Gaussian 16 GINC-FUENTE APULGAR Optimization Cyfluthrin_beta CONF35 gas 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 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:-4.7166,3.0332,-1.1869;-5.5342,3.8615,1.4513;5.0816,-3.5449,.2392;1.2537,1.3787,.7841;.1396,1.4428,-1.1635;2.4853,-3.4804,-.1807;3.8489,3.4019,1.1806;-2.0277,.1115,.7221;-2.423,1.4975,.3021;-1.0557,1.2654,.9018;-1.8065,-.9174,-.3593;-2.5941,-.4802,1.9902;-3.4129,2.2874,1.0464;.1324,1.3854,.0346;-4.4164,2.9653,.5025;2.5031,1.4339,.1121;3.2219,.103,.2003;3.2585,2.5302,.7219;2.492,-1.0599,-.0324;4.5829,.0242,.4449;3.1168,-2.2957,-.0215;5.2162,-1.2121,.4565;4.4873,-2.3541,.2239;1.2997,-3.5664,-.8561;.2958,-4.3255,-.2739;1.1154,-2.9843,-2.1034;-.9001,-4.5094,-.9514;-.0907,-3.164,-2.7622;-1.1015,-3.9247,-2.1924;-2.4151,1.6592,-.7697;-.8966,1.5776,1.928;-2.7443,-1.4338,-.5687;-1.4549,-.4889,-1.2947;-1.087,-1.6748,-.041;-2.6857,.2424,2.8001;-3.5853,-.8969,1.8055;-1.9538,-1.2879,2.3472;-3.3328,2.3285,2.1256;2.3459,1.6896,-.9417;1.4288,-1.0178,-.2281;5.1669,.9148,.634;6.2778,-1.2878,.6484;.4632,-4.7787,.6943;1.905,-2.4036,-2.5629;-1.6796,-5.1088,-.5003;-.2354,-2.71,-3.7334;-2.0375,-4.0643,-2.7158; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499777/Gau-779891.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499777/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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_beta CONF35 gas 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 1.7173 1.7184 1.3309 1.3488 1.4197 1.1995 1.3519 1.3671 1.1484 1.5012 1.5193 1.509 1.5097 1.5109 1.4689 1.0839 1.4758 1.0844 1.0909 1.0873 1.0921 1.0893 1.091 1.0908 1.3275 1.083 1.5152 1.4644 1.0957 1.3926 1.385 1.3848 1.0818 1.389 1.0817 1.3934 1.3747 1.0815 1.3868 1.3888 1.3867 1.082 1.386 1.0824 1.3865 1.0818 1.3875 1.0818 1.0814 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 117.9331 121.227 117.8819 119.8757 120.588 115.9975 112.9332 122.1507 114.361 119.4242 114.1295 115.1939 120.4826 115.1158 118.8666 117.6574 114.4899 109.5336 113.2752 111.1378 107.4221 107.1018 108.1198 113.3317 110.385 110.1744 107.6309 107.2956 107.8161 125.1998 118.3926 116.4074 123.3832 110.0241 126.5594 114.1298 123.7366 122.1335 110.8412 106.6135 109.7545 112.8712 109.2096 107.4507 118.3662 121.7677 119.8028 120.4871 120.8552 118.6574 120.0097 120.9633 119.0263 124.7671 116.3227 118.8557 119.752 120.7554 119.4925 118.6043 120.3014 121.0924 117.056 122.1672 120.6927 119.4586 119.5309 121.0027 119.2098 120.6174 120.1707 120.4417 119.4135 120.1436 120.6573 119.2514 120.0896 119.5328 120.298 120.1684 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 -1 -2 179.8893 estimate D2E/DX2|estimate D2E/DX2 178.7713 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 -0.4219 177.6044 -108.6812 128.1181 12.0352 25.3766 -157.3481 -134.3827 48.932 140.7706 -6.0042 -3.5529 -150.3278 -0.9864 -144.8078 141.3748 -2.4466 -90.0404 29.857 151.8145 -159.9297 -40.0322 81.9252 56.654 176.5514 -61.4911 -38.4113 82.3975 -158.6377 30.4346 151.2434 -89.7918 175.627 -63.5642 55.4006 -137.1613 8.2564 4.8534 150.2711 -133.7426 46.1139 154.4096 -25.7339 12.7793 -167.3643 -121.256 56.6922 169.2418 -12.81 22.7762 -159.2757 -0.3165 179.8099 179.8245 -0.049 44.7822 -138.1206 164.2951 -18.6077 -76.2566 100.8406 177.1356 -2.6669 -0.0203 -179.8229 -176.9981 3.3213 0.0583 -179.6223 177.1058 -0.1057 -3.0873 179.7012 0.032 -179.868 179.7188 -0.1812 2.2548 -177.2462 179.6993 0.1983 -179.6548 -0.1622 0.2465 179.7391 -176.3478 2.6482 0.3893 179.3853 176.9093 -2.5637 0.3422 -179.1308 -0.9272 179.4765 -179.908 0.4956 -0.5475 179.9396 178.9279 -0.5849 0.7259 -179.5943 -179.6807 -0.0009 0.0186 -179.6617 179.5273 -0.1529 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2965.5189444557 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= 1.21D-06 NBF= 762 NBsUse= 759 1.00D-06 EigRej= 7.50D-07 NBFU= 759 Berny optimization. local minimum Step number 111 out of a maximum of 250 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00044 0.00063 0.00248 0.00368 0.00410 0.00509 0.00992 0.01328 0.01731 0.01924 0.02042 0.02110 0.02161 0.02223 0.02238 0.02252 0.02262 0.02268 0.02270 0.02283 0.02290 0.02308 0.02323 0.02329 0.02399 0.02431 0.02479 0.02499 0.02638 0.02935 0.02968 0.03054 0.03929 0.04350 0.04433 0.04921 0.05490 0.05615 0.05725 0.05857 0.06065 0.06496 0.08005 0.08305 0.08911 0.09096 0.10356 0.12444 0.12768 0.14796 0.15349 0.15691 0.15834 0.15868 0.15944 0.15985 0.15997 0.16002 0.16023 0.16025 0.16036 0.16055 0.16165 0.16387 0.16848 0.18480 0.18780 0.19816 0.20934 0.21495 0.22003 0.22026 0.22372 0.22767 0.23231 0.23458 0.24116 0.24338 0.24737 0.25130 0.25365 0.25593 0.26331 0.26980 0.27133 0.29069 0.30374 0.31309 0.31614 0.31829 0.32309 0.33526 0.33863 0.34344 0.34592 0.34700 0.34725 0.34762 0.34892 0.35182 0.35444 0.35475 0.35558 0.35647 0.35706 0.35778 0.35786 0.35817 0.35826 0.35869 0.35961 0.36042 0.36337 0.37054 0.39124 0.40618 0.42428 0.43425 0.43931 0.44733 0.45206 0.47383 0.47443 0.48225 0.48312 0.49074 0.49499 0.49740 0.51487 0.57784 0.59556 0.63129 0.79298 0.85593 1.21061 -2.83598575e-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 3.29748 3.30146 2.54460 2.57445 2.75466 2.28438 2.58083 2.62838 2.17648 2.85945 2.89570 2.86675 2.86839 2.89107 2.78222 2.04747 2.79434 2.04626 2.06752 2.05757 2.06891 2.06175 2.06768 2.06668 2.51908 2.04781 2.86349 2.76970 2.06466 2.64139 2.63563 2.63216 2.04412 2.63184 2.04673 2.64383 2.61375 2.04603 2.63149 2.62603 2.63042 2.04570 2.63514 2.04648 2.63648 2.04800 2.63416 2.04822 2.04759 2.02508 2.08514 2.04939 2.09516 2.09379 2.02508 1.97851 2.14564 1.99097 2.08438 1.97192 2.01627 2.11318 2.01719 2.06231 2.05608 1.99427 1.91034 1.95922 1.92443 1.89459 1.88172 1.89167 1.97206 1.92226 1.91933 1.88423 1.87855 1.88478 2.19150 2.06436 2.02732 2.15150 1.92399 2.20760 1.99017 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0.00004 -0.00006 0.00001 0.00005 -0.00001 0.00004 -0.00002 0.00004 -0.00001 -0.00005 -0.00003 0.00000 0.00003 0.00005 0.00005 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 3.29749 3.30147 2.54461 2.57446 2.75467 2.28438 2.58082 2.62835 2.17648 2.85942 2.89573 2.86676 2.86838 2.89108 2.78222 2.04747 2.79432 2.04626 2.06752 2.05757 2.06891 2.06175 2.06768 2.06668 2.51908 2.04781 2.86350 2.76969 2.06466 2.64138 2.63563 2.63217 2.04412 2.63184 2.04672 2.64382 2.61376 2.04603 2.63148 2.62605 2.63043 2.04570 2.63513 2.04648 2.63646 2.04800 2.63417 2.04822 2.04759 2.02509 2.08518 2.04938 2.09520 2.09377 2.02507 1.97851 2.14565 1.99099 2.08437 1.97192 2.01625 2.11316 2.01718 2.06232 2.05607 1.99429 1.91035 1.95921 1.92445 1.89458 1.88173 1.89167 1.97206 1.92227 1.91932 1.88424 1.87855 1.88478 2.19150 2.06437 2.02732 2.15150 1.92398 2.20761 1.99016 2.16459 2.12844 1.93394 1.84724 1.88935 1.97855 1.91976 1.89162 2.06316 2.11859 2.10023 2.09943 2.09680 2.08663 2.08880 2.10361 2.09073 2.17298 2.04175 2.06770 2.08608 2.12395 2.07315 2.07355 2.08558 2.12406 2.11087 2.05361 2.11716 2.07844 2.08988 2.11484 2.07871 2.07960 2.12486 2.10102 2.08536 2.09680 2.10037 2.08594 2.09687 2.09061 2.09578 2.09679 3.15938 3.13213 -0.04331 3.08414 -1.52787 2.60364 0.57867 -0.40434 2.77987 -1.01691 2.18380 2.47124 -0.11888 -0.05423 -2.64435 0.00074 -2.53208 2.48378 -0.04903 -1.53075 0.57420 2.68522 -2.74926 -0.64430 1.46671 1.03459 3.13955 -1.03262 -0.66311 1.44558 -2.76245 0.54544 2.65413 -1.55390 3.07135 -1.10314 0.97202 -2.36128 0.15243 0.09871 2.61242 -2.44238 0.69831 2.58401 -0.55849 0.14050 -3.00200 -2.24731 0.87958 2.82800 -0.32830 0.29286 -2.86343 -0.00032 3.14123 -3.14102 0.00053 1.61037 -1.47873 -2.59886 0.59523 -0.47803 2.71606 -3.08051 0.03351 0.00916 3.12318 3.08875 -0.06343 0.00075 3.13176 -3.10981 -0.01143 0.05918 -3.12561 -0.00807 3.13477 -3.13916 0.00368 -0.03320 3.10570 -3.13484 0.00406 -3.13860 0.00570 0.00178 -3.13711 -3.09048 0.05840 -0.01017 3.13871 3.08518 -0.05240 0.00293 -3.13464 0.00907 -3.13784 -3.13991 -0.00364 0.00547 -3.14066 -3.14025 -0.00319 -0.00088 3.13989 -3.13711 0.00366 -0.00649 3.13592 3.13967 -0.00110 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001166 0.000281 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.516295e-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 1.7449 1.7471 1.3465 1.3623 1.4577 1.2088 1.3657 1.3909 1.1517 1.5132 1.5323 1.517 1.5179 1.5299 1.4723 1.0835 1.4787 1.0828 1.0941 1.0888 1.0948 1.091 1.0942 1.0936 1.333 1.0837 1.5153 1.4657 1.0926 1.3978 1.3947 1.3929 1.0817 1.3927 1.0831 1.3991 1.3831 1.0827 1.3925 1.3896 1.392 1.0825 1.3945 1.0829 1.3952 1.0838 1.3939 1.0839 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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117.6632 121.3051 119.0855 119.7412 121.1719 119.101 119.1528 121.7458 120.3794 119.4826 120.1373 120.3421 119.5153 120.142 119.7837 120.0786 120.1377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 -1 181.0196 -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 -2.4789 176.7106 -87.5449 149.1727 33.1507 -23.1683 159.2723 -58.2756 125.1097 141.5903 -6.8112 -3.107 -151.5084 0.0435 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0561145585 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.1972711 0.0763502 0.0632713 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= 765 765 765 765 765 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= 1.03D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.58D-07 NBFU= 761 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= 766 762 766 766 766 MxSgAt= 47 MxSgA2= 47. 1 -5.00247263e-02 -1.55239394e+00 -3.92749320e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 -0.002698639 0.000459100 -0.014609764 -0.009377537 0.007628763 0.008758110 0.006569655 -0.010861595 0.000253764 -0.000799859 -0.001198840 0.012504448 -0.000501231 -0.000396196 -0.014556208 0.005111744 -0.009066649 0.004713883 0.004383064 0.005648562 0.003222894 -0.001603159 -0.007020983 0.000227787 -0.006155530 0.004975769 -0.004470156 0.006828779 0.003748168 0.004611771 0.001087185 -0.002499993 -0.003264467 -0.001043619 -0.001245084 0.004146919 0.003776893 -0.001339437 0.003573444 -0.009643644 -0.000193547 0.004210382 0.004854542 -0.003111692 0.002413674 0.010857040 0.002967001 -0.003955087 -0.001160769 -0.000352116 -0.001042520 -0.002004941 -0.001881694 -0.002804340 -0.006012605 0.001930139 -0.000793808 0.004157036 0.003920102 0.001193164 0.002407742 0.004170082 -0.000080155 0.005762233 0.000820227 0.000991076 -0.002169826 0.006127071 0.000457426 -0.007270824 0.000187629 -0.002826320 0.000140534 -0.003050239 0.004331843 0.003639163 0.002393728 -0.003594606 -0.003952421 -0.002641509 0.002189029 -0.000800626 0.002183926 -0.004668665 -0.004380387 -0.000869625 -0.002664813 0.001165237 -0.000187672 0.000362269 0.001020923 -0.000072005 -0.000992776 -0.001735613 -0.000904516 -0.000022256 0.001335343 0.001767386 -0.000555954 0.000866244 -0.000936176 0.000562986 -0.000020566 0.001225489 0.000662591 -0.001936315 -0.000859790 -0.000760401 0.001341044 -0.001637426 0.000262512 0.000028573 -0.000174142 0.000462051 -0.002585066 -0.000282930 0.000346528 0.000298310 0.000519378 0.000336831 -0.000099745 0.000958983 0.000142147 0.000819791 -0.001276853 0.000172194 0.001293524 0.000320357 0.000779771 0.000982614 0.000315494 0.001123511 -0.001183042 -0.000799099 0.000705857 -0.000230700 0.000707479 -0.001380890 -0.001360552 -0.000115024 -0.000675672 0.014609764 0.003939057 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2150.20758976686 -2150.20759189204 -0.000002125180 -2150.20759189302 -0.000000000973 -2150.20759191233 -0.000000019315 -2150.20759191321 -0.000000000881 -2150.20759191369 -0.000000000477 -2150.20759191386 -0.000000000174 -2150.20759191353 0.000000000337 -2150.20759191360 -0.000000000075 -2150.20759191 9 2.143076280256e+03 -1.093102086315e+04 3.699812406260e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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) PT627207.600S Tue Oct 8 10:31:50 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 0.390629 0.560849 -0.155758 0.253345 -0.175508 0.008192 -0.228967 0.574814 0.514524 -0.074674 -1.169474 -0.380129 -0.593202 -0.721489 -0.702005 0.611685 0.698551 -0.477242 0.574530 -0.408314 -0.651846 -0.096517 -0.531624 -0.426666 -0.036258 0.012372 0.000036 -0.019719 -0.163037 0.177879 0.174470 0.153770 0.166233 0.166627 0.134043 0.155351 0.156410 0.147278 0.248206 0.180197 0.153795 0.143568 0.131371 0.140128 0.128737 0.131410 0.123429 -0.00000 -101.57995 -101.57796 -24.70652 -19.20119 -19.18686 -19.14034 -14.33548 -10.33301 -10.30232 -10.30037 -10.28175 -10.26900 -10.25438 -10.23059 -10.23012 -10.21988 -10.21960 -10.21918 -10.21554 -10.20592 -10.20564 -10.20464 -10.19571 -10.19486 -10.19457 -10.19267 -10.19015 -10.18977 -10.18381 -9.49434 -9.49225 -7.25923 -7.25725 -7.24900 -7.24869 -7.24682 -7.24661 -1.24723 -1.14003 -1.10754 -1.05526 -0.93478 -0.93390 -0.91351 -0.89876 -0.87676 -0.85081 -0.83063 -0.79255 -0.78910 -0.77269 -0.77124 -0.75850 -0.74515 -0.71998 -0.68648 -0.67249 -0.64543 -0.63391 -0.62247 -0.61341 -0.58867 -0.58010 -0.57648 -0.56559 -0.55077 -0.53696 -0.53187 -0.52048 -0.51111 -0.50864 -0.50065 -0.50030 -0.48678 -0.48436 -0.47551 -0.46788 -0.46529 -0.46066 -0.45615 -0.44694 -0.44584 -0.43396 -0.42878 -0.42257 -0.41960 -0.41783 -0.41631 -0.41071 -0.40703 -0.39979 -0.39019 -0.38644 -0.38412 -0.37962 -0.37716 -0.37064 -0.36470 -0.36261 -0.35505 -0.35109 -0.34617 -0.34278 -0.33947 -0.32911 -0.31737 -0.30970 -0.28470 -0.27567 -0.27244 -0.25913 -0.24831 -0.05379 -0.04607 -0.04028 -0.03167 -0.02414 -0.02378 -0.02125 -0.01251 -0.00346 -0.00037 0.00303 0.00386 0.00919 0.01117 0.01411 0.01568 0.01841 0.02491 0.02844 0.03068 0.03650 0.03905 0.04041 0.04383 0.04750 0.05333 0.05694 0.05800 0.06178 0.06271 0.07071 0.07201 0.07359 0.07670 0.07983 0.08460 0.08559 0.08852 0.09056 0.09424 0.09709 0.09850 0.10118 0.10220 0.10398 0.10810 0.10973 0.11374 0.11486 0.11700 0.11916 0.12237 0.12456 0.12562 0.12888 0.13030 0.13084 0.13400 0.13725 0.13751 0.14070 0.14432 0.14597 0.14773 0.14951 0.15022 0.15427 0.15984 0.16083 0.16332 0.16597 0.16951 0.17295 0.17840 0.17875 0.18116 0.18201 0.18231 0.18448 0.18759 0.18917 0.19112 0.19662 0.19742 0.19996 0.20103 0.20364 0.20538 0.20900 0.21316 0.21356 0.21503 0.21720 0.21798 0.22023 0.22264 0.22341 0.22514 0.22651 0.23115 0.23281 0.23583 0.23780 0.23829 0.24084 0.24291 0.24574 0.24760 0.24825 0.25428 0.25640 0.25923 0.26107 0.26304 0.26558 0.26797 0.27068 0.27105 0.27287 0.27302 0.27839 0.28065 0.28709 0.28749 0.29024 0.29262 0.29401 0.29942 0.30124 0.30426 0.30705 0.30981 0.31386 0.31543 0.31957 0.32483 0.32636 0.32915 0.33074 0.33405 0.33674 0.33938 0.34487 0.34636 0.34999 0.35647 0.35852 0.36063 0.36626 0.37075 0.37185 0.37861 0.38392 0.38492 0.39086 0.39391 0.39666 0.39957 0.40369 0.40715 0.41706 0.42486 0.42706 0.43206 0.43603 0.44747 0.44947 0.45277 0.45872 0.46527 0.46879 0.47381 0.47860 0.48415 0.49034 0.49525 0.50465 0.50838 0.51679 0.52083 0.52662 0.53034 0.53172 0.53609 0.54450 0.54676 0.55338 0.55590 0.55755 0.56099 0.56444 0.57220 0.57618 0.57796 0.58254 0.58807 0.58947 0.59432 0.59683 0.60878 0.61266 0.61861 0.62477 0.62755 0.63132 0.63778 0.63979 0.64163 0.64852 0.65430 0.66003 0.66334 0.66719 0.67181 0.67360 0.67890 0.68135 0.68389 0.68932 0.69336 0.69500 0.69770 0.70053 0.70378 0.70908 0.71172 0.72072 0.72204 0.72367 0.73126 0.73311 0.73655 0.74239 0.74597 0.75153 0.75163 0.76226 0.76507 0.76790 0.77004 0.77584 0.78016 0.78680 0.78863 0.79401 0.79707 0.80266 0.80337 0.80874 0.82245 0.82648 0.83247 0.83435 0.83615 0.84247 0.84833 0.85015 0.85557 0.86091 0.87020 0.87861 0.88044 0.88295 0.89002 0.89708 0.90228 0.91420 0.91904 0.92728 0.92804 0.93164 0.93625 0.94071 0.94557 0.94714 0.95240 0.95432 0.95951 0.96591 0.97394 0.98491 0.98789 0.99235 0.99391 1.00273 1.01496 1.01711 1.02396 1.02703 1.03573 1.03739 1.04385 1.04988 1.05650 1.06079 1.06743 1.07563 1.08434 1.08962 1.09827 1.10368 1.10766 1.11802 1.12371 1.12788 1.14755 1.15166 1.15910 1.18581 1.18835 1.19862 1.20587 1.21234 1.22201 1.24108 1.24532 1.25908 1.26967 1.27252 1.28984 1.29846 1.31195 1.32158 1.33215 1.34471 1.35041 1.36171 1.37272 1.37869 1.39306 1.41152 1.41623 1.43318 1.43681 1.43898 1.44791 1.45130 1.46243 1.46377 1.46669 1.47656 1.48682 1.49232 1.49584 1.50213 1.50742 1.51292 1.51768 1.52140 1.53761 1.53970 1.55013 1.55925 1.56027 1.56443 1.56785 1.56986 1.57758 1.58045 1.59209 1.59877 1.60639 1.61653 1.62016 1.62589 1.63383 1.63902 1.64436 1.65134 1.65406 1.65660 1.67156 1.67889 1.68228 1.68415 1.69843 1.70319 1.70719 1.71711 1.72740 1.73020 1.73819 1.74053 1.74557 1.74920 1.76264 1.76638 1.78356 1.78521 1.79443 1.80566 1.81219 1.82093 1.82927 1.84106 1.84918 1.85889 1.86303 1.87891 1.88546 1.88654 1.90146 1.90619 1.91331 1.91427 1.92632 1.93689 1.94356 1.95414 1.96082 1.96242 1.96945 1.97344 1.97975 1.98712 1.99780 2.00208 2.00860 2.01500 2.01800 2.03049 2.03880 2.04866 2.06256 2.06736 2.07581 2.08073 2.08490 2.08823 2.10109 2.10869 2.11735 2.12373 2.13927 2.14141 2.16339 2.17342 2.17890 2.18982 2.20407 2.21355 2.22362 2.23932 2.24321 2.26010 2.27090 2.28333 2.29475 2.30834 2.31686 2.32180 2.33008 2.33325 2.33939 2.36442 2.38243 2.39470 2.39803 2.41816 2.42519 2.42750 2.45026 2.46272 2.47324 2.47965 2.49421 2.50758 2.51194 2.52756 2.54270 2.54734 2.55046 2.56142 2.58531 2.59464 2.60998 2.61423 2.61655 2.63301 2.64123 2.64666 2.65344 2.66800 2.67680 2.68360 2.69722 2.70512 2.71256 2.71688 2.72091 2.72882 2.73553 2.74174 2.74331 2.75225 2.75662 2.76120 2.77390 2.78398 2.78482 2.79602 2.80533 2.80881 2.81295 2.83057 2.83670 2.84095 2.85733 2.86251 2.86857 2.87365 2.87923 2.88328 2.90661 2.91603 2.92614 2.92831 2.93952 2.94837 2.95472 2.95845 2.97037 2.98589 3.00570 3.00924 3.03745 3.04275 3.05972 3.07567 3.08096 3.08342 3.09806 3.10641 3.11467 3.12825 3.14228 3.14986 3.15970 3.16222 3.17429 3.18188 3.18834 3.20209 3.21975 3.26339 3.28155 3.29603 3.31326 3.33636 3.35453 3.36002 3.37339 3.38657 3.40532 3.43914 3.44303 3.51825 3.52436 3.54315 3.55548 3.61034 3.62415 3.63050 3.64171 3.67611 3.69060 3.71346 3.75950 3.76656 3.77802 3.78339 3.80805 3.82321 3.83357 3.87655 3.88691 3.94346 3.97765 3.97830 3.98541 4.01986 4.02217 4.04537 4.07712 4.10834 4.12532 4.14359 4.15125 4.16623 4.17592 4.21633 4.25266 4.29116 4.32042 4.51816 4.53797 4.60794 4.83079 4.84222 4.87339 5.09704 5.13509 5.14853 5.29152 5.38121 5.44145 5.64235 5.87813 5.90490 6.33572 6.46428 6.75928 9.74447 9.78115 23.48516 23.55265 23.60424 23.75393 23.77639 23.85609 23.86395 23.90648 23.92949 23.93454 23.94594 23.97635 23.97992 23.98713 24.02931 24.06436 24.07343 24.08668 24.15830 24.16231 24.18430 24.34107 25.79116 25.85488 25.91172 26.04778 26.43237 26.52438 35.87051 49.90927 49.97920 50.01256 66.80050 215.73437 215.77410 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 0.396716 0.564251 -0.150681 0.213087 -0.194410 0.054807 -0.234078 0.217464 0.380055 0.005572 -0.633896 -0.413050 -0.689555 -0.691135 -0.685930 -0.104781 1.415143 -0.328961 0.907144 -0.430886 -1.383880 0.009945 -0.439913 -0.799231 0.724264 0.033870 -0.153416 -0.131618 -0.227550 0.188513 0.169109 0.155783 0.157210 0.146024 0.129889 0.158626 0.162331 0.146712 0.219779 0.177356 0.151432 0.144961 0.130595 0.133169 0.134993 0.134433 0.129742 -0.00000 3.33871768e-01 -9.29658320e-01 -1.04126093e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8486 -2.3630 -2.6466 3.6481 -201.5516 -192.5066 -182.8571 4.4127 -11.2683 -16.9337 -9.2464 -0.2015 9.4480 4.4127 -11.2683 -16.9337 6.2379 -146.9646 -19.4804 8.7549 38.6188 14.4628 13.4913 -31.0998 -51.3749 38.1007 -15321.5959 -5884.9725 -1799.3604 45.5315 -205.3951 60.2163 -551.1056 73.4385 -107.1562 -3208.0172 -2710.1492 -1315.1541 -184.7834 65.5668 47.1277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR Optimization Cyfluthrin_beta CONF35 gas 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_beta CONF35 gas 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 1.7449 1.7471 1.3465 1.3623 1.4577 1.2088 1.3657 1.3909 1.1517 1.5132 1.5323 1.517 1.5179 1.5299 1.4723 1.0835 1.4787 1.0828 1.0941 1.0888 1.0948 1.091 1.0942 1.0936 1.333 1.0837 1.5153 1.4657 1.0926 1.3978 1.3947 1.3929 1.0817 1.3927 1.0831 1.3991 1.3831 1.0827 1.3925 1.3896 1.392 1.0825 1.3945 1.0829 1.3952 1.0838 1.3939 1.0839 1.0835 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 116.0285 119.47 117.4214 120.0436 119.9651 116.0285 113.3605 122.9359 114.0741 119.4262 112.9827 115.5237 121.0761 115.5764 118.1615 117.8044 114.2633 109.4545 112.255 110.2617 108.5522 107.8148 108.3848 112.9909 110.1374 109.9696 107.9586 107.633 107.9898 125.5637 118.2791 116.1572 123.2717 110.2367 126.486 114.0282 124.0212 121.9506 110.807 105.8395 108.2512 113.3623 109.9945 108.3815 118.2104 121.3863 120.3344 120.2883 120.1377 119.5554 119.6799 120.5278 119.7895 124.5021 116.9838 118.4707 119.5232 121.6934 118.7834 118.8053 119.4949 121.6996 120.9427 117.6632 121.3051 119.0855 119.7412 121.1719 119.101 119.1528 121.7458 120.3794 119.4826 120.1373 120.3421 119.5153 120.142 119.7837 120.0786 120.1377 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 -1 -2 181.0196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.4586 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 -2.4789 176.7106 -87.5449 149.1727 33.1507 -23.1683 159.2723 -58.2756 125.1097 141.5903 -6.8112 -3.107 -151.5084 0.0435 -145.0768 142.3139 -2.8065 -87.7054 32.901 153.8531 -157.5209 -36.9145 84.0377 59.2753 179.8817 -59.1661 -37.9997 82.819 -158.2835 31.2442 152.0629 -89.0395 175.971 -63.2103 55.6873 -135.2911 8.7312 5.6588 149.6812 -139.9047 40.0414 148.0867 -31.9672 8.0814 -171.9726 -128.7673 50.3899 162.0253 -18.8175 16.775 -164.0678 -0.0168 179.9767 -179.9639 0.0297 92.2645 -84.7247 -148.9058 34.105 -27.3915 155.6193 -176.4976 1.9218 0.5245 178.9439 176.9693 -3.6374 0.0434 179.4367 -178.1805 -0.6546 3.3909 -179.0832 -0.463 179.6092 -179.8608 0.2114 -1.9017 177.9449 -179.6138 0.2328 -179.8275 0.3269 0.1024 -179.7432 -177.0719 3.3448 -0.5813 179.8353 176.7687 -3.0012 0.167 -179.6029 0.519 -179.7862 -179.9038 -0.2091 0.3134 -179.9465 -179.9229 -0.1828 -0.0502 179.903 -179.7429 0.2102 -0.3715 179.6754 179.89 -0.0631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00063 0.00187 0.00252 0.00301 0.00421 0.00946 0.01188 0.01612 0.01629 0.01712 0.01731 0.01788 0.01836 0.01885 0.01967 0.02012 0.02074 0.02149 0.02240 0.02257 0.02383 0.02402 0.02495 0.02600 0.02683 0.02782 0.02829 0.02888 0.02939 0.02994 0.03061 0.03183 0.03438 0.04426 0.04559 0.04627 0.04762 0.04963 0.05277 0.05474 0.05916 0.06414 0.06527 0.07426 0.07609 0.09259 0.09753 0.10754 0.10779 0.11001 0.11147 0.11423 0.11873 0.11968 0.12153 0.12219 0.12407 0.12497 0.12656 0.12833 0.13008 0.13819 0.14329 0.15086 0.15741 0.16307 0.16905 0.17291 0.17701 0.18289 0.18374 0.18618 0.18748 0.18982 0.19099 0.19455 0.20277 0.20878 0.21303 0.21887 0.22007 0.22126 0.22873 0.23777 0.24440 0.25756 0.27084 0.27695 0.29142 0.29738 0.30039 0.30503 0.30745 0.31848 0.32559 0.32851 0.33068 0.33349 0.33472 0.33654 0.33743 0.34296 0.34573 0.34625 0.35495 0.35541 0.35665 0.35696 0.35786 0.35810 0.35889 0.35915 0.36004 0.36152 0.36221 0.36511 0.37826 0.38662 0.39756 0.41001 0.41175 0.43332 0.44404 0.46428 0.46565 0.46750 0.47034 0.50167 0.51173 0.52581 0.61893 0.78690 0.85163 1.25582 Angle between quadratic step and forces= 77.58 degrees. 1 2 0.00031748 0.00000006 0.00000004 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 3.29748 3.30146 2.54460 2.57445 2.75466 2.28438 2.58083 2.62838 2.17648 2.85945 2.89570 2.86675 2.86839 2.89107 2.78222 2.04747 2.79434 2.04626 2.06752 2.05757 2.06891 2.06175 2.06768 2.06668 2.51908 2.04781 2.86349 2.76970 2.06466 2.64139 2.63563 2.63216 2.04412 2.63184 2.04673 2.64383 2.61375 2.04603 2.63149 2.62603 2.63042 2.04570 2.63514 2.04648 2.63648 2.04800 2.63416 2.04822 2.04759 2.02508 2.08514 2.04939 2.09516 2.09379 2.02508 1.97851 2.14564 1.99097 2.08438 1.97192 2.01627 2.11318 2.01719 2.06231 2.05608 1.99427 1.91034 1.95922 1.92443 1.89459 1.88172 1.89167 1.97206 1.92226 1.91933 1.88423 1.87855 1.88478 2.19150 2.06436 2.02732 2.15150 1.92399 2.20760 1.99017 2.16458 2.12844 1.93395 1.84725 1.88934 1.97855 1.91977 1.89161 2.06316 2.11859 2.10023 2.09943 2.09680 2.08663 2.08881 2.10361 2.09072 2.17297 2.04175 2.06770 2.08607 2.12395 2.07316 2.07354 2.08558 2.12406 2.11085 2.05361 2.11717 2.07843 2.08988 2.11485 2.07870 2.07961 2.12486 2.10102 2.08537 2.09679 2.10037 2.08594 2.09687 2.09062 2.09577 2.09680 3.15939 3.13214 -0.04327 3.08418 -1.52795 2.60355 0.57859 -0.40436 2.77983 -1.01710 2.18358 2.47122 -0.11888 -0.05423 -2.64432 0.00076 -2.53207 2.48385 -0.04898 -1.53075 0.57423 2.68524 -2.74926 -0.64428 1.46673 1.03455 3.13953 -1.03264 -0.66322 1.44546 -2.76257 0.54531 2.65400 -1.55403 3.07127 -1.10323 0.97193 -2.36128 0.15239 0.09876 2.61243 -2.44180 0.69885 2.58460 -0.55793 0.14105 -3.00149 -2.24741 0.87947 2.82788 -0.32843 0.29278 -2.86352 -0.00029 3.14119 -3.14096 0.00052 1.61032 -1.47872 -2.59890 0.59525 -0.47807 2.71607 -3.08046 0.03354 0.00915 3.12316 3.08870 -0.06348 0.00076 3.13176 -3.10984 -0.01143 0.05918 -3.12559 -0.00808 3.13477 -3.13916 0.00369 -0.03319 3.10572 -3.13485 0.00406 -3.13858 0.00570 0.00179 -3.13711 -3.09049 0.05838 -0.01015 3.13872 3.08520 -0.05238 0.00292 -3.13466 0.00906 -3.13786 -3.13991 -0.00365 0.00547 -3.14066 -3.14025 -0.00319 -0.00088 3.13990 -3.13711 0.00367 -0.00648 3.13593 3.13967 -0.00110 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 0.00000 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 0.00001 0.00000 -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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -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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0.00001 -0.00001 -0.00003 0.00000 -0.00002 -0.00002 0.00004 0.00004 0.00003 0.00014 0.00016 -0.00007 -0.00004 0.00003 0.00002 -0.00004 -0.00005 -0.00006 -0.00001 -0.00013 -0.00008 0.00010 0.00006 0.00007 0.00012 0.00008 0.00009 0.00019 0.00015 0.00016 0.00036 0.00037 0.00037 0.00037 0.00037 0.00037 0.00030 0.00031 0.00031 -0.00002 0.00011 -0.00013 0.00000 -0.00054 -0.00051 -0.00059 -0.00055 -0.00051 -0.00047 0.00028 0.00028 0.00032 0.00032 0.00020 0.00020 0.00000 0.00004 -0.00003 0.00000 -0.00003 -0.00011 -0.00006 -0.00013 -0.00001 -0.00008 -0.00007 -0.00004 0.00000 0.00003 0.00007 0.00008 -0.00001 0.00001 0.00003 0.00000 -0.00000 -0.00003 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00001 0.00002 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 3.29748 3.30147 2.54461 2.57444 2.75472 2.28439 2.58082 2.62834 2.17648 2.85939 2.89576 2.86675 2.86838 2.89107 2.78224 2.04747 2.79432 2.04626 2.06752 2.05757 2.06891 2.06175 2.06768 2.06668 2.51908 2.04781 2.86348 2.76968 2.06466 2.64137 2.63564 2.63219 2.04412 2.63183 2.04672 2.64381 2.61376 2.04603 2.63149 2.62604 2.63042 2.04571 2.63514 2.04648 2.63647 2.04800 2.63417 2.04822 2.04759 2.02509 2.08516 2.04937 2.09522 2.09377 2.02505 1.97852 2.14566 1.99101 2.08436 1.97193 2.01622 2.11313 2.01716 2.06234 2.05608 1.99431 1.91034 1.95921 1.92446 1.89456 1.88173 1.89167 1.97206 1.92227 1.91933 1.88423 1.87855 1.88478 2.19149 2.06437 2.02732 2.15151 1.92398 2.20760 1.99015 2.16460 2.12843 1.93394 1.84723 1.88933 1.97857 1.91977 1.89164 2.06316 2.11859 2.10024 2.09943 2.09681 2.08662 2.08880 2.10360 2.09074 2.17298 2.04175 2.06770 2.08608 2.12396 2.07314 2.07355 2.08557 2.12406 2.11084 2.05364 2.11715 2.07846 2.08986 2.11484 2.07872 2.07962 2.12484 2.10101 2.08536 2.09680 2.10037 2.08593 2.09687 2.09062 2.09578 2.09679 3.15936 3.13215 -0.04328 3.08416 -1.52790 2.60359 0.57862 -0.40423 2.77999 -1.01717 2.18353 2.47125 -0.11886 -0.05427 -2.64437 0.00070 -2.53208 2.48372 -0.04906 -1.53065 0.57429 2.68531 -2.74914 -0.64420 1.46682 1.03474 3.13968 -1.03249 -0.66286 1.44583 -2.76220 0.54568 2.65437 -1.55366 3.07158 -1.10292 0.97223 -2.36130 0.15250 0.09864 2.61243 -2.44234 0.69835 2.58401 -0.55848 0.14054 -3.00196 -2.24714 0.87975 2.82819 -0.32811 0.29298 -2.86332 -0.00029 3.14123 -3.14100 0.00052 1.61028 -1.47883 -2.59895 0.59512 -0.47809 2.71598 -3.08053 0.03350 0.00916 3.12319 3.08876 -0.06340 0.00075 3.13177 -3.10981 -0.01142 0.05918 -3.12562 -0.00807 3.13478 -3.13917 0.00368 -0.03320 3.10570 -3.13484 0.00407 -3.13860 0.00570 0.00178 -3.13711 -3.09048 0.05838 -0.01017 3.13870 3.08518 -0.05238 0.00293 -3.13464 0.00907 -3.13784 -3.13990 -0.00363 0.00547 -3.14066 -3.14026 -0.00320 -0.00087 3.13989 -3.13711 0.00365 -0.00650 3.13593 3.13966 -0.00109 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.001309 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.118452e-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 1.7449 1.7471 1.3465 1.3623 1.4577 1.2088 1.3657 1.3909 1.1517 1.5132 1.5323 1.517 1.5179 1.5299 1.4723 1.0835 1.4787 1.0828 1.0941 1.0888 1.0948 1.091 1.0942 1.0936 1.333 1.0837 1.5153 1.4657 1.0926 1.3978 1.3947 1.3929 1.0817 1.3927 1.0831 1.3991 1.3831 1.0827 1.3925 1.3896 1.392 1.0825 1.3945 1.0829 1.3952 1.0838 1.3939 1.0839 1.0835 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 47 116.0285 119.47 117.4214 120.0436 119.9651 116.0285 113.3605 122.9359 114.0741 119.4262 112.9827 115.5237 121.0761 115.5764 118.1615 117.8044 114.2633 109.4545 112.255 110.2617 108.5522 107.8148 108.3848 112.9909 110.1374 109.9696 107.9586 107.633 107.9898 125.5637 118.2791 116.1572 123.2717 110.2367 126.486 114.0282 124.0212 121.9506 110.807 105.8395 108.2512 113.3623 109.9945 108.3815 118.2104 121.3863 120.3344 120.2883 120.1377 119.5554 119.6799 120.5278 119.7895 124.5021 116.9838 118.4707 119.5232 121.6934 118.7834 118.8053 119.4949 121.6996 120.9427 117.6632 121.3051 119.0855 119.7412 121.1719 119.101 119.1528 121.7458 120.3794 119.4826 120.1373 120.3421 119.5153 120.142 119.7837 120.0786 120.1377 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 -1 181.0196 -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 -2.4789 176.7106 -87.5449 149.1727 33.1507 -23.1683 159.2723 -58.2756 125.1097 141.5903 -6.8112 -3.107 -151.5084 0.0435 -145.0768 142.3139 -2.8065 -87.7054 32.901 153.8531 -157.5209 -36.9145 84.0377 59.2753 179.8817 -59.1661 -37.9997 82.819 -158.2835 31.2442 152.0629 -89.0395 175.971 -63.2103 55.6873 -135.2911 8.7312 5.6588 149.6812 -139.9047 40.0414 148.0867 -31.9672 8.0814 -171.9726 -128.7673 50.3899 162.0253 -18.8175 16.775 -164.0678 -0.0168 179.9767 -179.9639 0.0297 92.2645 -84.7247 -148.9058 34.105 -27.3915 155.6193 -176.4976 1.9218 0.5245 178.9439 176.9693 -3.6374 0.0434 179.4367 -178.1805 -0.6546 3.3909 -179.0832 -0.463 179.6092 -179.8608 0.2114 -1.9017 177.9449 -179.6138 0.2328 -179.8275 0.3269 0.1024 -179.7432 -177.0719 3.3448 -0.5813 179.8353 176.7687 -3.0012 0.167 -179.6029 0.519 -179.7862 -179.9038 -0.2091 0.3134 -179.9465 -179.9229 -0.1828 -0.0502 179.903 -179.7429 0.2102 -0.3715 179.6754 179.89 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2937.9789432397 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 -0.0543585230 0.000000 2.929113 0.000000 11.300252 12.676570 0.000000 6.401688 7.198322 6.250289 0.000000 5.073290 6.731731 6.551333 2.263674 0.000000 9.537651 11.390404 2.668101 5.580352 4.970712 0.000000 9.078742 9.616773 7.142103 3.334815 5.081132 7.084841 0.000000 4.511587 5.256188 7.591958 3.601347 3.157769 6.576268 6.897816 0.000000 3.175379 4.108376 8.601220 3.724567 2.967481 7.315947 6.843782 1.513154 0.000000 4.586866 5.236795 7.512056 2.331552 2.402844 6.549522 5.520282 1.532339 1.529886 0.000000 5.102965 6.411893 6.774511 4.105054 3.118222 5.518580 7.409699 1.517021 2.589455 2.640369 0.000000 5.345612 5.370488 8.183273 4.540970 4.595983 7.558338 7.660481 1.517886 2.625536 2.587150 2.536023 0.000000 2.724836 2.700750 9.979613 4.744589 4.289773 8.781575 7.582326 2.622932 1.472288 2.592573 3.875764 3.075354 0.000000 5.215095 6.342964 6.630680 1.362338 1.208842 5.499954 4.569739 2.621792 2.581177 1.478700 3.053691 3.869095 3.798571 0.000000 1.744950 1.747059 11.090061 5.822024 5.080187 9.688052 8.510241 3.784486 2.495510 3.794730 4.824802 4.263180 1.333039 4.808347 0.000000 7.380041 8.451992 5.625017 1.457702 2.682389 4.941635 2.617278 4.847749 4.955452 3.686046 5.034364 5.878359 6.051938 2.392435 7.029304 0.000000 8.290180 9.490179 4.111460 2.447503 3.299963 3.699208 3.500654 5.201500 5.676257 4.395624 5.026675 6.142000 6.928883 3.175552 7.983307 1.515294 0.000000 8.265228 9.019418 6.393193 2.332241 3.989009 6.102259 1.151742 5.933520 5.937071 4.612552 6.336097 6.801422 6.818477 3.532836 7.776078 1.465661 2.491115 0.000000 8.187170 9.752217 3.624237 3.280752 3.165137 2.441380 4.756280 5.252770 5.770085 4.739661 4.692330 6.335008 7.157482 3.481191 8.125623 2.500455 1.397763 3.710553 0.000000 9.410244 10.349383 3.626159 3.254343 4.557839 4.167455 3.628778 5.921775 6.592880 5.189032 5.804783 6.589621 7.773987 4.206604 8.926195 2.538244 1.394713 2.922946 2.422419 0.000000 9.220642 10.819598 2.363472 4.486061 4.356171 1.365715 5.829807 6.002290 6.746151 5.756872 5.202648 6.936403 8.171004 4.660321 9.172678 3.790611 2.420273 4.870453 1.392882 2.804679 0.000000 10.328635 11.367285 2.358009 4.466008 5.455443 3.642318 4.943088 6.602774 7.468291 6.136748 6.232536 7.177366 8.722386 5.227024 9.895348 3.810567 2.410079 4.292414 2.790257 1.392712 2.429829 0.000000 10.230926 11.568937 1.346547 4.950539 5.358542 2.357214 5.881083 6.625558 7.522172 6.368088 5.951397 7.325250 8.886824 5.398880 9.993154 4.278683 2.764916 5.078601 2.399046 2.398165 1.399056 1.383138 0.000000 8.665186 10.753959 4.008470 5.686377 4.524578 1.390878 7.585226 6.179746 6.779112 6.282591 4.986836 7.298553 8.247116 5.282432 9.017479 5.207209 4.264168 6.521136 2.878866 5.053718 2.380913 4.789869 3.612860 0.000000 7.622558 9.672504 4.672603 5.321773 3.945956 2.421864 7.759993 5.068321 5.734343 5.417243 3.751964 6.162262 7.186625 4.662995 7.944583 5.206602 4.458341 6.632604 3.214079 5.316897 3.011367 5.202131 4.181285 1.392524 0.000000 9.130390 11.452161 4.980838 6.645677 5.263134 2.379148 8.299184 7.230868 7.636764 7.275110 6.041383 8.449198 9.075778 6.193403 9.705970 6.026102 5.218391 7.276596 3.831112 6.093693 3.456135 5.866625 4.679812 1.389637 2.425109 0.000000 7.003953 9.310524 6.044856 6.010055 4.215498 3.681541 8.618460 5.217051 5.659081 5.710302 3.853524 6.386885 7.032660 5.095059 7.586244 6.023957 5.537560 7.476401 4.332616 6.536511 4.336518 6.545421 5.559809 2.400245 1.391959 2.791402 0.000000 8.617568 11.144048 6.286162 7.209464 5.468889 3.655516 9.112127 7.330144 7.576393 7.492968 6.097945 8.607271 8.950169 6.524464 9.411025 6.748460 6.168982 8.057774 4.811489 7.184671 4.658428 7.086261 5.944835 2.400103 2.791530 1.394458 2.412796 0.000000 7.556727 10.097725 6.740289 6.926106 4.995126 4.163958 9.259242 6.421182 6.653839 6.782933 5.137847 7.670440 7.979194 6.031939 8.381427 6.748215 6.308172 8.149048 5.021630 7.378826 5.016029 7.380303 6.315589 2.774504 2.418319 2.418974 1.395163 1.393938 0.000000 2.742545 4.460174 8.592971 3.978734 2.587631 7.002974 7.038154 2.191139 1.083476 2.192920 2.681218 3.515878 2.171689 2.670815 2.720414 4.982833 5.690388 6.074289 5.579938 6.770210 6.575607 7.617876 7.519664 6.303095 5.276464 7.008483 5.014453 6.810143 5.865325 0.000000 5.144375 5.214211 7.909608 2.434678 3.278268 7.254299 5.258010 2.225591 2.249123 1.082835 3.519965 2.694455 2.782465 2.162184 4.044713 3.889812 4.696625 4.511851 5.306437 5.278043 6.324781 6.304659 6.750345 7.138587 6.341052 8.178959 6.734985 8.485284 7.826816 3.098985 0.000000 5.067091 6.408763 7.483616 5.180950 4.055306 6.163924 8.496117 2.145684 3.066723 3.516078 1.094085 2.775564 4.124508 4.081711 4.897743 6.117252 6.078419 7.424610 5.642339 6.834487 6.027238 7.164588 6.785655 5.503612 4.158816 6.479922 3.989273 6.363644 5.244006 3.094100 4.348311 0.000000 4.912447 6.644798 6.594530 3.925500 2.409356 4.976209 7.136108 2.176698 2.728340 2.810744 1.088817 3.488962 4.143138 2.752687 4.948134 4.634211 4.662095 6.019616 4.145634 5.642190 4.755822 6.111717 5.713870 4.279276 3.084054 5.202700 3.059003 5.182300 4.245866 2.412162 3.840894 1.772170 0.000000 6.178166 7.333586 5.891316 4.102578 3.512663 4.942844 7.276605 2.156461 3.472656 3.101230 1.094820 2.787412 4.742337 3.339777 5.798559 4.920525 4.623352 6.209969 4.290231 5.201927 4.582550 5.453500 5.159374 4.630250 3.475534 5.838658 3.920313 6.106509 5.289064 3.672535 3.820464 1.768779 1.770904 0.000000 5.393937 4.877134 8.870033 4.641387 5.023766 8.359651 7.532900 2.188149 2.819529 2.717670 3.495523 1.091031 2.820201 4.135146 4.030440 6.066423 6.518619 6.792941 6.906710 6.909344 7.618901 7.628106 7.943145 8.160093 7.086460 9.300700 7.332301 9.482998 8.579296 3.861960 2.423580 3.796843 4.341213 3.776825 0.000000 5.277413 5.289374 8.848752 5.544270 5.302458 8.113421 8.721007 2.155164 3.077097 3.469867 2.817037 1.094167 3.325210 4.737007 4.286870 6.851025 7.068129 7.837242 7.119667 7.552097 7.638055 8.051398 8.080211 7.733173 6.491423 8.838810 6.539845 8.866022 7.809087 3.836900 3.687047 2.612011 3.809582 3.181973 1.767399 0.000000 6.380143 6.434612 7.493979 4.579447 4.903898 7.174640 7.579058 2.152649 3.505839 3.078655 2.756224 1.093641 4.112291 4.132517 5.336899 5.825115 5.857790 6.730540 6.079648 6.105347 6.515535 6.547094 6.728494 7.081877 6.013057 8.328818 6.437096 8.632494 7.785318 4.329512 3.100376 3.080837 3.765540 2.558043 1.763316 1.769860 0.000000 3.690385 2.782360 10.212837 4.900068 4.917236 9.275894 7.583631 2.924875 2.203108 2.832254 4.359446 2.892187 1.083656 4.193995 2.055462 6.299278 7.176225 6.915898 7.568114 7.860352 8.557972 8.823475 9.125798 8.872625 7.828873 9.797157 7.809651 9.777308 8.838761 3.119218 2.614972 4.641554 4.808065 5.065408 2.270838 3.224721 3.869723 0.000000 6.987417 8.356815 6.082613 2.077545 2.322090 4.942580 3.135266 5.074259 4.944533 3.926026 5.159013 6.293125 6.060508 2.489427 6.879427 1.092573 2.149886 2.086103 2.612688 3.396786 3.994564 4.542385 4.761987 4.984187 5.031980 5.594913 5.672935 6.183009 6.218393 4.746648 4.318958 6.191532 4.553384 5.213300 6.528606 7.187106 6.380851 6.471722 0.000000 7.461371 9.264482 4.502154 3.366006 2.547826 2.707022 5.111552 5.040760 5.348776 4.542084 4.419684 6.300695 6.752298 3.214239 7.592779 2.687332 2.154546 4.019463 1.081702 3.401965 2.143964 3.871861 3.381977 2.606350 2.825805 3.353192 3.683582 4.106618 4.247077 4.976008 5.264168 5.318889 3.665797 4.249401 6.899743 7.011474 6.217539 7.299203 2.379883 0.000000 9.706989 10.372689 4.501650 3.339612 5.071488 5.250127 3.056845 6.243055 6.852852 5.366194 6.366090 6.774905 7.892382 4.516280 9.069970 2.758606 2.157061 2.627499 3.406384 1.083080 3.887748 2.147445 3.379220 6.118372 6.318307 7.146696 7.497387 8.209701 8.366528 7.149900 5.238224 7.416276 6.297576 5.802064 6.931813 7.799209 6.289334 7.852629 3.749768 4.300267 0.000000 11.249784 12.129501 2.577106 5.284859 6.461702 4.484669 5.444486 7.361331 8.303081 6.928015 7.045821 7.768562 9.500408 6.132880 10.717052 4.701311 3.403441 4.967865 3.872510 2.167105 3.397657 1.082713 2.127784 5.712619 6.131937 6.784407 7.497801 8.040917 8.354669 8.536208 6.982327 7.946034 7.030157 6.194728 8.170451 8.643460 7.038431 9.509192 5.508840 4.954105 2.499704 0.000000 7.499584 9.279597 4.360173 4.829490 3.772826 2.657508 7.446598 4.370156 5.261689 4.817801 3.064491 5.316565 6.705263 4.229261 7.591888 4.908667 4.114932 6.322773 3.078547 4.825274 2.874831 4.704095 3.823111 2.146315 1.082539 3.399447 2.160868 3.873955 3.405938 4.996823 5.668255 3.550455 2.655636 2.558535 6.254603 5.685644 5.054276 7.234038 4.946107 2.947823 5.772666 5.578941 0.000000 10.044580 12.349519 4.915704 7.159238 5.970283 2.579475 8.407508 8.125396 8.519808 8.050634 6.996006 9.338313 9.959820 6.869956 10.608824 6.348901 5.464648 7.466272 4.136418 6.232889 3.644957 5.917396 4.725433 2.137772 3.396176 1.082949 3.874062 2.169424 3.410505 7.908486 8.899479 7.495046 6.167141 6.734600 10.154887 9.788157 9.170906 10.656561 5.916867 3.797664 7.274842 6.773715 4.277258 0.000000 6.320495 8.580426 6.727258 6.097281 4.255446 4.560679 8.974936 4.654770 5.099750 5.376004 3.260150 5.752031 6.393184 5.033098 6.893568 6.360754 6.014403 7.824223 4.954035 7.004454 5.064131 7.090391 6.210931 3.382132 2.144053 3.875152 1.083756 3.396424 2.153902 4.476098 6.416877 3.158575 2.583016 3.503903 6.724732 5.763476 5.895486 7.182597 6.059147 4.319838 7.897165 8.020262 2.485732 4.957764 0.000000 9.208445 11.847014 7.109913 8.085526 6.300512 4.523056 9.802772 8.297391 8.435559 8.412894 7.097724 9.609060 9.767393 7.407782 10.134393 7.543622 7.022245 8.789952 5.685400 8.054480 5.549071 7.961428 6.815658 3.381833 3.875398 2.146745 3.396763 1.083873 2.152947 7.603479 9.411248 7.329931 6.149082 7.161728 10.467923 9.848725 9.676519 10.637764 6.888607 4.951138 9.069627 8.906992 4.957801 2.498331 4.294683 0.000000 7.364034 10.037834 7.815516 7.630882 5.555021 5.247383 10.044383 6.824940 6.911589 7.260517 5.582308 8.072809 8.131275 6.622022 8.370857 7.542386 7.238396 8.937673 5.999640 8.360607 6.078455 8.423276 7.385290 3.858039 3.399126 3.400587 2.153099 2.152622 1.083537 6.039589 8.332568 5.529955 4.699283 5.890444 8.972180 8.099731 8.298169 9.057337 6.944174 5.157078 9.320697 9.406773 4.302316 4.309494 2.482347 2.482222 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:5.1124,-1.6437,1.1135;6.9795,.3191,-.0005;-5.5743,.6924,-1.7206;.06,2.2392,.4993;.3336,.0579,1.0388;-4.3138,-1.144,-.2517;-1.2577,4.7146,2.3041;1.9933,.089,-1.6475;2.9052,.0275,-.4416;1.8291,1.1122,-.5187;.978,-1.026,-1.8131;2.5133,.6303,-2.9668;4.3254,.4128,-.4915;.6912,1.0344,.4224;5.3229,-.2218,.1243;-1.1309,2.2851,1.3387;-2.3628,1.8957,.5471;-1.1908,3.6483,1.8738;-2.7543,.5539,.5517;-3.0584,2.8297,-.2204;-3.8364,.1351,-.2189;-4.1486,2.4201,-.9841;-4.5223,1.0884,-.9793;-3.4757,-2.1965,.101;-2.2798,-2.4177,-.5774;-3.9078,-3.0577,1.1022;-1.5003,-3.5183,-.2332;-3.1229,-4.1619,1.4325;-1.9182,-4.3928,.7703;2.6602,-.7626,.2581;2.1447,2.1212,-.7528;1.4331,-1.8544,-2.3641;.6188,-1.4021,-.8565;.1174,-.6725,-2.3903;3.1893,1.4777,-2.8429;3.0503,-.1531,-3.51;1.6778,.9615,-3.5899;4.6009,1.2836,-1.0747;-.9886,1.5936,2.1726;-2.2021,-.171,1.1347;-2.7634,3.8719,-.2192;-4.7155,3.1185,-1.5867;-1.9687,-1.7319,-1.3551;-4.8468,-2.856,1.6027;-.5667,-3.6947,-.7546;-3.4539,-4.8386,2.2118;-1.3083,-5.249,1.0332; 0.1972711 0.0763502 0.0632713 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= 1.03D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.58D-07 NBFU= 761 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= 766 762 766 766 766 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20759191337 -2150.20759191351 -0.000000000142 -2150.20759191 2 2.143076280172e+03 -1.093102086297e+04 3.699812406165e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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 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. 14574 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.07% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 7.27D-14 1.00D-09 XBig12= 3.33D+02 7.37D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 7.27D-14 1.00D-09 XBig12= 9.81D+01 1.88D+00. 141 vectors produced by pass 2 Test12= 7.27D-14 1.00D-09 XBig12= 2.59D+00 1.05D-01. 141 vectors produced by pass 3 Test12= 7.27D-14 1.00D-09 XBig12= 1.66D-02 7.28D-03. 141 vectors produced by pass 4 Test12= 7.27D-14 1.00D-09 XBig12= 5.22D-05 6.32D-04. 139 vectors produced by pass 5 Test12= 7.27D-14 1.00D-09 XBig12= 1.01D-07 2.70D-05. 64 vectors produced by pass 6 Test12= 7.27D-14 1.00D-09 XBig12= 1.51D-10 7.52D-07. 3 vectors produced by pass 7 Test12= 7.27D-14 1.00D-09 XBig12= 1.72D-13 2.43D-08. 1 vectors produced by pass 8 Test12= 7.27D-14 1.00D-09 XBig12= 2.35D-16 1.48D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 912 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 341.883 -14.812 321.570 9.907 -18.363 235.075 464.971 -21.426 492.772 21.604 -44.181 381.350 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT69885.800S Tue Oct 8 12:57:52 2024 -101.57995 -101.57796 -24.70652 -19.20119 -19.18686 -19.14034 -14.33548 -10.33301 -10.30232 -10.30037 -10.28175 -10.26900 -10.25438 -10.23059 -10.23012 -10.21988 -10.21960 -10.21918 -10.21554 -10.20592 -10.20564 -10.20464 -10.19571 -10.19486 -10.19457 -10.19267 -10.19015 -10.18977 -10.18381 -9.49434 -9.49225 -7.25923 -7.25725 -7.24900 -7.24869 -7.24682 -7.24661 -1.24723 -1.14003 -1.10754 -1.05526 -0.93478 -0.93390 -0.91351 -0.89876 -0.87676 -0.85081 -0.83063 -0.79255 -0.78910 -0.77269 -0.77124 -0.75850 -0.74515 -0.71998 -0.68648 -0.67249 -0.64543 -0.63391 -0.62247 -0.61341 -0.58867 -0.58010 -0.57648 -0.56559 -0.55077 -0.53696 -0.53187 -0.52048 -0.51111 -0.50864 -0.50065 -0.50030 -0.48678 -0.48436 -0.47551 -0.46788 -0.46529 -0.46066 -0.45615 -0.44694 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2.47965 2.49421 2.50758 2.51194 2.52756 2.54270 2.54734 2.55046 2.56142 2.58531 2.59464 2.60998 2.61423 2.61655 2.63301 2.64123 2.64666 2.65344 2.66800 2.67680 2.68360 2.69722 2.70512 2.71256 2.71688 2.72091 2.72882 2.73553 2.74174 2.74331 2.75225 2.75662 2.76120 2.77390 2.78398 2.78482 2.79602 2.80533 2.80881 2.81295 2.83057 2.83670 2.84095 2.85733 2.86251 2.86857 2.87365 2.87923 2.88328 2.90661 2.91603 2.92614 2.92831 2.93952 2.94837 2.95472 2.95845 2.97037 2.98589 3.00570 3.00924 3.03745 3.04275 3.05972 3.07567 3.08096 3.08342 3.09806 3.10641 3.11467 3.12825 3.14228 3.14986 3.15970 3.16222 3.17429 3.18188 3.18834 3.20209 3.21975 3.26339 3.28155 3.29603 3.31326 3.33636 3.35453 3.36002 3.37339 3.38657 3.40532 3.43914 3.44303 3.51825 3.52436 3.54315 3.55548 3.61034 3.62415 3.63050 3.64171 3.67611 3.69060 3.71346 3.75950 3.76656 3.77802 3.78339 3.80805 3.82321 3.83357 3.87655 3.88691 3.94346 3.97765 3.97830 3.98541 4.01986 4.02217 4.04537 4.07712 4.10834 4.12532 4.14359 4.15125 4.16623 4.17592 4.21633 4.25266 4.29116 4.32042 4.51816 4.53797 4.60794 4.83079 4.84222 4.87339 5.09704 5.13509 5.14853 5.29152 5.38121 5.44145 5.64235 5.87813 5.90490 6.33572 6.46428 6.75928 9.74447 9.78115 23.48516 23.55265 23.60424 23.75393 23.77639 23.85609 23.86395 23.90648 23.92949 23.93454 23.94594 23.97635 23.97992 23.98713 24.02931 24.06436 24.07343 24.08668 24.15830 24.16231 24.18430 24.34107 25.79116 25.85488 25.91172 26.04778 26.43237 26.52438 35.87051 49.90927 49.97920 50.01256 66.80050 215.73437 215.77410 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 0.396716 0.564251 -0.150681 0.213087 -0.194410 0.054807 -0.234078 0.217464 0.380055 0.005572 -0.633896 -0.413050 -0.689555 -0.691135 -0.685930 -0.104781 1.415143 -0.328961 0.907144 -0.430886 -1.383880 0.009945 -0.439913 -0.799231 0.724264 0.033870 -0.153417 -0.131618 -0.227550 0.188513 0.169109 0.155783 0.157210 0.146024 0.129889 0.158626 0.162331 0.146712 0.219779 0.177356 0.151432 0.144961 0.130595 0.133169 0.134993 0.134433 0.129742 -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 0.396716 0.564251 -0.150681 0.213087 -0.194410 0.054807 -0.234078 0.217464 0.568568 0.174681 -0.174879 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A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.1444 14.9840 15.6359 18.2422 28.6174 39.6118 51.5896 62.7625 72.0163 85.7133 96.2852 111.7127 130.7498 148.0862 162.2344 186.0578 195.1409 209.6536 224.4665 230.1591 242.4128 249.6073 266.4430 287.2158 300.8079 329.0094 338.9181 357.5641 376.3142 387.4143 400.0858 422.8170 423.5688 443.1548 466.8949 469.7057 478.9200 483.0169 486.9649 532.3420 572.1564 575.2013 606.9760 630.6816 647.9324 650.9512 660.7008 665.1988 704.5673 735.2007 745.1211 759.3100 763.0614 803.8116 814.6443 830.4572 834.9686 841.2988 852.7987 863.6394 883.8580 907.6724 925.5836 935.3266 949.3931 955.0974 962.1992 980.2448 983.2852 990.3924 1002.6050 1009.1266 1018.0728 1032.6016 1044.4387 1052.3467 1081.1869 1099.2760 1113.8913 1140.2450 1147.1060 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Cyfluthrin_beta CONF35 gas 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 2937.9789432397 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 -0.0543585230 0.000000 2.929113 0.000000 11.300252 12.676570 0.000000 6.401688 7.198322 6.250289 0.000000 5.073290 6.731731 6.551333 2.263674 0.000000 9.537651 11.390404 2.668101 5.580352 4.970712 0.000000 9.078742 9.616773 7.142103 3.334815 5.081132 7.084841 0.000000 4.511587 5.256188 7.591958 3.601347 3.157769 6.576268 6.897816 0.000000 3.175379 4.108376 8.601220 3.724567 2.967481 7.315947 6.843782 1.513154 0.000000 4.586866 5.236795 7.512056 2.331552 2.402844 6.549522 5.520282 1.532339 1.529886 0.000000 5.102965 6.411893 6.774511 4.105054 3.118222 5.518580 7.409699 1.517021 2.589455 2.640369 0.000000 5.345612 5.370488 8.183273 4.540970 4.595983 7.558338 7.660481 1.517886 2.625536 2.587150 2.536023 0.000000 2.724836 2.700750 9.979613 4.744589 4.289773 8.781575 7.582326 2.622932 1.472288 2.592573 3.875764 3.075354 0.000000 5.215095 6.342964 6.630680 1.362338 1.208842 5.499954 4.569739 2.621792 2.581177 1.478700 3.053691 3.869095 3.798571 0.000000 1.744950 1.747059 11.090061 5.822024 5.080187 9.688052 8.510241 3.784486 2.495510 3.794730 4.824802 4.263180 1.333039 4.808347 0.000000 7.380041 8.451992 5.625017 1.457702 2.682389 4.941635 2.617278 4.847749 4.955452 3.686046 5.034364 5.878359 6.051938 2.392435 7.029304 0.000000 8.290180 9.490179 4.111460 2.447503 3.299963 3.699208 3.500654 5.201500 5.676257 4.395624 5.026675 6.142000 6.928883 3.175552 7.983307 1.515294 0.000000 8.265228 9.019418 6.393193 2.332241 3.989009 6.102259 1.151742 5.933520 5.937071 4.612552 6.336097 6.801422 6.818477 3.532836 7.776078 1.465661 2.491115 0.000000 8.187170 9.752217 3.624237 3.280752 3.165137 2.441380 4.756280 5.252770 5.770085 4.739661 4.692330 6.335008 7.157482 3.481191 8.125623 2.500455 1.397763 3.710553 0.000000 9.410244 10.349383 3.626159 3.254343 4.557839 4.167455 3.628778 5.921775 6.592880 5.189032 5.804783 6.589621 7.773987 4.206604 8.926195 2.538244 1.394713 2.922946 2.422419 0.000000 9.220642 10.819598 2.363472 4.486061 4.356171 1.365715 5.829807 6.002290 6.746151 5.756872 5.202648 6.936403 8.171004 4.660321 9.172678 3.790611 2.420273 4.870453 1.392882 2.804679 0.000000 10.328635 11.367285 2.358009 4.466008 5.455443 3.642318 4.943088 6.602774 7.468291 6.136748 6.232536 7.177366 8.722386 5.227024 9.895348 3.810567 2.410079 4.292414 2.790257 1.392712 2.429829 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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:5.1124,-1.6437,1.1135;6.9795,.3191,-.0005;-5.5743,.6924,-1.7206;.06,2.2392,.4993;.3336,.0579,1.0388;-4.3138,-1.144,-.2517;-1.2577,4.7146,2.3041;1.9933,.089,-1.6475;2.9052,.0275,-.4416;1.8291,1.1122,-.5187;.978,-1.026,-1.8131;2.5133,.6303,-2.9668;4.3254,.4128,-.4915;.6912,1.0344,.4224;5.3229,-.2218,.1243;-1.1309,2.2851,1.3387;-2.3628,1.8957,.5471;-1.1908,3.6483,1.8738;-2.7543,.5539,.5517;-3.0584,2.8297,-.2204;-3.8364,.1351,-.2189;-4.1486,2.4201,-.9841;-4.5223,1.0884,-.9793;-3.4757,-2.1965,.101;-2.2798,-2.4177,-.5774;-3.9078,-3.0577,1.1022;-1.5003,-3.5183,-.2332;-3.1229,-4.1619,1.4325;-1.9182,-4.3928,.7703;2.6602,-.7626,.2581;2.1447,2.1212,-.7528;1.4331,-1.8544,-2.3641;.6188,-1.4021,-.8565;.1174,-.6725,-2.3903;3.1893,1.4777,-2.8429;3.0503,-.1531,-3.51;1.6778,.9615,-3.5899;4.6009,1.2836,-1.0747;-.9886,1.5936,2.1726;-2.2021,-.171,1.1347;-2.7634,3.8719,-.2192;-4.7155,3.1185,-1.5867;-1.9687,-1.7319,-1.3551;-4.8468,-2.856,1.6027;-.5667,-3.6947,-.7546;-3.4539,-4.8386,2.2118;-1.3083,-5.249,1.0332; 0.1972711 0.0763502 0.0632713 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= 1.03D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.58D-07 NBFU= 761 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= 765 760 765 765 765 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20759191370 -2150.20759191354 0.000000000156 -2150.20759191 2 2.143076280196e+03 -1.093102086268e+04 3.699812405853e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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. PT692.600S Tue Oct 8 12:59:19 2024 -101.57995 -101.57796 -24.70652 -19.20119 -19.18686 -19.14034 -14.33548 -10.33301 -10.30232 -10.30037 -10.28175 -10.26900 -10.25438 -10.23059 -10.23012 -10.21988 -10.21960 -10.21918 -10.21554 -10.20592 -10.20564 -10.20464 -10.19571 -10.19486 -10.19457 -10.19267 -10.19015 -10.18977 -10.18381 -9.49434 -9.49225 -7.25923 -7.25725 -7.24900 -7.24869 -7.24682 -7.24661 -1.24723 -1.14003 -1.10754 -1.05526 -0.93478 -0.93390 -0.91351 -0.89876 -0.87676 -0.85081 -0.83063 -0.79255 -0.78910 -0.77269 -0.77124 -0.75850 -0.74515 -0.71998 -0.68648 -0.67249 -0.64543 -0.63391 -0.62247 -0.61341 -0.58867 -0.58010 -0.57648 -0.56559 -0.55077 -0.53696 -0.53187 -0.52048 -0.51111 -0.50864 -0.50065 -0.50030 -0.48678 -0.48436 -0.47551 -0.46788 -0.46529 -0.46066 -0.45615 -0.44694 -0.44584 -0.43396 -0.42878 -0.42257 -0.41960 -0.41783 -0.41631 -0.41071 -0.40703 -0.39979 -0.39019 -0.38644 -0.38412 -0.37962 -0.37716 -0.37064 -0.36470 -0.36261 -0.35505 -0.35109 -0.34617 -0.34278 -0.33947 -0.32911 -0.31737 -0.30970 -0.28470 -0.27567 -0.27244 -0.25913 -0.24831 -0.05379 -0.04607 -0.04028 -0.03167 -0.02414 -0.02378 -0.02125 -0.01251 -0.00346 -0.00037 0.00303 0.00386 0.00919 0.01117 0.01411 0.01568 0.01841 0.02491 0.02844 0.03068 0.03650 0.03905 0.04041 0.04383 0.04750 0.05333 0.05694 0.05800 0.06178 0.06271 0.07071 0.07201 0.07359 0.07670 0.07983 0.08460 0.08559 0.08852 0.09056 0.09424 0.09709 0.09850 0.10118 0.10220 0.10398 0.10810 0.10973 0.11374 0.11486 0.11700 0.11916 0.12237 0.12456 0.12562 0.12888 0.13030 0.13084 0.13400 0.13725 0.13751 0.14070 0.14432 0.14597 0.14773 0.14951 0.15022 0.15427 0.15984 0.16083 0.16332 0.16597 0.16951 0.17295 0.17840 0.17875 0.18116 0.18201 0.18231 0.18448 0.18759 0.18917 0.19112 0.19662 0.19742 0.19996 0.20103 0.20364 0.20538 0.20900 0.21316 0.21356 0.21503 0.21720 0.21798 0.22023 0.22264 0.22341 0.22514 0.22651 0.23115 0.23281 0.23583 0.23780 0.23829 0.24084 0.24291 0.24574 0.24760 0.24825 0.25428 0.25640 0.25923 0.26107 0.26304 0.26558 0.26797 0.27068 0.27105 0.27287 0.27302 0.27839 0.28065 0.28709 0.28749 0.29024 0.29262 0.29401 0.29942 0.30124 0.30426 0.30705 0.30981 0.31386 0.31543 0.31957 0.32483 0.32636 0.32915 0.33074 0.33405 0.33674 0.33938 0.34487 0.34636 0.34999 0.35647 0.35852 0.36063 0.36626 0.37075 0.37185 0.37861 0.38392 0.38492 0.39086 0.39391 0.39666 0.39957 0.40369 0.40715 0.41706 0.42486 0.42706 0.43206 0.43603 0.44747 0.44947 0.45277 0.45872 0.46527 0.46879 0.47381 0.47860 0.48415 0.49034 0.49525 0.50465 0.50838 0.51679 0.52083 0.52662 0.53034 0.53172 0.53609 0.54450 0.54676 0.55338 0.55590 0.55755 0.56099 0.56444 0.57220 0.57618 0.57796 0.58254 0.58807 0.58947 0.59432 0.59683 0.60878 0.61266 0.61861 0.62477 0.62755 0.63132 0.63778 0.63979 0.64163 0.64852 0.65430 0.66003 0.66334 0.66719 0.67181 0.67360 0.67890 0.68135 0.68389 0.68932 0.69336 0.69500 0.69770 0.70053 0.70378 0.70908 0.71172 0.72072 0.72204 0.72367 0.73126 0.73311 0.73655 0.74239 0.74597 0.75153 0.75163 0.76226 0.76507 0.76790 0.77004 0.77584 0.78016 0.78680 0.78863 0.79401 0.79707 0.80266 0.80337 0.80874 0.82245 0.82648 0.83247 0.83435 0.83615 0.84247 0.84833 0.85015 0.85557 0.86091 0.87020 0.87861 0.88044 0.88295 0.89002 0.89708 0.90228 0.91420 0.91904 0.92728 0.92804 0.93164 0.93625 0.94071 0.94557 0.94714 0.95240 0.95432 0.95951 0.96591 0.97394 0.98491 0.98789 0.99235 0.99391 1.00273 1.01496 1.01711 1.02396 1.02703 1.03573 1.03739 1.04385 1.04988 1.05650 1.06079 1.06743 1.07563 1.08434 1.08962 1.09827 1.10368 1.10766 1.11802 1.12371 1.12788 1.14755 1.15166 1.15910 1.18581 1.18835 1.19862 1.20587 1.21234 1.22201 1.24108 1.24532 1.25908 1.26967 1.27252 1.28984 1.29846 1.31195 1.32158 1.33215 1.34471 1.35041 1.36171 1.37272 1.37869 1.39306 1.41152 1.41623 1.43318 1.43681 1.43898 1.44791 1.45130 1.46243 1.46377 1.46669 1.47656 1.48682 1.49232 1.49584 1.50213 1.50742 1.51292 1.51768 1.52140 1.53761 1.53970 1.55013 1.55925 1.56027 1.56443 1.56785 1.56986 1.57758 1.58045 1.59209 1.59877 1.60639 1.61653 1.62016 1.62589 1.63383 1.63902 1.64436 1.65134 1.65406 1.65660 1.67156 1.67889 1.68228 1.68415 1.69843 1.70319 1.70719 1.71711 1.72740 1.73020 1.73819 1.74053 1.74557 1.74920 1.76264 1.76638 1.78356 1.78521 1.79443 1.80566 1.81219 1.82093 1.82927 1.84106 1.84918 1.85889 1.86303 1.87891 1.88546 1.88654 1.90146 1.90619 1.91331 1.91427 1.92632 1.93689 1.94356 1.95414 1.96082 1.96242 1.96945 1.97344 1.97975 1.98712 1.99780 2.00208 2.00860 2.01500 2.01800 2.03049 2.03880 2.04866 2.06256 2.06736 2.07581 2.08073 2.08490 2.08823 2.10109 2.10869 2.11735 2.12373 2.13927 2.14141 2.16339 2.17342 2.17890 2.18982 2.20407 2.21355 2.22362 2.23932 2.24321 2.26010 2.27090 2.28333 2.29475 2.30834 2.31686 2.32180 2.33008 2.33325 2.33939 2.36442 2.38243 2.39470 2.39803 2.41816 2.42519 2.42750 2.45026 2.46272 2.47324 2.47965 2.49421 2.50758 2.51194 2.52756 2.54270 2.54734 2.55046 2.56142 2.58531 2.59464 2.60998 2.61423 2.61655 2.63301 2.64123 2.64666 2.65344 2.66800 2.67680 2.68360 2.69722 2.70512 2.71256 2.71688 2.72091 2.72882 2.73553 2.74174 2.74331 2.75225 2.75662 2.76120 2.77390 2.78398 2.78482 2.79602 2.80533 2.80881 2.81295 2.83057 2.83670 2.84095 2.85733 2.86251 2.86857 2.87365 2.87923 2.88328 2.90661 2.91603 2.92614 2.92831 2.93952 2.94837 2.95472 2.95845 2.97037 2.98589 3.00570 3.00924 3.03745 3.04275 3.05972 3.07567 3.08096 3.08342 3.09806 3.10641 3.11467 3.12825 3.14228 3.14986 3.15970 3.16222 3.17429 3.18188 3.18834 3.20209 3.21975 3.26339 3.28155 3.29603 3.31326 3.33636 3.35453 3.36002 3.37339 3.38657 3.40532 3.43914 3.44303 3.51825 3.52436 3.54315 3.55548 3.61034 3.62415 3.63050 3.64171 3.67611 3.69060 3.71346 3.75950 3.76656 3.77802 3.78339 3.80805 3.82321 3.83357 3.87655 3.88691 3.94346 3.97765 3.97830 3.98541 4.01986 4.02217 4.04537 4.07712 4.10834 4.12532 4.14359 4.15125 4.16623 4.17592 4.21633 4.25266 4.29116 4.32042 4.51816 4.53797 4.60794 4.83079 4.84222 4.87339 5.09704 5.13509 5.14853 5.29152 5.38121 5.44145 5.64235 5.87813 5.90490 6.33572 6.46428 6.75928 9.74447 9.78115 23.48516 23.55265 23.60424 23.75393 23.77639 23.85609 23.86395 23.90648 23.92949 23.93454 23.94594 23.97635 23.97992 23.98713 24.02931 24.06436 24.07343 24.08668 24.15830 24.16231 24.18430 24.34107 25.79116 25.85488 25.91172 26.04778 26.43237 26.52438 35.87051 49.90927 49.97920 50.01256 66.80050 215.73437 215.77410 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 0.396716 0.564251 -0.150681 0.213087 -0.194410 0.054807 -0.234078 0.217464 0.380055 0.005572 -0.633896 -0.413050 -0.689555 -0.691135 -0.685930 -0.104781 1.415143 -0.328961 0.907144 -0.430886 -1.383880 0.009945 -0.439913 -0.799231 0.724264 0.033870 -0.153417 -0.131618 -0.227550 0.188513 0.169109 0.155783 0.157210 0.146024 0.129889 0.158626 0.162331 0.146712 0.219779 0.177356 0.151432 0.144961 0.130595 0.133169 0.134993 0.134433 0.129742 -0.00000 0.8486 -2.3630 -2.6466 3.6481 -201.5516 -192.5066 -182.8571 4.4127 -11.2683 -16.9337 -9.2464 -0.2015 9.4480 4.4127 -11.2683 -16.9337 6.2379 -146.9645 -19.4804 8.7549 38.6188 14.4628 13.4913 -31.0998 -51.3749 38.1007 -15321.5960 -5884.9724 -1799.3604 45.5315 -205.3951 60.2162 -551.1056 73.4385 -107.1562 -3208.0172 -2710.1492 -1315.1540 -184.7834 65.5668 47.1277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-10-08T00:00:00.000 0 Wavefunction Cyfluthrin_beta CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2075919 RMSD=5.376e-10 Dipole=-0.9690697,-0.9667604,0.4315513 Quadrupole=-7.2735667,-11.1458807,18.4194474,0.5400765,-3.1325495,4.4106393 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -4.9458633929 2.1155141894 -1.1528336346 0 -5.6483473902 3.8636334939 1.0899987245 0 4.5691410619 -3.636259266 0.8664449677 0 1.1734055908 1.6069702734 0.6575644019 0 -0.1138573577 0.5900023479 -0.9022278556 0 2.8292108049 -3.4085162942 -1.1434159394 0 3.9231846484 3.450243838 0.2550140385 0 -1.9750808739 0.1399845749 1.6087152939 0 -2.5303851755 1.2166457531 0.7020335789 0 -1.0792817812 1.3063167699 1.1782789795 0 -1.7649931508 -1.2378856052 1.009808677 0 -2.3651851294 0.1057211765 3.0752155543 0 -3.5044972248 2.2224579464 1.1570923016 0 -0.0043853289 1.1154595501 0.1809196582 0 -4.5482892791 2.6639670768 0.4552656622 0 2.3386425742 1.4168506362 -0.1974055131 0 2.9956153786 0.0793768815 0.0776687027 0 3.2172320638 2.5605743988 0.0636291066 0 2.6029001439 -1.0201575009 -0.6907968307 0 3.9215865312 -0.0766370406 1.1089110988 0 3.1247423316 -2.2842668454 -0.4265473576 0 4.4563019573 -1.3356239692 1.3709776795 0 4.0544012287 -2.4186314577 0.6102934032 0 1.6437802811 -3.4656670228 -1.8686951265 0 0.4114438058 -3.3062040315 -1.2401721431 0 1.7303734028 -3.7581872497 -3.2244324983 0 -0.7530343839 -3.4316212258 -1.9923755309 0 0.5568831028 -3.8901487609 -3.9660661032 0 -0.6848376352 -3.7239044934 -3.3548733701 0 -2.6172950685 0.91876795 -0.3360586406 0 -0.8453125836 2.0264611034 1.9523476284 0 -2.6868533886 -1.8198206252 1.1022553111 0 -1.4880607059 -1.1923965027 -0.042219008 0 -0.9768165367 -1.7706527392 1.5516281548 0 -2.446487681 1.0995948491 3.5178822074 0 -3.3290102622 -0.397689719 3.1969574808 0 -1.6182998387 -0.4517263413 3.6474606447 0 -3.3775333663 2.6501200575 2.1446623208 0 2.0106693953 1.4648855424 -1.2384831526 0 1.8717600295 -0.8987659802 -1.478690526 0 4.2349360423 0.7748215353 1.7004292456 0 5.1817742754 -1.4926770357 2.1591978172 0 0.37343822 -3.0812321454 -0.1819503319 0 2.7068412713 -3.8813320576 -3.6762326772 0 -1.7155025298 -3.3053267936 -1.5104718342 0 0.6165805738 -4.1190901857 -5.023801047 0 -1.5944419791 -3.8220031156 -3.9354326658 Gaussian 16 8-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 geom=checkguess=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:-4.9459,2.1155,-1.1528;-5.6483,3.8636,1.09;4.5691,-3.6363,.8664;1.1734,1.607,.6576;-.1139,.59,-.9022;2.8292,-3.4085,-1.1434;3.9232,3.4502,.255;-1.9751,.14,1.6087;-2.5304,1.2166,.702;-1.0793,1.3063,1.1783;-1.765,-1.2379,1.0098;-2.3652,.1057,3.0752;-3.5045,2.2225,1.1571;-.0044,1.1155,.1809;-4.5483,2.664,.4553;2.3386,1.4169,-.1974;2.9956,.0794,.0777;3.2172,2.5606,.0636;2.6029,-1.0202,-.6908;3.9216,-.0766,1.1089;3.1247,-2.2843,-.4265;4.4563,-1.3356,1.371;4.0544,-2.4186,.6103;1.6438,-3.4657,-1.8687;.4114,-3.3062,-1.2402;1.7304,-3.7582,-3.2244;-.753,-3.4316,-1.9924;.5569,-3.8901,-3.9661;-.6848,-3.7239,-3.3549;-2.6173,.9188,-.3361;-.8453,2.0265,1.9523;-2.6869,-1.8198,1.1023;-1.4881,-1.1924,-.0422;-.9768,-1.7707,1.5516;-2.4465,1.0996,3.5179;-3.329,-.3977,3.197;-1.6183,-.4517,3.6475;-3.3775,2.6501,2.1447;2.0107,1.4649,-1.2385;1.8718,-.8988,-1.4787;4.2349,.7748,1.7004;5.1818,-1.4927,2.1592;.3734,-3.0812,-.182;2.7068,-3.8813,-3.6762;-1.7155,-3.3053,-1.5105;.6166,-4.1191,-5.0238;-1.5944,-3.822,-3.9354; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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_beta CONF35 gas 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 2937.9789432397 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 -0.0543585230 0.000000 2.929113 0.000000 11.300252 12.676570 0.000000 6.401688 7.198322 6.250289 0.000000 5.073290 6.731731 6.551333 2.263674 0.000000 9.537651 11.390404 2.668101 5.580352 4.970712 0.000000 9.078742 9.616773 7.142103 3.334815 5.081132 7.084841 0.000000 4.511587 5.256188 7.591958 3.601347 3.157769 6.576268 6.897816 0.000000 3.175379 4.108376 8.601220 3.724567 2.967481 7.315947 6.843782 1.513154 0.000000 4.586866 5.236795 7.512056 2.331552 2.402844 6.549522 5.520282 1.532339 1.529886 0.000000 5.102965 6.411893 6.774511 4.105054 3.118222 5.518580 7.409699 1.517021 2.589455 2.640369 0.000000 5.345612 5.370488 8.183273 4.540970 4.595983 7.558338 7.660481 1.517886 2.625536 2.587150 2.536023 0.000000 2.724836 2.700750 9.979613 4.744589 4.289773 8.781575 7.582326 2.622932 1.472288 2.592573 3.875764 3.075354 0.000000 5.215095 6.342964 6.630680 1.362338 1.208842 5.499954 4.569739 2.621792 2.581177 1.478700 3.053691 3.869095 3.798571 0.000000 1.744950 1.747059 11.090061 5.822024 5.080187 9.688052 8.510241 3.784486 2.495510 3.794730 4.824802 4.263180 1.333039 4.808347 0.000000 7.380041 8.451992 5.625017 1.457702 2.682389 4.941635 2.617278 4.847749 4.955452 3.686046 5.034364 5.878359 6.051938 2.392435 7.029304 0.000000 8.290180 9.490179 4.111460 2.447503 3.299963 3.699208 3.500654 5.201500 5.676257 4.395624 5.026675 6.142000 6.928883 3.175552 7.983307 1.515294 0.000000 8.265228 9.019418 6.393193 2.332241 3.989009 6.102259 1.151742 5.933520 5.937071 4.612552 6.336097 6.801422 6.818477 3.532836 7.776078 1.465661 2.491115 0.000000 8.187170 9.752217 3.624237 3.280752 3.165137 2.441380 4.756280 5.252770 5.770085 4.739661 4.692330 6.335008 7.157482 3.481191 8.125623 2.500455 1.397763 3.710553 0.000000 9.410244 10.349383 3.626159 3.254343 4.557839 4.167455 3.628778 5.921775 6.592880 5.189032 5.804783 6.589621 7.773987 4.206604 8.926195 2.538244 1.394713 2.922946 2.422419 0.000000 9.220642 10.819598 2.363472 4.486061 4.356171 1.365715 5.829807 6.002290 6.746151 5.756872 5.202648 6.936403 8.171004 4.660321 9.172678 3.790611 2.420273 4.870453 1.392882 2.804679 0.000000 10.328635 11.367285 2.358009 4.466008 5.455443 3.642318 4.943088 6.602774 7.468291 6.136748 6.232536 7.177366 8.722386 5.227024 9.895348 3.810567 2.410079 4.292414 2.790257 1.392712 2.429829 0.000000 10.230926 11.568937 1.346547 4.950539 5.358542 2.357214 5.881083 6.625558 7.522172 6.368088 5.951397 7.325250 8.886824 5.398880 9.993154 4.278683 2.764916 5.078601 2.399046 2.398165 1.399056 1.383138 0.000000 8.665186 10.753959 4.008470 5.686377 4.524578 1.390878 7.585226 6.179746 6.779112 6.282591 4.986836 7.298553 8.247116 5.282432 9.017479 5.207209 4.264168 6.521136 2.878866 5.053718 2.380913 4.789869 3.612860 0.000000 7.622558 9.672504 4.672603 5.321773 3.945956 2.421864 7.759993 5.068321 5.734343 5.417243 3.751964 6.162262 7.186625 4.662995 7.944583 5.206602 4.458341 6.632604 3.214079 5.316897 3.011367 5.202131 4.181285 1.392524 0.000000 9.130390 11.452161 4.980838 6.645677 5.263134 2.379148 8.299184 7.230868 7.636764 7.275110 6.041383 8.449198 9.075778 6.193403 9.705970 6.026102 5.218391 7.276596 3.831112 6.093693 3.456135 5.866625 4.679812 1.389637 2.425109 0.000000 7.003953 9.310524 6.044856 6.010055 4.215498 3.681541 8.618460 5.217051 5.659081 5.710302 3.853524 6.386885 7.032660 5.095059 7.586244 6.023957 5.537560 7.476401 4.332616 6.536511 4.336518 6.545421 5.559809 2.400245 1.391959 2.791402 0.000000 8.617568 11.144048 6.286162 7.209464 5.468889 3.655516 9.112127 7.330144 7.576393 7.492968 6.097945 8.607271 8.950169 6.524464 9.411025 6.748460 6.168982 8.057774 4.811489 7.184671 4.658428 7.086261 5.944835 2.400103 2.791530 1.394458 2.412796 0.000000 7.556727 10.097725 6.740289 6.926106 4.995126 4.163958 9.259242 6.421182 6.653839 6.782933 5.137847 7.670440 7.979194 6.031939 8.381427 6.748215 6.308172 8.149048 5.021630 7.378826 5.016029 7.380303 6.315589 2.774504 2.418319 2.418974 1.395163 1.393938 0.000000 2.742545 4.460174 8.592971 3.978734 2.587631 7.002974 7.038154 2.191139 1.083476 2.192920 2.681218 3.515878 2.171689 2.670815 2.720414 4.982833 5.690388 6.074289 5.579938 6.770210 6.575607 7.617876 7.519664 6.303095 5.276464 7.008483 5.014453 6.810143 5.865325 0.000000 5.144375 5.214211 7.909608 2.434678 3.278268 7.254299 5.258010 2.225591 2.249123 1.082835 3.519965 2.694455 2.782465 2.162184 4.044713 3.889812 4.696625 4.511851 5.306437 5.278043 6.324781 6.304659 6.750345 7.138587 6.341052 8.178959 6.734985 8.485284 7.826816 3.098985 0.000000 5.067091 6.408763 7.483616 5.180950 4.055306 6.163924 8.496117 2.145684 3.066723 3.516078 1.094085 2.775564 4.124508 4.081711 4.897743 6.117252 6.078419 7.424610 5.642339 6.834487 6.027238 7.164588 6.785655 5.503612 4.158816 6.479922 3.989273 6.363644 5.244006 3.094100 4.348311 0.000000 4.912447 6.644798 6.594530 3.925500 2.409356 4.976209 7.136108 2.176698 2.728340 2.810744 1.088817 3.488962 4.143138 2.752687 4.948134 4.634211 4.662095 6.019616 4.145634 5.642190 4.755822 6.111717 5.713870 4.279276 3.084054 5.202700 3.059003 5.182300 4.245866 2.412162 3.840894 1.772170 0.000000 6.178166 7.333586 5.891316 4.102578 3.512663 4.942844 7.276605 2.156461 3.472656 3.101230 1.094820 2.787412 4.742337 3.339777 5.798559 4.920525 4.623352 6.209969 4.290231 5.201927 4.582550 5.453500 5.159374 4.630250 3.475534 5.838658 3.920313 6.106509 5.289064 3.672535 3.820464 1.768779 1.770904 0.000000 5.393937 4.877134 8.870033 4.641387 5.023766 8.359651 7.532900 2.188149 2.819529 2.717670 3.495523 1.091031 2.820201 4.135146 4.030440 6.066423 6.518619 6.792941 6.906710 6.909344 7.618901 7.628106 7.943145 8.160093 7.086460 9.300700 7.332301 9.482998 8.579296 3.861960 2.423580 3.796843 4.341213 3.776825 0.000000 5.277413 5.289374 8.848752 5.544270 5.302458 8.113421 8.721007 2.155164 3.077097 3.469867 2.817037 1.094167 3.325210 4.737007 4.286870 6.851025 7.068129 7.837242 7.119667 7.552097 7.638055 8.051398 8.080211 7.733173 6.491423 8.838810 6.539845 8.866022 7.809087 3.836900 3.687047 2.612011 3.809582 3.181973 1.767399 0.000000 6.380143 6.434612 7.493979 4.579447 4.903898 7.174640 7.579058 2.152649 3.505839 3.078655 2.756224 1.093641 4.112291 4.132517 5.336899 5.825115 5.857790 6.730540 6.079648 6.105347 6.515535 6.547094 6.728494 7.081877 6.013057 8.328818 6.437096 8.632494 7.785318 4.329512 3.100376 3.080837 3.765540 2.558043 1.763316 1.769860 0.000000 3.690385 2.782360 10.212837 4.900068 4.917236 9.275894 7.583631 2.924875 2.203108 2.832254 4.359446 2.892187 1.083656 4.193995 2.055462 6.299278 7.176225 6.915898 7.568114 7.860352 8.557972 8.823475 9.125798 8.872625 7.828873 9.797157 7.809651 9.777308 8.838761 3.119218 2.614972 4.641554 4.808065 5.065408 2.270838 3.224721 3.869723 0.000000 6.987417 8.356815 6.082613 2.077545 2.322090 4.942580 3.135266 5.074259 4.944533 3.926026 5.159013 6.293125 6.060508 2.489427 6.879427 1.092573 2.149886 2.086103 2.612688 3.396786 3.994564 4.542385 4.761987 4.984187 5.031980 5.594913 5.672935 6.183009 6.218393 4.746648 4.318958 6.191532 4.553384 5.213300 6.528606 7.187106 6.380851 6.471722 0.000000 7.461371 9.264482 4.502154 3.366006 2.547826 2.707022 5.111552 5.040760 5.348776 4.542084 4.419684 6.300695 6.752298 3.214239 7.592779 2.687332 2.154546 4.019463 1.081702 3.401965 2.143964 3.871861 3.381977 2.606350 2.825805 3.353192 3.683582 4.106618 4.247077 4.976008 5.264168 5.318889 3.665797 4.249401 6.899743 7.011474 6.217539 7.299203 2.379883 0.000000 9.706989 10.372689 4.501650 3.339612 5.071488 5.250127 3.056845 6.243055 6.852852 5.366194 6.366090 6.774905 7.892382 4.516280 9.069970 2.758606 2.157061 2.627499 3.406384 1.083080 3.887748 2.147445 3.379220 6.118372 6.318307 7.146696 7.497387 8.209701 8.366528 7.149900 5.238224 7.416276 6.297576 5.802064 6.931813 7.799209 6.289334 7.852629 3.749768 4.300267 0.000000 11.249784 12.129501 2.577106 5.284859 6.461702 4.484669 5.444486 7.361331 8.303081 6.928015 7.045821 7.768562 9.500408 6.132880 10.717052 4.701311 3.403441 4.967865 3.872510 2.167105 3.397657 1.082713 2.127784 5.712619 6.131937 6.784407 7.497801 8.040917 8.354669 8.536208 6.982327 7.946034 7.030157 6.194728 8.170451 8.643460 7.038431 9.509192 5.508840 4.954105 2.499704 0.000000 7.499584 9.279597 4.360173 4.829490 3.772826 2.657508 7.446598 4.370156 5.261689 4.817801 3.064491 5.316565 6.705263 4.229261 7.591888 4.908667 4.114932 6.322773 3.078547 4.825274 2.874831 4.704095 3.823111 2.146315 1.082539 3.399447 2.160868 3.873955 3.405938 4.996823 5.668255 3.550455 2.655636 2.558535 6.254603 5.685644 5.054276 7.234038 4.946107 2.947823 5.772666 5.578941 0.000000 10.044580 12.349519 4.915704 7.159238 5.970283 2.579475 8.407508 8.125396 8.519808 8.050634 6.996006 9.338313 9.959820 6.869956 10.608824 6.348901 5.464648 7.466272 4.136418 6.232889 3.644957 5.917396 4.725433 2.137772 3.396176 1.082949 3.874062 2.169424 3.410505 7.908486 8.899479 7.495046 6.167141 6.734600 10.154887 9.788157 9.170906 10.656561 5.916867 3.797664 7.274842 6.773715 4.277258 0.000000 6.320495 8.580426 6.727258 6.097281 4.255446 4.560679 8.974936 4.654770 5.099750 5.376004 3.260150 5.752031 6.393184 5.033098 6.893568 6.360754 6.014403 7.824223 4.954035 7.004454 5.064131 7.090391 6.210931 3.382132 2.144053 3.875152 1.083756 3.396424 2.153902 4.476098 6.416877 3.158575 2.583016 3.503903 6.724732 5.763476 5.895486 7.182597 6.059147 4.319838 7.897165 8.020262 2.485732 4.957764 0.000000 9.208445 11.847014 7.109913 8.085526 6.300512 4.523056 9.802772 8.297391 8.435559 8.412894 7.097724 9.609060 9.767393 7.407782 10.134393 7.543622 7.022245 8.789952 5.685400 8.054480 5.549071 7.961428 6.815658 3.381833 3.875398 2.146745 3.396763 1.083873 2.152947 7.603479 9.411248 7.329931 6.149082 7.161728 10.467923 9.848725 9.676519 10.637764 6.888607 4.951138 9.069627 8.906992 4.957801 2.498331 4.294683 0.000000 7.364034 10.037834 7.815516 7.630882 5.555021 5.247383 10.044383 6.824940 6.911589 7.260517 5.582308 8.072809 8.131275 6.622022 8.370857 7.542386 7.238396 8.937673 5.999640 8.360607 6.078455 8.423276 7.385290 3.858039 3.399126 3.400587 2.153099 2.152622 1.083537 6.039589 8.332568 5.529955 4.699283 5.890444 8.972180 8.099731 8.298169 9.057337 6.944174 5.157078 9.320697 9.406773 4.302316 4.309494 2.482347 2.482222 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:5.1124,-1.6437,1.1135;6.9795,.3191,-.0005;-5.5743,.6924,-1.7206;.06,2.2392,.4993;.3336,.0579,1.0388;-4.3138,-1.144,-.2517;-1.2577,4.7146,2.3041;1.9933,.089,-1.6475;2.9052,.0275,-.4416;1.8291,1.1122,-.5187;.978,-1.026,-1.8131;2.5133,.6303,-2.9668;4.3254,.4128,-.4915;.6912,1.0344,.4224;5.3229,-.2218,.1243;-1.1309,2.2851,1.3387;-2.3628,1.8957,.5471;-1.1908,3.6483,1.8738;-2.7543,.5539,.5517;-3.0584,2.8297,-.2204;-3.8364,.1351,-.2189;-4.1486,2.4201,-.9841;-4.5223,1.0884,-.9793;-3.4757,-2.1965,.101;-2.2798,-2.4177,-.5774;-3.9078,-3.0577,1.1022;-1.5003,-3.5183,-.2332;-3.1229,-4.1619,1.4325;-1.9182,-4.3928,.7703;2.6602,-.7626,.2581;2.1447,2.1212,-.7528;1.4331,-1.8544,-2.3641;.6188,-1.4021,-.8565;.1174,-.6725,-2.3903;3.1893,1.4777,-2.8429;3.0503,-.1531,-3.51;1.6778,.9615,-3.5899;4.6009,1.2836,-1.0747;-.9886,1.5936,2.1726;-2.2021,-.171,1.1347;-2.7634,3.8719,-.2192;-4.7155,3.1185,-1.5867;-1.9687,-1.7319,-1.3551;-4.8468,-2.856,1.6027;-.5667,-3.6947,-.7546;-3.4539,-4.8386,2.2118;-1.3083,-5.249,1.0332; 0.1972711 0.0763502 0.0632713 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= 1.03D-06 NBF= 762 NBsUse= 761 1.00D-06 EigRej= 5.58D-07 NBFU= 761 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= 765 760 765 765 765 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.20759191370 -2150.20759191362 0.000000000075 -2150.20759191 2 2.143076280196e+03 -1.093102086268e+04 3.699812405853e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323354638 LenY= 11322728166 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 4.6174 268.51 0.0276 0.000 108 115 0.10996 109 115 0.11362 112 113 0.65591 112 115 -0.13363 -2150.03790508 2 Singlet-A 5.0107 247.44 0.0010 0.000 112 114 0.69074 3 Singlet-A 5.0786 244.13 0.1353 0.000 108 113 -0.10520 109 113 -0.13300 109 118 -0.10743 112 113 0.10154 112 115 0.55306 112 116 -0.30525 112 118 -0.10061 4 Singlet-A 5.1047 242.88 0.0442 0.000 108 115 0.12811 109 118 0.16805 110 113 0.13581 110 115 -0.14489 112 115 0.36219 112 116 0.49694 5 Singlet-A 5.1918 238.81 0.0180 0.000 111 113 0.69756 6 Singlet-A 5.2326 236.95 0.2091 0.000 111 114 0.62058 111 117 -0.27192 111 118 0.12452 7 Singlet-A 5.3119 233.41 0.0027 0.000 108 113 0.18658 108 115 0.10437 110 113 0.57072 110 115 -0.16917 112 116 -0.24621 8 Singlet-A 5.4156 228.94 0.0508 0.000 111 114 0.20301 111 117 0.42844 111 118 -0.19460 111 119 -0.41590 111 120 -0.19914 9 Singlet-A 5.4664 226.81 0.0026 0.000 108 113 -0.22308 108 115 -0.14967 109 115 -0.10740 110 115 -0.10497 112 117 0.28377 112 118 0.52542 10 Singlet-A 5.5335 224.06 0.0716 0.000 108 113 -0.14510 109 113 0.66789 PT28351.400S Tue Oct 8 13:58:34 2024 -101.57995 -101.57796 -24.70652 -19.20119 -19.18686 -19.14034 -14.33548 -10.33301 -10.30232 -10.30037 -10.28175 -10.26900 -10.25438 -10.23059 -10.23012 -10.21988 -10.21960 -10.21918 -10.21554 -10.20592 -10.20564 -10.20464 -10.19571 -10.19486 -10.19457 -10.19267 -10.19015 -10.18977 -10.18381 -9.49434 -9.49225 -7.25923 -7.25725 -7.24900 -7.24869 -7.24682 -7.24661 -1.24723 -1.14003 -1.10754 -1.05526 -0.93478 -0.93390 -0.91351 -0.89876 -0.87676 -0.85081 -0.83063 -0.79255 -0.78910 -0.77269 -0.77124 -0.75850 -0.74515 -0.71998 -0.68648 -0.67249 -0.64543 -0.63391 -0.62247 -0.61341 -0.58867 -0.58010 -0.57648 -0.56559 -0.55077 -0.53696 -0.53187 -0.52048 -0.51111 -0.50864 -0.50065 -0.50030 -0.48678 -0.48436 -0.47551 -0.46788 -0.46529 -0.46066 -0.45615 -0.44694 -0.44584 -0.43396 -0.42878 -0.42257 -0.41960 -0.41783 -0.41631 -0.41071 -0.40703 -0.39979 -0.39019 -0.38644 -0.38412 -0.37962 -0.37716 -0.37064 -0.36470 -0.36261 -0.35505 -0.35109 -0.34617 -0.34278 -0.33947 -0.32911 -0.31737 -0.30970 -0.28470 -0.27567 -0.27244 -0.25913 -0.24831 -0.05379 -0.04607 -0.04028 -0.03167 -0.02414 -0.02378 -0.02125 -0.01251 -0.00346 -0.00037 0.00303 0.00386 0.00919 0.01117 0.01411 0.01568 0.01841 0.02491 0.02844 0.03068 0.03650 0.03905 0.04041 0.04383 0.04750 0.05333 0.05694 0.05800 0.06178 0.06271 0.07071 0.07201 0.07359 0.07670 0.07983 0.08460 0.08559 0.08852 0.09056 0.09424 0.09709 0.09850 0.10118 0.10220 0.10398 0.10810 0.10973 0.11374 0.11486 0.11700 0.11916 0.12237 0.12456 0.12562 0.12888 0.13030 0.13084 0.13400 0.13725 0.13751 0.14070 0.14432 0.14597 0.14773 0.14951 0.15022 0.15427 0.15984 0.16083 0.16332 0.16597 0.16951 0.17295 0.17840 0.17875 0.18116 0.18201 0.18231 0.18448 0.18759 0.18917 0.19112 0.19662 0.19742 0.19996 0.20103 0.20364 0.20538 0.20900 0.21316 0.21356 0.21503 0.21720 0.21798 0.22023 0.22264 0.22341 0.22514 0.22651 0.23115 0.23281 0.23583 0.23780 0.23829 0.24084 0.24291 0.24574 0.24760 0.24825 0.25428 0.25640 0.25923 0.26107 0.26304 0.26558 0.26797 0.27068 0.27105 0.27287 0.27302 0.27839 0.28065 0.28709 0.28749 0.29024 0.29262 0.29401 0.29942 0.30124 0.30426 0.30705 0.30981 0.31386 0.31543 0.31957 0.32483 0.32636 0.32915 0.33074 0.33405 0.33674 0.33938 0.34487 0.34636 0.34999 0.35647 0.35852 0.36063 0.36626 0.37075 0.37185 0.37861 0.38392 0.38492 0.39086 0.39391 0.39666 0.39957 0.40369 0.40715 0.41706 0.42486 0.42706 0.43206 0.43603 0.44747 0.44947 0.45277 0.45872 0.46527 0.46879 0.47381 0.47860 0.48415 0.49034 0.49525 0.50465 0.50838 0.51679 0.52083 0.52662 0.53034 0.53172 0.53609 0.54450 0.54676 0.55338 0.55590 0.55755 0.56099 0.56444 0.57220 0.57618 0.57796 0.58254 0.58807 0.58947 0.59432 0.59683 0.60878 0.61266 0.61861 0.62477 0.62755 0.63132 0.63778 0.63979 0.64163 0.64852 0.65430 0.66003 0.66334 0.66719 0.67181 0.67360 0.67890 0.68135 0.68389 0.68932 0.69336 0.69500 0.69770 0.70053 0.70378 0.70908 0.71172 0.72072 0.72204 0.72367 0.73126 0.73311 0.73655 0.74239 0.74597 0.75153 0.75163 0.76226 0.76507 0.76790 0.77004 0.77584 0.78016 0.78680 0.78863 0.79401 0.79707 0.80266 0.80337 0.80874 0.82245 0.82648 0.83247 0.83435 0.83615 0.84247 0.84833 0.85015 0.85557 0.86091 0.87020 0.87861 0.88044 0.88295 0.89002 0.89708 0.90228 0.91420 0.91904 0.92728 0.92804 0.93164 0.93625 0.94071 0.94557 0.94714 0.95240 0.95432 0.95951 0.96591 0.97394 0.98491 0.98789 0.99235 0.99391 1.00273 1.01496 1.01711 1.02396 1.02703 1.03573 1.03739 1.04385 1.04988 1.05650 1.06079 1.06743 1.07563 1.08434 1.08962 1.09827 1.10368 1.10766 1.11802 1.12371 1.12788 1.14755 1.15166 1.15910 1.18581 1.18835 1.19862 1.20587 1.21234 1.22201 1.24108 1.24532 1.25908 1.26967 1.27252 1.28984 1.29846 1.31195 1.32158 1.33215 1.34471 1.35041 1.36171 1.37272 1.37869 1.39306 1.41152 1.41623 1.43318 1.43681 1.43898 1.44791 1.45130 1.46243 1.46377 1.46669 1.47656 1.48682 1.49232 1.49584 1.50213 1.50742 1.51292 1.51768 1.52140 1.53761 1.53970 1.55013 1.55925 1.56027 1.56443 1.56785 1.56986 1.57758 1.58045 1.59209 1.59877 1.60639 1.61653 1.62016 1.62589 1.63383 1.63902 1.64436 1.65134 1.65406 1.65660 1.67156 1.67889 1.68228 1.68415 1.69843 1.70319 1.70719 1.71711 1.72740 1.73020 1.73819 1.74053 1.74557 1.74920 1.76264 1.76638 1.78356 1.78521 1.79443 1.80566 1.81219 1.82093 1.82927 1.84106 1.84918 1.85889 1.86303 1.87891 1.88546 1.88654 1.90146 1.90619 1.91331 1.91427 1.92632 1.93689 1.94356 1.95414 1.96082 1.96242 1.96945 1.97344 1.97975 1.98712 1.99780 2.00208 2.00860 2.01500 2.01800 2.03049 2.03880 2.04866 2.06256 2.06736 2.07581 2.08073 2.08490 2.08823 2.10109 2.10869 2.11735 2.12373 2.13927 2.14141 2.16339 2.17342 2.17890 2.18982 2.20407 2.21355 2.22362 2.23932 2.24321 2.26010 2.27090 2.28333 2.29475 2.30834 2.31686 2.32180 2.33008 2.33325 2.33939 2.36442 2.38243 2.39470 2.39803 2.41816 2.42519 2.42750 2.45026 2.46272 2.47324 2.47965 2.49421 2.50758 2.51194 2.52756 2.54270 2.54734 2.55046 2.56142 2.58531 2.59464 2.60998 2.61423 2.61655 2.63301 2.64123 2.64666 2.65344 2.66800 2.67680 2.68360 2.69722 2.70512 2.71256 2.71688 2.72091 2.72882 2.73553 2.74174 2.74331 2.75225 2.75662 2.76120 2.77390 2.78398 2.78482 2.79602 2.80533 2.80881 2.81295 2.83057 2.83670 2.84095 2.85733 2.86251 2.86857 2.87365 2.87923 2.88328 2.90661 2.91603 2.92614 2.92831 2.93952 2.94837 2.95472 2.95845 2.97037 2.98589 3.00570 3.00924 3.03745 3.04275 3.05972 3.07567 3.08096 3.08342 3.09806 3.10641 3.11467 3.12825 3.14228 3.14986 3.15970 3.16222 3.17429 3.18188 3.18834 3.20209 3.21975 3.26339 3.28155 3.29603 3.31326 3.33636 3.35453 3.36002 3.37339 3.38657 3.40532 3.43914 3.44303 3.51825 3.52436 3.54315 3.55548 3.61034 3.62415 3.63050 3.64171 3.67611 3.69060 3.71346 3.75950 3.76656 3.77802 3.78339 3.80805 3.82321 3.83357 3.87655 3.88691 3.94346 3.97765 3.97830 3.98541 4.01986 4.02217 4.04537 4.07712 4.10834 4.12532 4.14359 4.15125 4.16623 4.17592 4.21633 4.25266 4.29116 4.32042 4.51816 4.53797 4.60794 4.83079 4.84222 4.87339 5.09704 5.13509 5.14853 5.29152 5.38121 5.44145 5.64235 5.87813 5.90490 6.33572 6.46428 6.75928 9.74447 9.78115 23.48516 23.55265 23.60424 23.75393 23.77639 23.85609 23.86395 23.90648 23.92949 23.93454 23.94594 23.97635 23.97992 23.98713 24.02931 24.06436 24.07343 24.08668 24.15830 24.16231 24.18430 24.34107 25.79116 25.85488 25.91172 26.04778 26.43237 26.52438 35.87051 49.90927 49.97920 50.01256 66.80050 215.73437 215.77410 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 0.396716 0.564251 -0.150681 0.213087 -0.194410 0.054807 -0.234078 0.217464 0.380055 0.005572 -0.633896 -0.413050 -0.689555 -0.691135 -0.685930 -0.104781 1.415143 -0.328961 0.907144 -0.430886 -1.383880 0.009945 -0.439913 -0.799231 0.724264 0.033870 -0.153417 -0.131618 -0.227550 0.188513 0.169109 0.155783 0.157210 0.146024 0.129889 0.158626 0.162331 0.146712 0.219779 0.177356 0.151432 0.144961 0.130595 0.133169 0.134993 0.134433 0.129742 -0.00000 0.8486 -2.3630 -2.6466 3.6481 -201.5516 -192.5066 -182.8571 4.4127 -11.2683 -16.9337 -9.2464 -0.2015 9.4480 4.4127 -11.2683 -16.9337 6.2379 -146.9645 -19.4804 8.7549 38.6188 14.4628 13.4913 -31.0998 -51.3749 38.1007 -15321.5960 -5884.9724 -1799.3604 45.5315 -205.3951 60.2162 -551.1056 73.4385 -107.1562 -3208.0172 -2710.1492 -1315.1540 -184.7834 65.5668 47.1277 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum Cyfluthrin_beta CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.2075919 RMSD=5.375e-10 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -4.9458633929 2.1155141894 -1.1528336346 0 -5.6483473902 3.8636334939 1.0899987245 0 4.5691410619 -3.636259266 0.8664449677 0 1.1734055908 1.6069702734 0.6575644019 0 -0.1138573577 0.5900023479 -0.9022278556 0 2.8292108049 -3.4085162942 -1.1434159394 0 3.9231846484 3.450243838 0.2550140385 0 -1.9750808739 0.1399845749 1.6087152939 0 -2.5303851755 1.2166457531 0.7020335789 0 -1.0792817812 1.3063167699 1.1782789795 0 -1.7649931508 -1.2378856052 1.009808677 0 -2.3651851294 0.1057211765 3.0752155543 0 -3.5044972248 2.2224579464 1.1570923016 0 -0.0043853289 1.1154595501 0.1809196582 0 -4.5482892791 2.6639670768 0.4552656622 0 2.3386425742 1.4168506362 -0.1974055131 0 2.9956153786 0.0793768815 0.0776687027 0 3.2172320638 2.5605743988 0.0636291066 0 2.6029001439 -1.0201575009 -0.6907968307 0 3.9215865312 -0.0766370406 1.1089110988 0 3.1247423316 -2.2842668454 -0.4265473576 0 4.4563019573 -1.3356239692 1.3709776795 0 4.0544012287 -2.4186314577 0.6102934032 0 1.6437802811 -3.4656670228 -1.8686951265 0 0.4114438058 -3.3062040315 -1.2401721431 0 1.7303734028 -3.7581872497 -3.2244324983 0 -0.7530343839 -3.4316212258 -1.9923755309 0 0.5568831028 -3.8901487609 -3.9660661032 0 -0.6848376352 -3.7239044934 -3.3548733701 0 -2.6172950685 0.91876795 -0.3360586406 0 -0.8453125836 2.0264611034 1.9523476284 0 -2.6868533886 -1.8198206252 1.1022553111 0 -1.4880607059 -1.1923965027 -0.042219008 0 -0.9768165367 -1.7706527392 1.5516281548 0 -2.446487681 1.0995948491 3.5178822074 0 -3.3290102622 -0.397689719 3.1969574808 0 -1.6182998387 -0.4517263413 3.6474606447 0 -3.3775333663 2.6501200575 2.1446623208 0 2.0106693953 1.4648855424 -1.2384831526 0 1.8717600295 -0.8987659802 -1.478690526 0 4.2349360423 0.7748215353 1.7004292456 0 5.1817742754 -1.4926770357 2.1591978172 0 0.37343822 -3.0812321454 -0.1819503319 0 2.7068412713 -3.8813320576 -3.6762326772 0 -1.7155025298 -3.3053267936 -1.5104718342 0 0.6165805738 -4.1190901857 -5.023801047 0 -1.5944419791 -3.8220031156 -3.9354326658 Gaussian 16 8-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 geom=checkguess=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:-4.9459,2.1155,-1.1528;-5.6483,3.8636,1.09;4.5691,-3.6363,.8664;1.1734,1.607,.6576;-.1139,.59,-.9022;2.8292,-3.4085,-1.1434;3.9232,3.4502,.255;-1.9751,.14,1.6087;-2.5304,1.2166,.702;-1.0793,1.3063,1.1783;-1.765,-1.2379,1.0098;-2.3652,.1057,3.0752;-3.5045,2.2225,1.1571;-.0044,1.1155,.1809;-4.5483,2.664,.4553;2.3386,1.4169,-.1974;2.9956,.0794,.0777;3.2172,2.5606,.0636;2.6029,-1.0202,-.6908;3.9216,-.0766,1.1089;3.1247,-2.2843,-.4265;4.4563,-1.3356,1.371;4.0544,-2.4186,.6103;1.6438,-3.4657,-1.8687;.4114,-3.3062,-1.2402;1.7304,-3.7582,-3.2244;-.753,-3.4316,-1.9924;.5569,-3.8901,-3.9661;-.6848,-3.7239,-3.3549;-2.6173,.9188,-.3361;-.8453,2.0265,1.9523;-2.6869,-1.8198,1.1023;-1.4881,-1.1924,-.0422;-.9768,-1.7707,1.5516;-2.4465,1.0996,3.5179;-3.329,-.3977,3.197;-1.6183,-.4517,3.6475;-3.3775,2.6501,2.1447;2.0107,1.4649,-1.2385;1.8718,-.8988,-1.4787;4.2349,.7748,1.7004;5.1818,-1.4927,2.1592;.3734,-3.0812,-.182;2.7068,-3.8813,-3.6762;-1.7155,-3.3053,-1.5105;.6166,-4.1191,-5.0238;-1.5944,-3.822,-3.9354; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Cyfluthrin_beta CONF35 gas 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 2937.9789432397 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 -0.0543585230 0.000000 2.929113 0.000000 11.300252 12.676570 0.000000 6.401688 7.198322 6.250289 0.000000 5.073290 6.731731 6.551333 2.263674 0.000000 9.537651 11.390404 2.668101 5.580352 4.970712 0.000000 9.078742 9.616773 7.142103 3.334815 5.081132 7.084841 0.000000 4.511587 5.256188 7.591958 3.601347 3.157769 6.576268 6.897816 0.000000 3.175379 4.108376 8.601220 3.724567 2.967481 7.315947 6.843782 1.513154 0.000000 4.586866 5.236795 7.512056 2.331552 2.402844 6.549522 5.520282 1.532339 1.529886 0.000000 5.102965 6.411893 6.774511 4.105054 3.118222 5.518580 7.409699 1.517021 2.589455 2.640369 0.000000 5.345612 5.370488 8.183273 4.540970 4.595983 7.558338 7.660481 1.517886 2.625536 2.587150 2.536023 0.000000 2.724836 2.700750 9.979613 4.744589 4.289773 8.781575 7.582326 2.622932 1.472288 2.592573 3.875764 3.075354 0.000000 5.215095 6.342964 6.630680 1.362338 1.208842 5.499954 4.569739 2.621792 2.581177 1.478700 3.053691 3.869095 3.798571 0.000000 1.744950 1.747059 11.090061 5.822024 5.080187 9.688052 8.510241 3.784486 2.495510 3.794730 4.824802 4.263180 1.333039 4.808347 0.000000 7.380041 8.451992 5.625017 1.457702 2.682389 4.941635 2.617278 4.847749 4.955452 3.686046 5.034364 5.878359 6.051938 2.392435 7.029304 0.000000 8.290180 9.490179 4.111460 2.447503 3.299963 3.699208 3.500654 5.201500 5.676257 4.395624 5.026675 6.142000 6.928883 3.175552 7.983307 1.515294 0.000000 8.265228 9.019418 6.393193 2.332241 3.989009 6.102259 1.151742 5.933520 5.937071 4.612552 6.336097 6.801422 6.818477 3.532836 7.776078 1.465661 2.491115 0.000000 8.187170 9.752217 3.624237 3.280752 3.165137 2.441380 4.756280 5.252770 5.770085 4.739661 4.692330 6.335008 7.157482 3.481191 8.125623 2.500455 1.397763 3.710553 0.000000 9.410244 10.349383 3.626159 3.254343 4.557839 4.167455 3.628778 5.921775 6.592880 5.189032 5.804783 6.589621 7.773987 4.206604 8.926195 2.538244 1.394713 2.922946 2.422419 0.000000 9.220642 10.819598 2.363472 4.486061 4.356171 1.365715 5.829807 6.002290 6.746151 5.756872 5.202648 6.936403 8.171004 4.660321 9.172678 3.790611 2.420273 4.870453 1.392882 2.804679 0.000000 10.328635 11.367285 2.358009 4.466008 5.455443 3.642318 4.943088 6.602774 7.468291 6.136748 6.232536 7.177366 8.722386 5.227024 9.895348 3.810567 2.410079 4.292414 2.790257 1.392712 2.429829 0.000000 10.230926 11.568937 1.346547 4.950539 5.358542 2.357214 5.881083 6.625558 7.522172 6.368088 5.951397 7.325250 8.886824 5.398880 9.993154 4.278683 2.764916 5.078601 2.399046 2.398165 1.399056 1.383138 0.000000 8.665186 10.753959 4.008470 5.686377 4.524578 1.390878 7.585226 6.179746 6.779112 6.282591 4.986836 7.298553 8.247116 5.282432 9.017479 5.207209 4.264168 6.521136 2.878866 5.053718 2.380913 4.789869 3.612860 0.000000 7.622558 9.672504 4.672603 5.321773 3.945956 2.421864 7.759993 5.068321 5.734343 5.417243 3.751964 6.162262 7.186625 4.662995 7.944583 5.206602 4.458341 6.632604 3.214079 5.316897 3.011367 5.202131 4.181285 1.392524 0.000000 9.130390 11.452161 4.980838 6.645677 5.263134 2.379148 8.299184 7.230868 7.636764 7.275110 6.041383 8.449198 9.075778 6.193403 9.705970 6.026102 5.218391 7.276596 3.831112 6.093693 3.456135 5.866625 4.679812 1.389637 2.425109 0.000000 7.003953 9.310524 6.044856 6.010055 4.215498 3.681541 8.618460 5.217051 5.659081 5.710302 3.853524 6.386885 7.032660 5.095059 7.586244 6.023957 5.537560 7.476401 4.332616 6.536511 4.336518 6.545421 5.559809 2.400245 1.391959 2.791402 0.000000 8.617568 11.144048 6.286162 7.209464 5.468889 3.655516 9.112127 7.330144 7.576393 7.492968 6.097945 8.607271 8.950169 6.524464 9.411025 6.748460 6.168982 8.057774 4.811489 7.184671 4.658428 7.086261 5.944835 2.400103 2.791530 1.394458 2.412796 0.000000 7.556727 10.097725 6.740289 6.926106 4.995126 4.163958 9.259242 6.421182 6.653839 6.782933 5.137847 7.670440 7.979194 6.031939 8.381427 6.748215 6.308172 8.149048 5.021630 7.378826 5.016029 7.380303 6.315589 2.774504 2.418319 2.418974 1.395163 1.393938 0.000000 2.742545 4.460174 8.592971 3.978734 2.587631 7.002974 7.038154 2.191139 1.083476 2.192920 2.681218 3.515878 2.171689 2.670815 2.720414 4.982833 5.690388 6.074289 5.579938 6.770210 6.575607 7.617876 7.519664 6.303095 5.276464 7.008483 5.014453 6.810143 5.865325 0.000000 5.144375 5.214211 7.909608 2.434678 3.278268 7.254299 5.258010 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0 0 0 0 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:5.1124,-1.6437,1.1135;6.9795,.3191,-.0005;-5.5743,.6924,-1.7206;.06,2.2392,.4993;.3336,.0579,1.0388;-4.3138,-1.144,-.2517;-1.2577,4.7146,2.3041;1.9933,.089,-1.6475;2.9052,.0275,-.4416;1.8291,1.1122,-.5187;.978,-1.026,-1.8131;2.5133,.6303,-2.9668;4.3254,.4128,-.4915;.6912,1.0344,.4224;5.3229,-.2218,.1243;-1.1309,2.2851,1.3387;-2.3628,1.8957,.5471;-1.1908,3.6483,1.8738;-2.7543,.5539,.5517;-3.0584,2.8297,-.2204;-3.8364,.1351,-.2189;-4.1486,2.4201,-.9841;-4.5223,1.0884,-.9793;-3.4757,-2.1965,.101;-2.2798,-2.4177,-.5774;-3.9078,-3.0577,1.1022;-1.5003,-3.5183,-.2332;-3.1229,-4.1619,1.4325;-1.9182,-4.3928,.7703;2.6602,-.7626,.2581;2.1447,2.1212,-.7528;1.4331,-1.8544,-2.3641;.6188,-1.4021,-.8565;.1174,-.6725,-2.3903;3.1893,1.4777,-2.8429;3.0503,-.1531,-3.51;1.6778,.9615,-3.5899;4.6009,1.2836,-1.0747;-.9886,1.5936,2.1726;-2.2021,-.171,1.1347;-2.7634,3.8719,-.2192;-4.7155,3.1185,-1.5867;-1.9687,-1.7319,-1.3551;-4.8468,-2.856,1.6027;-.5667,-3.6947,-.7546;-3.4539,-4.8386,2.2118;-1.3083,-5.249,1.0332; 0.1972711 0.0763502 0.0632713 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= 1.13D-06 NBF= 1309 NBsUse= 1304 1.00D-06 EigRej= 8.92D-07 NBFU= 1304 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= 1414 1407 1414 1414 1414 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -2150.21265165607 -2150.30354591120 -0.090894255128 -2150.30310971027 0.000436200930 -2150.30418885179 -0.001079141526 -2150.30423871184 -0.000049860042 -2150.30424649371 -0.000007781875 -2150.30424882010 -0.000002326385 -2150.30424904451 -0.000000224413 -2150.30424907527 -0.000000030761 -2150.30424907650 -0.000000001227 -2150.30424907703 -0.000000000538 -2150.30424907719 -0.000000000159 -2150.30424907694 0.000000000253 -2150.30424908 13 2.142648231935e+03 -1.093122386623e+04 3.700346800497e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11320197082 LenY= 11317996310 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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1.11844 1.12223 1.12673 1.13106 1.13301 1.13541 1.13831 1.14325 1.14706 1.14864 1.15204 1.15750 1.16059 1.16528 1.16866 1.17109 1.17352 1.17481 1.18176 1.18425 1.18509 1.19127 1.19756 1.19941 1.20221 1.20545 1.20873 1.21263 1.21741 1.22007 1.22157 1.22240 1.22955 1.23370 1.23437 1.23802 1.24616 1.24734 1.25006 1.25081 1.25374 1.26084 1.26378 1.26687 1.27772 1.27950 1.28314 1.28660 1.28754 1.29200 1.29579 1.30257 1.30371 1.30763 1.31042 1.31426 1.31775 1.32119 1.32496 1.32791 1.32888 1.33030 1.33334 1.34163 1.34836 1.35080 1.35470 1.35790 1.35875 1.36292 1.36746 1.36867 1.37371 1.37907 1.37950 1.38369 1.38846 1.39095 1.39226 1.39881 1.39913 1.40695 1.41063 1.41182 1.41393 1.41647 1.42336 1.42486 1.42849 1.43374 1.43701 1.44282 1.44958 1.45407 1.45792 1.46231 1.46476 1.47575 1.47721 1.48204 1.48766 1.48836 1.49249 1.49950 1.50044 1.50496 1.51028 1.51420 1.51863 1.53010 1.53326 1.53668 1.53823 1.54492 1.54633 1.55076 1.55480 1.55749 1.56406 1.56990 1.57294 1.57967 1.58291 1.58726 1.58847 1.59306 1.59826 1.59904 1.60322 1.60792 1.61188 1.62428 1.62747 1.63821 1.64440 1.64895 1.65101 1.65352 1.66978 1.67373 1.68139 1.69181 1.69446 1.70328 1.70999 1.71880 1.72853 1.73202 1.73688 1.74430 1.74893 1.75082 1.76424 1.77010 1.77274 1.77732 1.78491 1.79546 1.80638 1.81184 1.81750 1.82754 1.83259 1.83424 1.83978 1.84270 1.84463 1.85817 1.86943 1.87647 1.87905 1.88505 1.89610 1.90357 1.90828 1.91346 1.92684 1.93062 1.93450 1.93821 1.94732 1.94875 1.95355 1.97609 1.97847 1.98478 1.99651 2.00017 2.00890 2.01533 2.02439 2.02982 2.03622 2.03790 2.04838 2.05902 2.06269 2.06450 2.06858 2.07114 2.07966 2.08741 2.09213 2.09550 2.09852 2.10727 2.11268 2.11721 2.12328 2.12494 2.13539 2.13652 2.14968 2.15452 2.16244 2.16982 2.17704 2.18261 2.18800 2.19790 2.20649 2.21175 2.21505 2.21876 2.22590 2.23946 2.24408 2.25170 2.26102 2.26198 2.28199 2.29045 2.29969 2.30809 2.31264 2.31564 2.33149 2.34580 2.35774 2.36344 2.36577 2.37154 2.37710 2.37972 2.38951 2.39208 2.40517 2.40970 2.41434 2.42185 2.42467 2.43286 2.44138 2.44800 2.46341 2.47351 2.47562 2.48101 2.49566 2.50332 2.51434 2.52681 2.53088 2.53655 2.55306 2.56919 2.57367 2.58819 2.61024 2.61206 2.63091 2.63401 2.64750 2.65694 2.66091 2.69046 2.69093 2.70859 2.73456 2.73722 2.75482 2.75620 2.77118 2.77497 2.78097 2.78372 2.78900 2.79072 2.79811 2.80837 2.81000 2.81358 2.81882 2.82396 2.82864 2.83435 2.83751 2.84254 2.84747 2.85165 2.85587 2.86065 2.86440 2.86904 2.87763 2.88523 2.89323 2.90006 2.90438 2.91129 2.91305 2.91503 2.91754 2.92394 2.93261 2.93586 2.94298 2.95094 2.95788 2.96053 2.96853 2.97714 2.98207 2.98638 2.98750 2.99836 3.00414 3.00779 3.01891 3.02320 3.03031 3.03175 3.03686 3.03946 3.04667 3.04785 3.05498 3.05927 3.06528 3.07128 3.08289 3.08853 3.09661 3.10935 3.11252 3.11581 3.12172 3.12728 3.13523 3.14546 3.14997 3.16091 3.17278 3.17465 3.17754 3.18830 3.19941 3.20454 3.20559 3.21857 3.22264 3.22845 3.23530 3.24277 3.24804 3.24915 3.25111 3.25370 3.25557 3.26915 3.27368 3.27784 3.28468 3.29272 3.29681 3.30198 3.30559 3.31359 3.31895 3.32322 3.32833 3.33582 3.33903 3.35425 3.35941 3.36846 3.37180 3.38412 3.38904 3.39483 3.39743 3.40348 3.40993 3.41488 3.42396 3.43161 3.44087 3.44259 3.45118 3.45488 3.46695 3.46933 3.47956 3.49321 3.49477 3.50135 3.50925 3.51719 3.52603 3.53382 3.54385 3.55126 3.55913 3.56234 3.57904 3.58292 3.58828 3.59202 3.59484 3.59797 3.61544 3.61863 3.62194 3.63553 3.65328 3.66050 3.66282 3.66653 3.67092 3.67459 3.67830 3.68455 3.69264 3.69344 3.70328 3.70636 3.70903 3.71445 3.72132 3.73814 3.74867 3.75596 3.76393 3.77565 3.78363 3.78577 3.79176 3.79741 3.80305 3.81268 3.82245 3.83072 3.83117 3.84612 3.86722 3.87347 3.88542 3.89622 3.91216 3.92455 3.93831 3.94969 3.95708 3.97090 3.98342 4.00229 4.01209 4.02188 4.02845 4.03848 4.05230 4.06395 4.09512 4.11829 4.14038 4.14350 4.15738 4.16222 4.17471 4.17943 4.18607 4.18953 4.19970 4.20033 4.20943 4.22398 4.23458 4.25089 4.26077 4.27730 4.28479 4.28591 4.29750 4.30834 4.31686 4.32127 4.32505 4.33205 4.33386 4.34095 4.34383 4.35350 4.35544 4.36016 4.36156 4.36635 4.37208 4.38100 4.38168 4.38732 4.39348 4.40019 4.40812 4.42587 4.42747 4.43485 4.44674 4.45882 4.46658 4.47268 4.48165 4.48700 4.49313 4.50213 4.50399 4.51434 4.52080 4.52548 4.54355 4.54981 4.55522 4.55712 4.56325 4.57225 4.58000 4.58825 4.59433 4.59486 4.61169 4.62456 4.63069 4.64689 4.66451 4.68162 4.70129 4.70855 4.71690 4.72036 4.72324 4.72923 4.73704 4.75537 4.76741 4.77018 4.78131 4.79201 4.80961 4.81898 4.82801 4.85433 4.86468 4.88017 4.88540 4.90954 4.92335 4.95720 4.97291 4.97908 4.99463 5.00984 5.07394 5.10753 5.12414 5.14328 5.16170 5.16528 5.16947 5.17075 5.19095 5.20632 5.21521 5.23667 5.24449 5.25450 5.25884 5.27775 5.29478 5.31337 5.31503 5.33683 5.34014 5.36454 5.38805 5.41568 5.42851 5.47110 5.48189 5.49536 5.51205 5.51612 5.53969 5.54995 5.58787 5.59752 5.61455 5.63424 5.66537 5.68311 5.68684 5.69865 5.71314 5.73944 5.76058 5.77432 5.77898 5.81233 5.81647 5.82422 5.84005 5.84127 5.85953 5.87488 5.89242 5.90354 5.92478 5.93061 5.96173 5.97146 5.98001 6.00011 6.00659 6.00992 6.09039 6.13111 6.19264 6.22896 6.27174 6.36287 6.44982 6.47387 6.48036 6.54288 6.60319 6.62257 6.65361 6.67355 6.74500 6.75268 6.76346 6.79290 6.90049 6.92617 6.92958 6.93964 7.02845 7.04965 7.06744 7.07991 7.08452 7.11142 7.11875 7.14291 7.14696 7.16010 7.16300 7.18056 7.19486 7.20504 7.20940 7.21831 7.22288 7.25591 7.26262 7.27119 7.27901 7.28894 7.29136 7.29929 7.30542 7.31630 7.32042 7.32947 7.33941 7.34358 7.36176 7.36811 7.38163 7.39338 7.42237 7.44159 7.44464 7.44881 7.45535 7.46949 7.47539 7.47697 7.48511 7.49844 7.50685 7.52891 7.54427 7.55078 7.56111 7.58544 7.61397 7.61723 7.62788 7.63570 7.65079 7.65762 7.66737 7.68850 7.69017 7.70247 7.72512 7.73618 7.74039 7.77252 7.79758 7.81891 7.85301 7.85552 7.88325 7.89839 7.90263 7.92861 7.93809 7.94458 7.95102 7.95651 7.96348 7.98668 8.00756 8.00950 8.03725 8.04846 8.08090 8.10559 8.11398 8.15135 8.16207 8.19223 8.20389 8.25443 8.26570 8.27380 8.28453 8.28483 8.29698 8.33619 8.35141 8.38456 8.43125 8.45300 8.46077 8.50284 8.51705 8.56094 8.59627 8.66751 8.67611 8.72273 8.81068 8.96727 9.01660 9.36843 9.38499 9.99884 10.03921 10.20185 10.20784 10.89297 10.90654 11.17109 14.42681 14.45231 14.45693 14.46514 14.49162 14.50395 14.58578 14.62398 14.70786 14.80087 14.95285 15.06241 15.08661 15.11603 15.21922 19.32994 19.35543 19.38878 19.49139 19.75290 23.95124 24.05245 24.10006 24.31009 24.42947 24.56036 24.61383 24.64823 24.73373 24.95604 24.96098 24.96513 24.98819 25.15489 25.23803 25.35641 25.38432 25.39796 25.40875 25.68361 25.78132 25.80328 25.86121 26.03365 26.55939 26.61672 27.67630 28.24232 37.02330 50.22958 50.28929 50.50211 67.03336 216.01451 216.05387 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 -0.299578 -0.294001 -0.517647 -0.476085 -0.637864 -0.796685 -1.074501 0.372409 0.444977 -0.098997 -0.654165 -0.444213 0.229865 0.458433 -0.356775 0.442532 0.678101 0.537113 -0.516992 -0.163948 0.515902 -0.194351 0.167410 0.548997 0.208681 -0.382107 0.046052 -0.031259 -0.564250 0.182679 0.128767 0.144326 0.230499 0.157908 0.148915 0.151417 0.148487 0.161179 0.196481 0.180657 0.156901 0.150307 0.150767 0.146545 0.147172 0.135023 0.134917 -0.00000 0.7622 -2.4207 -2.6952 3.7020 -199.4018 -192.5757 -182.3845 4.6157 -10.4599 -16.7243 -7.9478 -1.1217 9.0695 4.6157 -10.4599 -16.7243 1.4139 -145.9692 -19.6016 10.5407 35.3495 13.2670 13.5232 -31.0476 -52.2566 37.0181 -15196.7783 -5892.2754 -1796.4491 38.8625 -177.0338 63.0423 -543.7794 78.2838 -106.6284 -3201.8462 -2696.4721 -1315.9775 -178.0407 69.1096 45.7829 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2024-10-08T00:00:00.000 0 Single Point Cyfluthrin_beta CONF35 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2150.3042491 RMSD=2.275e-09 Dipole=-0.9568059,-1.0101977,0.430556 Quadrupole=-7.1122999,-10.6786887,17.7909886,-0.3317326,-3.073996,4.1559976 PG=C01 [X(C22H18Cl2F1N1O3)] 0 -4.9458633929 2.1155141894 -1.1528336346 0 -5.6483473902 3.8636334939 1.0899987245 0 4.5691410619 -3.636259266 0.8664449677 0 1.1734055908 1.6069702734 0.6575644019 0 -0.1138573577 0.5900023479 -0.9022278556 0 2.8292108049 -3.4085162942 -1.1434159394 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