299 2.1732389199 0 -3.9480019099 3.954915987 0.8237684888 0 -3.5135605581 2.8125833387 2.1064321436 0 -2.8305493747 4.438821922 2.1085728304 0 -0.9308199626 5.0648017933 0.5028519588 0 -0.5320198399 3.9740891484 -0.8351193546 0 -2.1040396965 4.7798536827 -0.7907158661 0 -3.6865381923 0.9021951807 0.9826196287 0 2.7874553978 2.7953142224 0.4453833736 0 0.9871696313 -0.2664121037 -0.4275965725 0 4.8899144389 1.3999098084 0.2862764863 0 5.795244605 -0.9103139862 0.587735194 0 0.901183368 -1.7259009836 2.2317563566 0 -0.2645624179 -3.7034053628 -1.3890993786 0 -1.4626375687 -1.694006463 2.9844617632 0 -2.6421216395 -3.6845262754 -0.6357981253 0 -3.2402949566 -2.6692643633 1.549020953 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C22H18Cl2FNO3)] 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5294,-.3251,-2.3078;-4.8137,-1.0755,-.6347;4.3803,-3.078,.4762;.886,2.1516,-.1109;1.1359,2.046,2.128;1.7572,-2.8008,-.0627;2.7941,3.0247,-2.6788;-1.9531,3.1684,.6144;-1.9334,1.7898,-.0095;-1.0677,2.0762,1.2251;-3.131,3.6073,1.464;-1.3333,4.3054,-.1755;-3.0632,.8543,.0972;.4059,2.0913,1.1606;-3.4046,-.0507,-.8181;2.3157,2.1142,-.2685;2.8811,.7099,-.0925;2.5653,2.6293,-1.6215;2.0386,-.3912,-.2057;4.2362,.5408,.1912;2.5356,-1.6735,.0088;4.749,-.7427,.3629;3.8946,-1.8276,.2768;.4347,-2.72,.3797;.1206,-2.1531,1.6136;-.5449,-3.2761,-.4336;-1.2091,-2.1377,2.028;-1.8712,-3.2613,-.0023;-2.207,-2.6906,1.2244;-1.3694,1.7302,-.9311;-1.4151,1.6849,2.1732;-3.948,3.9549,.8238;-3.5136,2.8126,2.1064;-2.8305,4.4388,2.1086;-.9308,5.0648,.5029;-.532,3.9741,-.8351;-2.104,4.7799,-.7907;-3.6865,.9022,.9826;2.7875,2.7953,.4454;.9872,-.2664,-.4276;4.8899,1.3999,.2863;5.7952,-.9103,.5877;.9012,-1.7259,2.2318;-.2646,-3.7034,-1.3891;-1.4626,-1.694,2.9845;-2.6421,-3.6845,-.6358;-3.2403,-2.6693,1.549; 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 Cyfluthrin CONF1 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 19 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 34.9688527 34.9688527 18.9984033 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 3 3 1 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 14.2400000 14.2400000 6.7500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1483 A 1309 A 1309 1914 1483 112 112 3127.1768813674 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 -0.0610288915 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.929232 0.000000 7.941891 9.474918 0.000000 4.756617 6.570750 6.316924 0.000000 6.223589 7.264535 6.285665 2.255314 0.000000 5.435496 6.817642 2.692241 5.028685 5.355038 0.000000 6.300688 8.880794 7.050725 3.316202 5.178129 6.469610 0.000000 4.590929 5.268234 8.896603 3.101713 3.618412 7.060948 5.779445 0.000000 3.179683 4.110603 7.987132 2.844290 3.749008 5.890415 5.567677 1.513383 0.000000 4.514879 5.236803 7.537094 2.368027 2.381633 5.781332 5.572567 1.532905 1.534783 0.000000 5.482036 5.400456 10.103854 4.553600 4.591775 8.202960 7.253182 1.517142 2.628457 2.580341 0.000000 5.236399 6.424870 9.358673 3.093269 4.063007 7.750007 4.994199 1.516878 2.591547 2.646043 2.531228 0.000000 2.731337 2.706257 8.426916 4.162054 4.814230 6.051585 6.835599 2.618257 1.470783 2.597527 3.074396 3.870118 0.000000 5.146336 6.363613 6.556315 1.360445 1.212785 5.220599 4.616872 2.650223 2.632924 1.475136 3.860027 3.116475 3.833513 0.000000 1.749484 1.751913 8.452525 4.874398 5.804470 5.897285 7.165541 3.810784 2.491178 3.762893 4.320199 4.866200 1.331674 4.798276 0.000000 5.795155 7.818969 5.637073 1.438838 2.672117 4.950969 2.620491 4.484819 4.269285 3.698627 5.907348 4.257318 5.536601 2.385409 6.140929 0.000000 5.937372 7.917792 4.113247 2.461600 3.124408 3.686322 3.471986 5.469396 4.934832 4.381373 6.852951 5.540406 5.949131 3.099226 6.373036 1.524139 0.000000 5.929174 8.315541 6.345669 2.308713 4.054946 5.706908 1.151742 5.070116 4.851921 4.648416 6.551659 4.483219 6.146936 3.562648 6.593010 1.469037 2.474202 0.000000 5.028900 6.899728 3.628736 2.793405 3.492982 2.430252 4.284249 5.410856 4.535617 4.217164 6.745373 5.781741 5.260387 3.270307 5.488146 2.521456 1.390998 3.377097 0.000000 7.264148 9.230072 3.632808 3.729573 3.953300 4.168454 4.060331 6.737285 6.297909 5.617629 8.080712 6.732437 7.306730 4.244348 7.729835 2.524973 1.394726 3.231054 2.419776 0.000000 5.730563 7.401609 2.365173 4.167354 4.503830 1.371833 5.418771 6.630217 5.653905 5.340740 7.881249 7.123889 6.143648 4.476093 6.213180 3.804237 2.410395 4.601374 1.391913 2.797874 0.000000 7.764123 9.620294 2.366882 4.850160 4.893543 3.656171 5.221740 7.763912 7.155838 6.521013 9.067964 7.922572 7.978175 5.246880 8.267683 3.805497 2.409610 4.480693 2.791581 1.392756 2.427057 0.000000 7.085525 8.788047 1.356161 5.003579 5.103143 2.372904 5.787141 7.698696 6.865311 6.384623 8.961331 8.071489 7.458921 5.320647 7.591709 4.281170 2.757205 5.023359 2.395979 2.394421 1.393648 1.383629 0.000000 4.663051 5.592749 3.963023 4.916991 5.124723 1.396848 6.922617 6.358513 5.108593 5.096627 7.343319 7.265733 5.009067 4.874304 4.827016 5.227640 4.239331 6.095807 2.887693 5.011919 2.376246 4.745820 3.574571 0.000000 5.073608 5.528412 4.504896 4.699983 4.350556 2.430573 7.237486 5.798058 4.732845 4.410218 6.616420 6.857632 4.634704 4.277963 4.770771 5.154678 4.327533 6.270009 3.176936 5.120309 2.938929 4.997477 4.016906 1.393748 0.000000 4.019869 4.806838 5.012469 5.622395 6.140937 2.379705 7.475948 6.679344 5.269838 5.627755 7.594061 7.626796 4.866599 5.679247 4.327697 6.104569 5.267034 6.779201 3.879332 6.149576 3.500504 5.922598 4.723482 1.389325 2.427951 0.000000 4.881444 4.605585 5.876580 5.230959 4.797116 3.689137 8.051755 5.541437 4.483513 4.292094 6.084150 6.810695 4.014714 4.609248 4.156469 5.981460 5.416244 7.091524 4.311386 6.340302 4.279683 6.341727 5.404690 2.399638 1.392928 2.792256 0.000000 3.790802 3.719648 6.272551 6.075687 6.461297 3.658039 8.273063 6.459815 5.051541 5.535462 7.135476 7.587869 4.285906 5.931940 3.650316 6.818950 6.193830 7.550096 4.854514 7.196801 4.684204 7.092525 5.947929 2.399229 2.794054 1.394810 2.413098 0.000000 4.263304 3.585974 6.641033 5.898844 5.867403 4.169378 8.538761 5.896161 4.655242 4.901039 6.369786 7.188006 3.816999 5.449536 3.546066 6.765355 6.259914 7.692517 5.035678 7.281747 5.000468 7.274763 6.234749 2.773650 2.420414 2.419594 1.395475 1.393978 0.000000 2.732310 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8.248966 6.060105 8.303417 7.296108 3.856887 3.400946 3.400639 2.153518 2.152075 1.083279 5.385778 4.762311 6.701239 5.516886 7.141840 8.139037 7.559962 7.890171 3.643524 8.210567 5.249016 9.178944 9.255212 4.302081 4.307782 2.484287 2.482338 0.000000 C22H18Cl2FNO3 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 0 416.1447031999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;7;4;5;6;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nCl0Cl0F0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.4348,-.722,2.2508;4.5084,-1.8517,.5175;-4.9209,-2.4383,-.2031;-.6467,2.2024,.1111;-.9994,2.0874,-2.1134;-2.2668,-2.5567,.2324;-2.2941,3.415,2.7212;2.2832,2.7537,-.7447;2.0777,1.4086,-.0823;1.2173,1.7977,-1.2922;3.4792,2.9872,-1.6484;1.8768,3.9897,.0352;3.0459,.3081,-.2039;-.2329,2.0409,-1.1747;3.2812,-.6184,.7232;-2.0578,2.3891,.3215;-2.8381,1.085,.2053;-2.1711,2.966,1.6678;-2.1701,-.1299,.3185;-4.2133,1.1204,-.0243;-2.8657,-1.3248,.1578;-4.923,-.0722,-.1415;-4.2419,-1.2736,-.0562;-.9663,-2.6902,-.2597;-.6189,-2.2056,-1.5195;-.0515,-3.3725,.5327;.6798,-2.4043,-1.9822;1.2431,-3.5717,.0533;1.6128,-3.0865,-1.2002;1.5487,1.4568,.8604;1.4624,1.3369,-2.2411;4.3649,3.2189,-1.0481;3.7096,2.1292,-2.2819;3.284,3.8408,-2.3045;1.5684,4.7869,-.649;1.0614,3.8002,.7324;2.7352,4.3531,.6086;3.6332,.2401,-1.1123;-2.448,3.1189,-.3935;-1.1039,-.1637,.4985;-4.7312,2.0677,-.1194;-5.9907,-.0816,-.3234;-1.3491,-1.677,-2.1206;-.3554,-3.7305,1.5092;.9597,-2.026,-2.9591;1.9649,-4.0945,.6699;2.6233,-3.2316,-1.5626; 0.1801395 0.1251316 0.0901052 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= 1309 RedAO= T EigKep= 1.08D-06 NBF= 1309 NBsUse= 1303 1.00D-06 EigRej= 9.65D-07 NBFU= 1303 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= 1469 1469 1469 1469 1469 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.24027596451 -2150.32959378620 -0.089317821687 -2150.32929293638 0.000300849814 -2150.33018008429 -0.000887147908 -2150.33023445075 -0.000054366462 -2150.33023958691 -0.000005136158 -2150.33024066093 -0.000001074019 -2150.33024073947 -0.000000078544 -2150.33024075959 -0.000000020121 -2150.33024076066 -0.000000001071 -2150.33024076091 -0.000000000245 -2150.33024076084 0.000000000063 -2150.33024076104 -0.000000000200 -2150.33024076 13 2.142612573701e+03 -1.130947577614e+04 3.889415708726e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411153882 LenY= 1408953110 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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0.27141 0.27675 0.27756 0.27925 0.28072 0.28164 0.28605 0.28832 0.29105 0.29538 0.29836 0.29967 0.30395 0.30632 0.30812 0.31159 0.31814 0.32027 0.32291 0.32384 0.32553 0.32602 0.32957 0.33452 0.33691 0.33982 0.34092 0.34295 0.34528 0.34663 0.34838 0.35235 0.35264 0.35682 0.36117 0.36275 0.36638 0.36744 0.37122 0.37219 0.37499 0.38109 0.38417 0.38563 0.38729 0.39151 0.39548 0.39796 0.39975 0.40065 0.40163 0.40599 0.41032 0.41239 0.41602 0.41977 0.42366 0.42580 0.42877 0.43153 0.43577 0.43785 0.44131 0.44374 0.44793 0.45135 0.45658 0.45756 0.46142 0.46658 0.46960 0.47373 0.47702 0.47933 0.48365 0.48556 0.48983 0.49313 0.49879 0.50229 0.50286 0.50540 0.50616 0.51105 0.51471 0.51579 0.51920 0.52208 0.52481 0.52894 0.53433 0.53739 0.54475 0.54696 0.54825 0.55346 0.55370 0.55776 0.55982 0.56293 0.56736 0.56999 0.57122 0.57507 0.57652 0.57953 0.58038 0.58511 0.58716 0.59094 0.59320 0.59592 0.59643 0.59978 0.60316 0.60616 0.60734 0.60959 0.61572 0.61683 0.61846 0.62071 0.62216 0.62546 0.62794 0.63067 0.63307 0.64021 0.64372 0.64426 0.64992 0.65359 0.65533 0.65895 0.66007 0.66125 0.66712 0.66911 0.67376 0.67584 0.68072 0.68299 0.68531 0.68575 0.69083 0.69411 0.69821 0.70017 0.70668 0.71053 0.71456 0.71598 0.71796 0.72132 0.72609 0.73173 0.73526 0.73666 0.74039 0.74386 0.74758 0.75188 0.75560 0.75988 0.76698 0.76819 0.76988 0.77541 0.77855 0.78377 0.78663 0.79262 0.79596 0.80050 0.80139 0.80425 0.81096 0.81438 0.82046 0.82354 0.82682 0.83034 0.83069 0.83420 0.83737 0.84406 0.84609 0.85225 0.85374 0.86261 0.86370 0.86947 0.87071 0.87822 0.88345 0.88849 0.89322 0.89906 0.90424 0.90764 0.91480 0.91749 0.92479 0.93005 0.93406 0.93742 0.94328 0.94729 0.95189 0.95953 0.96509 0.96673 0.97280 0.97978 0.98703 0.98764 0.99256 0.99882 1.00588 1.00861 1.01248 1.01590 1.02162 1.02336 1.03091 1.03514 1.03931 1.04709 1.05396 1.05587 1.06148 1.06611 1.07626 1.07795 1.08215 1.08404 1.08751 1.09538 1.09791 1.10364 1.11061 1.11341 1.11550 1.12145 1.12491 1.12871 1.13744 1.13957 1.14455 1.14967 1.15503 1.15888 1.16128 1.16260 1.16624 1.16929 1.17166 1.17729 1.17886 1.18583 1.19149 1.19214 1.19489 1.20091 1.20217 1.20454 1.20811 1.21481 1.21703 1.22267 1.22643 1.22886 1.23016 1.23151 1.24249 1.24406 1.24439 1.24620 1.25143 1.25414 1.26114 1.26660 1.26842 1.27311 1.27438 1.27572 1.28233 1.28246 1.28626 1.28960 1.29279 1.29698 1.30109 1.30457 1.31065 1.31578 1.31866 1.32287 1.32554 1.32983 1.33420 1.33506 1.33995 1.34186 1.34561 1.34594 1.34939 1.35332 1.36150 1.36541 1.36735 1.37347 1.37644 1.37871 1.38080 1.38638 1.38872 1.39046 1.39426 1.39672 1.40130 1.40403 1.40720 1.41292 1.41820 1.42248 1.42388 1.42642 1.42873 1.43170 1.43555 1.44089 1.44330 1.44834 1.45036 1.45689 1.46174 1.46384 1.47105 1.47307 1.47545 1.47848 1.48759 1.48866 1.49346 1.49526 1.49976 1.50498 1.50993 1.51389 1.51877 1.52346 1.52948 1.53396 1.53718 1.54489 1.54972 1.55162 1.55557 1.55914 1.56562 1.57223 1.57812 1.57850 1.58593 1.59007 1.59415 1.59746 1.59973 1.60736 1.60961 1.61413 1.61547 1.62122 1.63480 1.64235 1.64679 1.65055 1.65217 1.66107 1.66573 1.67162 1.67740 1.68552 1.68706 1.69004 1.70431 1.70914 1.72058 1.72431 1.72698 1.73203 1.74150 1.74189 1.75749 1.75964 1.76901 1.77291 1.77941 1.78540 1.79517 1.80459 1.80664 1.80975 1.81976 1.82547 1.83671 1.84299 1.84609 1.84868 1.85301 1.85505 1.86673 1.87472 1.87856 1.88454 1.88871 1.89703 1.90130 1.90423 1.91564 1.92387 1.92817 1.94457 1.95149 1.95305 1.95747 1.96168 1.98309 1.98916 1.99402 1.99613 2.00222 2.00545 2.01272 2.02795 2.03501 2.03790 2.03940 2.05083 2.05747 2.06459 2.06761 2.07744 2.08072 2.08247 2.09085 2.09845 2.10172 2.10793 2.11124 2.11861 2.12618 2.12674 2.13462 2.14662 2.14727 2.15382 2.15842 2.16599 2.18189 2.18699 2.18815 2.19224 2.19895 2.20797 2.21145 2.21568 2.22683 2.23760 2.24729 2.25918 2.26383 2.28245 2.28672 2.29140 2.29835 2.30584 2.31413 2.32624 2.33272 2.34049 2.34794 2.36207 2.37361 2.38377 2.38836 2.39468 2.39530 2.40361 2.41435 2.41614 2.42136 2.42554 2.43339 2.43472 2.44481 2.45026 2.45607 2.46853 2.47169 2.48063 2.49190 2.49624 2.50984 2.51971 2.52874 2.53502 2.54681 2.55088 2.55890 2.57999 2.58699 2.59474 2.61400 2.63461 2.64307 2.65061 2.65992 2.67006 2.67904 2.69305 2.69825 2.71839 2.72761 2.74017 2.76029 2.77068 2.77635 2.78084 2.78751 2.79472 2.80668 2.81801 2.82289 2.82685 2.83212 2.83909 2.84508 2.84745 2.85154 2.85461 2.86417 2.86557 2.87214 2.87859 2.88030 2.89160 2.89425 2.89753 2.90231 2.90731 2.91192 2.92190 2.92265 2.92745 2.93585 2.93751 2.94555 2.94903 2.95457 2.95939 2.96562 2.97223 2.97870 2.98828 2.99319 2.99690 3.00206 3.00620 3.00974 3.01734 3.02414 3.03377 3.03957 3.04304 3.04990 3.05502 3.05569 3.06591 3.07072 3.07587 3.07920 3.08293 3.09485 3.09903 3.10633 3.11137 3.11893 3.12666 3.12841 3.14014 3.15491 3.15659 3.16217 3.18031 3.18080 3.18323 3.19216 3.19712 3.20218 3.20634 3.21898 3.22325 3.22727 3.23617 3.23754 3.24422 3.24557 3.25723 3.26086 3.26828 3.27310 3.27663 3.28242 3.28675 3.29135 3.29809 3.30092 3.30712 3.31542 3.31811 3.32225 3.33232 3.33944 3.34186 3.34863 3.35564 3.35985 3.36286 3.37790 3.38228 3.39351 3.39802 3.40319 3.40897 3.41599 3.42023 3.42466 3.43098 3.43626 3.43825 3.44886 3.45995 3.46505 3.47543 3.48859 3.49627 3.50041 3.51259 3.51511 3.51826 3.52849 3.53593 3.54022 3.55630 3.55748 3.56046 3.56439 3.57361 3.58245 3.59174 3.59612 3.60265 3.60843 3.61322 3.62157 3.62762 3.64001 3.64886 3.65265 3.65850 3.66365 3.66464 3.67044 3.67788 3.69060 3.69715 3.70130 3.70326 3.70993 3.72231 3.73085 3.73333 3.74236 3.75571 3.76152 3.77061 3.77228 3.78087 3.78606 3.80749 3.80980 3.81358 3.82254 3.82639 3.83878 3.84078 3.84711 3.84962 3.86194 3.86618 3.89174 3.90736 3.91779 3.92761 3.94082 3.94944 3.97018 3.98648 4.00367 4.00736 4.00903 4.02289 4.03733 4.03884 4.05924 4.07496 4.08572 4.10019 4.12282 4.14110 4.15944 4.18213 4.19210 4.20559 4.20775 4.21216 4.22584 4.22932 4.23720 4.25112 4.25449 4.26755 4.27522 4.27769 4.28281 4.29572 4.30374 4.31566 4.32452 4.33172 4.33490 4.34665 4.34754 4.35421 4.36287 4.37038 4.37385 4.37490 4.37660 4.38331 4.38629 4.38875 4.39909 4.40360 4.40555 4.40743 4.41751 4.42548 4.43352 4.43875 4.45592 4.46308 4.46928 4.47613 4.48273 4.48916 4.50341 4.51026 4.51994 4.52782 4.53579 4.53979 4.54410 4.54649 4.54785 4.56279 4.56809 4.58186 4.58596 4.59079 4.59613 4.60197 4.61322 4.63106 4.63212 4.65244 4.65697 4.67493 4.68502 4.70167 4.70640 4.71452 4.73918 4.74405 4.75373 4.75542 4.76704 4.77696 4.78250 4.79413 4.81018 4.82260 4.83445 4.84422 4.87039 4.87925 4.89843 4.91931 4.93415 4.95110 4.97079 4.99022 4.99862 5.00655 5.02509 5.08736 5.09773 5.13422 5.16323 5.17902 5.18996 5.20128 5.20261 5.21189 5.22761 5.23481 5.25004 5.26097 5.27590 5.28576 5.30238 5.31099 5.32998 5.33156 5.34758 5.37055 5.37718 5.40416 5.44278 5.47337 5.49270 5.50812 5.51485 5.52907 5.56203 5.56622 5.58378 5.59466 5.63727 5.65226 5.67007 5.67488 5.69445 5.71368 5.72150 5.75370 5.75600 5.78024 5.78642 5.79385 5.80194 5.80644 5.83453 5.85256 5.86583 5.87032 5.88447 5.90480 5.92269 5.93802 5.94239 5.97127 5.98220 5.98627 5.99798 6.01842 6.03129 6.07820 6.13924 6.21462 6.21642 6.29078 6.34663 6.46566 6.47851 6.52505 6.56326 6.61618 6.62630 6.65719 6.67769 6.74215 6.74930 6.76563 6.78691 6.89452 6.91716 6.92330 6.93431 7.04419 7.07160 7.08969 7.11298 7.12032 7.12510 7.13601 7.16467 7.16907 7.18766 7.19198 7.19635 7.21974 7.23151 7.23832 7.24581 7.25130 7.26246 7.27666 7.28223 7.29605 7.29992 7.31170 7.31445 7.31883 7.33186 7.34715 7.35125 7.35659 7.35956 7.37170 7.39308 7.40750 7.42099 7.43255 7.44445 7.45211 7.46335 7.46774 7.48048 7.48598 7.49263 7.50089 7.51168 7.52467 7.53064 7.56658 7.56998 7.59041 7.60138 7.62263 7.63166 7.63598 7.63868 7.65883 7.66217 7.67971 7.69111 7.70682 7.71899 7.72583 7.74281 7.75075 7.78186 7.81571 7.83761 7.86583 7.86745 7.91103 7.91500 7.92803 7.95135 7.95865 7.96250 7.96311 7.97657 7.98395 8.00113 8.02255 8.03485 8.05080 8.06270 8.11086 8.12068 8.13052 8.16989 8.17182 8.21267 8.22293 8.25814 8.28507 8.29564 8.30000 8.30896 8.31602 8.34627 8.35458 8.39185 8.45262 8.46313 8.47323 8.50974 8.53094 8.60481 8.62936 8.67562 8.71557 8.74343 8.81847 8.97536 9.03725 9.38234 9.39925 10.06318 10.08661 10.19826 10.20104 10.89024 10.90012 11.18156 14.42413 14.45779 14.47675 14.48332 14.49500 14.50146 14.58501 14.63199 14.68903 14.81031 14.97633 15.05705 15.11307 15.12213 15.24483 19.33191 19.35581 19.39128 19.49140 19.74548 23.98657 24.08438 24.09833 24.33761 24.45101 24.58033 24.61327 24.65878 24.75545 24.96882 24.97712 24.97970 25.00551 25.15952 25.25682 25.37913 25.39612 25.40972 25.43131 25.71655 25.80787 25.81522 26.22403 26.29387 26.66589 26.71284 27.94263 28.39919 37.01864 50.25897 50.29800 50.50920 67.03587 216.08253 216.12247 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 F 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 -0.907599 -0.713439 -0.557083 -0.388211 -0.781877 -0.858611 -1.159130 0.319240 0.095615 0.005496 -0.474684 -0.462237 0.133820 0.408350 0.821409 1.100411 0.560647 0.708209 -0.488578 -0.391972 0.493103 -0.266005 0.148665 0.488009 -0.222064 -0.183343 -0.027613 -0.149411 -0.243935 0.173098 0.152188 0.160187 0.166786 0.154145 0.159304 0.181094 0.153251 0.175191 0.191385 0.227904 0.164388 0.167307 0.163561 0.163483 0.151119 0.146868 0.141560 -0.00000 3.7261 2.6702 -4.2399 6.2443 -175.4856 -190.2076 -197.7539 -1.2544 -2.7317 -12.7287 12.3301 -2.3919 -9.9382 -1.2544 -2.7317 -12.7287 -50.0875 12.0031 -34.9209 73.8011 68.8455 -56.9812 49.0067 -72.1794 -32.5068 25.3099 -8155.0644 -6002.7748 -1901.5465 -170.4027 34.7537 35.3540 -335.3264 85.0806 -154.5270 -2440.9164 -1809.2422 -1464.6584 -89.1053 107.5911 173.2902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON26 APULGAR 2024-10-10T00:00:00.000 0 Single Point CyfluthrinCONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3302408 RMSD=1.774e-09 Dipole=-1.3462518,1.3085414,1.5845021 Quadrupole=9.2091486,-1.2706302,-7.9385184,-1.1262608,0.0854918,9.4578469 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -2.5293802604 -0.3251177797 -2.3078417404 0 -4.8136720501 -1.0755129673 -0.6347253381 0 4.3803484023 -3.0779612166 0.4762455846 0 0.8859900517 2.1515940492 -0.1109005306 0 1.1358691658 2.0459561556 2.1280369664 0 1.7571977658 -2.8008141935 -0.0626710647 0 2.794127643 3.0247107069 -2.6787543637 0 -1.9531213801 3.168446458 0.6144121386 0 -1.9333750165 1.7898103643 -0.0095287377 0 -1.0677415581 2.0761992619 1.2250642526 0 -3.1309514853 3.6072839093 1.4640346141 0 -1.3332563495 4.305448689 -0.1754691466 0 -3.0632280181 0.8542661398 0.0972075362 0 0.405907917 2.0912511624 1.1605907115 0 -3.4046239298 -0.0507391526 -0.8180899473 0 2.3156778698 2.1142457756 -0.2685438096 0 2.8811231345 0.7098649785 -0.0925198879 0 2.5652880893 2.6292704532 -1.6215086153 0 2.0386172141 -0.3911544319 -0.2057289409 0 4.2361683094 0.5407788676 0.1912436998 0 2.535617949 -1.673484154 0.0088493347 0 4.7489642491 -0.7427080079 0.3629133424 0 3.8945606241 -1.827604968 0.2767625051 0 0.4347066268 -2.7200049632 0.3796757267 0 0.1206313768 -2.153086072 1.6135695368 0 -0.5448694452 -3.2760966914 -0.4335992235 0 -1.2091187337 -2.137744756 2.028030743 0 -1.8712340615 -3.2613431981 -0.0022826362 0 -2.2070320953 -2.6905813796 1.2243576248 0 -1.3693980648 1.7302269769 -0.931064199 0 -1.4151199321 1.6848944299 2.1732389199 0 -3.9480019099 3.954915987 0.8237684888 0 -3.5135605581 2.8125833387 2.1064321436 0 -2.8305493747 4.438821922 2.1085728304 0 -0.9308199626 5.0648017933 0.5028519588 0 -0.5320198399 3.9740891484 -0.8351193546 0 -2.1040396965 4.7798536827 -0.7907158661 0 -3.6865381923 0.9021951807 0.9826196287 0 2.7874553978 2.7953142224 0.4453833736 0 0.9871696313 -0.2664121037 -0.4275965725 0 4.8899144389 1.3999098084 0.2862764863 0 5.795244605 -0.9103139862 0.587735194 0 0.901183368 -1.7259009836 2.2317563566 0 -0.2645624179 -3.7034053628 -1.3890993786 0 -1.4626375687 -1.694006463 2.9844617632 0 -2.6421216395 -3.6845262754 -0.6357981253 0 -3.2402949566 -2.6692643633 1.549020953