Gaussian 16 GINC-FUENLABRADA APULGAR Optimization Allethrin CONF2 gas EM64L-G16RevC.01 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 276.20149999999984 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3884,.7205,-.1169;-.7424,.2537,1.7634;4.6077,2.3517,-.7964;-2.4234,-1.4851,-.2463;-3.1707,-.2401,.1281;-1.7463,-.1313,-.3723;-2.0283,-2.4429,.8511;-2.7454,-2.1869,-1.5442;-4.2694,.3123,-.686;-.6828,.2912,.5618;-5.4526,.745,-.2445;1.5444,1.1427,.6092;-6.4686,1.3007,-1.1979;-5.8887,.7321,1.1891;2.2636,2.2447,-.1588;2.5475,.0175,.7086;3.7473,.3741,.2312;3.6885,1.7435,-.311;2.1654,-1.2915,1.2969;4.9992,-.4415,.1644;5.0058,-1.3317,-1.0428;5.1179,-2.6521,-1.0068;-3.2567,-.0889,1.1984;-1.6111,.2173,-1.3903;-1.1288,-2.9996,.5779;-1.8419,-1.9496,1.8016;-2.8271,-3.1707,1.0051;-1.9108,-2.8184,-1.853;-3.6212,-2.8269,-1.4237;-2.9529,-1.4987,-2.3622;-4.0838,.3797,-1.754;1.2466,1.4677,1.6095;-6.1124,1.2975,-2.2274;-7.3981,.7269,-1.1626;-6.729,2.3298,-.9376;-6.0987,1.7466,1.5371;-6.8182,.1686,1.3007;-5.159,.2949,1.8667;2.2471,3.2088,.3503;1.821,2.3945,-1.1453;1.662,-1.1604,2.2552;3.0264,-1.942,1.4335;1.4648,-1.8149,.6419;5.853,.24,.1166;5.1192,-1.0402,1.07;4.9078,-.8288,-1.9998;5.1168,-3.2458,-1.9104;5.2189,-3.1916,-.0725; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6710938/Gau-2447303.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6710938/" 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 Allethrin CONF2 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 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3388 1.429 1.2037 1.2044 1.4994 1.5189 1.5092 1.5103 1.5136 1.4748 1.0843 1.4772 1.0845 1.0925 1.087 1.0916 1.0912 1.0914 1.0889 1.3349 1.0861 1.5 1.4986 1.5237 1.5107 1.0932 1.0893 1.0929 1.093 1.0929 1.0927 1.0874 1.5181 1.0904 1.0916 1.3396 1.485 1.474 1.4956 1.0904 1.0878 1.0927 1.4998 1.0935 1.0922 1.3257 1.0855 1.0813 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 118.9754 118.4169 119.6133 120.6144 115.9683 112.6929 122.9854 113.6863 119.4498 113.0121 115.6906 121.5609 114.8346 119.275 116.7905 114.3231 110.9289 113.1199 109.5184 107.9817 107.3405 107.7381 110.4309 110.4028 113.1112 107.7959 107.3934 107.5003 126.8122 116.0193 117.1653 123.7596 110.3146 125.9229 120.6774 124.8556 114.4669 109.8428 110.5201 109.4137 104.9802 112.0179 110.0038 112.2223 111.1601 111.026 107.8859 107.802 106.4942 110.6416 110.4667 113.8434 106.4286 107.6773 107.4509 104.7576 113.3839 111.3081 110.6699 109.5973 107.1278 111.8961 120.779 127.3205 110.0385 128.3454 121.5753 126.1556 125.9419 107.9008 111.1608 111.9143 110.4773 109.0785 106.7626 107.2377 111.3036 108.4003 110.7231 109.3433 109.9746 106.9763 124.7236 115.7366 119.5396 121.6081 121.8188 116.5727 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 1.0273 -178.3947 -148.3761 96.2525 -25.0252 -141.2103 6.9021 3.0905 151.2028 0.2523 145.0295 -141.6373 3.1399 -152.0703 -30.5591 89.6273 -81.7395 39.7717 159.958 61.2884 -177.2004 -57.014 158.8462 -82.041 38.4612 89.8967 -150.9905 -30.4883 -54.9531 64.1597 -175.338 135.0811 -9.2135 -6.2425 -150.5371 134.0783 -46.5987 -153.7899 25.533 -13.4542 165.8687 128.9964 -50.4103 -161.0752 19.5181 -15.9455 164.6479 179.174 -0.6901 -0.1421 179.9938 -0.1673 120.7559 -120.8882 179.7101 -59.3666 58.9893 119.2308 -123.1768 -2.1854 -60.6408 56.9516 177.9431 -125.2046 114.0255 -6.8423 -6.3668 -127.1367 111.9955 112.9858 -7.7841 -128.6519 124.4353 -56.276 6.0539 -174.6574 -114.6374 64.6513 -175.5192 4.9284 -52.9686 127.479 64.9645 -114.5879 -3.0019 179.3226 177.7666 0.0911 -49.2587 -171.5021 69.0792 129.9113 7.668 -111.7508 179.1021 -1.3442 -3.0376 176.516 82.7205 -156.988 -39.9327 -94.7162 25.5754 142.6306 -122.0042 57.8555 118.2623 -61.878 1.0786 -179.0616 179.9996 -0.2281 0.1448 179.9171 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 662 A 640 A 1000 662 1780.7993391658 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.52D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.99D-07 NBFU= 639 Berny optimization. local minimum Step number 16 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00045 0.00109 0.00210 0.00639 0.00655 0.00763 0.00768 0.00850 0.00865 0.01030 0.01064 0.01275 0.01338 0.01389 0.01596 0.01737 0.01853 0.02056 0.02091 0.02276 0.02456 0.02594 0.02927 0.02953 0.03073 0.03081 0.04127 0.04399 0.04522 0.04749 0.05130 0.05233 0.05532 0.05597 0.05704 0.05840 0.05932 0.06316 0.06572 0.06900 0.07056 0.07164 0.07312 0.07382 0.07410 0.07542 0.08348 0.09527 0.09864 0.09931 0.10503 0.12280 0.13215 0.14147 0.15172 0.15964 0.15988 0.15994 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16002 0.16003 0.16007 0.16019 0.16029 0.16059 0.16097 0.16572 0.18593 0.18775 0.21622 0.21942 0.22029 0.22429 0.23285 0.24554 0.24786 0.24851 0.25003 0.25013 0.25059 0.25248 0.26610 0.28417 0.28700 0.29604 0.30272 0.30773 0.31463 0.31586 0.31766 0.32401 0.32623 0.32660 0.33053 0.34146 0.34405 0.34424 0.34473 0.34480 0.34491 0.34504 0.34522 0.34529 0.34552 0.34568 0.34642 0.34660 0.34702 0.34731 0.34774 0.34825 0.34920 0.35016 0.35090 0.35192 0.35219 0.35269 0.35342 0.35477 0.35517 0.35565 0.35843 0.36011 0.37836 0.40905 0.55421 0.56094 0.59532 0.61241 1.02109 1.02951 -5.49334341e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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0.04032 -3.10815 3.14139 -0.00811 0.00696 3.14065 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000048 0.000005 0.001749 0.000442 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.598258e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3591 1.453 1.2117 1.2134 1.5102 1.5349 1.5175 1.5182 1.5323 1.4785 1.0836 1.4782 1.0831 1.0955 1.0893 1.0945 1.0942 1.0946 1.0907 1.341 1.087 1.5084 1.5071 1.5281 1.5175 1.0921 1.092 1.0965 1.0965 1.0962 1.0963 1.0894 1.5271 1.091 1.0924 1.3472 1.4903 1.4808 1.5037 1.0936 1.0898 1.0954 1.5091 1.0959 1.0934 1.3305 1.0878 1.0842 1.0863 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.8259 117.9374 120.0132 119.9102 115.9226 113.1001 123.6989 113.0322 119.779 111.745 116.1082 121.3799 115.3947 118.7164 117.3374 114.2117 110.6193 112.2302 109.4617 108.2383 107.6788 108.4814 110.1124 110.1357 112.8912 107.9493 107.7608 107.8292 126.962 115.7476 117.2896 123.3825 110.4363 126.1781 120.8315 124.9197 114.2488 109.7186 110.7817 107.8421 105.2797 113.053 110.1871 112.1641 110.814 110.7657 108.1737 108.1599 106.5485 110.2838 110.2426 113.7171 106.5169 107.9016 107.8865 104.4037 114.1608 110.4275 110.7753 109.0251 107.955 111.5942 120.3034 128.099 110.0334 128.8615 121.0887 125.9325 126.1286 107.9387 110.5909 112.0819 109.7713 109.865 106.3343 108.0005 111.6459 107.4684 110.71 109.0053 110.0673 107.8182 124.8474 115.3718 119.7797 121.5849 121.6158 116.7978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 -0.0695 -179.462 -149.5817 94.6045 -26.0528 -141.6157 7.5092 3.3892 152.5141 -0.2945 144.9202 -141.8188 3.3959 -153.5519 -32.553 87.9529 -83.4046 37.5944 158.1002 59.1245 -179.8766 -59.3708 157.9389 -83.1259 37.4585 88.618 -152.4468 -31.8624 -55.4854 63.4497 -175.9659 134.4048 -9.6558 -6.3185 -150.3791 142.0163 -38.3033 -145.3462 34.3343 -6.2532 173.4272 130.5536 -48.818 -160.1718 20.4566 -15.0382 165.5902 179.7898 -0.2188 0.1137 -179.895 0.0837 121.0915 -120.8725 -179.9086 -58.9007 59.1353 121.615 -121.0404 0.2623 -58.3931 58.9514 -179.7459 -127.7783 111.1182 -10.7263 -8.5272 -129.6308 108.5248 111.8067 -9.2968 -131.1413 126.0121 -54.6049 7.4717 -173.1453 -114.7329 64.6502 -172.9827 7.1533 -49.6567 130.4793 69.0007 -110.8633 -2.9668 178.5192 177.7101 -0.8039 -51.7515 -174.7178 65.2685 127.5195 4.5532 -115.4605 177.3283 -2.8081 -4.0229 175.8408 87.2256 -153.2899 -35.7782 -91.1441 28.3404 145.8521 -121.0652 58.5411 120.3628 -60.031 2.3039 -178.0898 179.9879 -0.4648 0.3978 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0486250279 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3884,.7205,-.1169;-.7424,.2537,1.7634;4.6077,2.3517,-.7964;-2.4234,-1.4851,-.2463;-3.1707,-.2401,.1281;-1.7463,-.1313,-.3723;-2.0283,-2.4429,.8511;-2.7454,-2.1869,-1.5442;-4.2694,.3123,-.686;-.6828,.2912,.5618;-5.4526,.745,-.2445;1.5444,1.1427,.6092;-6.4686,1.3007,-1.1979;-5.8887,.7321,1.1891;2.2636,2.2447,-.1588;2.5475,.0175,.7086;3.7473,.3741,.2312;3.6885,1.7435,-.311;2.1654,-1.2915,1.2969;4.9992,-.4415,.1644;5.0058,-1.3316,-1.0428;5.1179,-2.6521,-1.0068;-3.2567,-.0889,1.1984;-1.6111,.2173,-1.3903;-1.1288,-2.9996,.5779;-1.8419,-1.9496,1.8016;-2.8271,-3.1707,1.0051;-1.9108,-2.8184,-1.853;-3.6212,-2.8269,-1.4237;-2.9529,-1.4987,-2.3622;-4.0837,.3797,-1.754;1.2466,1.4677,1.6095;-6.1124,1.2975,-2.2274;-7.3981,.7269,-1.1626;-6.729,2.3298,-.9376;-6.0987,1.7466,1.5371;-6.8183,.1686,1.3007;-5.1591,.2949,1.8667;2.2471,3.2088,.3503;1.821,2.3945,-1.1453;1.662,-1.1604,2.2552;3.0264,-1.942,1.4335;1.4648,-1.8149,.6419;5.853,.24,.1165;5.1192,-1.0402,1.07;4.9078,-.8288,-1.9998;5.1168,-3.2458,-1.9104;5.2189,-3.1916,-.0725; 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4195,-.7144,-.2296;.6882,-.2815,1.6973;-4.6553,-2.5032,-.8052;2.3673,1.591,-.2043;3.1387,.333,.1163;1.707,.222,-.4183;1.9285,2.4702,.9522;2.6868,2.3778,-1.4628;4.2673,-.1671,-.6974;.6473,-.2713,.4863;5.3917,-.7436,-.2487;-1.564,-1.2261,.5049;6.4579,-1.2094,-1.2086;5.7164,-.987,1.2028;-2.2669,-2.303,-.3205;-2.6021,-.1383,.7101;-3.8149,-.52,.2647;-3.7291,-1.8636,-.3519;-2.2222,1.1525,1.3507;-5.1148,.2349,.3035;-5.2793,1.1226,-.9058;-5.4417,2.4425,-.8636;3.1877,.1249,1.1787;1.5839,-.0777,-1.4518;1.0352,3.0443,.683;1.7051,1.8919,1.8478;2.7235,3.1841,1.1895;1.8297,2.9953,-1.7483;3.5376,3.0432,-1.2854;2.9339,1.7387,-2.3115;4.1603,-.054,-1.7732;-1.2061,-1.5922,1.4696;6.1889,-1.0154,-2.249;7.4123,-.7099,-1.0032;6.6382,-2.2853,-1.0972;5.884,-2.0556,1.3807;6.6477,-.4761,1.474;4.9389,-.6514,1.888;-2.1742,-3.3103,.0881;-1.8771,-2.3163,-1.3409;-1.7054,.9744,2.2979;-3.0849,1.7978,1.5152;-1.5147,1.69,.7101;-5.9241,-.504,.3166;-5.1896,.8293,1.2182;-5.2518,.6121,-1.866;-5.555,3.0299,-1.7677;-5.4744,2.9823,.0786; 0.5589487 0.1126216 0.1034401 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= 647 647 647 647 647 MxSgAt= 48 MxSgA2= 48. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.59D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.95D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 645 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 1.23028836e+00 9.39886499e-01 1.17353124e-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 48 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.002469727 0.001891150 -0.012716476 -0.000472080 -0.001067085 0.014418698 0.011485379 0.008630650 -0.005979757 -0.000138024 -0.006769965 -0.000564407 -0.007612392 0.002979069 0.004264691 0.006087252 0.005391336 -0.004164361 0.000900237 -0.002217806 0.003716282 -0.000734709 -0.001247759 -0.004115238 0.002336082 0.000005334 -0.002309781 -0.009757889 -0.003671069 -0.004687421 -0.001644882 0.000665049 0.000080190 0.007066653 0.004492909 0.005831570 -0.001864497 0.001223085 -0.002653451 -0.000034230 -0.000547456 0.003731747 -0.002908092 0.005268903 -0.000798710 -0.002541144 -0.003326424 0.003437981 0.003239133 0.000841114 -0.000320160 -0.006154846 -0.005097828 0.002904093 0.000264146 -0.003082469 0.001441316 0.002932893 -0.000161691 0.002928323 0.001132161 0.000954397 -0.002363404 -0.000023498 -0.004432099 -0.000509231 0.001340867 -0.000124350 -0.000224385 0.000906787 0.000370069 0.000989230 0.001765381 -0.000847744 -0.000829549 0.000771615 0.002360339 0.000827746 -0.001751024 -0.001388975 -0.000145024 0.001843957 -0.001303017 -0.000184314 -0.001690904 -0.001275635 0.000589089 -0.000392586 0.001151208 -0.000706859 0.000500539 -0.000322955 -0.000688092 -0.002172125 -0.001339073 -0.000433474 0.000852444 -0.000130887 -0.001814722 -0.002059547 -0.001344572 0.000533280 -0.000612524 0.002230111 0.001003361 -0.000635890 0.002301042 0.000370994 -0.002143633 -0.001123687 -0.000144979 0.001289449 -0.000633104 0.000692112 0.000779460 0.000928365 0.000397182 -0.000231861 -0.001107885 -0.000584233 -0.001791672 0.001030620 0.001317710 0.001405231 -0.000788661 -0.000124697 -0.001998191 0.000050041 -0.001184560 0.000343544 0.002056116 -0.000889738 -0.000327947 -0.000866717 0.000933622 -0.000264635 0.001197984 -0.001277968 0.000053915 -0.001105588 -0.001785979 0.000191972 -0.000694390 0.001791751 0.014418698 0.003187878 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.626364339463 -965.626372665399 -0.000008325937 -965.626372718511 -0.000000053112 -965.626372752923 -0.000000034412 -965.626372758860 -0.000000005937 -965.626372760365 -0.000000001505 -965.626372760465 -0.000000000100 -965.626372760366 0.000000000099 -965.626372760352 0.000000000014 -965.626372760 9 9.613718722373e+02 -5.787527232685e+03 2.090332808179e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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) PT52992.300S 2025-01-27T13:19:56.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.201178 -0.214240 -0.288159 0.235160 0.581262 -0.083668 -0.542881 -0.534519 0.048246 -0.565516 0.004329 -0.507543 -0.606511 -0.738384 -0.541695 0.896634 0.300771 -0.079506 -0.821541 -0.238009 -0.037009 -0.410366 0.147237 0.158220 0.134334 0.168307 0.145616 0.148260 0.146069 0.127710 0.091188 0.213494 0.132973 0.144885 0.143548 0.149025 0.146696 0.132551 0.192694 0.203639 0.187375 0.152655 0.176193 0.182874 0.135467 0.135135 0.130900 0.114921 -0.00000 -19.17706 -19.11840 -19.11357 -10.31143 -10.26104 -10.25073 -10.21149 -10.20921 -10.19695 -10.19356 -10.19234 -10.18630 -10.18594 -10.18502 -10.18371 -10.18257 -10.17377 -10.17185 -10.16963 -10.16919 -10.16864 -10.16749 -1.11597 -1.04697 -1.03144 -0.89474 -0.87623 -0.81712 -0.80936 -0.77119 -0.75459 -0.74287 -0.71804 -0.70328 -0.69951 -0.68801 -0.67784 -0.63573 -0.58421 -0.57313 -0.56704 -0.56365 -0.54620 -0.52953 -0.50608 -0.49270 -0.48869 -0.47868 -0.47776 -0.46625 -0.45683 -0.45597 -0.44198 -0.44115 -0.43801 -0.43704 -0.43160 -0.42808 -0.41552 -0.41298 -0.40931 -0.40175 -0.39832 -0.39267 -0.39244 -0.38447 -0.37906 -0.37670 -0.37611 -0.37413 -0.36608 -0.36397 -0.35693 -0.33886 -0.32939 -0.31579 -0.29648 -0.28972 -0.27675 -0.26709 -0.25499 -0.23564 -0.06010 -0.01904 -0.00741 -0.00640 0.00164 0.00694 0.01086 0.01434 0.01506 0.02072 0.02925 0.03064 0.03121 0.03342 0.03822 0.04268 0.04529 0.04705 0.04948 0.05094 0.05397 0.05773 0.06223 0.06676 0.06930 0.07192 0.07435 0.07618 0.07788 0.08209 0.08723 0.09061 0.09487 0.09614 0.09900 0.10250 0.10497 0.10676 0.11218 0.11553 0.11596 0.11824 0.12353 0.12868 0.12983 0.13088 0.13207 0.13565 0.13903 0.14260 0.14585 0.15130 0.15230 0.15467 0.15885 0.16239 0.16819 0.17074 0.17135 0.17509 0.17729 0.18109 0.18282 0.18405 0.18807 0.18891 0.19236 0.19350 0.19638 0.19788 0.19935 0.20315 0.20586 0.20882 0.21277 0.21440 0.21633 0.21880 0.22162 0.22268 0.22465 0.22726 0.23154 0.23181 0.23556 0.23686 0.23959 0.24363 0.24473 0.24652 0.25134 0.25622 0.25787 0.26043 0.26225 0.26510 0.27013 0.27095 0.27571 0.27765 0.28061 0.28337 0.28870 0.29059 0.29456 0.29668 0.30342 0.30566 0.30946 0.31296 0.31546 0.31683 0.32174 0.32369 0.32940 0.33346 0.33950 0.34231 0.34564 0.34834 0.35177 0.36061 0.36417 0.36732 0.37252 0.37857 0.38283 0.39163 0.39208 0.39690 0.39998 0.40894 0.41354 0.41876 0.42254 0.42521 0.43179 0.44400 0.44522 0.45180 0.45900 0.46784 0.47351 0.47374 0.48117 0.48944 0.49151 0.49644 0.50393 0.51811 0.52887 0.53083 0.53540 0.53647 0.54269 0.55180 0.55733 0.56646 0.57217 0.58068 0.58180 0.59625 0.59808 0.60379 0.60666 0.60843 0.61311 0.61951 0.62275 0.62634 0.62662 0.62998 0.63808 0.64413 0.65032 0.65409 0.65619 0.66040 0.66424 0.66672 0.67110 0.67465 0.67905 0.68506 0.68812 0.68901 0.69296 0.69746 0.69900 0.70213 0.70479 0.70893 0.71439 0.71844 0.71972 0.72051 0.72737 0.73116 0.73381 0.74207 0.74535 0.74660 0.75277 0.75602 0.75922 0.76258 0.76659 0.77384 0.78709 0.79165 0.80129 0.80420 0.80921 0.82267 0.82523 0.82844 0.83653 0.84712 0.85413 0.86602 0.87369 0.88373 0.89961 0.90042 0.90658 0.91364 0.92838 0.93618 0.94868 0.96284 0.97063 0.97761 0.99051 1.00244 1.00827 1.02337 1.03463 1.04347 1.05021 1.06394 1.07541 1.08006 1.09624 1.09837 1.10629 1.11297 1.12803 1.13609 1.14279 1.16357 1.18248 1.19568 1.20893 1.21263 1.23140 1.24814 1.25223 1.25292 1.26909 1.27884 1.28828 1.31517 1.32150 1.32526 1.34946 1.35400 1.36073 1.36326 1.38016 1.39372 1.40138 1.40959 1.41205 1.41731 1.42844 1.43188 1.44716 1.44882 1.45443 1.45641 1.45921 1.46408 1.47178 1.47881 1.49253 1.50092 1.50382 1.51329 1.52012 1.52171 1.53591 1.53907 1.54808 1.55292 1.56183 1.56874 1.57085 1.57615 1.58255 1.58976 1.59245 1.59719 1.60733 1.60976 1.61889 1.62114 1.62721 1.63174 1.64179 1.64565 1.65404 1.65856 1.67010 1.67714 1.68116 1.68436 1.69220 1.69898 1.70769 1.70985 1.71937 1.72108 1.72774 1.73172 1.73348 1.75083 1.75444 1.76364 1.76815 1.77897 1.78682 1.79081 1.79312 1.81419 1.82433 1.83413 1.84135 1.84761 1.85187 1.85587 1.87151 1.87670 1.88520 1.89116 1.90238 1.90782 1.91166 1.91820 1.93552 1.95010 1.95720 1.96836 1.98483 1.99240 1.99640 2.00953 2.02291 2.03434 2.03550 2.04082 2.05778 2.06459 2.07590 2.08414 2.09412 2.10030 2.11083 2.12492 2.13314 2.13648 2.14518 2.15173 2.16352 2.17066 2.17999 2.18275 2.18970 2.20207 2.21929 2.23438 2.25243 2.26876 2.27447 2.28590 2.30283 2.31151 2.31698 2.33835 2.33930 2.36025 2.37140 2.39100 2.40518 2.41568 2.42562 2.42825 2.43880 2.45909 2.46296 2.47647 2.48319 2.48854 2.49863 2.50511 2.50938 2.51922 2.53017 2.53698 2.54034 2.54145 2.54795 2.55084 2.55331 2.55614 2.56773 2.57382 2.58248 2.58765 2.60369 2.60457 2.61706 2.62634 2.64515 2.64826 2.65316 2.65999 2.67227 2.67979 2.68922 2.70555 2.71438 2.72318 2.73462 2.74693 2.74853 2.75724 2.76139 2.77170 2.78653 2.79818 2.81416 2.82550 2.83244 2.83462 2.84601 2.84891 2.85441 2.86883 2.88298 2.88811 2.89377 2.90065 2.90570 2.91639 2.93075 2.93454 2.94726 2.96418 2.96727 2.97693 3.00216 3.01756 3.03911 3.05199 3.06387 3.07582 3.08551 3.08678 3.09601 3.11109 3.12262 3.13792 3.15327 3.17434 3.18328 3.20779 3.21588 3.23227 3.24696 3.27165 3.28820 3.30685 3.34884 3.36479 3.37114 3.38159 3.44644 3.48518 3.53675 3.55685 3.57970 3.62318 3.64786 3.67506 3.68816 3.70342 3.73735 3.74757 3.75643 3.78722 3.79714 3.81275 3.81967 3.82324 3.82946 3.83428 3.84224 3.84296 3.86026 3.90042 3.91755 3.99153 4.04326 4.09156 4.15047 4.16207 4.21467 4.26231 4.27041 4.29930 4.31405 4.39041 4.39979 4.52316 4.56201 4.58882 5.08076 5.10937 5.14178 5.23447 5.29996 5.39232 5.66455 5.74836 5.90992 23.63012 23.68554 23.75431 23.79823 23.82295 23.86227 23.88321 23.88959 23.89714 23.92866 23.94137 23.96273 23.98249 23.98445 23.98976 24.00989 24.20591 24.24543 24.27526 49.92996 50.03110 50.03515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.176326 -0.212320 -0.287424 0.229489 0.594581 -0.094271 -0.539902 -0.501772 -0.059802 -0.583914 0.078903 -0.455294 -0.606874 -0.735733 -0.565784 0.780510 0.423015 -0.046893 -0.806393 -0.282339 -0.053230 -0.414439 0.145296 0.160990 0.135109 0.167091 0.146902 0.150580 0.148744 0.129027 0.090852 0.215203 0.134377 0.145676 0.144621 0.147765 0.148517 0.136172 0.192629 0.205703 0.190054 0.152245 0.176623 0.183847 0.131079 0.138069 0.131586 0.114803 -0.00000 1.32092560e+00 9.59116969e-01 9.89146171e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.3575 2.4378 0.2514 4.1568 -143.7118 -136.8060 -135.6763 -13.0284 -9.0767 -2.5388 -4.9804 1.9254 3.0551 -13.0284 -9.0767 -2.5388 165.0669 7.3868 -10.5299 31.6253 55.5755 41.0108 -4.9231 1.9049 14.1203 14.1602 -12377.2573 -2000.9380 -885.8331 -372.8495 -136.9150 -89.7458 -33.8092 6.9040 8.0305 -2494.6195 -2105.0828 -481.8774 -73.4129 -39.5448 -11.9007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -965.6263728 6.882E-9 1.104E-5 -4.0824546,1.6142707,2.4681839,-9.9509778,6.2234665,1.7177756 C01 [X(C19H26O3)] -1.339713 -0.9368259 0.0453905 0.000033879 0.000014900 0.000030001 -0.000006630 -0.000001363 0.000037184 0.000013744 0.000012462 0.000004067 -0.000006498 -0.000006755 -0.000026672 -0.000005776 0.000011770 0.000005946 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0.000006761 0.000001425 -0.000001096 -0.000000517 -0.000000023 -0.000001867 0.000003129 0.000001232 0.000001762 0.000002501 0.000000433 0.000002794 -0.000000893 -0.000001502 -0.000000240 -0.000000106 0.000003660 -0.000000849 -0.000000432 -0.000001878 -0.000000236 0.000002358 0.000002040 -0.000002368 -0.000001958 -0.000002331 0.000004152 -0.000002140 0.000003640 0.000000224 -0.000000411 -0.000000883 0.000000563 -0.000005750 0.000001391 0.000001436 -0.000003783 -0.000003107 -0.000001927 -0.000000164 -0.000001709 0.000001278 -0.000001067 0.000000878 0.000000820 -0.000001525 -0.000001083 -0.000000379 0.000001847 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3536,.6635,-.196;-.762,.1424,1.7044;4.6239,2.3981,-.6736;-2.4785,-1.5838,-.2995;-3.2246,-.3313,.0941;-1.7912,-.2181,-.4353;-2.057,-2.5366,.8038;-2.8139,-2.2904,-1.6008;-4.3433,.2371,-.688;-.7216,.2011,.4948;-5.4559,.809,-.2052;1.5083,1.1092,.5652;-6.5129,1.3504,-1.1352;-5.7753,.9749,1.2583;2.2322,2.2177,-.1979;2.5246,-.0089,.706;3.7446,.3736,.2815;3.6853,1.7519,-.2566;2.1192,-1.3267,1.2717;5.0292,-.4079,.275;5.1757,-1.2276,-.9837;5.3118,-2.5506,-1.0177;-3.2693,-.1838,1.1667;-1.6624,.1381,-1.45;-1.1754,-3.1119,.5008;-1.8219,-2.0154,1.7309;-2.8659,-3.2471,1.0007;-1.9694,-2.9072,-1.9226;-3.6778,-2.9478,-1.4608;-3.0485,-1.5987,-2.4109;-4.2388,.1841,-1.7686;1.1579,1.4263,1.5498;-6.248,1.2113,-2.1854;-7.4769,.859,-.9576;-6.6717,2.4215,-.9618;-5.9216,2.0346,1.4977;-6.7165,.4678,1.501;-5.0044,.5849,1.922;2.1597,3.2015,.2682;1.8425,2.2975,-1.2153;1.6063,-1.1932,2.2283;2.9689,-1.9974,1.3976;1.401,-1.8123,.6022;5.8531,.3128,.3294;5.0924,-1.0553,1.1538;5.1581,-.6622,-1.9128;5.4132,-3.0871,-1.9543;5.3341,-3.1444,-.1083; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization Allethrin CONF2 gas EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3536,.6635,-.196;-.762,.1424,1.7044;4.6239,2.3981,-.6736;-2.4785,-1.5838,-.2995;-3.2246,-.3313,.0941;-1.7912,-.2181,-.4353;-2.057,-2.5366,.8038;-2.8139,-2.2904,-1.6008;-4.3433,.2371,-.688;-.7216,.2011,.4948;-5.4559,.809,-.2052;1.5083,1.1092,.5652;-6.5129,1.3504,-1.1352;-5.7753,.9749,1.2583;2.2322,2.2177,-.1979;2.5246,-.0089,.706;3.7446,.3736,.2815;3.6853,1.7519,-.2566;2.1192,-1.3267,1.2717;5.0292,-.4079,.275;5.1757,-1.2276,-.9837;5.3118,-2.5506,-1.0177;-3.2693,-.1838,1.1667;-1.6624,.1381,-1.45;-1.1754,-3.1119,.5008;-1.8219,-2.0154,1.7309;-2.8659,-3.2471,1.0007;-1.9693,-2.9072,-1.9226;-3.6778,-2.9478,-1.4608;-3.0485,-1.5987,-2.4109;-4.2388,.1841,-1.7686;1.1579,1.4263,1.5498;-6.248,1.2113,-2.1854;-7.4769,.859,-.9576;-6.6717,2.4215,-.9618;-5.9216,2.0346,1.4977;-6.7165,.4678,1.501;-5.0044,.5849,1.922;2.1597,3.2015,.2682;1.8425,2.2975,-1.2153;1.6063,-1.1932,2.2283;2.9689,-1.9974,1.3976;1.401,-1.8122,.6022;5.8531,.3128,.3294;5.0924,-1.0553,1.1538;5.1581,-.6622,-1.9128;5.4132,-3.0871,-1.9543;5.3341,-3.1444,-.1083; Optimization Allethrin CONF2 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 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3591 1.453 1.2117 1.2134 1.5102 1.5349 1.5175 1.5182 1.5323 1.4785 1.0836 1.4782 1.0831 1.0955 1.0893 1.0945 1.0942 1.0946 1.0907 1.341 1.087 1.5084 1.5071 1.5281 1.5175 1.0921 1.092 1.0965 1.0965 1.0962 1.0963 1.0894 1.5271 1.091 1.0924 1.3472 1.4903 1.4808 1.5037 1.0936 1.0898 1.0954 1.5091 1.0959 1.0934 1.3305 1.0878 1.0842 1.0863 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 117.8259 117.9374 120.0132 119.9102 115.9226 113.1001 123.6989 113.0322 119.779 111.745 116.1082 121.3799 115.3947 118.7164 117.3374 114.2117 110.6193 112.2302 109.4617 108.2383 107.6788 108.4814 110.1124 110.1357 112.8912 107.9493 107.7608 107.8292 126.962 115.7476 117.2896 123.3825 110.4363 126.1781 120.8315 124.9197 114.2488 109.7186 110.7817 107.8421 105.2797 113.053 110.1871 112.1641 110.814 110.7657 108.1737 108.1599 106.5485 110.2838 110.2426 113.7171 106.5169 107.9016 107.8865 104.4037 114.1608 110.4275 110.7753 109.0251 107.955 111.5942 120.3034 128.099 110.0334 128.8615 121.0887 125.9325 126.1286 107.9387 110.5909 112.0819 109.7713 109.865 106.3343 108.0005 111.6459 107.4684 110.71 109.0053 110.0673 107.8182 124.8474 115.3718 119.7797 121.5849 121.6158 116.7978 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.0695 -179.462 -149.5817 94.6045 -26.0528 -141.6157 7.5092 3.3892 152.5141 -0.2945 144.9202 -141.8188 3.3959 -153.5519 -32.553 87.9529 -83.4046 37.5944 158.1002 59.1245 -179.8766 -59.3708 157.9389 -83.1259 37.4585 88.618 -152.4468 -31.8624 -55.4854 63.4497 -175.9659 134.4048 -9.6558 -6.3185 -150.3791 142.0163 -38.3033 -145.3462 34.3343 -6.2532 173.4272 130.5536 -48.818 -160.1718 20.4566 -15.0382 165.5902 179.7898 -0.2188 0.1137 -179.895 0.0837 121.0915 -120.8725 -179.9086 -58.9007 59.1353 121.615 -121.0404 0.2623 -58.3931 58.9514 -179.7459 -127.7783 111.1182 -10.7263 -8.5272 -129.6308 108.5248 111.8067 -9.2968 -131.1413 126.0121 -54.6049 7.4717 -173.1453 -114.7329 64.6502 -172.9827 7.1533 -49.6567 130.4793 69.0007 -110.8633 -2.9668 178.5192 177.7101 -0.8039 -51.7515 -174.7178 65.2685 127.5195 4.5532 -115.4605 177.3283 -2.8081 -4.0229 175.8408 87.2256 -153.2899 -35.7782 -91.1441 28.3404 145.8521 -121.0652 58.5411 120.3628 -60.031 2.3039 -178.0898 179.9879 -0.4648 0.3978 179.9451 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00039 0.00057 0.00108 0.00109 0.00150 0.00179 0.00244 0.00259 0.00287 0.00298 0.00727 0.00778 0.01265 0.01357 0.01448 0.01818 0.01891 0.01928 0.01945 0.02026 0.02132 0.02375 0.02434 0.02861 0.02922 0.03119 0.03482 0.03696 0.03900 0.04076 0.04434 0.04552 0.04605 0.04610 0.04741 0.04775 0.05063 0.05253 0.05386 0.05523 0.05634 0.05730 0.05842 0.06002 0.06164 0.06278 0.06433 0.06627 0.06783 0.08294 0.08896 0.09561 0.10449 0.11120 0.11943 0.12044 0.12070 0.12097 0.12293 0.12367 0.12547 0.13051 0.13062 0.13411 0.13729 0.14029 0.14130 0.14186 0.14398 0.14611 0.14665 0.14875 0.15006 0.15758 0.16030 0.16200 0.16932 0.17113 0.17888 0.18188 0.18643 0.18892 0.19637 0.20389 0.21001 0.21245 0.22616 0.22846 0.23322 0.23757 0.25521 0.25874 0.26028 0.27861 0.28071 0.29840 0.29923 0.30165 0.31577 0.31738 0.31745 0.32178 0.32269 0.32387 0.32400 0.32632 0.32726 0.32906 0.32941 0.33065 0.33301 0.33343 0.33513 0.33573 0.33689 0.33867 0.34071 0.34139 0.34176 0.34199 0.34391 0.34629 0.34722 0.34828 0.34898 0.35003 0.35060 0.35187 0.35565 0.35702 0.37041 0.38599 0.46603 0.54073 0.61496 0.62443 0.82169 0.83221 Angle between quadratic step and forces= 77.74 degrees. 1 2 0.00098168 0.00000035 0.00000025 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.56830 2.74577 2.28981 2.29306 2.85378 2.90052 2.86761 2.86901 2.89555 2.79399 2.04776 2.79330 2.04669 2.07011 2.05840 2.06834 2.06777 2.06843 2.06121 2.53403 2.05407 2.85048 2.84801 2.88767 2.86774 2.06386 2.06367 2.07216 2.07217 2.07152 2.07172 2.05872 2.88576 2.06169 2.06441 2.54579 2.81626 2.79829 2.84162 2.06653 2.05935 2.06991 2.85182 2.07102 2.06620 2.51419 2.05571 2.04876 2.05288 2.05645 2.05840 2.09463 2.09283 2.02323 1.97397 2.15895 1.97278 2.09054 1.95032 2.02647 2.11848 2.01402 2.07199 2.04792 1.99337 1.93067 1.95879 1.91047 1.88912 1.87935 1.89336 1.92182 1.92223 1.97032 1.88407 1.88078 1.88198 2.21590 2.02018 2.04709 2.15343 1.92748 2.20222 2.10891 2.18026 1.99402 1.91495 1.93351 1.88220 1.83748 1.97315 1.92313 1.95763 1.93407 1.93323 1.88799 1.88775 1.85962 1.92482 1.92410 1.98474 1.85907 1.88324 1.88297 1.82219 1.99248 1.92732 1.93339 1.90285 1.88417 1.94769 2.09969 2.23575 1.92044 2.24906 2.11340 2.19794 2.20136 1.88389 1.93018 1.95620 1.91587 1.91751 1.85588 1.88496 1.94859 1.87568 1.93225 1.90250 1.92104 1.88178 2.17900 2.01362 2.09055 2.12206 2.12260 2.03851 -0.00121 -3.13220 -2.61069 1.65116 -0.45471 -2.47166 0.13106 0.05915 2.66187 -0.00514 2.52934 -2.47521 0.05927 -2.67999 -0.56816 1.53507 -1.45568 0.65615 2.75937 1.03192 -3.13944 -1.03622 2.75655 -1.45082 0.65377 1.54668 -2.66070 -0.55610 -0.96840 1.10741 -3.07118 2.34581 -0.16853 -0.11028 -2.62461 2.47865 -0.66852 -2.53677 0.59925 -0.10914 3.02688 2.27859 -0.85204 -2.79552 0.35704 -0.26247 2.89009 3.13792 -0.00382 0.00198 -3.13976 0.00146 2.11345 -2.10962 -3.14000 -1.02801 1.03211 2.12258 -2.11255 0.00458 -1.01915 1.02890 -3.13716 -2.23015 1.93938 -0.18721 -0.14883 -2.26248 1.89411 1.95140 -0.16226 -2.28885 2.19933 -0.95303 0.13041 -3.02196 -2.00247 1.12836 -3.01912 0.12485 -0.86667 2.27729 1.20429 -1.93493 -0.05178 3.11575 3.10163 -0.01403 -0.90323 -3.04940 1.13915 2.22564 0.07947 -2.01517 3.09496 -0.04901 -0.07021 3.06900 1.52237 -2.67541 -0.62445 -1.59076 0.49463 2.54560 -2.11299 1.02173 2.10073 -1.04774 0.04021 -3.10825 3.14138 -0.00811 0.00694 3.14064 -0.00000 -0.00005 0.00004 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 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 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0.5589487 0.1126216 0.1034401 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.59D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.95D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 645 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.626372760349 -965.626372760328 0.000000000020 -965.626372760 2 9.613718724431e+02 -5.787527233566e+03 2.090332808854e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 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. 14921 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= 740000000 NMat= 144 IRICut= 360 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= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.15% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.50D+02 5.69D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 5.01D+01 2.03D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.32D-01 7.92D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.52D-03 2.78D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 3.86D-06 1.41D-04. 112 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 5.97D-09 5.76D-06. 31 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 6.35D-12 2.24D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 6.81D-15 6.99D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 866 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 242.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 308.395 -11.059 230.793 12.501 4.096 189.423 379.152 3.913 338.367 31.782 11.671 301.371 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT45582.600S 2025-01-27T14:56:41.000 -19.17706 -19.11840 -19.11357 -10.31143 -10.26104 -10.25073 -10.21149 -10.20921 -10.19695 -10.19356 -10.19234 -10.18630 -10.18594 -10.18502 -10.18371 -10.18257 -10.17377 -10.17185 -10.16963 -10.16919 -10.16864 -10.16749 -1.11597 -1.04697 -1.03144 -0.89474 -0.87623 -0.81712 -0.80936 -0.77119 -0.75459 -0.74287 -0.71804 -0.70328 -0.69951 -0.68801 -0.67784 -0.63573 -0.58421 -0.57313 -0.56704 -0.56365 -0.54620 -0.52953 -0.50608 -0.49270 -0.48869 -0.47868 -0.47776 -0.46625 -0.45683 -0.45597 -0.44198 -0.44115 -0.43801 -0.43704 -0.43160 -0.42808 -0.41552 -0.41298 -0.40931 -0.40175 -0.39832 -0.39267 -0.39244 -0.38447 -0.37906 -0.37670 -0.37611 -0.37413 -0.36608 -0.36397 -0.35693 -0.33886 -0.32939 -0.31579 -0.29648 -0.28972 -0.27675 -0.26709 -0.25499 -0.23564 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2.17999 2.18275 2.18970 2.20207 2.21929 2.23438 2.25243 2.26876 2.27447 2.28590 2.30283 2.31151 2.31698 2.33835 2.33930 2.36025 2.37140 2.39100 2.40518 2.41568 2.42562 2.42825 2.43880 2.45909 2.46296 2.47647 2.48319 2.48854 2.49863 2.50511 2.50938 2.51922 2.53017 2.53698 2.54034 2.54145 2.54795 2.55084 2.55331 2.55614 2.56773 2.57382 2.58248 2.58765 2.60369 2.60457 2.61706 2.62634 2.64515 2.64826 2.65316 2.65999 2.67227 2.67979 2.68922 2.70555 2.71438 2.72318 2.73462 2.74693 2.74853 2.75724 2.76139 2.77170 2.78653 2.79818 2.81416 2.82550 2.83244 2.83462 2.84601 2.84891 2.85441 2.86883 2.88298 2.88811 2.89377 2.90065 2.90570 2.91639 2.93075 2.93454 2.94726 2.96418 2.96727 2.97693 3.00216 3.01756 3.03911 3.05199 3.06387 3.07582 3.08551 3.08678 3.09601 3.11109 3.12262 3.13792 3.15327 3.17434 3.18328 3.20779 3.21588 3.23227 3.24696 3.27165 3.28820 3.30685 3.34884 3.36479 3.37114 3.38159 3.44644 3.48518 3.53675 3.55685 3.57970 3.62318 3.64786 3.67506 3.68816 3.70342 3.73735 3.74757 3.75643 3.78722 3.79714 3.81275 3.81967 3.82324 3.82946 3.83428 3.84224 3.84296 3.86026 3.90042 3.91755 3.99153 4.04326 4.09156 4.15047 4.16207 4.21467 4.26231 4.27041 4.29930 4.31405 4.39041 4.39979 4.52316 4.56201 4.58882 5.08076 5.10937 5.14178 5.23447 5.29996 5.39232 5.66455 5.74836 5.90992 23.63012 23.68554 23.75431 23.79823 23.82295 23.86227 23.88321 23.88959 23.89714 23.92866 23.94137 23.96273 23.98249 23.98445 23.98976 24.00989 24.20591 24.24543 24.27526 49.92996 50.03110 50.03515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.176326 -0.212320 -0.287424 0.229489 0.594581 -0.094271 -0.539902 -0.501772 -0.059803 -0.583914 0.078903 -0.455294 -0.606874 -0.735733 -0.565784 0.780510 0.423015 -0.046893 -0.806393 -0.282339 -0.053230 -0.414439 0.145296 0.160990 0.135109 0.167091 0.146902 0.150580 0.148744 0.129027 0.090852 0.215203 0.134377 0.145676 0.144621 0.147765 0.148517 0.136172 0.192629 0.205703 0.190054 0.152245 0.176623 0.183847 0.131079 0.138069 0.131586 0.114803 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O C C C C C C C C C C C C C C C C C C C 0.176326 -0.212320 -0.287424 0.229489 0.739878 0.066719 -0.090799 -0.073421 0.031049 -0.583914 0.078903 -0.240091 -0.182201 -0.303278 -0.167452 0.780510 0.423015 -0.046893 -0.287472 0.032587 0.084839 -0.168050 0.00000 1.32092559e+00 9.59116656e-01 9.89150443e-02 3.08394873e+02 -1.10591260e+01 2.30792786e+02 1.25007260e+01 4.09576088e+00 1.89423266e+02 -3.3584 -0.0005 -0.0003 0.0005 0.8040 4.5258 10.5779 15.9160 20.5389 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.5636 15.8874 20.5259 25.6985 35.6514 59.9757 75.8433 92.2524 94.7545 105.0603 126.1686 140.2582 143.1291 161.8482 164.5850 182.0090 193.9063 217.4120 231.0594 248.8139 260.4794 279.1023 290.1899 306.3948 336.8821 339.6426 358.3119 372.1159 401.0799 423.0439 439.4875 456.2736 477.1032 510.3831 519.7599 547.1040 551.5550 594.6253 612.2471 636.5736 660.8114 708.0323 753.2148 760.5207 788.8433 833.3828 837.9485 855.4678 877.9173 907.1095 926.4441 930.0684 942.8306 950.9038 966.1034 975.4552 983.3177 994.8082 1012.3728 1013.9202 1019.0520 1035.2600 1036.4701 1053.4729 1060.1927 1064.6298 1089.9902 1099.3621 1100.0938 1107.2896 1140.6559 1146.2375 1166.5991 1179.0330 1186.8472 1207.1669 1214.7412 1251.7864 1260.2273 1275.6319 1311.4014 1316.9773 1320.8644 1329.6873 1350.9121 1357.9037 1370.5725 1403.5791 1413.2144 1416.4975 1417.0128 1424.1855 1430.5658 1451.9247 1455.3983 1460.4907 1471.0229 1471.2981 1475.1665 1486.9608 1489.2180 1490.6223 1492.6230 1493.5282 1499.7466 1513.0494 1514.9366 1695.4902 1698.2806 1722.8418 1759.1817 1773.3491 3001.2954 3009.8522 3015.0210 3022.3263 3023.1684 3026.5636 3043.3137 3048.2049 3065.1002 3067.4117 3069.8388 3070.6635 3075.9067 3077.1184 3093.9149 3106.3125 3111.7685 3118.8691 3120.1066 3125.1106 3128.2467 3133.8227 3136.4970 3162.4958 3170.6246 3207.2555 3.8162 3.6197 4.1014 3.2191 4.7004 3.5752 3.0771 5.1862 3.3406 3.3954 1.0844 2.6463 1.1054 2.4762 2.5422 1.3698 1.4612 2.1665 2.0112 1.6854 2.5707 2.7745 3.6155 2.9675 2.8499 4.8552 3.0321 3.2544 2.4587 2.2617 2.4814 2.9557 2.9945 2.6714 2.6204 3.3898 3.2734 3.1323 2.2153 4.4466 3.9572 4.2758 3.3781 3.8243 4.0488 3.4701 3.0507 2.4262 1.7746 2.4467 2.8861 2.3623 1.4116 1.6994 1.4075 1.6493 1.6212 1.8085 1.3149 1.8963 1.7706 1.6359 1.6588 1.8662 2.6738 1.6781 1.8371 1.9233 1.7534 1.4234 1.8522 2.1151 2.1550 2.5769 1.5080 2.2090 2.4423 1.3571 2.4714 1.5900 1.5327 1.9163 1.6474 1.3453 1.4377 2.4479 1.3391 1.4046 1.3821 1.3197 1.3626 1.2425 1.2409 1.1765 1.1585 1.7692 1.0902 1.0464 1.0675 1.0534 1.0590 1.0648 1.0420 1.0554 1.0939 1.1037 1.1023 6.6114 5.1649 6.2893 11.2235 12.4345 1.0382 1.0410 1.0399 1.0377 1.0593 1.0403 1.0994 1.0990 1.0615 1.1004 1.0843 1.1012 1.0955 1.1015 1.0994 1.0988 1.1034 1.0958 1.0592 1.1008 1.0972 1.0873 1.0921 1.0883 1.0870 1.1148 0.0003 0.0005 0.0010 0.0013 0.0035 0.0076 0.0104 0.0260 0.0177 0.0221 0.0102 0.0307 0.0133 0.0382 0.0406 0.0267 0.0324 0.0603 0.0633 0.0615 0.1028 0.1273 0.1794 0.1641 0.1906 0.3300 0.2294 0.2655 0.2330 0.2385 0.2824 0.3625 0.4016 0.4100 0.4171 0.5978 0.5867 0.6525 0.4893 1.0616 1.0181 1.2629 1.1292 1.3032 1.4844 1.4200 1.2621 1.0461 0.8058 1.1862 1.4595 1.2040 0.7393 0.9054 0.7740 0.9246 0.9236 1.0545 0.7940 1.1486 1.0833 1.0330 1.0499 1.2203 1.7707 1.1206 1.2860 1.3696 1.2503 1.0282 1.4199 1.6373 1.7280 2.1106 1.2515 1.8966 2.1234 1.2529 2.3125 1.5244 1.5531 1.9583 1.6934 1.4014 1.5459 2.6594 1.4820 1.6303 1.6263 1.5601 1.6120 1.4848 1.4962 1.4612 1.4458 2.2234 1.3899 1.3346 1.3686 1.3722 1.3838 1.3939 1.3677 1.3870 1.4496 1.4887 1.4905 11.1979 8.7768 10.9988 20.4645 23.0393 5.5097 5.5564 5.5697 5.5848 5.7044 5.6146 5.9996 6.0162 5.8757 6.1003 6.0206 6.1175 6.1065 6.1448 6.2007 6.2468 6.2951 6.2800 6.0754 6.3344 6.3261 6.2912 6.3301 6.4128 6.4382 6.7562 0.0141 0.0289 0.2011 0.0817 2.8937 1.0251 0.0802 2.8963 0.2075 2.6382 0.5091 0.4379 0.7400 1.0614 1.9355 0.6417 0.6704 0.1279 2.6020 0.7424 0.9295 1.7030 9.0471 1.4277 2.3609 5.7876 1.5782 2.2663 0.5047 7.6450 0.1965 3.0707 0.3664 6.1332 3.4978 17.1822 2.0574 2.7349 6.4196 6.3398 1.2010 1.2360 26.7869 23.3902 4.7206 3.8462 11.8680 2.4043 43.8751 4.1092 8.4579 16.5254 60.0537 8.1601 0.8203 3.9891 18.0224 7.6290 15.6213 72.7215 5.5224 35.9208 16.4259 14.1820 33.7220 8.7595 4.2973 36.1303 7.6845 8.2555 180.6751 3.0124 133.5741 376.1926 2.1780 16.6856 123.4427 9.5476 44.0510 2.3726 9.0186 42.8260 25.7181 4.3177 26.1149 26.6503 14.1186 89.6082 10.0237 16.1692 21.0697 7.7616 7.1521 2.4570 10.9607 56.8731 10.8488 0.3745 15.9849 8.0258 7.0559 19.7650 16.0766 14.8929 1.7916 15.6824 3.5305 86.0338 22.7725 3.9544 202.0368 346.7856 37.8207 66.1771 25.7476 43.2534 15.2970 7.4502 11.4945 30.2396 3.7710 25.0789 7.1751 5.7432 7.8531 38.5148 23.1408 17.6770 6.5076 24.0960 8.5220 18.8398 4.6019 16.5096 5.0448 1.7378 7.3494 15.1214 -0.02 -0.07 -0.01 -0.01 -0.06 -0.01 -0.05 0.02 -0.03 -0.05 -0.06 -0.05 -0.02 -0.04 -0.01 -0.01 -0.08 -0.02 -0.08 -0.04 -0.08 -0.05 -0.09 -0.07 -0.00 -0.03 0.01 -0.01 -0.08 -0.01 0.04 0.08 0.04 -0.02 -0.05 -0.01 0.06 0.07 0.06 0.08 0.23 0.06 -0.05 -0.04 -0.01 -0.00 -0.03 -0.01 -0.01 -0.00 -0.01 -0.04 -0.00 -0.02 0.02 -0.04 0.00 0.01 0.03 -0.01 0.09 0.13 0.05 0.12 0.13 0.14 -0.02 -0.01 -0.00 0.00 -0.11 -0.01 -0.09 -0.07 -0.10 -0.08 -0.02 -0.07 -0.10 -0.02 -0.09 -0.07 -0.12 -0.10 -0.07 -0.06 -0.08 -0.02 -0.11 -0.05 -0.03 -0.12 0.00 -0.03 -0.06 -0.01 0.03 -0.03 0.05 0.03 0.15 0.01 0.13 0.09 0.15 0.16 0.26 0.15 0.06 0.32 -0.00 0.07 0.24 0.04 -0.08 -0.04 -0.00 -0.04 -0.05 -0.01 0.01 -0.06 0.00 0.03 -0.03 0.00 0.03 -0.05 0.01 -0.01 0.06 -0.10 -0.01 -0.03 0.03 0.12 0.20 0.01 0.18 0.20 0.18 0.09 0.06 0.18 0.01 0.02 -0.03 -0.01 0.10 -0.03 0.06 -0.09 -0.01 -0.00 0.05 -0.06 -0.00 0.06 -0.01 0.00 0.04 -0.03 -0.02 0.08 -0.10 0.01 0.01 -0.08 0.01 0.04 0.02 -0.00 0.06 -0.03 -0.05 -0.05 0.05 0.03 0.00 -0.02 -0.02 -0.06 0.09 -0.14 -0.14 0.06 0.05 -0.02 -0.01 -0.00 -0.02 -0.03 0.01 -0.06 -0.03 0.04 -0.06 -0.01 -0.04 -0.01 -0.04 -0.01 -0.08 -0.02 0.06 0.07 0.08 0.03 0.06 0.24 -0.02 0.09 -0.01 0.02 0.01 -0.02 -0.02 0.07 -0.13 -0.03 0.11 -0.08 -0.02 0.09 -0.11 0.02 0.01 -0.11 0.01 0.02 -0.09 0.02 -0.01 -0.06 0.07 0.09 0.02 0.03 0.02 -0.02 0.05 0.00 0.08 -0.00 -0.13 0.17 -0.09 -0.08 0.05 -0.21 -0.16 0.01 -0.12 -0.21 0.14 -0.16 -0.14 0.04 0.07 -0.02 0.00 0.05 -0.03 -0.01 -0.03 0.01 -0.04 -0.06 -0.03 -0.05 -0.05 0.01 -0.04 0.00 -0.09 -0.17 -0.08 -0.20 0.05 0.14 0.20 0.02 0.08 0.18 0.30 -0.06 -0.06 0.30 -0.01 -0.04 0.08 0.00 0.01 0.07 0.04 -0.05 -0.00 -0.05 0.02 0.04 -0.02 0.03 0.01 -0.04 0.01 0.05 -0.03 0.00 0.06 -0.10 0.04 0.04 -0.05 0.05 -0.03 -0.01 -0.01 0.07 -0.05 0.01 -0.08 -0.01 -0.02 0.10 -0.07 0.04 -0.12 -0.02 -0.06 -0.10 0.01 -0.07 0.14 -0.01 -0.02 0.02 0.01 -0.02 -0.03 0.02 -0.05 0.03 -0.04 0.00 -0.01 0.02 0.01 -0.14 0.18 0.07 -0.12 0.22 0.07 -0.08 0.01 0.02 0.00 -0.06 0.02 0.05 -0.04 -0.01 0.09 0.01 -0.00 0.06 -0.03 0.01 0.04 -0.12 0.03 0.07 -0.10 0.04 0.02 -0.12 0.05 0.02 -0.06 0.09 -0.03 -0.01 0.03 0.12 -0.09 0.09 -0.11 -0.06 0.01 -0.12 -0.08 0.03 -0.17 -0.04 -0.08 -0.15 -0.01 -0.09 -0.09 -0.01 -0.09 -0.07 -0.03 -0.04 0.23 0.07 -0.16 0.16 -0.07 0.03 0.02 -0.05 0.01 -0.05 -0.02 -0.01 0.00 -0.00 0.03 -0.27 -0.07 -0.03 -0.12 0.28 0.12 -0.14 0.34 0.12 -0.06 0.13 0.03 -0.05 -0.02 0.05 0.01 -0.04 0.07 0.02 0.04 -0.08 -0.01 0.06 -0.01 0.04 0.00 -0.05 0.01 -0.01 0.03 0.03 0.12 -0.00 0.06 0.10 -0.01 0.06 -0.04 -0.10 -0.01 -0.03 0.06 0.02 0.01 -0.02 -0.03 -0.02 0.04 0.00 -0.05 -0.10 -0.06 0.12 0.15 -0.03 0.02 0.00 0.01 -0.05 0.01 -0.04 -0.04 -0.03 -0.04 0.01 -0.04 -0.01 -0.10 0.04 -0.06 -0.06 -0.07 -0.07 -0.01 0.03 -0.00 -0.06 0.02 0.09 0.01 -0.08 0.01 -0.03 0.05 0.02 0.15 0.05 0.08 0.10 -0.01 0.05 0.17 -0.05 0.07 0.14 0.04 0.07 0.14 -0.05 0.06 0.07 -0.01 0.05 -0.12 -0.22 -0.02 -0.03 0.07 0.02 -0.14 -0.23 -0.06 -0.05 -0.06 -0.19 -0.01 -0.09 0.05 0.16 0.18 0.08 0.13 0.20 -0.16 0.17 0.22 -0.01 0.05 0.01 0.03 0.04 -0.00 0.02 -0.12 0.07 -0.04 -0.12 0.02 -0.09 -0.10 0.04 -0.05 -0.04 -0.09 -0.17 -0.13 -0.14 -0.02 0.08 0.11 -0.05 -0.02 0.09 0.14 -0.15 -0.06 0.14 -0.02 0.03 0.05 -0.01 0.09 0.03 0.07 0.12 -0.24 -0.00 0.02 -0.06 -0.02 0.02 -0.02 -0.02 0.03 0.00 0.02 0.07 -0.08 -0.00 -0.03 -0.09 -0.04 -0.04 -0.01 -0.02 0.06 0.03 -0.04 -0.03 -0.00 0.01 -0.03 0.06 -0.07 -0.12 0.00 -0.00 0.07 0.01 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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 Allethrin CONF2 gas Redundant internal coordinates found in file. 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4195,-.7144,-.2296;.6882,-.2815,1.6973;-4.6553,-2.5032,-.8052;2.3673,1.591,-.2043;3.1387,.333,.1163;1.707,.222,-.4183;1.9285,2.4702,.9522;2.6868,2.3778,-1.4628;4.2673,-.1671,-.6974;.6473,-.2713,.4863;5.3917,-.7436,-.2487;-1.564,-1.2261,.5049;6.4579,-1.2094,-1.2086;5.7164,-.987,1.2028;-2.2669,-2.303,-.3205;-2.6021,-.1383,.7101;-3.8149,-.52,.2647;-3.7291,-1.8636,-.3519;-2.2222,1.1525,1.3507;-5.1148,.2349,.3035;-5.2793,1.1226,-.9058;-5.4417,2.4425,-.8636;3.1877,.1249,1.1787;1.5839,-.0777,-1.4518;1.0352,3.0443,.683;1.7051,1.8919,1.8478;2.7235,3.1841,1.1895;1.8297,2.9953,-1.7483;3.5376,3.0432,-1.2854;2.9339,1.7387,-2.3115;4.1603,-.054,-1.7732;-1.2061,-1.5922,1.4696;6.1889,-1.0154,-2.249;7.4123,-.7099,-1.0032;6.6382,-2.2853,-1.0972;5.884,-2.0556,1.3807;6.6477,-.4761,1.474;4.9389,-.6514,1.888;-2.1742,-3.3103,.0881;-1.8771,-2.3163,-1.3409;-1.7054,.9744,2.2979;-3.0849,1.7978,1.5152;-1.5147,1.69,.7101;-5.9241,-.504,.3166;-5.1896,.8293,1.2182;-5.2518,.6121,-1.866;-5.555,3.0299,-1.7677;-5.4744,2.9823,.0786; 0.5589487 0.1126216 0.1034401 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.59D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.95D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 645 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.626372760356 -965.626372760 1 9.613718727922e+02 -5.787527235044e+03 2.090332809983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 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. PT276.500S 2025-01-27T14:57:16.000 -19.17706 -19.11840 -19.11357 -10.31143 -10.26104 -10.25073 -10.21149 -10.20921 -10.19695 -10.19356 -10.19234 -10.18630 -10.18594 -10.18502 -10.18371 -10.18257 -10.17377 -10.17185 -10.16963 -10.16919 -10.16864 -10.16749 -1.11597 -1.04697 -1.03144 -0.89474 -0.87623 -0.81712 -0.80936 -0.77119 -0.75459 -0.74287 -0.71804 -0.70328 -0.69951 -0.68801 -0.67784 -0.63573 -0.58421 -0.57313 -0.56704 -0.56365 -0.54620 -0.52953 -0.50608 -0.49270 -0.48869 -0.47868 -0.47776 -0.46625 -0.45683 -0.45597 -0.44198 -0.44115 -0.43801 -0.43704 -0.43160 -0.42808 -0.41552 -0.41298 -0.40931 -0.40175 -0.39832 -0.39267 -0.39244 -0.38447 -0.37906 -0.37670 -0.37611 -0.37413 -0.36608 -0.36397 -0.35693 -0.33886 -0.32939 -0.31579 -0.29648 -0.28972 -0.27675 -0.26709 -0.25499 -0.23564 -0.06010 -0.01904 -0.00741 -0.00640 0.00164 0.00694 0.01086 0.01434 0.01506 0.02072 0.02925 0.03064 0.03121 0.03342 0.03822 0.04268 0.04529 0.04705 0.04948 0.05094 0.05397 0.05773 0.06223 0.06676 0.06930 0.07192 0.07435 0.07618 0.07788 0.08209 0.08723 0.09061 0.09487 0.09614 0.09900 0.10250 0.10497 0.10676 0.11218 0.11553 0.11596 0.11824 0.12353 0.12868 0.12983 0.13088 0.13207 0.13565 0.13903 0.14260 0.14585 0.15130 0.15230 0.15467 0.15885 0.16239 0.16819 0.17074 0.17135 0.17509 0.17729 0.18109 0.18282 0.18405 0.18807 0.18891 0.19236 0.19350 0.19638 0.19788 0.19935 0.20315 0.20586 0.20882 0.21277 0.21440 0.21633 0.21880 0.22162 0.22268 0.22465 0.22726 0.23154 0.23181 0.23556 0.23686 0.23959 0.24363 0.24473 0.24652 0.25134 0.25622 0.25787 0.26043 0.26225 0.26510 0.27013 0.27095 0.27571 0.27765 0.28061 0.28337 0.28870 0.29059 0.29456 0.29668 0.30342 0.30566 0.30946 0.31296 0.31546 0.31683 0.32174 0.32369 0.32940 0.33346 0.33950 0.34231 0.34564 0.34834 0.35177 0.36061 0.36417 0.36732 0.37252 0.37857 0.38283 0.39163 0.39208 0.39690 0.39998 0.40894 0.41354 0.41876 0.42254 0.42521 0.43179 0.44400 0.44522 0.45180 0.45900 0.46784 0.47351 0.47374 0.48117 0.48944 0.49151 0.49644 0.50393 0.51811 0.52887 0.53083 0.53540 0.53647 0.54269 0.55180 0.55733 0.56646 0.57217 0.58068 0.58180 0.59625 0.59808 0.60379 0.60666 0.60843 0.61311 0.61951 0.62275 0.62634 0.62662 0.62998 0.63808 0.64413 0.65032 0.65409 0.65619 0.66040 0.66424 0.66672 0.67110 0.67465 0.67905 0.68506 0.68812 0.68901 0.69296 0.69746 0.69900 0.70213 0.70479 0.70893 0.71439 0.71844 0.71972 0.72051 0.72737 0.73116 0.73381 0.74207 0.74535 0.74660 0.75277 0.75602 0.75922 0.76258 0.76659 0.77384 0.78709 0.79165 0.80129 0.80420 0.80921 0.82267 0.82523 0.82844 0.83653 0.84712 0.85413 0.86602 0.87369 0.88373 0.89961 0.90042 0.90658 0.91364 0.92838 0.93618 0.94868 0.96284 0.97063 0.97761 0.99051 1.00244 1.00827 1.02337 1.03463 1.04347 1.05021 1.06394 1.07541 1.08006 1.09624 1.09837 1.10629 1.11297 1.12803 1.13609 1.14279 1.16357 1.18248 1.19568 1.20893 1.21263 1.23140 1.24814 1.25223 1.25292 1.26909 1.27884 1.28828 1.31517 1.32150 1.32526 1.34946 1.35400 1.36073 1.36326 1.38016 1.39372 1.40138 1.40959 1.41205 1.41731 1.42844 1.43188 1.44716 1.44882 1.45443 1.45641 1.45921 1.46408 1.47178 1.47881 1.49253 1.50092 1.50382 1.51329 1.52012 1.52171 1.53591 1.53907 1.54808 1.55292 1.56183 1.56874 1.57085 1.57615 1.58255 1.58976 1.59245 1.59719 1.60733 1.60976 1.61889 1.62114 1.62721 1.63174 1.64179 1.64565 1.65404 1.65856 1.67010 1.67714 1.68116 1.68436 1.69220 1.69898 1.70769 1.70985 1.71937 1.72108 1.72774 1.73172 1.73348 1.75083 1.75444 1.76364 1.76815 1.77897 1.78682 1.79081 1.79312 1.81419 1.82433 1.83413 1.84135 1.84761 1.85187 1.85587 1.87151 1.87670 1.88520 1.89116 1.90238 1.90782 1.91166 1.91820 1.93552 1.95010 1.95720 1.96836 1.98483 1.99240 1.99640 2.00953 2.02291 2.03434 2.03550 2.04082 2.05778 2.06459 2.07590 2.08414 2.09412 2.10030 2.11083 2.12492 2.13314 2.13648 2.14518 2.15173 2.16352 2.17066 2.17999 2.18275 2.18970 2.20207 2.21929 2.23438 2.25243 2.26876 2.27447 2.28590 2.30283 2.31151 2.31698 2.33835 2.33930 2.36025 2.37140 2.39100 2.40518 2.41568 2.42562 2.42825 2.43880 2.45909 2.46296 2.47647 2.48319 2.48854 2.49863 2.50511 2.50938 2.51922 2.53017 2.53698 2.54034 2.54145 2.54795 2.55084 2.55331 2.55614 2.56773 2.57382 2.58248 2.58765 2.60369 2.60457 2.61706 2.62634 2.64515 2.64826 2.65316 2.65999 2.67227 2.67979 2.68922 2.70555 2.71438 2.72318 2.73462 2.74693 2.74853 2.75724 2.76139 2.77170 2.78653 2.79818 2.81416 2.82550 2.83244 2.83462 2.84601 2.84891 2.85441 2.86883 2.88298 2.88811 2.89377 2.90065 2.90570 2.91639 2.93075 2.93454 2.94726 2.96418 2.96727 2.97693 3.00216 3.01756 3.03911 3.05199 3.06387 3.07582 3.08551 3.08678 3.09601 3.11109 3.12262 3.13792 3.15327 3.17434 3.18328 3.20779 3.21588 3.23227 3.24696 3.27165 3.28820 3.30685 3.34884 3.36479 3.37114 3.38159 3.44644 3.48518 3.53675 3.55685 3.57970 3.62318 3.64786 3.67506 3.68816 3.70342 3.73735 3.74757 3.75643 3.78722 3.79714 3.81275 3.81967 3.82324 3.82946 3.83428 3.84224 3.84296 3.86026 3.90042 3.91755 3.99153 4.04326 4.09156 4.15047 4.16207 4.21467 4.26231 4.27041 4.29930 4.31405 4.39041 4.39979 4.52316 4.56201 4.58882 5.08076 5.10937 5.14178 5.23447 5.29996 5.39232 5.66455 5.74836 5.90992 23.63012 23.68554 23.75431 23.79823 23.82295 23.86227 23.88321 23.88959 23.89714 23.92866 23.94137 23.96273 23.98249 23.98445 23.98976 24.00989 24.20591 24.24543 24.27526 49.92996 50.03110 50.03515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.176326 -0.212320 -0.287424 0.229489 0.594581 -0.094271 -0.539902 -0.501772 -0.059802 -0.583914 0.078903 -0.455294 -0.606874 -0.735733 -0.565784 0.780510 0.423015 -0.046893 -0.806393 -0.282339 -0.053230 -0.414439 0.145296 0.160990 0.135109 0.167091 0.146902 0.150580 0.148744 0.129027 0.090852 0.215203 0.134377 0.145676 0.144621 0.147765 0.148517 0.136172 0.192629 0.205703 0.190054 0.152245 0.176623 0.183847 0.131079 0.138069 0.131586 0.114803 -0.00000 3.3575 2.4378 0.2514 4.1568 -143.7118 -136.8060 -135.6763 -13.0284 -9.0767 -2.5388 -4.9804 1.9254 3.0551 -13.0284 -9.0767 -2.5388 165.0669 7.3868 -10.5299 31.6253 55.5755 41.0108 -4.9231 1.9049 14.1203 14.1602 -12377.2581 -2000.9381 -885.8331 -372.8498 -136.9151 -89.7459 -33.8092 6.9040 8.0305 -2494.6196 -2105.0828 -481.8774 -73.4130 -39.5448 -11.9007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2025-01-27T00:00:00.000 0 Wavefunction Allethrin CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6263728 RMSD=2.426e-09 Dipole=-1.3397134,-0.9368261,0.0453909 Quadrupole=-4.0824643,1.6142744,2.4681899,-9.9509865,6.2234693,1.7177768 PG=C01 [X(C19H26O3)] 0 0.3536241504 0.6635417754 -0.1960236012 0 -0.7619527941 0.1423900961 1.7043686736 0 4.6239369699 2.3981181987 -0.6735924357 0 -2.4784641401 -1.5838376947 -0.2995342533 0 -3.224640607 -0.3312940254 0.0940648716 0 -1.7912041279 -0.2181478964 -0.4353484561 0 -2.0570039387 -2.5366304311 0.8037692047 0 -2.8139088956 -2.2903623153 -1.6007953436 0 -4.343278906 0.2370898258 -0.6879821373 0 -0.7216059854 0.2011384944 0.4947530306 0 -5.4559048704 0.809020102 -0.2051680522 0 1.5082668837 1.1092162759 0.5651502298 0 -6.5129065406 1.3504233005 -1.1351841837 0 -5.7753340691 0.9748536694 1.2583266121 0 2.2322137432 2.2177098249 -0.1978711836 0 2.5245881598 -0.0089080005 0.7059619042 0 3.7445823696 0.3736484133 0.2815381302 0 3.6853384816 1.7519368443 -0.2565688576 0 2.1192242843 -1.3267166888 1.2717038798 0 5.0292202626 -0.4079155244 0.2749630859 0 5.1756947439 -1.2275928686 -0.9836520237 0 5.3118384639 -2.5506223124 -1.0176960311 0 -3.2692716493 -0.1837736152 1.1666783253 0 -1.6624010804 0.1381476184 -1.4499839847 0 -1.1753694757 -3.1118997982 0.5007795806 0 -1.8218683116 -2.0153990711 1.7308700205 0 -2.8659170548 -3.2471436978 1.0007470749 0 -1.9693501052 -2.907188007 -1.9225942287 0 -3.6777563503 -2.9478105044 -1.4607671521 0 -3.0484851402 -1.5986742065 -2.4109008735 0 -4.2388158414 0.1841040537 -1.7686181013 0 1.1578903812 1.4262592454 1.5497841849 0 -6.2480165315 1.2112975688 -2.1854423727 0 -7.4769251347 0.8589618438 -0.957601706 0 -6.6717172895 2.4214593436 -0.961758162 0 -5.9215726842 2.0345630763 1.4976720296 0 -6.7165351102 0.4677544518 1.5009756056 0 -5.0044084067 0.584934229 1.9220240456 0 2.1596914383 3.20146979 0.2682105592 0 1.8424631044 2.2975314071 -1.2152906104 0 1.6063187278 -1.1932338479 2.2282536728 0 2.968917124 -1.9973591776 1.3975502872 0 1.4010384172 -1.8122503191 0.6021806392 0 5.8530505752 0.3127859737 0.3294086364 0 5.0924366886 -1.0553393311 1.1537930273 0 5.1580909489 -0.6621744524 -1.9128306322 0 5.4131777094 -3.0871187138 -1.9543393612 0 5.3340708032 -3.1444100832 -0.1082737448 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3536,.6635,-.196;-.762,.1424,1.7044;4.6239,2.3981,-.6736;-2.4785,-1.5838,-.2995;-3.2246,-.3313,.0941;-1.7912,-.2181,-.4353;-2.057,-2.5366,.8038;-2.8139,-2.2904,-1.6008;-4.3433,.2371,-.688;-.7216,.2011,.4948;-5.4559,.809,-.2052;1.5083,1.1092,.5652;-6.5129,1.3504,-1.1352;-5.7753,.9749,1.2583;2.2322,2.2177,-.1979;2.5246,-.0089,.706;3.7446,.3736,.2815;3.6853,1.7519,-.2566;2.1192,-1.3267,1.2717;5.0292,-.4079,.275;5.1757,-1.2276,-.9837;5.3118,-2.5506,-1.0177;-3.2693,-.1838,1.1667;-1.6624,.1381,-1.45;-1.1754,-3.1119,.5008;-1.8219,-2.0154,1.7309;-2.8659,-3.2471,1.0007;-1.9693,-2.9072,-1.9226;-3.6778,-2.9478,-1.4608;-3.0485,-1.5987,-2.4109;-4.2388,.1841,-1.7686;1.1579,1.4263,1.5498;-6.248,1.2113,-2.1854;-7.4769,.859,-.9576;-6.6717,2.4215,-.9618;-5.9216,2.0346,1.4977;-6.7165,.4678,1.501;-5.0044,.5849,1.922;2.1597,3.2015,.2682;1.8425,2.2975,-1.2153;1.6063,-1.1932,2.2283;2.9689,-1.9974,1.3976;1.401,-1.8122,.6022;5.8531,.3128,.3294;5.0924,-1.0553,1.1538;5.1581,-.6622,-1.9128;5.4132,-3.0871,-1.9543;5.3341,-3.1444,-.1083; 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 Allethrin CONF2 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 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4195,-.7144,-.2296;.6882,-.2815,1.6973;-4.6553,-2.5032,-.8052;2.3673,1.591,-.2043;3.1387,.333,.1163;1.707,.222,-.4183;1.9285,2.4702,.9522;2.6868,2.3778,-1.4628;4.2673,-.1671,-.6974;.6473,-.2713,.4863;5.3917,-.7436,-.2487;-1.564,-1.2261,.5049;6.4579,-1.2094,-1.2086;5.7164,-.987,1.2028;-2.2669,-2.303,-.3205;-2.6021,-.1383,.7101;-3.8149,-.52,.2647;-3.7291,-1.8636,-.3519;-2.2222,1.1525,1.3507;-5.1148,.2349,.3035;-5.2793,1.1226,-.9058;-5.4417,2.4425,-.8636;3.1877,.1249,1.1787;1.5839,-.0777,-1.4518;1.0352,3.0443,.683;1.7051,1.8919,1.8478;2.7235,3.1841,1.1895;1.8297,2.9953,-1.7483;3.5376,3.0432,-1.2854;2.9339,1.7387,-2.3115;4.1603,-.054,-1.7732;-1.2061,-1.5922,1.4696;6.1889,-1.0154,-2.249;7.4123,-.7099,-1.0032;6.6382,-2.2853,-1.0972;5.884,-2.0556,1.3807;6.6477,-.4761,1.474;4.9389,-.6514,1.888;-2.1742,-3.3103,.0881;-1.8771,-2.3163,-1.3409;-1.7054,.9744,2.2979;-3.0849,1.7978,1.5152;-1.5147,1.69,.7101;-5.9241,-.504,.3166;-5.1896,.8293,1.2182;-5.2518,.6121,-1.866;-5.555,3.0299,-1.7677;-5.4744,2.9823,.0786; 0.5589487 0.1126216 0.1034401 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 640 RedAO= T EigKep= 1.59D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.95D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 645 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.626372760356 -965.626372760 1 9.613718727922e+02 -5.787527235044e+03 2.090332809983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 3.8555 321.58 0.0006 0.000 80 83 -0.19609 81 83 0.66247 -965.484686391 2 Singlet-A 4.3873 282.60 0.0007 0.000 82 83 0.70144 3 Singlet-A 4.9346 251.25 0.0237 0.000 79 83 -0.38441 80 83 0.55442 81 83 0.19384 4 Singlet-A 5.2510 236.12 0.2096 0.000 82 84 0.67670 82 88 -0.13333 5 Singlet-A 5.4126 229.06 0.1548 0.000 77 83 -0.18788 77 84 -0.10339 78 83 -0.35682 78 84 -0.15212 79 83 0.44236 80 83 0.26743 6 Singlet-A 5.5414 223.74 0.0247 0.000 82 85 0.16333 82 86 0.57656 82 87 0.35252 7 Singlet-A 5.6578 219.14 0.1862 0.000 77 83 0.30228 77 84 0.14688 78 83 0.36549 78 84 0.12905 79 83 0.35827 80 83 0.23542 8 Singlet-A 5.7930 214.02 0.0034 0.000 76 83 0.15659 77 83 -0.37534 77 84 -0.16056 78 83 0.47322 78 84 -0.16769 79 84 0.11539 80 84 0.13799 9 Singlet-A 5.8274 212.76 0.0054 0.000 76 83 -0.23146 77 83 0.36150 77 84 -0.25819 78 84 -0.30625 79 84 0.21750 80 84 0.22678 81 84 0.10469 10 Singlet-A 5.8711 211.18 0.0021 0.000 81 84 0.44339 81 85 0.23467 82 85 -0.40325 82 87 0.16782 PT19582.500S 2025-01-27T15:38:17.000 -19.17706 -19.11840 -19.11357 -10.31143 -10.26104 -10.25073 -10.21149 -10.20921 -10.19695 -10.19356 -10.19234 -10.18630 -10.18594 -10.18502 -10.18371 -10.18257 -10.17377 -10.17185 -10.16963 -10.16919 -10.16864 -10.16749 -1.11597 -1.04697 -1.03144 -0.89474 -0.87623 -0.81712 -0.80936 -0.77119 -0.75459 -0.74287 -0.71804 -0.70328 -0.69951 -0.68801 -0.67784 -0.63573 -0.58421 -0.57313 -0.56704 -0.56365 -0.54620 -0.52953 -0.50608 -0.49270 -0.48869 -0.47868 -0.47776 -0.46625 -0.45683 -0.45597 -0.44198 -0.44115 -0.43801 -0.43704 -0.43160 -0.42808 -0.41552 -0.41298 -0.40931 -0.40175 -0.39832 -0.39267 -0.39244 -0.38447 -0.37906 -0.37670 -0.37611 -0.37413 -0.36608 -0.36397 -0.35693 -0.33886 -0.32939 -0.31579 -0.29648 -0.28972 -0.27675 -0.26709 -0.25499 -0.23564 -0.06010 -0.01904 -0.00741 -0.00640 0.00164 0.00694 0.01086 0.01434 0.01506 0.02072 0.02925 0.03064 0.03121 0.03342 0.03822 0.04268 0.04529 0.04705 0.04948 0.05094 0.05397 0.05773 0.06223 0.06676 0.06930 0.07192 0.07435 0.07618 0.07788 0.08209 0.08723 0.09061 0.09487 0.09614 0.09900 0.10250 0.10497 0.10676 0.11218 0.11553 0.11596 0.11824 0.12353 0.12868 0.12983 0.13088 0.13207 0.13565 0.13903 0.14260 0.14585 0.15130 0.15230 0.15467 0.15885 0.16239 0.16819 0.17074 0.17135 0.17509 0.17729 0.18109 0.18282 0.18405 0.18807 0.18891 0.19236 0.19350 0.19638 0.19788 0.19935 0.20315 0.20586 0.20882 0.21277 0.21440 0.21633 0.21880 0.22162 0.22268 0.22465 0.22726 0.23154 0.23181 0.23556 0.23686 0.23959 0.24363 0.24473 0.24652 0.25134 0.25622 0.25787 0.26043 0.26225 0.26510 0.27013 0.27095 0.27571 0.27765 0.28061 0.28337 0.28870 0.29059 0.29456 0.29668 0.30342 0.30566 0.30946 0.31296 0.31546 0.31683 0.32174 0.32369 0.32940 0.33346 0.33950 0.34231 0.34564 0.34834 0.35177 0.36061 0.36417 0.36732 0.37252 0.37857 0.38283 0.39163 0.39208 0.39690 0.39998 0.40894 0.41354 0.41876 0.42254 0.42521 0.43179 0.44400 0.44522 0.45180 0.45900 0.46784 0.47351 0.47374 0.48117 0.48944 0.49151 0.49644 0.50393 0.51811 0.52887 0.53083 0.53540 0.53647 0.54269 0.55180 0.55733 0.56646 0.57217 0.58068 0.58180 0.59625 0.59808 0.60379 0.60666 0.60843 0.61311 0.61951 0.62275 0.62634 0.62662 0.62998 0.63808 0.64413 0.65032 0.65409 0.65619 0.66040 0.66424 0.66672 0.67110 0.67465 0.67905 0.68506 0.68812 0.68901 0.69296 0.69746 0.69900 0.70213 0.70479 0.70893 0.71439 0.71844 0.71972 0.72051 0.72737 0.73116 0.73381 0.74207 0.74535 0.74660 0.75277 0.75602 0.75922 0.76258 0.76659 0.77384 0.78709 0.79165 0.80129 0.80420 0.80921 0.82267 0.82523 0.82844 0.83653 0.84712 0.85413 0.86602 0.87369 0.88373 0.89961 0.90042 0.90658 0.91364 0.92838 0.93618 0.94868 0.96284 0.97063 0.97761 0.99051 1.00244 1.00827 1.02337 1.03463 1.04347 1.05021 1.06394 1.07541 1.08006 1.09624 1.09837 1.10629 1.11297 1.12803 1.13609 1.14279 1.16357 1.18248 1.19568 1.20893 1.21263 1.23140 1.24814 1.25223 1.25292 1.26909 1.27884 1.28828 1.31517 1.32150 1.32526 1.34946 1.35400 1.36073 1.36326 1.38016 1.39372 1.40138 1.40959 1.41205 1.41731 1.42844 1.43188 1.44716 1.44882 1.45443 1.45641 1.45921 1.46408 1.47178 1.47881 1.49253 1.50092 1.50382 1.51329 1.52012 1.52171 1.53591 1.53907 1.54808 1.55292 1.56183 1.56874 1.57085 1.57615 1.58255 1.58976 1.59245 1.59719 1.60733 1.60976 1.61889 1.62114 1.62721 1.63174 1.64179 1.64565 1.65404 1.65856 1.67010 1.67714 1.68116 1.68436 1.69220 1.69898 1.70769 1.70985 1.71937 1.72108 1.72774 1.73172 1.73348 1.75083 1.75444 1.76364 1.76815 1.77897 1.78682 1.79081 1.79312 1.81419 1.82433 1.83413 1.84135 1.84761 1.85187 1.85587 1.87151 1.87670 1.88520 1.89116 1.90238 1.90782 1.91166 1.91820 1.93552 1.95010 1.95720 1.96836 1.98483 1.99240 1.99640 2.00953 2.02291 2.03434 2.03550 2.04082 2.05778 2.06459 2.07590 2.08414 2.09412 2.10030 2.11083 2.12492 2.13314 2.13648 2.14518 2.15173 2.16352 2.17066 2.17999 2.18275 2.18970 2.20207 2.21929 2.23438 2.25243 2.26876 2.27447 2.28590 2.30283 2.31151 2.31698 2.33835 2.33930 2.36025 2.37140 2.39100 2.40518 2.41568 2.42562 2.42825 2.43880 2.45909 2.46296 2.47647 2.48319 2.48854 2.49863 2.50511 2.50938 2.51922 2.53017 2.53698 2.54034 2.54145 2.54795 2.55084 2.55331 2.55614 2.56773 2.57382 2.58248 2.58765 2.60369 2.60457 2.61706 2.62634 2.64515 2.64826 2.65316 2.65999 2.67227 2.67979 2.68922 2.70555 2.71438 2.72318 2.73462 2.74693 2.74853 2.75724 2.76139 2.77170 2.78653 2.79818 2.81416 2.82550 2.83244 2.83462 2.84601 2.84891 2.85441 2.86883 2.88298 2.88811 2.89377 2.90065 2.90570 2.91639 2.93075 2.93454 2.94726 2.96418 2.96727 2.97693 3.00216 3.01756 3.03911 3.05199 3.06387 3.07582 3.08551 3.08678 3.09601 3.11109 3.12262 3.13792 3.15327 3.17434 3.18328 3.20779 3.21588 3.23227 3.24696 3.27165 3.28820 3.30685 3.34884 3.36479 3.37114 3.38159 3.44644 3.48518 3.53675 3.55685 3.57970 3.62318 3.64786 3.67506 3.68816 3.70342 3.73735 3.74757 3.75643 3.78722 3.79714 3.81275 3.81967 3.82324 3.82946 3.83428 3.84224 3.84296 3.86026 3.90042 3.91755 3.99153 4.04326 4.09156 4.15047 4.16207 4.21467 4.26231 4.27041 4.29930 4.31405 4.39041 4.39979 4.52316 4.56201 4.58882 5.08076 5.10937 5.14178 5.23447 5.29996 5.39232 5.66455 5.74836 5.90992 23.63012 23.68554 23.75431 23.79823 23.82295 23.86227 23.88321 23.88959 23.89714 23.92866 23.94137 23.96273 23.98249 23.98445 23.98976 24.00989 24.20591 24.24543 24.27526 49.92996 50.03110 50.03515 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.176326 -0.212320 -0.287424 0.229489 0.594581 -0.094271 -0.539902 -0.501772 -0.059802 -0.583914 0.078903 -0.455294 -0.606874 -0.735733 -0.565784 0.780510 0.423015 -0.046893 -0.806393 -0.282339 -0.053230 -0.414439 0.145296 0.160990 0.135109 0.167091 0.146902 0.150580 0.148744 0.129027 0.090852 0.215203 0.134377 0.145676 0.144621 0.147765 0.148517 0.136172 0.192629 0.205703 0.190054 0.152245 0.176623 0.183847 0.131079 0.138069 0.131586 0.114803 -0.00000 3.3575 2.4378 0.2514 4.1568 -143.7118 -136.8060 -135.6763 -13.0284 -9.0767 -2.5388 -4.9804 1.9254 3.0551 -13.0284 -9.0767 -2.5388 165.0669 7.3868 -10.5299 31.6253 55.5755 41.0108 -4.9231 1.9049 14.1203 14.1602 -12377.2581 -2000.9381 -885.8331 -372.8498 -136.9151 -89.7459 -33.8092 6.9040 8.0305 -2494.6196 -2105.0828 -481.8774 -73.4130 -39.5448 -11.9007 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2025-01-27T00:00:00.000 0 Electronic spectrum Allethrin CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6263728 RMSD=2.311e-09 PG=C01 [X(C19H26O3)] 0 0.3536241504 0.6635417754 -0.1960236012 0 -0.7619527941 0.1423900961 1.7043686736 0 4.6239369699 2.3981181987 -0.6735924357 0 -2.4784641401 -1.5838376947 -0.2995342533 0 -3.224640607 -0.3312940254 0.0940648716 0 -1.7912041279 -0.2181478964 -0.4353484561 0 -2.0570039387 -2.5366304311 0.8037692047 0 -2.8139088956 -2.2903623153 -1.6007953436 0 -4.343278906 0.2370898258 -0.6879821373 0 -0.7216059854 0.2011384944 0.4947530306 0 -5.4559048704 0.809020102 -0.2051680522 0 1.5082668837 1.1092162759 0.5651502298 0 -6.5129065406 1.3504233005 -1.1351841837 0 -5.7753340691 0.9748536694 1.2583266121 0 2.2322137432 2.2177098249 -0.1978711836 0 2.5245881598 -0.0089080005 0.7059619042 0 3.7445823696 0.3736484133 0.2815381302 0 3.6853384816 1.7519368443 -0.2565688576 0 2.1192242843 -1.3267166888 1.2717038798 0 5.0292202626 -0.4079155244 0.2749630859 0 5.1756947439 -1.2275928686 -0.9836520237 0 5.3118384639 -2.5506223124 -1.0176960311 0 -3.2692716493 -0.1837736152 1.1666783253 0 -1.6624010804 0.1381476184 -1.4499839847 0 -1.1753694757 -3.1118997982 0.5007795806 0 -1.8218683116 -2.0153990711 1.7308700205 0 -2.8659170548 -3.2471436978 1.0007470749 0 -1.9693501052 -2.907188007 -1.9225942287 0 -3.6777563503 -2.9478105044 -1.4607671521 0 -3.0484851402 -1.5986742065 -2.4109008735 0 -4.2388158414 0.1841040537 -1.7686181013 0 1.1578903812 1.4262592454 1.5497841849 0 -6.2480165315 1.2112975688 -2.1854423727 0 -7.4769251347 0.8589618438 -0.957601706 0 -6.6717172895 2.4214593436 -0.961758162 0 -5.9215726842 2.0345630763 1.4976720296 0 -6.7165351102 0.4677544518 1.5009756056 0 -5.0044084067 0.584934229 1.9220240456 0 2.1596914383 3.20146979 0.2682105592 0 1.8424631044 2.2975314071 -1.2152906104 0 1.6063187278 -1.1932338479 2.2282536728 0 2.968917124 -1.9973591776 1.3975502872 0 1.4010384172 -1.8122503191 0.6021806392 0 5.8530505752 0.3127859737 0.3294086364 0 5.0924366886 -1.0553393311 1.1537930273 0 5.1580909489 -0.6621744524 -1.9128306322 0 5.4131777094 -3.0871187138 -1.9543393612 0 5.3340708032 -3.1444100832 -0.1082737448 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3536,.6635,-.196;-.762,.1424,1.7044;4.6239,2.3981,-.6736;-2.4785,-1.5838,-.2995;-3.2246,-.3313,.0941;-1.7912,-.2181,-.4353;-2.057,-2.5366,.8038;-2.8139,-2.2904,-1.6008;-4.3433,.2371,-.688;-.7216,.2011,.4948;-5.4559,.809,-.2052;1.5083,1.1092,.5652;-6.5129,1.3504,-1.1352;-5.7753,.9749,1.2583;2.2322,2.2177,-.1979;2.5246,-.0089,.706;3.7446,.3736,.2815;3.6853,1.7519,-.2566;2.1192,-1.3267,1.2717;5.0292,-.4079,.275;5.1757,-1.2276,-.9837;5.3118,-2.5506,-1.0177;-3.2693,-.1838,1.1667;-1.6624,.1381,-1.45;-1.1754,-3.1119,.5008;-1.8219,-2.0154,1.7309;-2.8659,-3.2471,1.0007;-1.9693,-2.9072,-1.9226;-3.6778,-2.9478,-1.4608;-3.0485,-1.5987,-2.4109;-4.2388,.1841,-1.7686;1.1579,1.4263,1.5498;-6.248,1.2113,-2.1854;-7.4769,.859,-.9576;-6.6717,2.4215,-.9618;-5.9216,2.0346,1.4977;-6.7165,.4678,1.501;-5.0044,.5849,1.922;2.1597,3.2015,.2682;1.8425,2.2975,-1.2153;1.6063,-1.1932,2.2283;2.9689,-1.9974,1.3976;1.401,-1.8122,.6022;5.8531,.3128,.3294;5.0924,-1.0553,1.1538;5.1581,-.6622,-1.9128;5.4132,-3.0871,-1.9543;5.3341,-3.1444,-.1083; 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 Allethrin CONF2 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 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1224 A 1092 A 1092 1562 1224 82 82 1770.2445425181 48 48 48 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0483630098 0.000000 2.264421 0.000000 4.633832 6.304825 0.000000 3.616926 3.153078 8.151073 0.000000 3.725296 2.980316 8.345008 1.510154 0.000000 2.331296 2.401611 6.932218 1.534888 1.532260 0.000000 4.129384 3.108921 8.436191 1.517472 2.594333 2.642238 0.000000 4.553262 4.588346 8.840990 1.518216 2.622823 2.588100 2.532881 0.000000 4.741812 4.307924 9.223948 2.635186 1.478516 2.604640 3.891773 3.091960 0.000000 1.359084 1.211713 5.896319 2.627467 2.590216 1.478151 3.061725 3.869965 3.810075 0.000000 5.811357 5.111156 10.215080 3.820972 2.523568 3.812885 4.874819 4.305124 1.340951 4.824209 0.000000 1.453001 2.717806 3.592096 4.888174 4.969648 3.694510 5.104928 5.910132 6.047440 2.408712 7.013073 0.000000 6.964415 6.526551 11.195535 5.058154 3.892547 5.024406 6.222845 5.211017 2.479271 6.125089 1.508410 8.202959 0.000000 6.306836 5.101563 10.672527 4.454569 3.093148 4.490554 5.134503 5.254165 2.526499 5.169318 1.507101 7.317745 2.532580 0.000000 2.438143 4.109806 2.445240 6.054138 6.029918 4.709319 6.481082 6.910446 6.884778 3.642985 7.816113 1.528090 8.837866 8.233227 0.000000 2.445169 3.438177 3.479111 5.340595 5.790681 4.469053 5.233539 6.247056 7.012217 3.259832 8.073873 1.517544 9.322763 8.376252 2.420790 0.000000 3.436670 4.731468 2.404998 6.549481 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4.114861 2.518339 1.330451 0.000000 3.962357 2.584984 8.506204 2.176083 1.083630 2.179990 2.671560 3.507703 2.184121 2.662751 2.765677 4.985833 4.263039 2.762456 6.155929 5.814779 7.091427 7.357935 5.509377 8.349273 8.776727 9.165638 0.000000 2.431628 3.280361 6.725199 2.225922 2.246120 1.083061 3.519880 2.691909 2.788825 2.161265 4.048494 3.880319 5.009602 4.995122 4.589160 4.711752 5.682350 5.711994 4.884066 6.931913 6.988724 7.487080 3.087489 0.000000 4.132471 3.494273 8.085258 2.161835 3.478031 3.103126 1.095453 2.788611 4.760729 3.343974 5.847646 5.002386 7.146888 6.199605 6.364313 4.833254 6.033493 6.917873 3.825644 6.771961 6.788974 6.686155 3.660843 3.821713 0.000000 3.952520 2.404200 8.173676 2.177132 2.735528 2.814881 1.089260 3.487082 4.157170 2.766153 4.993176 4.712953 6.445841 4.979438 6.170481 4.895725 6.228442 6.962188 4.027074 7.186173 7.546864 7.663606 2.401695 3.844610 1.770140 0.000000 5.204918 4.051011 9.527345 2.146494 3.074562 3.520255 1.094518 2.772392 4.144187 4.092035 4.961324 6.188788 6.245027 5.133840 7.569164 6.295285 7.571400 8.336102 5.349121 8.421471 8.525488 8.451919 3.094263 4.349107 1.768109 1.772093 0.000000 4.596452 4.890051 8.554397 2.155174 3.503983 3.078079 2.752826 1.094216 4.128715 4.130633 5.377343 5.866361 6.276239 6.298732 6.847802 5.958592 6.947741 7.513893 5.423824 7.749555 7.399616 7.345862 4.318609 3.097038 2.558330 3.763621 3.076577 0.000000 5.558189 5.298050 9.905388 2.155733 3.077170 3.472984 2.814966 1.094568 3.344205 4.741177 4.341903 6.889023 5.159350 5.213501 7.950173 7.197287 8.316179 8.817760 6.610547 9.234461 9.031632 9.009267 3.835392 3.685771 3.183792 3.807921 2.609164 1.770194 0.000000 4.647327 5.019460 8.823755 2.187010 2.812852 2.718348 3.492406 1.090747 2.831072 4.134793 4.056836 6.078942 4.725129 5.246140 6.880993 6.580375 7.568689 7.823818 6.351438 8.595411 8.355350 8.528906 3.853539 2.420979 3.778399 4.339645 3.793432 1.764988 1.766042 0.000000 4.877850 4.914464 9.200507 2.895283 2.182607 2.816064 4.333575 2.860334 1.086966 4.182571 2.077547 6.271465 2.633064 3.485480 6.962544 7.204473 8.244617 8.218066 7.207691 9.509112 9.552071 9.962811 3.113088 2.596450 5.039694 4.788096 4.618192 3.838003 3.196631 2.237792 0.000000 2.067952 2.314738 4.231004 5.069885 4.941122 3.916885 5.157187 6.286065 6.056780 2.479217 6.870453 1.092146 8.127480 6.954014 2.198832 2.153974 3.067151 3.123615 2.929227 4.469515 5.440954 6.297843 4.726388 4.314149 5.209549 4.555959 6.191378 6.373053 7.181879 6.521568 6.455942 0.000000 6.916609 6.809559 11.040544 5.057564 4.088587 4.996931 6.367648 4.939284 2.611416 6.224555 2.170427 8.230195 1.092046 3.484089 8.767988 9.317066 10.326649 10.133330 9.402345 11.655536 11.742813 12.212531 4.696366 4.766594 7.185929 6.733488 6.439573 5.944577 4.942628 4.264244 2.294724 8.297324 0.000000 7.869923 7.258816 12.201661 5.602226 4.539233 5.810365 6.633854 5.663538 3.206113 6.940922 2.157122 9.116747 1.096541 2.796280 9.833146 10.175997 11.300143 11.219848 10.091238 12.630434 12.823540 13.235609 4.827443 5.879686 7.589745 6.889811 6.477394 6.741549 5.401701 5.269073 3.405662 9.009376 1.772555 0.000000 7.282310 6.872242 11.299353 5.836464 4.535940 5.573513 6.999666 6.123097 3.204380 6.515756 2.156522 8.424107 1.096547 2.797311 8.938961 9.657122 10.688247 10.402603 9.814165 12.101520 12.396662 12.974218 4.784780 5.526764 7.935170 7.103309 7.104126 7.171467 6.167809 5.602615 3.402321 8.282574 1.772404 1.757776 0.000000 6.642770 5.499520 10.772852 5.308274 3.852380 5.086376 6.025961 6.161417 3.240217 5.604190 2.149062 7.545090 2.783820 1.096201 8.330225 8.725836 9.882923 9.769851 8.718009 11.286301 11.829961 12.391147 3.473511 5.515941 7.071515 5.767508 6.122123 7.192996 6.213785 6.060692 4.113942 7.105740 3.788095 3.135208 2.600231 0.000000 7.273602 5.966932 11.707321 5.041043 3.848533 5.336544 5.587813 5.697252 3.236833 6.084632 2.148622 8.302687 2.787455 1.096306 9.275157 9.287498 10.532372 10.627185 9.019054 11.841988 12.266732 12.654488 3.524183 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2.438677 0.000000 6.270012 7.158927 5.616360 7.969170 9.011443 7.709704 7.471894 8.327460 10.267507 6.944606 11.491848 5.760522 12.712551 11.927062 6.195311 4.288070 3.880098 5.168609 3.942535 2.779965 2.113187 1.086337 9.187403 7.843850 6.537952 7.474261 8.275281 7.529143 9.114873 8.829419 10.270146 6.409419 12.547174 13.448790 13.260705 12.493612 12.682843 11.176505 7.105534 6.559843 4.812752 3.029387 4.212854 3.523224 2.452635 3.073904 1.848648 0.000000 C19H26O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4195,-.7144,-.2296;.6882,-.2815,1.6973;-4.6553,-2.5032,-.8052;2.3673,1.591,-.2043;3.1387,.333,.1163;1.707,.222,-.4183;1.9285,2.4702,.9522;2.6868,2.3778,-1.4628;4.2673,-.1671,-.6974;.6473,-.2713,.4863;5.3917,-.7436,-.2487;-1.564,-1.2261,.5049;6.4579,-1.2094,-1.2086;5.7164,-.987,1.2028;-2.2669,-2.303,-.3205;-2.6021,-.1383,.7101;-3.8149,-.52,.2647;-3.7291,-1.8636,-.3519;-2.2222,1.1525,1.3507;-5.1148,.2349,.3035;-5.2793,1.1226,-.9058;-5.4417,2.4425,-.8636;3.1877,.1249,1.1787;1.5839,-.0777,-1.4518;1.0352,3.0443,.683;1.7051,1.8919,1.8478;2.7235,3.1841,1.1895;1.8297,2.9953,-1.7483;3.5376,3.0432,-1.2854;2.9339,1.7387,-2.3115;4.1603,-.054,-1.7732;-1.2061,-1.5922,1.4696;6.1889,-1.0154,-2.249;7.4123,-.7099,-1.0032;6.6382,-2.2853,-1.0972;5.884,-2.0556,1.3807;6.6477,-.4761,1.474;4.9389,-.6514,1.888;-2.1742,-3.3103,.0881;-1.8771,-2.3163,-1.3409;-1.7054,.9744,2.2979;-3.0849,1.7978,1.5152;-1.5147,1.69,.7101;-5.9241,-.504,.3166;-5.1896,.8293,1.2182;-5.2518,.6121,-1.866;-5.555,3.0299,-1.7677;-5.4744,2.9823,.0786; 0.5589487 0.1126216 0.1034401 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1092 RedAO= T EigKep= 1.22D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 9.90D-07 NBFU= 1090 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= 1165 1161 1162 1165 1165 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.633085726758 -965.690404891293 -0.057319164535 -965.690412205372 -0.000007314080 -965.690620629054 -0.000208423682 -965.690661408277 -0.000040779223 -965.690666850918 -0.000005442642 -965.690667192712 -0.000000341794 -965.690667243208 -0.000000050496 -965.690667245306 -0.000000002098 -965.690667245865 -0.000000000559 -965.690667246040 -0.000000000176 -965.690667245895 0.000000000146 -965.690667246 12 9.611183702400e+02 -5.787592811173e+03 2.090587594179e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321603134 LenY= 11320103734 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. PT15709.700S 2025-01-27T16:11:17.000 -19.17652 -19.11657 -19.11227 -10.30817 -10.25852 -10.24849 -10.21019 -10.20822 -10.19551 -10.19233 -10.19094 -10.18455 -10.18447 -10.18444 -10.18275 -10.18093 -10.17247 -10.17094 -10.16833 -10.16786 -10.16764 -10.16607 -1.11199 -1.04305 -1.02760 -0.89308 -0.87399 -0.81601 -0.80801 -0.76974 -0.75334 -0.74152 -0.71679 -0.70240 -0.69872 -0.68641 -0.67639 -0.63432 -0.58271 -0.57205 -0.56594 -0.56233 -0.54522 -0.52823 -0.50512 -0.49150 -0.48757 -0.47762 -0.47651 -0.46543 -0.45579 -0.45494 -0.44160 -0.44003 -0.43751 -0.43616 -0.43076 -0.42725 -0.41457 -0.41197 -0.40862 -0.40059 -0.39741 -0.39206 -0.39200 -0.38358 -0.37812 -0.37571 -0.37514 -0.37325 -0.36530 -0.36328 -0.35619 -0.33815 -0.32920 -0.31503 -0.29591 -0.28909 -0.27651 -0.26680 -0.25435 -0.23571 -0.05942 -0.01844 -0.00816 -0.00740 0.00066 0.00640 0.00993 0.01344 0.01394 0.01955 0.02804 0.02963 0.03025 0.03228 0.03744 0.04184 0.04418 0.04574 0.04861 0.05012 0.05285 0.05618 0.06123 0.06500 0.06754 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0.43634 0.44086 0.44633 0.44826 0.45114 0.45330 0.45714 0.46198 0.46450 0.46802 0.47205 0.47403 0.47853 0.48349 0.48469 0.49524 0.49914 0.50478 0.50711 0.50937 0.51659 0.51886 0.52299 0.52569 0.52829 0.52977 0.53451 0.53890 0.54286 0.54309 0.54792 0.55057 0.55460 0.55551 0.55988 0.56684 0.56902 0.57299 0.57401 0.57840 0.57972 0.58190 0.58601 0.58894 0.59119 0.59375 0.59587 0.59717 0.60367 0.60701 0.60865 0.61357 0.61726 0.62229 0.62480 0.63091 0.63316 0.63498 0.63988 0.64243 0.64446 0.64844 0.65255 0.65722 0.65816 0.66058 0.66295 0.66704 0.67186 0.67352 0.67766 0.68033 0.68074 0.68804 0.69232 0.70208 0.70534 0.70616 0.70769 0.71299 0.71731 0.72567 0.72729 0.73242 0.73866 0.73990 0.74343 0.74735 0.74859 0.75448 0.75580 0.76115 0.76440 0.76539 0.77342 0.78108 0.78373 0.78803 0.79519 0.79601 0.79792 0.80895 0.81518 0.81793 0.83083 0.83573 0.83733 0.84001 0.84604 0.85037 0.85727 0.86077 0.86276 0.87026 0.88162 0.88378 0.88793 0.89421 0.89854 0.90263 0.90892 0.91421 0.92223 0.92641 0.93810 0.93979 0.94680 0.94965 0.95909 0.96057 0.96738 0.97424 0.97953 0.98262 0.98406 0.98999 0.99564 0.99907 1.00380 1.01209 1.02009 1.02217 1.02508 1.02953 1.03309 1.04497 1.05057 1.05749 1.05870 1.06479 1.06730 1.07114 1.07555 1.08324 1.08554 1.09018 1.09660 1.10033 1.10829 1.11006 1.11190 1.11590 1.11727 1.11915 1.12393 1.12919 1.13274 1.13711 1.13982 1.14169 1.14993 1.15309 1.15386 1.16185 1.16833 1.17194 1.17668 1.17763 1.18795 1.18909 1.19479 1.19601 1.20090 1.20266 1.21199 1.21522 1.22057 1.22485 1.23186 1.23300 1.24244 1.24590 1.25239 1.25388 1.25604 1.26041 1.26628 1.26953 1.27755 1.28126 1.28706 1.29001 1.29298 1.29463 1.30120 1.30888 1.31284 1.31929 1.32486 1.32929 1.33198 1.33552 1.33711 1.34230 1.34600 1.35312 1.35555 1.35803 1.36229 1.36491 1.36666 1.37371 1.37553 1.37952 1.38288 1.39007 1.39526 1.40039 1.40605 1.40856 1.41611 1.41787 1.42123 1.42404 1.42931 1.43652 1.44372 1.44551 1.45102 1.45403 1.45854 1.46236 1.46975 1.47340 1.47736 1.48449 1.48789 1.49234 1.49673 1.50534 1.51296 1.51539 1.52093 1.52437 1.53110 1.53486 1.54568 1.54705 1.55506 1.55624 1.56460 1.57201 1.57609 1.58083 1.58503 1.59187 1.59626 1.59895 1.60983 1.61439 1.62020 1.63231 1.63817 1.65293 1.66004 1.66736 1.67041 1.67444 1.67885 1.68575 1.68941 1.69324 1.70058 1.71297 1.71807 1.72599 1.73532 1.73669 1.74304 1.74487 1.76309 1.76886 1.77263 1.78070 1.79235 1.80140 1.80668 1.81002 1.82530 1.83055 1.84618 1.84750 1.85247 1.85902 1.87648 1.88063 1.88690 1.89718 1.90406 1.91303 1.91825 1.92588 1.92927 1.93698 1.94487 1.95367 1.95774 1.96067 1.97288 1.98598 1.99037 1.99509 1.99697 2.01695 2.02119 2.02202 2.02889 2.05120 2.05853 2.05996 2.06955 2.08046 2.08795 2.08939 2.10213 2.11261 2.11948 2.13669 2.14282 2.14993 2.15702 2.16131 2.17489 2.17825 2.18281 2.19511 2.20244 2.20834 2.21249 2.22019 2.23290 2.23926 2.24793 2.26189 2.26924 2.28235 2.29114 2.30667 2.31179 2.32028 2.32911 2.33496 2.35368 2.36656 2.37819 2.38275 2.39044 2.41133 2.41660 2.42359 2.43545 2.45442 2.45961 2.46658 2.48373 2.50021 2.50651 2.52124 2.53220 2.54209 2.57016 2.58838 2.60194 2.62810 2.63577 2.64627 2.65826 2.67846 2.68828 2.69412 2.71669 2.73983 2.75471 2.77179 2.78378 2.78916 2.79939 2.80265 2.80796 2.81451 2.81810 2.82405 2.83435 2.84067 2.85548 2.86217 2.86664 2.87215 2.88121 2.88295 2.89134 2.90146 2.90649 2.91007 2.91516 2.92318 2.92946 2.94784 2.95044 2.95459 2.95866 2.96005 2.96414 2.97844 2.97875 2.98483 2.99102 3.00091 3.00542 3.00827 3.01221 3.02125 3.02737 3.03282 3.03835 3.04567 3.05060 3.05815 3.06577 3.07145 3.08270 3.08379 3.08899 3.09248 3.09647 3.11574 3.12137 3.13085 3.13810 3.14532 3.14735 3.15367 3.15713 3.16841 3.17361 3.17851 3.18217 3.18823 3.20631 3.21243 3.22189 3.22465 3.22801 3.23461 3.24234 3.24681 3.24929 3.25216 3.25725 3.26213 3.26330 3.27299 3.27799 3.28650 3.29008 3.29418 3.29769 3.30673 3.31787 3.32915 3.33161 3.33865 3.34278 3.34578 3.35787 3.36200 3.36602 3.36957 3.38239 3.39002 3.39555 3.40283 3.41200 3.41705 3.42438 3.43570 3.44408 3.44946 3.46296 3.47324 3.49753 3.50483 3.51163 3.51488 3.52279 3.52565 3.53396 3.54567 3.56183 3.57044 3.57772 3.58395 3.59094 3.59509 3.61679 3.62154 3.62590 3.63531 3.64281 3.64527 3.66353 3.66982 3.67802 3.68068 3.68483 3.69326 3.69470 3.70641 3.72148 3.73046 3.73521 3.74184 3.75557 3.76294 3.77462 3.78734 3.79976 3.80129 3.82665 3.83450 3.84787 3.85465 3.86443 3.87058 3.88569 3.90012 3.91349 3.91819 3.92323 3.94130 3.94415 3.94738 3.96131 3.96939 3.98710 3.98961 3.99518 4.01792 4.02512 4.04386 4.04636 4.05374 4.05881 4.07667 4.08955 4.10620 4.11303 4.13452 4.13600 4.15253 4.15909 4.17281 4.19165 4.20152 4.20934 4.22893 4.23756 4.24822 4.24958 4.26775 4.26898 4.28115 4.28986 4.29775 4.31927 4.32105 4.33186 4.34016 4.34253 4.34827 4.35045 4.36022 4.36199 4.36660 4.36945 4.37415 4.37883 4.38076 4.38845 4.39372 4.39846 4.41217 4.41486 4.42523 4.42573 4.43426 4.44034 4.45080 4.45904 4.46676 4.48795 4.49074 4.50004 4.50761 4.50829 4.51332 4.52726 4.53142 4.53321 4.53718 4.54937 4.55489 4.56139 4.56490 4.57623 4.58433 4.59068 4.60564 4.61551 4.62428 4.63673 4.64634 4.65237 4.66146 4.66885 4.67346 4.69334 4.69733 4.70295 4.71728 4.73753 4.74032 4.75931 4.76270 4.77475 4.78021 4.79307 4.80658 4.81787 4.83185 4.84596 4.85704 4.87711 4.90616 4.90764 4.94120 4.97377 4.98458 4.98696 5.01785 5.07711 5.10776 5.11455 5.11702 5.13088 5.17625 5.22595 5.24192 5.30112 5.30826 5.34217 5.36921 5.39135 5.41392 5.43827 5.44519 5.46928 5.49690 5.51110 5.52661 5.53466 5.54559 5.56345 5.57327 5.57956 5.61411 5.62155 5.63534 5.65469 5.68481 5.68788 5.69992 5.71625 5.73765 5.75146 5.75326 5.76612 5.76809 5.77059 5.77873 5.78612 5.80544 5.80977 5.81227 5.82030 5.83661 5.84854 5.85523 5.87535 5.87597 5.90500 5.92285 6.01116 6.03355 6.11840 6.11977 6.14466 6.18135 6.33805 6.36719 6.44506 6.60084 6.63734 6.68623 6.95677 7.06942 7.08906 7.10272 7.12990 7.15387 7.17875 7.18369 7.19085 7.22017 7.22405 7.22863 7.24645 7.26534 7.27920 7.28772 7.29264 7.29630 7.32049 7.33694 7.34361 7.35610 7.37743 7.38390 7.39663 7.41990 7.42293 7.43241 7.44469 7.44879 7.45638 7.46344 7.49272 7.50103 7.53067 7.56050 7.57055 7.57869 7.59285 7.61532 7.63111 7.64038 7.66136 7.66730 7.69822 7.70639 7.71195 7.73301 7.74965 7.78032 7.79163 7.79667 7.81525 7.82308 7.83416 7.85296 7.87718 7.88044 7.91069 7.93766 7.96505 7.98707 8.01497 8.03010 8.04304 8.05087 8.05903 8.07248 8.08128 8.09431 8.10099 8.11459 8.11757 8.12286 8.14676 8.15511 8.17509 8.22461 8.25653 8.27346 8.30240 8.32747 8.39681 8.40813 8.44691 8.44986 8.48683 8.59935 8.61323 8.61887 8.64180 8.69386 8.73417 8.75654 8.85217 9.03194 9.29000 14.41623 14.44023 14.45481 14.46241 14.47679 14.50302 14.61414 14.69106 14.70556 14.81204 14.83640 14.97745 15.05142 15.10255 15.22035 24.12532 24.23722 24.24803 24.32599 24.43320 24.43452 24.43930 24.50885 24.51923 24.55523 24.58187 24.63057 24.66124 24.75746 25.11703 25.16106 25.68382 25.73269 25.76634 50.25869 50.44704 50.51705 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H -0.494038 -0.697937 -0.783828 0.366112 0.193476 -0.286733 -0.550229 -0.434348 -0.544856 0.365180 0.421003 0.615190 -0.554352 -0.517850 -0.034729 0.258969 0.155855 -0.042686 -0.654021 -0.177114 0.042923 -0.547676 0.137910 0.120215 0.145751 0.171368 0.137585 0.143054 0.144193 0.146608 0.125802 0.159580 0.126530 0.157272 0.156025 0.153379 0.154445 0.154085 0.158312 0.180780 0.176561 0.146324 0.203093 0.155818 0.124807 0.134496 0.152688 0.135006 -0.00000 3.3120 2.4024 0.2339 4.0982 -143.3525 -136.6620 -135.4941 -12.8263 -8.9262 -2.5115 -4.8496 1.8409 3.0087 -12.8263 -8.9262 -2.5115 160.8415 6.5284 -9.7314 31.4861 54.8165 41.1223 -5.2801 1.4895 13.9150 13.9653 -12349.0244 -1999.9227 -885.2263 -362.8809 -133.5289 -86.8291 -32.8977 6.9622 8.0721 -2489.7748 -2105.4825 -481.9961 -72.2361 -39.0650 -10.3773 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2025-01-27T00:00:00.000 0 Single Point Allethrin CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6906672 RMSD=1.553e-09 Dipole=-1.3215489,-0.9228868,0.0392699 Quadrupole=-3.9793356,1.5477578,2.4315778,-9.7978326,6.1197901,1.6978198 PG=C01 [X(C19H26O3)] 0 0.3536241504 0.6635417754 -0.1960236012 0 -0.7619527941 0.1423900961 1.7043686736 0 4.6239369699 2.3981181987 -0.6735924357 0 -2.4784641401 -1.5838376947 -0.2995342533 0 -3.224640607 -0.3312940254 0.0940648716 0 -1.7912041279 -0.2181478964 -0.4353484561 0 -2.0570039387 -2.5366304311 0.8037692047 0 -2.8139088956 -2.2903623153 -1.6007953436 0 -4.343278906 0.2370898258 -0.6879821373 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