Gaussian 16 GINC-GARGANTILLA APULGAR Optimization Allethrin_RR CONF61 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:-.1285,.7448,-.2682;1.0519,.4279,-2.1399;-3.5705,-2.2788,-.9924;3.3721,1.7188,-.449;3.5063,.2353,-.4275;2.174,.8649,-.0681;3.9704,2.5191,.6838;3.4129,2.4366,-1.7757;4.2949,-.4755,.6118;1.0159,.6626,-.9599;3.9533,-1.6332,1.1798;-1.3397,.5041,-.9822;4.8227,-2.2807,2.2148;2.6956,-2.3772,.847;-1.5766,-.9577,-1.3302;-2.4765,.875,-.0699;-3.3999,-.1024,.0298;-2.9593,-1.2625,-.7849;-2.4796,2.2161,.5697;-4.6325,-.0421,.7964;-5.5294,-1.0212,.9415;-6.7703,-.8866,1.755;3.5134,-.2253,-1.413;1.9248,.8734,.9867;3.9025,2.0024,1.6411;5.0253,2.727,.4932;3.4596,3.4778,.787;3.0352,1.8307,-2.5952;2.8284,3.3582,-1.7413;4.4432,2.7109,-2.0101;5.2353,-.017,.9045;-1.3578,1.132,-1.8802;5.1466,-3.2727,1.8908;5.7128,-1.6912,2.431;4.2774,-2.4223,3.1513;2.9227,-3.4095,.5706;2.0324,-2.4281,1.7145;2.1409,-1.9306,.0249;-.8543,-1.6073,-.8295;-1.5134,-1.1715,-2.3961;-2.2926,2.997,-.1705;-1.68,2.2894,1.3091;-3.4186,2.4439,1.0684;-4.8273,.8984,1.3038;-5.3712,-1.9733,.4527;-7.6584,-1.0595,1.1434;-6.7957,-1.6323,2.5528;-6.8606,.099,2.2114; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6710922/Gau-3386889.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6710922/" 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_RR CONF61 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 21 21 22 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 22 45 46 47 48 1.3397 1.4265 1.2036 1.204 1.4898 1.5197 1.5106 1.509 1.5168 1.4857 1.0878 1.4757 1.0839 1.09 1.0919 1.0912 1.087 1.0918 1.0916 1.3339 1.0864 1.4988 1.4987 1.5212 1.504 1.0958 1.0927 1.0893 1.0929 1.0925 1.0932 1.0877 1.5173 1.0929 1.0889 1.3483 1.4858 1.4844 1.4528 1.0921 1.0915 1.0872 1.3357 1.0863 1.4899 1.0819 1.0921 1.0923 1.0899 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 21 20 20 22 21 21 21 46 46 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 21 21 21 22 22 22 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 44 22 45 45 46 47 48 47 48 48 117.1618 118.7578 118.9421 114.9643 120.5958 113.3636 122.3001 114.1548 119.9377 113.3341 115.3226 122.9754 114.8786 119.2953 115.8411 114.125 112.5043 110.6483 110.5467 107.6838 107.7137 107.5512 112.8464 111.0585 109.5074 107.9537 107.8233 107.4559 125.2487 116.4876 118.2441 122.9388 110.4862 126.5591 121.3585 123.4495 115.1918 114.1332 107.2512 109.1175 104.9528 111.1317 110.079 111.0652 112.1661 110.9953 107.9355 106.5174 107.9228 110.5364 110.8574 113.0825 106.4316 107.621 108.0285 104.6362 111.3102 113.8012 108.5527 111.425 107.0647 112.5672 119.029 128.3908 108.8218 126.1563 125.0206 124.765 127.1285 108.1065 110.6877 110.5273 112.8543 106.5965 107.9948 107.9307 126.6265 115.7578 117.614 123.5312 119.8558 116.613 110.929 110.8837 112.292 106.3804 108.0807 108.035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 18 18 17 17 44 44 20 20 20 45 45 45 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 20 20 20 20 21 21 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 21 21 21 21 22 22 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 21 44 22 45 22 45 46 47 48 46 47 48 1.6725 -176.9632 73.4913 -170.7122 -51.4958 -4.7572 -151.6955 140.367 -6.5713 142.9521 -3.9691 1.3734 -145.5479 -35.0176 85.4797 -155.4819 33.6531 154.1504 -86.8112 178.0125 -61.4902 57.5482 29.6459 151.0217 -90.4614 -41.3076 80.0682 -161.4149 176.5497 -62.0745 56.4424 -134.4862 7.93 7.324 149.7402 141.315 -40.33 68.9945 -112.6506 -72.0993 106.2556 -137.3291 44.0963 152.8398 -25.7347 9.8149 -168.7597 179.48 -0.6588 1.1514 -178.9875 -120.0155 0.8653 121.6806 60.1126 -179.0066 -58.1913 126.5806 -115.6458 5.8471 -53.5505 64.2231 -174.2839 126.4369 9.3812 -111.7051 9.3074 -107.7484 131.1654 -109.6521 133.2922 12.206 -128.8334 52.3658 -7.0941 174.1051 112.5703 -66.2305 171.2415 -8.7929 -69.8217 110.1438 47.8375 -132.1969 1.5419 -178.0627 -179.7959 0.5994 49.0902 -68.776 170.256 -129.4969 112.6369 -8.3311 -175.292 4.7434 4.3182 -175.6464 -177.3579 2.1429 3.0991 -177.4001 179.5577 -0.4604 0.0651 -179.953 121.2555 -120.77 0.1974 -58.727 59.2475 -179.7851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1785.3431636063 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= 1.14D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 6.60D-07 NBFU= 638 Berny optimization. local minimum Step number 20 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00056 0.00091 0.00148 0.00300 0.00636 0.00754 0.00775 0.00895 0.00938 0.01081 0.01130 0.01325 0.01361 0.01390 0.01737 0.01776 0.01777 0.02044 0.02108 0.02185 0.02385 0.02468 0.02801 0.02912 0.02954 0.03004 0.04130 0.04548 0.04673 0.04899 0.05187 0.05573 0.05595 0.05667 0.05824 0.05921 0.06141 0.06969 0.07078 0.07100 0.07132 0.07329 0.07388 0.07404 0.07488 0.07563 0.08356 0.09456 0.09865 0.10409 0.12456 0.13912 0.15082 0.15814 0.15981 0.15989 0.15997 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16003 0.16005 0.16010 0.16016 0.16020 0.16036 0.16044 0.16109 0.16350 0.18169 0.18739 0.21730 0.21889 0.22097 0.22740 0.23259 0.24590 0.24705 0.24993 0.25003 0.25044 0.25130 0.25955 0.27803 0.28651 0.29496 0.29947 0.31265 0.31345 0.31449 0.32013 0.32369 0.32511 0.32697 0.33580 0.33912 0.34036 0.34199 0.34441 0.34468 0.34483 0.34506 0.34533 0.34552 0.34562 0.34579 0.34594 0.34601 0.34634 0.34669 0.34782 0.34824 0.34864 0.34925 0.34996 0.35052 0.35071 0.35151 0.35217 0.35224 0.35286 0.35544 0.35823 0.36680 0.37526 0.40608 0.44646 0.54514 0.56242 0.59065 0.59959 1.00387 1.03098 -2.06078024e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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2.11295 -2.11440 -0.00051 -1.02598 1.02986 -3.13944 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000001 0.001419 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.571426e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 21 21 22 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 22 45 46 47 48 1.3598 1.4527 1.2117 1.2128 1.4991 1.5376 1.5184 1.5172 1.5343 1.4909 1.0876 1.4764 1.0826 1.0918 1.0951 1.094 1.0893 1.0949 1.0947 1.3391 1.0875 1.5065 1.5067 1.5268 1.509 1.0939 1.0963 1.092 1.0964 1.0961 1.0964 1.0898 1.5261 1.0927 1.0903 1.3572 1.491 1.4938 1.4571 1.0964 1.0942 1.0893 1.3416 1.0881 1.4971 1.0845 1.0961 1.0961 1.0933 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 21 20 20 22 21 21 21 46 46 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 21 21 21 22 22 22 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 44 22 45 45 46 47 48 47 48 48 116.2913 119.0779 118.7926 115.0646 119.9186 113.5262 123.2963 113.7264 120.4873 111.485 115.5542 122.2595 115.5248 118.4809 116.7684 114.253 112.3488 110.2708 110.2752 107.9376 108.0844 107.7748 112.0881 110.6652 109.4612 108.2583 108.4869 107.7582 125.0033 116.5438 118.4333 122.8134 110.6774 126.5029 121.6511 123.2066 115.1423 113.2426 107.6099 107.5591 105.399 111.9004 111.0828 110.766 112.0688 110.749 108.2045 106.5608 108.287 110.4265 110.4042 112.9293 106.5048 108.0945 108.2379 104.6395 110.7762 113.9289 108.9657 110.8303 107.632 112.4208 118.7132 128.851 108.858 126.3456 124.7937 124.5331 127.2963 108.1701 110.147 109.7082 113.004 106.6043 108.4093 108.7524 126.159 115.8345 118.0064 123.9353 119.0262 117.0383 110.7382 110.768 112.1665 106.3884 108.2801 108.2827 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 18 18 17 17 44 44 20 20 20 45 45 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 20 20 20 20 21 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 21 21 21 21 22 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 21 44 22 45 22 45 46 47 48 46 47 0.9457 -178.1951 79.2947 -164.6319 -44.8774 -5.1118 -153.5854 140.6583 -7.8154 143.4501 -3.6563 2.4133 -144.6931 -34.3994 86.0529 -155.0417 34.5973 155.0496 -86.0449 178.1252 -61.4225 57.483 32.9002 153.8597 -87.5199 -37.9311 83.0283 -158.3512 -179.5241 -58.5646 60.0558 -134.0459 8.8072 6.28 149.1332 149.6955 -31.9459 76.4662 -105.1752 -62.3505 116.0082 -135.5806 45.3178 155.6526 -23.449 11.9046 -167.197 178.4366 -1.6335 0.1064 -179.9637 -120.3541 0.5939 121.6355 59.7106 -179.3413 -58.2998 121.8151 -120.6696 0.657 -58.2508 59.2646 -179.4088 124.4338 7.1517 -114.3675 7.0592 -110.223 128.2579 -113.795 128.9229 7.4037 -127.0539 54.2314 -5.9316 175.3537 115.4558 -63.2588 173.5909 -6.1549 -67.891 112.3632 50.3668 -129.379 2.0381 -177.3848 -179.4094 1.1677 58.593 -58.4556 180.0063 -119.8813 123.0702 1.5321 -177.0003 2.7365 2.4337 -177.8295 -179.283 0.7629 1.382 -178.5721 -179.9239 -0.0791 0.0293 179.8741 121.0629 -121.1462 -0.0295 -58.7847 59.0062 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0480323599 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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0.000000 2.235412 0.000000 4.638318 5.478118 0.000000 3.638049 3.147778 8.029667 0.000000 3.673855 2.998873 7.531367 1.489787 0.000000 2.314339 2.396270 6.613373 1.519728 1.516778 0.000000 4.566825 4.567711 9.093721 1.510554 2.581979 2.555212 0.000000 4.204329 3.121190 8.462666 1.508962 2.583059 2.630766 2.523208 0.000000 4.672293 4.347940 8.227409 2.606178 1.485687 2.599441 3.013089 3.867630 0.000000 1.339712 1.203611 5.448640 2.632167 2.582353 1.475651 3.857201 3.091671 3.810222 0.000000 4.940870 4.866788 7.857662 3.771791 2.504828 3.311036 4.181845 5.058626 1.333936 4.298502 0.000000 1.426492 2.658226 3.566647 4.894999 4.885146 3.648620 5.918951 5.191521 5.937183 2.361048 6.103961 0.000000 6.311351 6.365366 8.985127 5.019562 3.878733 4.703344 5.109651 6.337513 2.471166 5.764857 1.498809 7.480096 0.000000 4.354998 4.414902 6.531285 4.349057 3.017697 3.408841 5.062179 5.528605 2.495845 3.914932 1.498669 5.285084 2.530740 0.000000 2.474561 3.079711 2.415583 5.694712 5.298541 4.356837 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10.505879 8.336571 4.559528 3.733385 2.491989 3.105471 4.463051 1.335703 0.000000 7.132232 8.836631 4.441344 10.701129 10.565626 9.294804 11.318603 11.278653 11.131759 8.390222 10.764953 6.238415 11.685618 9.625522 6.041411 4.987004 3.866667 4.595246 5.426007 2.490497 1.489919 0.000000 3.938918 2.648334 7.387480 2.174655 1.087815 2.188844 3.483932 2.688454 2.184745 2.689106 2.982936 4.926512 4.370297 3.225929 5.143067 6.236476 7.063307 6.585251 6.768166 8.442148 9.378085 10.780921 0.000000 2.409844 3.276546 6.637172 2.206897 2.215549 1.083903 2.642849 3.505505 2.752794 2.158676 3.230332 3.830186 4.455848 3.343682 4.580527 4.526395 5.497318 5.617376 4.623392 6.623608 7.691327 8.904695 3.080499 0.000000 4.634220 4.990027 9.006112 2.174903 2.749352 2.683846 1.089976 3.478854 2.711767 4.110104 3.665037 6.050445 4.418200 4.611688 6.900129 6.700073 7.768642 7.976771 6.474999 8.816986 9.929351 11.057535 3.800229 2.369404 0.000000 5.574125 5.292131 10.057512 2.153466 3.060045 3.451455 1.091948 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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:-.1324,-.6927,-.0247;1.0928,-.9242,1.859;-3.7722,1.8032,1.4235;3.4121,-1.5862,-.1776;3.5298,-.1705,.3008;2.189,-.6585,-.2632;4.0253,-1.9672,-1.5134;3.4413,-2.7076,.8439;4.3171,.8729,-.4162;1.0409,-.7812,.6569;4.0346,2.1819,-.4188;-1.3456,-.7578,.7715;4.9037,3.1768,-1.1429;2.8413,2.7699,.2886;-1.6852,.5615,1.461;-2.4949,-1.026,-.1687;-3.5006,-.1255,-.0271;-3.1047,.8825,1.0017;-2.4161,-2.2046,-1.0785;-4.7708,-.1303,-.7408;-5.7571,.7695,-.6077;-7.046,.7153,-1.3672;3.4937,-.0698,1.3831;1.9272,-.3223,-1.2585;3.9647,-1.1579,-2.2439;5.0811,-2.2279,-1.3857;3.5138,-2.8399,-1.9303;2.9888,-2.412,1.7896;2.9076,-3.5867,.4681;4.4787,-3.0021,1.0326;5.1999,.5327,-.9526;-1.2258,-1.5744,1.4895;5.3023,3.924,-.4467;5.7454,2.6965,-1.6463;4.3228,3.7268,-1.8927;3.1621,3.5185,1.0222;2.1925,3.2913,-.4251;2.2442,2.0209,.8082;-1.0152,1.3573,1.1266;-1.6302,.5188,2.5491;-2.2994,-3.1253,-.4946;-1.5284,-2.1222,-1.713;-3.2934,-2.3101,-1.7156;-4.9168,-.9482,-1.4435;-5.6299,1.5903,.0896;-7.8987,.6565,-.681;-7.1873,1.6272,-1.9586;-7.0905,-.1425,-2.0436; 0.4713644 0.1186904 0.1068096 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= 653 653 653 653 653 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= 1.15D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 7.15D-07 NBFU= 638 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= 654 652 653 653 654 MxSgAt= 48 MxSgA2= 48. 1 5.75120080e-01 -4.74128928e-01 -1.45810752e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 -0.002260088 0.003142220 0.012749882 0.001132872 -0.002238815 -0.014170108 -0.007587101 -0.013228868 -0.002890429 0.003515992 0.005296577 -0.001398690 0.006139813 -0.005763570 -0.002529277 -0.008197661 -0.000812537 0.004310794 0.001147172 0.002250359 0.003431912 -0.000041651 0.001582817 -0.003935495 0.002460719 0.001191301 -0.000770458 0.010708563 0.001188572 0.004579223 0.000514900 -0.001134308 0.000985445 -0.009045848 -0.000137350 -0.005290766 0.002346103 -0.000928401 0.002112677 -0.003126815 -0.001116869 -0.001860099 0.003593246 -0.002951500 -0.003779558 0.001998479 0.005694834 0.000453283 -0.004722993 -0.001819479 0.002096576 0.004098827 0.006362499 0.001921647 -0.001335301 0.002584424 0.001537181 0.001949965 0.003052449 -0.000144611 -0.002061093 -0.003347146 -0.000093638 -0.002009434 0.000388431 0.001472728 -0.001616800 0.000214837 -0.000292551 -0.000935059 -0.000333333 -0.000957271 0.000002092 -0.001018126 0.000964157 0.002028218 0.000242496 -0.000718130 -0.001167197 0.001867793 -0.000246351 -0.001785860 -0.001742244 -0.000319035 -0.001213540 0.001791106 0.000438758 0.002256194 0.000528073 -0.000051120 0.000644372 0.000895358 0.000238720 0.002421491 0.000372615 0.000298644 0.000355323 -0.002268345 -0.000831375 0.001498202 0.001238430 0.000190028 -0.001597409 -0.000456948 0.001862263 0.000802141 -0.002106127 -0.000247634 -0.001078895 -0.000088894 0.002068136 -0.000646661 0.001055571 -0.000933968 0.000549663 0.000650152 0.000682572 -0.000462280 -0.000465196 -0.000710445 0.000961173 0.001204592 -0.001868326 0.002358356 -0.000481844 0.000702012 -0.001628404 0.000041233 0.000753415 -0.000078151 0.001122807 0.000552143 0.001377710 -0.001114702 -0.001414653 -0.002114318 -0.000642533 -0.001547910 -0.000119521 -0.001966313 0.001728857 -0.000029507 0.002203902 0.000870845 0.014170108 0.003198383 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.634270302901 -965.634271053057 -0.000000750155 -965.634271055661 -0.000000002605 -965.634271064575 -0.000000008914 -965.634271065132 -0.000000000557 -965.634271065408 -0.000000000276 -965.634271065252 0.000000000156 -965.634271065298 -0.000000000046 -965.634271065 8 9.613748638102e+02 -5.786709012855e+03 2.090103174634e+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) PT63579.700S 2025-01-27T13:34:16.000 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 0.188481 -0.179075 -0.267336 0.407118 -0.215567 0.385303 -0.482757 -0.519354 -0.296713 -0.915384 0.501696 -0.374385 -0.514374 -0.766061 -0.298774 0.278613 0.855990 -0.390325 -0.467237 -0.191327 -0.133615 -0.634954 0.181753 0.160663 0.145106 0.145575 0.147852 0.164252 0.140589 0.140190 0.114303 0.196636 0.148003 0.135329 0.142434 0.150701 0.157451 0.154440 0.208722 0.207755 0.156521 0.178974 0.145085 0.105296 0.170392 0.152140 0.150573 0.129306 -0.00000 -19.17354 -19.11506 -19.11214 -10.30698 -10.26176 -10.24806 -10.20927 -10.20590 -10.19373 -10.19339 -10.19051 -10.18516 -10.18436 -10.18160 -10.17828 -10.17685 -10.17196 -10.16998 -10.16914 -10.16866 -10.16799 -10.16328 -1.11325 -1.04646 -1.02751 -0.89218 -0.87359 -0.81616 -0.80558 -0.76894 -0.75256 -0.74018 -0.71513 -0.70048 -0.69905 -0.68620 -0.67817 -0.63591 -0.58658 -0.57981 -0.55975 -0.55742 -0.53299 -0.52679 -0.50893 -0.49730 -0.48334 -0.47641 -0.46964 -0.46099 -0.45735 -0.44644 -0.44048 -0.43814 -0.43578 -0.43241 -0.42690 -0.41814 -0.41532 -0.41042 -0.40521 -0.40244 -0.40074 -0.39312 -0.39232 -0.38453 -0.38204 -0.37646 -0.37381 -0.37063 -0.36266 -0.36039 -0.35196 -0.34287 -0.31869 -0.31583 -0.30720 -0.29374 -0.28515 -0.25181 -0.24179 -0.23637 -0.06186 -0.02099 -0.01523 -0.00524 0.00143 0.00755 0.01054 0.01409 0.01825 0.02396 0.02776 0.03067 0.03589 0.04010 0.04309 0.04569 0.04640 0.05040 0.05358 0.05469 0.05908 0.06245 0.06330 0.06680 0.06836 0.07438 0.07512 0.08094 0.08277 0.08359 0.08987 0.09119 0.09323 0.09755 0.09866 0.10288 0.10526 0.10767 0.11560 0.11620 0.11997 0.12232 0.12566 0.12986 0.13347 0.13615 0.14038 0.14285 0.14431 0.14642 0.15157 0.15519 0.15941 0.16203 0.16391 0.16662 0.16873 0.17121 0.17476 0.17900 0.18298 0.18641 0.18688 0.18822 0.19090 0.19374 0.19429 0.19765 0.20017 0.20439 0.20697 0.20988 0.21204 0.21430 0.21544 0.21794 0.22079 0.22359 0.22459 0.22553 0.22970 0.23197 0.23408 0.23776 0.23917 0.24263 0.24300 0.24911 0.25184 0.25378 0.25865 0.26272 0.26522 0.26679 0.26771 0.26843 0.27258 0.27686 0.27947 0.28310 0.28521 0.29217 0.29354 0.29448 0.29580 0.30141 0.30463 0.30855 0.30950 0.31440 0.31854 0.32401 0.32649 0.33075 0.33590 0.33934 0.34357 0.34916 0.35663 0.35980 0.36843 0.37339 0.37496 0.38243 0.38525 0.38883 0.39059 0.39802 0.40884 0.41109 0.41498 0.41923 0.42256 0.42911 0.43543 0.43725 0.44666 0.45116 0.45512 0.46126 0.46323 0.46949 0.47731 0.47925 0.48996 0.50061 0.51281 0.51471 0.51830 0.52053 0.53155 0.53487 0.54136 0.54830 0.55034 0.56093 0.56337 0.56772 0.57079 0.57864 0.58519 0.58942 0.59169 0.59793 0.60352 0.60807 0.61280 0.61570 0.61661 0.62086 0.62803 0.62977 0.63626 0.64256 0.64552 0.64741 0.65294 0.65540 0.65601 0.66088 0.66407 0.66979 0.67248 0.67341 0.67991 0.68381 0.69284 0.69650 0.69772 0.70319 0.70508 0.70687 0.71079 0.71442 0.71802 0.72639 0.72997 0.73596 0.73837 0.74103 0.74773 0.75024 0.75500 0.76187 0.76467 0.77244 0.77835 0.78482 0.79409 0.80178 0.80842 0.80993 0.81845 0.82882 0.85218 0.85591 0.86607 0.87682 0.87952 0.90041 0.90462 0.91140 0.91381 0.92757 0.93427 0.93637 0.95082 0.95574 0.96695 0.97677 0.98236 0.98861 0.99725 1.00711 1.02181 1.03185 1.03835 1.05321 1.07367 1.08018 1.08727 1.09323 1.10674 1.11080 1.12171 1.12582 1.12946 1.14210 1.16279 1.17953 1.19637 1.21039 1.22049 1.23078 1.23632 1.25846 1.26604 1.27291 1.28434 1.30698 1.31891 1.32804 1.33531 1.34286 1.34869 1.35378 1.37626 1.38040 1.38958 1.39618 1.40586 1.41244 1.42242 1.43555 1.44048 1.44259 1.44526 1.45381 1.46090 1.46148 1.46489 1.47542 1.47970 1.48194 1.48718 1.49682 1.50138 1.50653 1.51531 1.52344 1.52644 1.54099 1.54869 1.55847 1.56265 1.56553 1.56675 1.57111 1.57349 1.57528 1.58897 1.59134 1.60568 1.61646 1.62122 1.63095 1.63276 1.64121 1.64616 1.65374 1.66440 1.67231 1.68283 1.68351 1.68648 1.69607 1.70090 1.70629 1.71387 1.71875 1.72062 1.73107 1.73508 1.74280 1.74918 1.75911 1.76696 1.77297 1.77927 1.78254 1.78750 1.79696 1.80088 1.80576 1.81353 1.82593 1.83339 1.84545 1.85331 1.86590 1.87108 1.88369 1.88754 1.90049 1.91615 1.92791 1.94266 1.94841 1.95541 1.96485 1.96753 1.97827 2.00428 2.01261 2.02147 2.02930 2.04302 2.05215 2.05622 2.06064 2.06515 2.07897 2.09072 2.09395 2.10462 2.10736 2.12125 2.13259 2.15185 2.15955 2.16073 2.16863 2.17595 2.17872 2.18483 2.19633 2.21404 2.23598 2.24569 2.26516 2.26830 2.29426 2.29673 2.31280 2.32712 2.34842 2.35677 2.36415 2.37194 2.39543 2.40124 2.40732 2.41765 2.42892 2.43460 2.44699 2.45319 2.45680 2.47137 2.47918 2.49213 2.49789 2.50794 2.51270 2.51324 2.51510 2.51768 2.52204 2.52870 2.54183 2.54208 2.55284 2.56017 2.56537 2.57168 2.57502 2.57912 2.59008 2.59697 2.60226 2.60643 2.62410 2.63323 2.63563 2.64753 2.65420 2.65833 2.67846 2.69345 2.69645 2.71051 2.71551 2.72902 2.74148 2.75328 2.75512 2.75907 2.78153 2.78646 2.79682 2.80467 2.81451 2.82978 2.84807 2.86286 2.86922 2.88268 2.88979 2.89673 2.90397 2.91133 2.91583 2.92780 2.93894 2.95535 2.96402 2.97598 2.98099 2.98787 2.99169 2.99820 3.00769 3.04324 3.05975 3.06750 3.08311 3.09608 3.11361 3.11818 3.12734 3.14323 3.15293 3.17462 3.19037 3.21811 3.22769 3.24758 3.25001 3.26653 3.28771 3.29608 3.32710 3.36253 3.37111 3.38673 3.45532 3.47200 3.57125 3.57777 3.58811 3.63040 3.65629 3.67826 3.69142 3.70021 3.75575 3.75701 3.78357 3.78481 3.79527 3.81271 3.81796 3.82660 3.83355 3.83448 3.83522 3.83887 3.84313 3.85682 3.89007 3.95970 4.04277 4.08290 4.14776 4.18638 4.22904 4.26624 4.27272 4.30547 4.31422 4.34975 4.50624 4.55215 4.56742 4.59524 5.07755 5.09969 5.13908 5.24590 5.30930 5.41156 5.66804 5.75233 5.90112 23.62522 23.69364 23.80572 23.80941 23.83295 23.86910 23.87598 23.88817 23.92720 23.93848 23.95734 23.96312 23.97109 23.98383 23.98828 23.99969 24.15806 24.23971 24.26363 49.93605 50.03211 50.03755 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 0.174799 -0.178942 -0.267867 0.492351 -0.265817 0.468215 -0.455605 -0.504922 -0.335236 -1.014062 0.510860 -0.479951 -0.526000 -0.756414 -0.201098 0.330295 0.926804 -0.477712 -0.455493 -0.260282 -0.118334 -0.646343 0.184313 0.160465 0.143460 0.147437 0.148409 0.162566 0.138110 0.142655 0.115463 0.197271 0.146997 0.136053 0.142565 0.151855 0.153701 0.157924 0.208001 0.205467 0.161883 0.175900 0.144407 0.107146 0.174040 0.152528 0.151630 0.130508 -0.00000 5.79169079e-01 -7.73422106e-01 -1.22962031e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.4721 -1.9658 -3.1254 3.9749 -128.7422 -131.9976 -139.9596 9.8651 4.2134 -0.7076 4.8242 1.5689 -6.3931 9.8651 4.2134 -0.7076 -16.1374 -8.2093 -0.4613 22.7680 -22.3934 -51.2274 -1.6101 -3.8930 -9.8554 14.1651 -10731.7004 -2357.4773 -1012.2160 -38.7881 160.9776 61.0287 -12.4043 -7.7967 7.5944 -2252.0702 -2063.5080 -575.5345 -51.0625 42.3621 36.0308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6342711 7.589E-9 3.389E-6 4.5186177,-0.7297099,-3.7889078,-7.7221747,-0.5413952,-2.171191 C01 [X(C19H26O3)] 0.5213308 1.1645637 0.904207 0.000008338 0.000000407 0.000007760 0.000000059 0.000003029 0.000007668 0.000004248 0.000004789 0.000001158 -0.000005872 -0.000005794 -0.000016779 0.000002853 -0.000000314 0.000002292 0.000001413 0.000003690 0.000010144 0.000000213 -0.000000439 0.000002896 -0.000000097 0.000002448 0.000008113 0.000000624 0.000001665 -0.000002152 0.000001940 -0.000001566 -0.000012813 -0.000000838 -0.000003107 0.000000021 -0.000015150 -0.000005053 -0.000010715 -0.000001756 0.000001377 -0.000001369 0.000002648 0.000002171 0.000001598 0.000003713 0.000005048 0.000002915 0.000002625 0.000000515 0.000000322 0.000001258 0.000003466 0.000004123 -0.000006781 -0.000006839 -0.000004851 -0.000000361 -0.000002592 -0.000002371 0.000001304 -0.000000843 -0.000000719 0.000000636 -0.000000099 0.000002739 0.000000917 -0.000000167 -0.000000775 -0.000001437 -0.000001365 0.000000912 0.000000633 0.000000559 -0.000000947 -0.000000230 0.000001147 -0.000000063 0.000000078 -0.000000490 0.000000433 0.000000650 0.000000288 0.000000029 -0.000000204 -0.000000566 -0.000001174 0.000000536 -0.000000177 -0.000000890 0.000000199 -0.000000841 -0.000000674 -0.000000396 -0.000000776 0.000000872 0.000003082 0.000000121 0.000001569 0.000000097 -0.000000392 0.000000720 0.000000225 -0.000000643 0.000000184 0.000000444 -0.000000100 0.000000443 -0.000000491 -0.000000235 -0.000000714 -0.000000091 -0.000000761 -0.000000526 -0.000000720 -0.000000392 0.000000163 0.000000185 -0.000000794 -0.000000991 -0.000000740 -0.000000548 -0.000000078 0.000000943 0.000000231 0.000000640 -0.000000791 0.000000699 0.000001381 -0.000000283 0.000000838 -0.000000354 -0.000001360 0.000000491 -0.000001170 -0.000001525 0.000000832 0.000000214 -0.000000163 0.000000349 0.000000511 -0.000000166 0.000000627 0.000000081 -0.000000406 0.000000105 0.000000222 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:-.1561,.6463,-.159;1.0672,.3261,-2.0309;-3.6255,-2.3992,-.6719;3.326,1.7528,-.3491;3.5335,.2682,-.3429;2.1611,.8314,.0486;3.9043,2.5835,.7826;3.2947,2.4807,-1.6799;4.3775,-.436,.6643;1.0149,.5789,-.847;4.1753,-1.6876,1.0957;-1.3648,.3758,-.9179;5.0979,-2.3388,2.0929;3.0257,-2.5444,.6328;-1.618,-1.1139,-1.137;-2.5356,.8653,-.1016;-3.4833,-.091,.0697;-3.0187,-1.353,-.5806;-2.5359,2.2782,.3748;-4.757,.069,.759;-5.6854,-.8829,.9378;-6.9812,-.6624,1.6545;3.5121,-.1808,-1.3332;1.9126,.8218,1.1023;3.8876,2.0536,1.7371;4.9433,2.8516,.5639;3.3374,3.5118,.8996;2.8683,1.867,-2.4724;2.7054,3.4004,-1.6035;4.3135,2.7598,-1.967;5.2336,.1126,1.0499;-1.2895,.9202,-1.8638;5.5467,-3.2463,1.6723;5.9047,-1.6711,2.4023;4.5458,-2.649,2.9879;3.3972,-3.47,.1782;2.4044,-2.8435,1.4852;2.388,-2.0423,-.0946;-.9033,-1.7159,-.5706;-1.5571,-1.4241,-2.1804;-2.4711,2.9643,-.478;-1.6498,2.4602,.9905;-3.4229,2.5321,.9539;-4.9581,1.0606,1.1595;-5.503,-1.8765,.5435;-7.8305,-.8814,.9972;-7.0711,-1.3393,2.5119;-7.0831,.3644,2.0159; Gaussian 16 GINC-GARGANTILLA APULGAR Optimization Allethrin_RR CONF61 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:-.1561,.6463,-.159;1.0672,.3261,-2.0309;-3.6255,-2.3992,-.6719;3.326,1.7528,-.3491;3.5335,.2682,-.3429;2.1611,.8314,.0486;3.9043,2.5835,.7826;3.2947,2.4807,-1.6799;4.3775,-.436,.6643;1.0149,.5789,-.847;4.1753,-1.6876,1.0957;-1.3648,.3758,-.9179;5.0979,-2.3388,2.0929;3.0257,-2.5444,.6328;-1.618,-1.1139,-1.137;-2.5356,.8653,-.1016;-3.4833,-.091,.0697;-3.0187,-1.353,-.5806;-2.5359,2.2782,.3748;-4.757,.069,.759;-5.6854,-.8829,.9378;-6.9812,-.6624,1.6545;3.5121,-.1809,-1.3332;1.9126,.8218,1.1023;3.8876,2.0536,1.7371;4.9433,2.8516,.5639;3.3374,3.5118,.8996;2.8683,1.867,-2.4724;2.7054,3.4004,-1.6035;4.3135,2.7598,-1.967;5.2336,.1126,1.0499;-1.2895,.9202,-1.8638;5.5467,-3.2463,1.6723;5.9047,-1.6711,2.4023;4.5458,-2.649,2.9879;3.3972,-3.47,.1782;2.4044,-2.8435,1.4852;2.388,-2.0423,-.0946;-.9033,-1.7159,-.5706;-1.5571,-1.4241,-2.1804;-2.4711,2.9643,-.478;-1.6498,2.4602,.9905;-3.4229,2.5321,.9539;-4.9581,1.0606,1.1595;-5.503,-1.8765,.5435;-7.8305,-.8814,.9971;-7.0711,-1.3393,2.5119;-7.0831,.3644,2.0159; Optimization Allethrin_RR CONF61 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 21 21 22 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 22 45 46 47 48 1.3598 1.4527 1.2117 1.2128 1.4991 1.5376 1.5184 1.5172 1.5343 1.4909 1.0876 1.4764 1.0826 1.0918 1.0951 1.094 1.0893 1.0949 1.0947 1.3391 1.0875 1.5065 1.5067 1.5268 1.509 1.0939 1.0963 1.092 1.0964 1.0961 1.0964 1.0898 1.5261 1.0927 1.0903 1.3572 1.491 1.4938 1.4571 1.0964 1.0942 1.0893 1.3416 1.0881 1.4971 1.0845 1.0961 1.0961 1.0933 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 21 20 20 22 21 21 21 46 46 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 21 21 21 22 22 22 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 44 22 45 45 46 47 48 47 48 48 116.2913 119.0779 118.7926 115.0646 119.9186 113.5262 123.2963 113.7264 120.4873 111.485 115.5542 122.2595 115.5248 118.4809 116.7684 114.253 112.3488 110.2708 110.2752 107.9376 108.0844 107.7748 112.0881 110.6652 109.4612 108.2583 108.4869 107.7582 125.0033 116.5438 118.4333 122.8134 110.6774 126.5029 121.6511 123.2066 115.1423 113.2426 107.6099 107.5591 105.399 111.9004 111.0828 110.766 112.0688 110.749 108.2045 106.5608 108.287 110.4265 110.4042 112.9293 106.5048 108.0945 108.2379 104.6395 110.7762 113.9289 108.9657 110.8303 107.632 112.4208 118.7132 128.851 108.858 126.3456 124.7937 124.5331 127.2963 108.1701 110.147 109.7082 113.004 106.6043 108.4093 108.7524 126.159 115.8345 118.0064 123.9353 119.0262 117.0383 110.7382 110.768 112.1665 106.3884 108.2801 108.2827 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 18 18 17 17 44 44 20 20 20 45 45 45 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 20 20 20 20 21 21 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 21 21 21 21 22 22 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 21 44 22 45 22 45 46 47 48 46 47 48 0.9457 -178.1951 79.2947 -164.6319 -44.8774 -5.1118 -153.5854 140.6583 -7.8154 143.4501 -3.6563 2.4133 -144.6931 -34.3994 86.0529 -155.0417 34.5973 155.0496 -86.0449 178.1252 -61.4225 57.483 32.9002 153.8597 -87.5199 -37.9311 83.0283 -158.3512 -179.5241 -58.5646 60.0558 -134.0459 8.8072 6.28 149.1332 149.6955 -31.9459 76.4662 -105.1752 -62.3505 116.0082 -135.5806 45.3178 155.6526 -23.449 11.9046 -167.197 178.4366 -1.6335 0.1064 -179.9637 -120.3541 0.5939 121.6355 59.7106 -179.3413 -58.2998 121.8151 -120.6696 0.657 -58.2508 59.2646 -179.4088 124.4338 7.1517 -114.3675 7.0592 -110.223 128.2579 -113.795 128.9229 7.4037 -127.0539 54.2314 -5.9316 175.3537 115.4558 -63.2588 173.5909 -6.1549 -67.891 112.3632 50.3668 -129.379 2.0381 -177.3848 -179.4094 1.1677 58.593 -58.4556 -179.9937 -119.8813 123.0702 1.5321 -177.0003 2.7365 2.4337 -177.8295 -179.283 0.7629 1.382 -178.5721 -179.9239 -0.0791 0.0293 179.8741 121.0629 -121.1462 -0.0295 -58.7847 59.0062 -179.8771 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00052 0.00078 0.00091 0.00102 0.00211 0.00219 0.00250 0.00256 0.00268 0.00292 0.00474 0.00727 0.01302 0.01492 0.01542 0.01740 0.01899 0.01900 0.01948 0.02018 0.02233 0.02290 0.02464 0.02634 0.02877 0.03090 0.03172 0.03538 0.03691 0.04062 0.04504 0.04536 0.04556 0.04601 0.04726 0.05139 0.05399 0.05575 0.05577 0.05618 0.05757 0.05781 0.05798 0.05852 0.05970 0.06100 0.06515 0.06662 0.06901 0.08890 0.09280 0.11379 0.11965 0.11986 0.12074 0.12115 0.12147 0.12244 0.12496 0.12622 0.12951 0.13659 0.13706 0.13953 0.14071 0.14160 0.14198 0.14492 0.14527 0.14587 0.14840 0.14849 0.15045 0.15522 0.16080 0.16659 0.17434 0.17515 0.18318 0.18560 0.18652 0.19567 0.20544 0.20793 0.21267 0.21427 0.22680 0.23173 0.23684 0.24205 0.25739 0.26477 0.27301 0.28153 0.29230 0.29953 0.31576 0.31620 0.31683 0.31804 0.32010 0.32053 0.32330 0.32435 0.32453 0.32573 0.32666 0.32796 0.32918 0.32988 0.33229 0.33320 0.33335 0.33487 0.33580 0.33821 0.33984 0.34081 0.34103 0.34156 0.34179 0.34379 0.34535 0.34579 0.34773 0.34820 0.34990 0.35254 0.35443 0.35642 0.38495 0.43987 0.44727 0.53244 0.60049 0.61338 0.82005 0.83343 Angle between quadratic step and forces= 77.11 degrees. 1 2 0.00092895 0.00000052 0.00000032 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 2.56966 2.74515 2.28972 2.29193 2.83282 2.90557 2.86930 2.86702 2.89946 2.81732 2.05520 2.78997 2.04582 2.06324 2.06941 2.06743 2.05839 2.06913 2.06874 2.53060 2.05514 2.84685 2.84718 2.88530 2.85154 2.06725 2.07175 2.06362 2.07192 2.07132 2.07191 2.05950 2.88387 2.06495 2.06029 2.56482 2.81766 2.82280 2.75345 2.07199 2.06775 2.05854 2.53534 2.05627 2.82903 2.04935 2.07129 2.07131 2.06600 2.02967 2.07830 2.07332 2.00826 2.09297 1.98141 2.15193 1.98490 2.10290 1.94578 2.01680 2.13383 2.01629 2.06788 2.03799 1.99409 1.96086 1.92459 1.92467 1.88387 1.88643 1.88102 1.95631 1.93147 1.91046 1.88946 1.89345 1.88074 2.18172 2.03407 2.06705 2.14350 1.93169 2.20789 2.12321 2.15036 2.00961 1.97646 1.87815 1.87726 1.83956 1.95303 1.93876 1.93323 1.95597 1.93293 1.88852 1.85984 1.88996 1.92731 1.92692 1.97099 1.85886 1.88660 1.88911 1.82630 1.93341 1.98844 1.90181 1.93435 1.87853 1.96211 2.07194 2.24887 1.89993 2.20515 2.17806 2.17351 2.22174 1.88792 1.92243 1.91477 1.97229 1.86060 1.89210 1.89809 2.20189 2.02169 2.05960 2.16308 2.07740 2.04270 1.93275 1.93327 1.95768 1.85683 1.88984 1.88989 0.01651 -3.11009 1.38395 -2.87337 -0.78326 -0.08922 -2.68057 2.45495 -0.13640 2.50368 -0.06381 0.04212 -2.52537 -0.60038 1.50191 -2.70599 0.60384 2.70613 -1.50177 3.10887 -1.07202 1.00327 0.57422 2.68536 -1.52751 -0.66202 1.44912 -2.76375 -3.13329 -1.02215 1.04817 -2.33954 0.15372 0.10961 2.60286 2.61268 -0.55756 1.33459 -1.83565 -1.08822 2.02472 -2.36633 0.79094 2.71665 -0.40926 0.20777 -2.91814 3.11431 -0.02851 0.00186 -3.14096 -2.10058 0.01037 2.12294 1.04215 -3.13010 -1.01752 2.12607 -2.10608 0.01147 -1.01667 1.03436 -3.13127 2.17178 0.12482 -1.99609 0.12321 -1.92375 2.23852 -1.98610 2.25013 0.12922 -2.21751 0.94652 -0.10353 3.06050 2.01508 -1.10408 3.02973 -0.10742 -1.18492 1.96111 0.87907 -2.25809 0.03557 -3.09595 -3.13128 0.02038 1.02264 -1.02024 -3.14148 -2.09232 2.14798 0.02674 -3.08924 0.04776 0.04248 -3.10371 -3.12908 0.01332 0.02412 -3.11667 -3.14026 -0.00138 0.00051 3.13940 2.11295 -2.11440 -0.00051 -1.02599 1.02985 -3.13945 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 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.4713644 0.1186904 0.1068096 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= 1.15D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 7.15D-07 NBFU= 638 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= 654 652 653 653 654 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.634271065372 -965.634271065 1 9.613748641081e+02 -5.786709017138e+03 2.090103178618e+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. 14928 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 730000000 NMat= 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 70.92% of shell-pairs survive, threshold= 0.20 IRatSp=71. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.56D-14 1.00D-09 XBig12= 2.71D+02 8.92D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.56D-14 1.00D-09 XBig12= 4.84D+01 1.71D+00. 144 vectors produced by pass 2 Test12= 4.56D-14 1.00D-09 XBig12= 4.46D-01 8.70D-02. 144 vectors produced by pass 3 Test12= 4.56D-14 1.00D-09 XBig12= 1.72D-03 4.50D-03. 144 vectors produced by pass 4 Test12= 4.56D-14 1.00D-09 XBig12= 4.32D-06 1.77D-04. 114 vectors produced by pass 5 Test12= 4.56D-14 1.00D-09 XBig12= 5.57D-09 5.57D-06. 32 vectors produced by pass 6 Test12= 4.56D-14 1.00D-09 XBig12= 6.38D-12 1.62D-07. 3 vectors produced by pass 7 Test12= 4.56D-14 1.00D-09 XBig12= 7.58D-15 9.32D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 869 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 248.31 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 311.263 -30.683 246.512 3.336 8.491 187.160 386.521 -66.914 370.681 0.023 17.769 293.012 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT43327.400S 2025-01-27T15:07:06.000 -19.17354 -19.11506 -19.11214 -10.30698 -10.26176 -10.24806 -10.20927 -10.20590 -10.19373 -10.19339 -10.19051 -10.18516 -10.18436 -10.18160 -10.17828 -10.17685 -10.17196 -10.16998 -10.16914 -10.16866 -10.16799 -10.16328 -1.11325 -1.04646 -1.02751 -0.89218 -0.87359 -0.81616 -0.80558 -0.76894 -0.75256 -0.74018 -0.71513 -0.70048 -0.69905 -0.68620 -0.67817 -0.63591 -0.58658 -0.57981 -0.55975 -0.55742 -0.53299 -0.52679 -0.50893 -0.49730 -0.48334 -0.47641 -0.46964 -0.46099 -0.45735 -0.44644 -0.44048 -0.43814 -0.43578 -0.43241 -0.42690 -0.41814 -0.41532 -0.41042 -0.40521 -0.40244 -0.40074 -0.39312 -0.39232 -0.38453 -0.38204 -0.37646 -0.37381 -0.37063 -0.36266 -0.36039 -0.35196 -0.34287 -0.31869 -0.31583 -0.30720 -0.29374 -0.28515 -0.25181 -0.24179 -0.23637 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2.18483 2.19633 2.21404 2.23598 2.24569 2.26516 2.26830 2.29426 2.29673 2.31280 2.32712 2.34842 2.35677 2.36415 2.37194 2.39543 2.40124 2.40732 2.41765 2.42892 2.43460 2.44699 2.45319 2.45680 2.47137 2.47918 2.49213 2.49789 2.50794 2.51270 2.51324 2.51510 2.51768 2.52204 2.52870 2.54183 2.54208 2.55284 2.56017 2.56537 2.57168 2.57502 2.57912 2.59008 2.59697 2.60226 2.60643 2.62410 2.63323 2.63563 2.64753 2.65420 2.65833 2.67846 2.69345 2.69645 2.71051 2.71551 2.72902 2.74148 2.75328 2.75512 2.75907 2.78153 2.78646 2.79682 2.80467 2.81451 2.82978 2.84807 2.86286 2.86922 2.88268 2.88979 2.89673 2.90397 2.91133 2.91583 2.92780 2.93894 2.95535 2.96402 2.97598 2.98099 2.98787 2.99169 2.99820 3.00769 3.04324 3.05975 3.06750 3.08311 3.09608 3.11361 3.11818 3.12734 3.14323 3.15293 3.17462 3.19037 3.21811 3.22769 3.24758 3.25001 3.26653 3.28771 3.29608 3.32710 3.36253 3.37111 3.38673 3.45532 3.47200 3.57125 3.57777 3.58811 3.63040 3.65629 3.67826 3.69142 3.70021 3.75575 3.75701 3.78357 3.78481 3.79527 3.81271 3.81796 3.82660 3.83355 3.83448 3.83522 3.83887 3.84313 3.85682 3.89007 3.95970 4.04277 4.08290 4.14776 4.18638 4.22904 4.26624 4.27272 4.30547 4.31422 4.34975 4.50624 4.55215 4.56742 4.59524 5.07755 5.09969 5.13908 5.24590 5.30930 5.41156 5.66804 5.75233 5.90112 23.62522 23.69364 23.80572 23.80941 23.83295 23.86910 23.87598 23.88817 23.92720 23.93848 23.95734 23.96312 23.97109 23.98383 23.98828 23.99969 24.15806 24.23971 24.26363 49.93605 50.03211 50.03755 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 0.174799 -0.178942 -0.267868 0.492351 -0.265817 0.468215 -0.455605 -0.504922 -0.335236 -1.014062 0.510860 -0.479951 -0.526000 -0.756414 -0.201098 0.330295 0.926804 -0.477711 -0.455493 -0.260281 -0.118335 -0.646343 0.184313 0.160465 0.143460 0.147437 0.148409 0.162566 0.138110 0.142655 0.115463 0.197271 0.146997 0.136053 0.142565 0.151855 0.153701 0.157925 0.208001 0.205467 0.161883 0.175900 0.144407 0.107146 0.174040 0.152528 0.151630 0.130508 -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 0.174799 -0.178942 -0.267868 0.492351 -0.081505 0.628680 -0.016298 -0.061591 -0.219773 -1.014062 0.510860 -0.282680 -0.100385 -0.292934 0.212371 0.330295 0.926804 -0.477711 0.026697 -0.153135 0.055706 -0.211677 0.00000 5.79170634e-01 -7.73424718e-01 -1.22962117e+00 3.11263368e+02 -3.06834456e+01 2.46512271e+02 3.33551807e+00 8.49113080e+00 1.87159592e+02 -2.1449 -0.0006 -0.0006 -0.0003 1.4965 4.3130 10.9833 18.2145 26.1314 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 10.9801 18.2070 26.1105 31.3962 50.7215 71.3963 80.4105 88.9967 103.8336 108.3161 120.0484 129.0570 145.5316 157.2857 161.2284 174.5874 194.3310 202.3101 206.6269 230.1915 246.8387 272.6350 292.6866 298.3720 314.4686 339.8246 352.8014 356.8395 383.5051 398.5699 419.2592 439.3616 468.6198 476.6158 516.4152 535.9133 570.7828 575.9632 589.6757 629.9684 659.9978 705.9457 727.5298 780.3767 790.6523 826.5628 830.7931 835.6757 858.0453 877.6269 928.6378 941.9613 954.6160 965.2189 976.7377 983.5352 999.1886 1005.4686 1007.3718 1016.3272 1027.3901 1041.7326 1050.5603 1057.4354 1064.6241 1069.1851 1088.5014 1101.5825 1102.0550 1111.1394 1134.8209 1142.9195 1162.6899 1172.7740 1186.9610 1212.6490 1215.7559 1248.0341 1267.3029 1314.5670 1319.0741 1334.4746 1355.5076 1358.7290 1369.7456 1373.3394 1387.1333 1412.1034 1412.2411 1415.9413 1417.5449 1420.9896 1429.8241 1450.9334 1456.4929 1473.2205 1475.4123 1476.0445 1483.8260 1484.0102 1489.7750 1491.1436 1493.0049 1495.1659 1496.1026 1514.2496 1515.0727 1651.2698 1706.6198 1717.0094 1758.8919 1770.9581 3003.0816 3005.7721 3010.2529 3015.5113 3016.5870 3020.0000 3046.0527 3047.1730 3049.5742 3050.2154 3065.4315 3066.8705 3068.8256 3074.8374 3084.0944 3095.0611 3099.0953 3112.5023 3115.7675 3117.8119 3120.3186 3126.1484 3128.1798 3129.4927 3174.0415 3181.3050 3.9712 3.7260 3.2280 4.3989 4.2266 2.8274 4.4631 1.7305 1.2079 2.0681 1.4570 2.0184 3.6771 3.2586 2.9090 2.1967 1.2923 1.2757 1.7728 1.7135 2.1090 1.8422 2.4118 3.1521 4.5447 3.9829 2.9659 3.4458 3.5425 2.5193 2.4610 4.4669 3.2587 2.7225 2.8617 2.5385 5.0259 3.1479 3.5639 3.7545 4.5981 4.1541 3.8922 3.6273 5.2948 2.1449 2.4148 1.7104 3.5814 3.0017 2.7647 2.6449 1.6454 1.4045 1.6808 1.7951 1.7717 1.1395 1.2534 1.6922 2.6303 1.9905 1.8186 1.8459 3.0193 1.5575 1.7213 2.3192 1.8205 1.4298 2.3763 1.8679 2.0270 2.4388 1.4296 2.0391 2.3390 2.2358 1.6283 1.8584 2.1610 1.2942 1.5232 1.3905 1.4307 2.0960 1.5168 1.3835 1.2516 1.3236 1.4588 1.2334 1.2541 1.2096 1.8867 1.0455 1.0462 1.0456 1.0895 1.0514 1.0658 1.0467 1.0473 1.0739 1.0660 1.0691 1.1502 6.6865 5.6289 6.6468 11.5668 12.5085 1.0381 1.0361 1.0405 1.0378 1.0435 1.0383 1.0994 1.0841 1.0988 1.0986 1.0634 1.0934 1.1014 1.1007 1.1014 1.0997 1.1006 1.0874 1.1012 1.0918 1.0959 1.0881 1.0943 1.0968 1.0888 1.0891 0.0003 0.0007 0.0013 0.0026 0.0064 0.0085 0.0170 0.0081 0.0077 0.0143 0.0124 0.0198 0.0459 0.0475 0.0446 0.0395 0.0288 0.0308 0.0446 0.0535 0.0757 0.0807 0.1217 0.1653 0.2648 0.2710 0.2175 0.2585 0.3070 0.2358 0.2549 0.5080 0.4216 0.3644 0.4497 0.4296 0.9647 0.6153 0.7301 0.8779 1.1801 1.2197 1.2138 1.3015 1.9501 0.8634 0.9820 0.7038 1.5535 1.3622 1.4047 1.3827 0.8835 0.7710 0.9447 1.0231 1.0422 0.6787 0.7494 1.0298 1.6358 1.2727 1.1826 1.2161 2.0163 1.0490 1.2016 1.6582 1.3027 1.0400 1.8030 1.4376 1.6145 1.9763 1.1867 1.7667 2.0369 2.0518 1.5408 1.8922 2.2153 1.3579 1.6490 1.5124 1.5816 2.3291 1.7196 1.6255 1.4708 1.5635 1.7271 1.4674 1.5105 1.5004 2.3581 1.3370 1.3419 1.3422 1.4133 1.3643 1.3937 1.3712 1.3754 1.4144 1.4058 1.4444 1.5556 10.7419 9.6593 11.5454 21.0835 23.1137 5.5160 5.5155 5.5549 5.5601 5.5948 5.5796 6.0099 5.9307 6.0205 6.0221 5.8874 6.0594 6.1113 6.1313 6.1721 6.2069 6.2280 6.2069 6.2985 6.2532 6.2868 6.2655 6.3090 6.3288 6.4626 6.4945 0.2235 0.9726 0.0865 0.2923 1.5370 3.1855 1.2449 0.0385 0.1328 1.9329 0.1956 0.3884 1.3355 0.0901 1.9746 0.3288 0.2170 0.3937 1.1505 2.8427 1.7235 0.6481 4.3085 0.4425 9.4944 3.2323 1.3451 0.6861 11.8131 0.0784 2.1327 7.8454 0.5232 1.6511 2.4506 0.3160 2.3849 4.0512 0.4287 1.0823 1.1025 7.2588 4.2816 4.4987 9.7351 7.5466 7.9443 0.6745 38.6964 1.0121 16.8882 15.4308 79.8122 0.3542 0.4891 17.8486 1.5701 34.9258 7.1056 55.0424 1.9777 57.8270 12.2151 10.5660 27.0089 2.9183 51.4223 27.4153 8.5805 1.7231 18.7679 195.8099 61.4394 475.1992 27.0494 6.6049 21.3683 94.7047 13.3593 81.7580 7.8929 13.6871 45.0543 22.3299 34.2922 14.1921 34.5859 2.5044 2.5213 16.3493 25.3366 2.5026 12.3463 10.7681 93.3992 1.4942 1.5491 16.4787 14.3903 9.9910 18.5468 5.5919 4.3436 8.7251 11.5596 18.1248 1.1828 39.8866 17.4054 10.2813 211.2917 291.6048 29.9752 39.5070 45.8225 15.6023 15.4374 63.0363 7.0265 11.0080 16.4020 31.6363 2.6994 7.3896 12.6898 44.0010 21.5956 19.7819 28.5675 2.5838 3.2186 5.1706 17.1879 27.3991 35.2791 7.4467 2.2591 0.2337 -0.01 0.07 -0.01 0.00 0.09 -0.01 -0.07 0.02 -0.05 -0.05 -0.00 -0.05 0.01 -0.01 -0.03 -0.01 0.05 -0.02 -0.08 -0.01 -0.06 -0.08 -0.01 -0.06 0.05 -0.03 -0.02 -0.01 0.07 -0.01 0.14 -0.01 0.05 -0.01 0.07 0.00 0.17 -0.04 0.06 0.21 0.03 0.14 -0.03 0.08 -0.04 -0.01 0.01 0.02 -0.03 -0.02 0.00 -0.05 0.02 -0.03 0.02 -0.02 0.05 -0.04 -0.08 0.02 -0.07 -0.10 0.01 -0.08 -0.17 0.03 0.03 -0.02 -0.03 -0.01 0.07 -0.02 -0.06 -0.01 -0.05 -0.09 -0.05 -0.07 -0.11 0.01 -0.06 -0.06 -0.00 -0.05 -0.12 0.01 -0.06 -0.09 -0.06 -0.07 -0.00 -0.07 -0.09 0.01 0.09 0.03 0.26 -0.10 0.08 0.11 -0.07 -0.00 0.17 0.04 0.12 0.30 -0.03 0.17 0.22 0.12 0.20 0.18 0.05 0.12 -0.06 0.09 -0.08 -0.01 0.12 -0.04 0.05 0.00 0.07 0.01 -0.01 0.04 0.01 -0.06 0.06 -0.02 -0.10 0.04 -0.09 -0.08 -0.01 -0.06 -0.18 0.04 -0.12 -0.19 0.01 -0.06 -0.19 0.05 -0.02 -0.06 0.02 0.03 -0.03 -0.00 0.09 0.11 -0.13 0.00 -0.00 -0.05 -0.03 0.00 -0.06 -0.03 -0.04 -0.03 -0.01 -0.00 -0.06 0.06 0.01 -0.03 -0.08 0.03 -0.08 -0.00 -0.05 -0.01 -0.06 0.04 0.04 -0.00 -0.02 0.05 -0.12 0.07 0.02 0.03 0.00 0.21 0.03 0.01 -0.01 -0.02 -0.05 0.08 0.01 -0.01 0.02 0.05 0.05 -0.05 -0.06 -0.12 0.16 0.01 -0.01 0.02 0.06 0.04 -0.06 0.06 0.04 -0.07 -0.01 0.01 -0.06 -0.05 -0.06 -0.03 -0.06 -0.02 -0.07 -0.00 0.04 -0.08 0.01 -0.03 -0.03 0.06 0.01 -0.03 0.07 -0.01 -0.02 0.07 0.04 -0.05 -0.15 0.05 -0.20 0.01 0.01 0.08 -0.03 0.02 0.04 -0.18 0.09 -0.10 -0.19 0.14 0.13 0.12 -0.06 0.24 -0.03 0.08 0.32 0.06 -0.02 0.21 0.06 -0.02 -0.01 -0.01 0.05 -0.01 -0.09 -0.08 0.22 -0.06 -0.19 0.15 -0.07 -0.14 0.17 -0.02 -0.06 0.08 0.09 0.10 -0.13 0.05 0.14 -0.07 0.10 -0.00 -0.15 0.02 -0.01 0.01 -0.00 -0.05 -0.06 -0.03 0.05 -0.04 0.01 -0.05 0.05 0.03 -0.01 0.07 -0.02 0.03 -0.04 0.00 -0.06 -0.03 0.07 -0.10 0.11 0.05 0.07 0.16 -0.05 0.01 -0.09 -0.01 -0.02 -0.04 0.01 0.03 -0.01 -0.01 -0.03 -0.07 -0.02 0.02 -0.06 0.11 0.05 0.15 0.02 -0.03 -0.05 -0.02 0.01 -0.07 -0.01 0.00 -0.03 0.00 -0.03 -0.00 -0.03 0.04 -0.11 -0.03 0.03 -0.00 -0.03 0.01 0.06 -0.05 0.03 0.09 -0.05 0.11 -0.05 0.01 -0.14 -0.06 0.04 -0.17 0.03 0.08 -0.04 0.15 0.12 -0.16 0.18 0.03 0.13 0.13 0.09 0.02 0.22 0.06 0.13 0.20 -0.13 -0.01 -0.21 -0.03 -0.04 -0.08 0.09 -0.03 -0.08 -0.10 -0.00 -0.17 -0.08 0.07 0.02 0.23 -0.02 0.17 0.08 0.14 0.24 0.11 0.05 0.15 0.01 -0.03 -0.08 0.06 -0.03 -0.05 -0.03 0.02 -0.14 -0.04 0.05 -0.12 -0.04 0.07 -0.11 -0.04 0.06 -0.04 -0.02 -0.02 0.09 -0.03 -0.01 0.10 -0.07 0.06 0.13 -0.06 0.07 0.05 0.03 -0.00 -0.06 -0.01 -0.08 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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_RR CONF61 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:-.1324,-.6927,-.0247;1.0928,-.9242,1.859;-3.7722,1.8032,1.4235;3.4121,-1.5862,-.1776;3.5298,-.1705,.3008;2.189,-.6585,-.2632;4.0253,-1.9672,-1.5134;3.4413,-2.7076,.8439;4.3171,.8729,-.4162;1.0409,-.7812,.6569;4.0346,2.1819,-.4188;-1.3456,-.7578,.7715;4.9037,3.1768,-1.1429;2.8413,2.7699,.2886;-1.6852,.5615,1.461;-2.4949,-1.026,-.1687;-3.5006,-.1255,-.0271;-3.1047,.8825,1.0017;-2.4161,-2.2046,-1.0785;-4.7708,-.1303,-.7408;-5.7571,.7695,-.6077;-7.046,.7153,-1.3672;3.4937,-.0698,1.3831;1.9272,-.3223,-1.2585;3.9647,-1.1579,-2.2439;5.0811,-2.2279,-1.3857;3.5138,-2.8399,-1.9303;2.9888,-2.412,1.7896;2.9076,-3.5867,.4681;4.4787,-3.0021,1.0326;5.1999,.5327,-.9526;-1.2258,-1.5744,1.4895;5.3023,3.924,-.4467;5.7454,2.6965,-1.6463;4.3228,3.7268,-1.8927;3.1621,3.5185,1.0222;2.1925,3.2913,-.4251;2.2442,2.0209,.8082;-1.0152,1.3573,1.1266;-1.6302,.5188,2.5491;-2.2994,-3.1253,-.4946;-1.5284,-2.1222,-1.713;-3.2934,-2.3101,-1.7156;-4.9168,-.9482,-1.4435;-5.6299,1.5903,.0896;-7.8987,.6565,-.681;-7.1873,1.6272,-1.9586;-7.0905,-.1425,-2.0436; 0.4713644 0.1186904 0.1068096 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= 1.15D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 7.15D-07 NBFU= 638 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= 654 652 653 653 654 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.634271065304 -965.634271065331 -0.000000000027 -965.634271065395 -0.000000000063 -965.634271065 3 9.613748638127e+02 -5.786709015949e+03 2.090103177725e+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. PT661.900S 2025-01-27T15:08:29.000 -19.17354 -19.11506 -19.11214 -10.30698 -10.26176 -10.24806 -10.20927 -10.20590 -10.19373 -10.19339 -10.19051 -10.18516 -10.18436 -10.18160 -10.17828 -10.17685 -10.17196 -10.16998 -10.16914 -10.16866 -10.16799 -10.16328 -1.11325 -1.04646 -1.02751 -0.89218 -0.87359 -0.81616 -0.80558 -0.76894 -0.75256 -0.74018 -0.71513 -0.70048 -0.69905 -0.68620 -0.67817 -0.63591 -0.58658 -0.57981 -0.55975 -0.55742 -0.53299 -0.52679 -0.50893 -0.49730 -0.48334 -0.47641 -0.46964 -0.46099 -0.45735 -0.44644 -0.44048 -0.43814 -0.43578 -0.43241 -0.42690 -0.41814 -0.41532 -0.41042 -0.40521 -0.40244 -0.40074 -0.39312 -0.39232 -0.38453 -0.38204 -0.37646 -0.37381 -0.37063 -0.36266 -0.36039 -0.35196 -0.34287 -0.31869 -0.31583 -0.30720 -0.29374 -0.28515 -0.25181 -0.24179 -0.23637 -0.06186 -0.02099 -0.01523 -0.00524 0.00143 0.00755 0.01054 0.01409 0.01825 0.02396 0.02776 0.03067 0.03589 0.04010 0.04309 0.04569 0.04640 0.05040 0.05358 0.05469 0.05908 0.06245 0.06330 0.06680 0.06836 0.07438 0.07512 0.08094 0.08277 0.08359 0.08987 0.09119 0.09323 0.09755 0.09866 0.10288 0.10526 0.10767 0.11560 0.11620 0.11997 0.12232 0.12566 0.12986 0.13347 0.13615 0.14038 0.14285 0.14431 0.14642 0.15157 0.15519 0.15941 0.16203 0.16391 0.16662 0.16873 0.17121 0.17476 0.17900 0.18298 0.18641 0.18688 0.18822 0.19090 0.19374 0.19429 0.19765 0.20017 0.20439 0.20697 0.20988 0.21204 0.21430 0.21544 0.21794 0.22079 0.22359 0.22459 0.22553 0.22970 0.23197 0.23408 0.23776 0.23917 0.24263 0.24300 0.24911 0.25184 0.25378 0.25865 0.26272 0.26522 0.26679 0.26771 0.26843 0.27258 0.27686 0.27947 0.28310 0.28521 0.29217 0.29354 0.29448 0.29580 0.30141 0.30463 0.30855 0.30950 0.31440 0.31854 0.32401 0.32649 0.33075 0.33590 0.33934 0.34357 0.34916 0.35663 0.35980 0.36843 0.37339 0.37496 0.38243 0.38525 0.38883 0.39059 0.39802 0.40884 0.41109 0.41498 0.41923 0.42256 0.42911 0.43543 0.43725 0.44666 0.45116 0.45512 0.46126 0.46323 0.46949 0.47731 0.47925 0.48996 0.50061 0.51281 0.51471 0.51830 0.52053 0.53155 0.53487 0.54136 0.54830 0.55034 0.56093 0.56337 0.56772 0.57079 0.57864 0.58519 0.58942 0.59169 0.59793 0.60352 0.60807 0.61280 0.61570 0.61661 0.62086 0.62803 0.62977 0.63626 0.64256 0.64552 0.64741 0.65294 0.65540 0.65601 0.66088 0.66407 0.66979 0.67248 0.67341 0.67991 0.68381 0.69284 0.69650 0.69772 0.70319 0.70508 0.70687 0.71079 0.71442 0.71802 0.72639 0.72997 0.73596 0.73837 0.74103 0.74773 0.75024 0.75500 0.76187 0.76467 0.77244 0.77835 0.78482 0.79409 0.80178 0.80842 0.80993 0.81845 0.82882 0.85218 0.85591 0.86607 0.87682 0.87952 0.90041 0.90462 0.91140 0.91381 0.92757 0.93427 0.93637 0.95082 0.95574 0.96695 0.97677 0.98236 0.98861 0.99725 1.00711 1.02181 1.03185 1.03835 1.05321 1.07367 1.08018 1.08727 1.09323 1.10674 1.11080 1.12171 1.12582 1.12946 1.14210 1.16279 1.17953 1.19637 1.21039 1.22049 1.23078 1.23632 1.25846 1.26604 1.27291 1.28434 1.30698 1.31891 1.32804 1.33531 1.34286 1.34869 1.35378 1.37626 1.38040 1.38958 1.39618 1.40586 1.41244 1.42242 1.43555 1.44048 1.44259 1.44526 1.45381 1.46090 1.46148 1.46489 1.47542 1.47970 1.48194 1.48718 1.49682 1.50138 1.50653 1.51531 1.52344 1.52644 1.54099 1.54869 1.55847 1.56265 1.56553 1.56675 1.57111 1.57349 1.57528 1.58897 1.59134 1.60568 1.61646 1.62122 1.63095 1.63276 1.64121 1.64616 1.65374 1.66440 1.67231 1.68283 1.68351 1.68648 1.69607 1.70090 1.70629 1.71387 1.71875 1.72062 1.73107 1.73508 1.74280 1.74918 1.75911 1.76696 1.77297 1.77927 1.78254 1.78750 1.79696 1.80088 1.80576 1.81353 1.82593 1.83339 1.84545 1.85331 1.86590 1.87108 1.88369 1.88754 1.90049 1.91615 1.92791 1.94266 1.94841 1.95541 1.96485 1.96753 1.97827 2.00428 2.01261 2.02147 2.02930 2.04302 2.05215 2.05622 2.06064 2.06515 2.07897 2.09072 2.09395 2.10462 2.10736 2.12125 2.13259 2.15185 2.15955 2.16073 2.16863 2.17595 2.17872 2.18483 2.19633 2.21404 2.23598 2.24569 2.26516 2.26830 2.29426 2.29673 2.31280 2.32712 2.34842 2.35677 2.36415 2.37194 2.39543 2.40124 2.40732 2.41765 2.42892 2.43460 2.44699 2.45319 2.45680 2.47137 2.47918 2.49213 2.49789 2.50794 2.51270 2.51324 2.51510 2.51768 2.52204 2.52870 2.54183 2.54208 2.55284 2.56017 2.56537 2.57168 2.57502 2.57912 2.59008 2.59697 2.60226 2.60643 2.62410 2.63323 2.63563 2.64753 2.65420 2.65833 2.67846 2.69345 2.69645 2.71051 2.71551 2.72902 2.74148 2.75328 2.75512 2.75907 2.78153 2.78646 2.79682 2.80467 2.81451 2.82978 2.84807 2.86286 2.86922 2.88268 2.88979 2.89673 2.90397 2.91133 2.91583 2.92780 2.93894 2.95535 2.96402 2.97598 2.98099 2.98787 2.99169 2.99820 3.00769 3.04324 3.05975 3.06750 3.08311 3.09608 3.11361 3.11818 3.12734 3.14323 3.15293 3.17462 3.19037 3.21811 3.22769 3.24758 3.25001 3.26653 3.28771 3.29608 3.32710 3.36253 3.37111 3.38673 3.45532 3.47200 3.57125 3.57777 3.58811 3.63040 3.65629 3.67826 3.69142 3.70021 3.75575 3.75701 3.78357 3.78481 3.79527 3.81271 3.81796 3.82660 3.83355 3.83448 3.83522 3.83887 3.84313 3.85682 3.89007 3.95970 4.04277 4.08290 4.14776 4.18638 4.22904 4.26624 4.27272 4.30547 4.31422 4.34975 4.50624 4.55215 4.56742 4.59524 5.07755 5.09969 5.13908 5.24590 5.30930 5.41156 5.66804 5.75233 5.90112 23.62522 23.69364 23.80572 23.80941 23.83295 23.86910 23.87598 23.88817 23.92720 23.93848 23.95734 23.96312 23.97109 23.98383 23.98828 23.99969 24.15806 24.23971 24.26363 49.93605 50.03211 50.03755 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 0.174799 -0.178942 -0.267868 0.492351 -0.265817 0.468215 -0.455605 -0.504922 -0.335236 -1.014062 0.510860 -0.479951 -0.526000 -0.756414 -0.201098 0.330295 0.926804 -0.477712 -0.455493 -0.260282 -0.118334 -0.646343 0.184313 0.160465 0.143460 0.147437 0.148409 0.162566 0.138110 0.142655 0.115463 0.197271 0.146997 0.136053 0.142565 0.151855 0.153701 0.157925 0.208001 0.205467 0.161883 0.175900 0.144407 0.107146 0.174040 0.152528 0.151630 0.130508 -0.00000 1.4721 -1.9658 -3.1254 3.9749 -128.7422 -131.9976 -139.9596 9.8651 4.2134 -0.7076 4.8242 1.5689 -6.3931 9.8651 4.2134 -0.7076 -16.1373 -8.2093 -0.4613 22.7680 -22.3935 -51.2274 -1.6101 -3.8930 -9.8554 14.1651 -10731.7008 -2357.4774 -1012.2160 -38.7880 160.9776 61.0287 -12.4043 -7.7967 7.5944 -2252.0702 -2063.5080 -575.5345 -51.0625 42.3621 36.0308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2025-01-27T00:00:00.000 0 Wavefunction Allethrin_RR CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6342711 RMSD=4.404e-10 Dipole=0.5213312,1.1645646,0.904207 Quadrupole=4.5186132,-0.7297098,-3.7889033,-7.7221786,-0.5413946,-2.1711912 PG=C01 [X(C19H26O3)] 0 -0.1560862476 0.6463195892 -0.1589937699 0 1.0672163791 0.3261196621 -2.0308761054 0 -3.6254568526 -2.3992272656 -0.6718954561 0 3.3259603861 1.7527618216 -0.3490971439 0 3.5335373241 0.2681522386 -0.3428935152 0 2.1610747619 0.8313756413 0.048627413 0 3.9043376719 2.58346862 0.7826473187 0 3.2946549852 2.4806650158 -1.6798692661 0 4.3774788837 -0.4360439751 0.6643499675 0 1.0148758732 0.5788520783 -0.847015137 0 4.175329105 -1.6875802222 1.0957244676 0 -1.364822282 0.3757558946 -0.9179461129 0 5.0979047117 -2.3387527027 2.0928898057 0 3.0256953109 -2.5443505545 0.6327790529 0 -1.6179562575 -1.1139326072 -1.1369955832 0 -2.5356455674 0.8653477765 -0.101577342 0 -3.4833199697 -0.0910468433 0.0696901692 0 -3.0187093168 -1.3530464439 -0.5805546256 0 -2.5358918428 2.2782436782 0.3747926444 0 -4.7570255424 0.0690122881 0.758960552 0 -5.6854437403 -0.8828675574 0.9377723017 0 -6.9811630306 -0.6624013154 1.6544978658 0 3.5120787973 -0.180849904 -1.3332150375 0 1.9126418986 0.8218268532 1.1022947932 0 3.8876443908 2.0535702075 1.7371086546 0 4.9433040927 2.8516032928 0.5638805444 0 3.3373697168 3.5117880403 0.8996338713 0 2.8683056336 1.8670447878 -2.4724375885 0 2.7054117034 3.4003649015 -1.6034846705 0 4.3135235615 2.7597776123 -1.9669823766 0 5.233634588 0.1126279512 1.0499396517 0 -1.2894655355 0.9202359954 -1.8637613793 0 5.5466649465 -3.2462956185 1.6722931299 0 5.9047326909 -1.6710622779 2.4022922056 0 4.5458127028 -2.649020121 2.9879031179 0 3.3972175122 -3.4699847317 0.1782481514 0 2.4043836302 -2.8434586579 1.4851976608 0 2.3879916952 -2.0423157585 -0.0945786372 0 -0.9032681963 -1.7159417045 -0.5705610356 0 -1.5571307234 -1.4240765002 -2.1804393986 0 -2.4711411706 2.9643268967 -0.4780239683 0 -1.6498291783 2.4602225966 0.9904760325 0 -3.4229111676 2.5320758451 0.9539430699 0 -4.9581108854 1.0605592037 1.1595017784 0 -5.5029955013 -1.8765299263 0.5435388742 0 -7.8304669018 -0.8814060701 0.9971500516 0 -7.0711154996 -1.3392949143 2.5119023343 0 -7.083119105 0.3643505995 2.0159446019 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:-.1561,.6463,-.159;1.0672,.3261,-2.0309;-3.6255,-2.3992,-.6719;3.326,1.7528,-.3491;3.5335,.2682,-.3429;2.1611,.8314,.0486;3.9043,2.5835,.7826;3.2947,2.4807,-1.6799;4.3775,-.436,.6643;1.0149,.5789,-.847;4.1753,-1.6876,1.0957;-1.3648,.3758,-.9179;5.0979,-2.3388,2.0929;3.0257,-2.5444,.6328;-1.618,-1.1139,-1.137;-2.5356,.8653,-.1016;-3.4833,-.091,.0697;-3.0187,-1.353,-.5806;-2.5359,2.2782,.3748;-4.757,.069,.759;-5.6854,-.8829,.9378;-6.9812,-.6624,1.6545;3.5121,-.1809,-1.3332;1.9126,.8218,1.1023;3.8876,2.0536,1.7371;4.9433,2.8516,.5639;3.3374,3.5118,.8996;2.8683,1.867,-2.4724;2.7054,3.4004,-1.6035;4.3135,2.7598,-1.967;5.2336,.1126,1.0499;-1.2895,.9202,-1.8638;5.5467,-3.2463,1.6723;5.9047,-1.6711,2.4023;4.5458,-2.649,2.9879;3.3972,-3.47,.1782;2.4044,-2.8435,1.4852;2.388,-2.0423,-.0946;-.9033,-1.7159,-.5706;-1.5571,-1.4241,-2.1804;-2.4711,2.9643,-.478;-1.6498,2.4602,.9905;-3.4229,2.5321,.9539;-4.9581,1.0606,1.1595;-5.503,-1.8765,.5435;-7.8305,-.8814,.9971;-7.0711,-1.3393,2.5119;-7.0831,.3644,2.0159; 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_RR CONF61 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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7.265924 9.099791 5.178540 10.764295 10.875972 9.462746 11.276955 11.217666 11.567746 8.591861 11.480848 6.427034 12.477581 10.609515 6.480305 5.041271 4.117505 5.119637 5.199389 2.660441 2.161366 1.093279 11.125301 9.053605 11.103552 12.366478 10.942536 11.019733 10.868900 12.307934 12.357142 6.994823 13.140255 13.152052 12.052268 11.310027 10.029179 9.997414 7.014855 7.165519 5.852358 5.913113 4.384518 2.394548 3.112284 1.774368 1.774409 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:-.1324,-.6927,-.0247;1.0928,-.9242,1.859;-3.7722,1.8032,1.4235;3.4121,-1.5862,-.1776;3.5298,-.1705,.3008;2.189,-.6585,-.2632;4.0253,-1.9672,-1.5134;3.4413,-2.7076,.8439;4.3171,.8729,-.4162;1.0409,-.7812,.6569;4.0346,2.1819,-.4188;-1.3456,-.7578,.7715;4.9037,3.1768,-1.1429;2.8413,2.7699,.2886;-1.6852,.5615,1.461;-2.4949,-1.026,-.1687;-3.5006,-.1255,-.0271;-3.1047,.8825,1.0017;-2.4161,-2.2046,-1.0785;-4.7708,-.1303,-.7408;-5.7571,.7695,-.6077;-7.046,.7153,-1.3672;3.4937,-.0698,1.3831;1.9272,-.3223,-1.2585;3.9647,-1.1579,-2.2439;5.0811,-2.2279,-1.3857;3.5138,-2.8399,-1.9303;2.9888,-2.412,1.7896;2.9076,-3.5867,.4681;4.4787,-3.0021,1.0326;5.1999,.5327,-.9526;-1.2258,-1.5744,1.4895;5.3023,3.924,-.4467;5.7454,2.6965,-1.6463;4.3228,3.7268,-1.8927;3.1621,3.5185,1.0222;2.1925,3.2913,-.4251;2.2442,2.0209,.8082;-1.0152,1.3573,1.1266;-1.6302,.5188,2.5491;-2.2994,-3.1253,-.4946;-1.5284,-2.1222,-1.713;-3.2934,-2.3101,-1.7156;-4.9168,-.9482,-1.4435;-5.6299,1.5903,.0896;-7.8987,.6565,-.681;-7.1873,1.6272,-1.9586;-7.0905,-.1425,-2.0436; 0.4713644 0.1186904 0.1068096 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= 1.15D-06 NBF= 640 NBsUse= 638 1.00D-06 EigRej= 7.15D-07 NBFU= 638 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= 654 652 653 653 654 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.634271065305 -965.634271065290 0.000000000015 -965.634271065404 -0.000000000114 -965.634271065 3 9.613748638126e+02 -5.786709015949e+03 2.090103177725e+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 3.7661 329.21 0.0008 0.000 80 83 0.65572 80 85 -0.14978 81 83 0.17340 -965.495870929 2 Singlet-A 4.4312 279.80 0.2364 0.000 81 83 -0.10026 82 83 0.66101 82 85 -0.17315 3 Singlet-A 4.4990 275.58 0.0062 0.000 80 83 -0.18166 81 83 0.67719 4 Singlet-A 5.1813 239.29 0.0006 0.000 80 83 0.16825 80 84 -0.22682 80 85 0.60610 81 85 0.16174 5 Singlet-A 5.3118 233.41 0.0439 0.000 79 84 -0.16624 81 84 -0.16435 82 84 0.63889 6 Singlet-A 5.4159 228.92 0.2721 0.000 79 83 -0.38157 81 84 0.50431 82 84 0.12199 82 85 0.22312 7 Singlet-A 5.4612 227.03 0.0409 0.000 78 83 -0.10268 79 83 0.53807 81 84 0.39065 82 84 0.12090 8 Singlet-A 5.6361 219.98 0.3538 0.000 79 83 0.16020 79 84 -0.14270 82 83 0.14128 82 84 -0.10864 82 85 0.49040 82 86 -0.29844 82 87 -0.21442 9 Singlet-A 5.6691 218.70 0.1586 0.000 81 84 -0.10320 82 83 0.10520 82 85 0.36496 82 86 0.41418 82 87 0.33012 82 89 0.10838 10 Singlet-A 5.7070 217.25 0.0075 0.000 81 85 0.26856 81 86 0.55486 81 87 -0.28111 PT20245.600S 2025-01-27T15:52:01.000 -19.17354 -19.11506 -19.11214 -10.30698 -10.26176 -10.24806 -10.20927 -10.20590 -10.19373 -10.19339 -10.19051 -10.18516 -10.18436 -10.18160 -10.17828 -10.17685 -10.17196 -10.16998 -10.16914 -10.16866 -10.16799 -10.16328 -1.11325 -1.04646 -1.02751 -0.89218 -0.87359 -0.81616 -0.80558 -0.76894 -0.75256 -0.74018 -0.71513 -0.70048 -0.69905 -0.68620 -0.67817 -0.63591 -0.58658 -0.57981 -0.55975 -0.55742 -0.53299 -0.52679 -0.50893 -0.49730 -0.48334 -0.47641 -0.46964 -0.46099 -0.45735 -0.44644 -0.44048 -0.43814 -0.43578 -0.43241 -0.42690 -0.41814 -0.41532 -0.41042 -0.40521 -0.40244 -0.40074 -0.39312 -0.39232 -0.38453 -0.38204 -0.37646 -0.37381 -0.37063 -0.36266 -0.36039 -0.35196 -0.34287 -0.31869 -0.31583 -0.30720 -0.29374 -0.28515 -0.25181 -0.24179 -0.23637 -0.06186 -0.02099 -0.01523 -0.00524 0.00143 0.00755 0.01054 0.01409 0.01825 0.02396 0.02776 0.03067 0.03589 0.04010 0.04309 0.04569 0.04640 0.05040 0.05358 0.05469 0.05908 0.06245 0.06330 0.06680 0.06836 0.07438 0.07512 0.08094 0.08277 0.08359 0.08987 0.09119 0.09323 0.09755 0.09866 0.10288 0.10526 0.10767 0.11560 0.11620 0.11997 0.12232 0.12566 0.12986 0.13347 0.13615 0.14038 0.14285 0.14431 0.14642 0.15157 0.15519 0.15941 0.16203 0.16391 0.16662 0.16873 0.17121 0.17476 0.17900 0.18298 0.18641 0.18688 0.18822 0.19090 0.19374 0.19429 0.19765 0.20017 0.20439 0.20697 0.20988 0.21204 0.21430 0.21544 0.21794 0.22079 0.22359 0.22459 0.22553 0.22970 0.23197 0.23408 0.23776 0.23917 0.24263 0.24300 0.24911 0.25184 0.25378 0.25865 0.26272 0.26522 0.26679 0.26771 0.26843 0.27258 0.27686 0.27947 0.28310 0.28521 0.29217 0.29354 0.29448 0.29580 0.30141 0.30463 0.30855 0.30950 0.31440 0.31854 0.32401 0.32649 0.33075 0.33590 0.33934 0.34357 0.34916 0.35663 0.35980 0.36843 0.37339 0.37496 0.38243 0.38525 0.38883 0.39059 0.39802 0.40884 0.41109 0.41498 0.41923 0.42256 0.42911 0.43543 0.43725 0.44666 0.45116 0.45512 0.46126 0.46323 0.46949 0.47731 0.47925 0.48996 0.50061 0.51281 0.51471 0.51830 0.52053 0.53155 0.53487 0.54136 0.54830 0.55034 0.56093 0.56337 0.56772 0.57079 0.57864 0.58519 0.58942 0.59169 0.59793 0.60352 0.60807 0.61280 0.61570 0.61661 0.62086 0.62803 0.62977 0.63626 0.64256 0.64552 0.64741 0.65294 0.65540 0.65601 0.66088 0.66407 0.66979 0.67248 0.67341 0.67991 0.68381 0.69284 0.69650 0.69772 0.70319 0.70508 0.70687 0.71079 0.71442 0.71802 0.72639 0.72997 0.73596 0.73837 0.74103 0.74773 0.75024 0.75500 0.76187 0.76467 0.77244 0.77835 0.78482 0.79409 0.80178 0.80842 0.80993 0.81845 0.82882 0.85218 0.85591 0.86607 0.87682 0.87952 0.90041 0.90462 0.91140 0.91381 0.92757 0.93427 0.93637 0.95082 0.95574 0.96695 0.97677 0.98236 0.98861 0.99725 1.00711 1.02181 1.03185 1.03835 1.05321 1.07367 1.08018 1.08727 1.09323 1.10674 1.11080 1.12171 1.12582 1.12946 1.14210 1.16279 1.17953 1.19637 1.21039 1.22049 1.23078 1.23632 1.25846 1.26604 1.27291 1.28434 1.30698 1.31891 1.32804 1.33531 1.34286 1.34869 1.35378 1.37626 1.38040 1.38958 1.39618 1.40586 1.41244 1.42242 1.43555 1.44048 1.44259 1.44526 1.45381 1.46090 1.46148 1.46489 1.47542 1.47970 1.48194 1.48718 1.49682 1.50138 1.50653 1.51531 1.52344 1.52644 1.54099 1.54869 1.55847 1.56265 1.56553 1.56675 1.57111 1.57349 1.57528 1.58897 1.59134 1.60568 1.61646 1.62122 1.63095 1.63276 1.64121 1.64616 1.65374 1.66440 1.67231 1.68283 1.68351 1.68648 1.69607 1.70090 1.70629 1.71387 1.71875 1.72062 1.73107 1.73508 1.74280 1.74918 1.75911 1.76696 1.77297 1.77927 1.78254 1.78750 1.79696 1.80088 1.80576 1.81353 1.82593 1.83339 1.84545 1.85331 1.86590 1.87108 1.88369 1.88754 1.90049 1.91615 1.92791 1.94266 1.94841 1.95541 1.96485 1.96753 1.97827 2.00428 2.01261 2.02147 2.02930 2.04302 2.05215 2.05622 2.06064 2.06515 2.07897 2.09072 2.09395 2.10462 2.10736 2.12125 2.13259 2.15185 2.15955 2.16073 2.16863 2.17595 2.17872 2.18483 2.19633 2.21404 2.23598 2.24569 2.26516 2.26830 2.29426 2.29673 2.31280 2.32712 2.34842 2.35677 2.36415 2.37194 2.39543 2.40124 2.40732 2.41765 2.42892 2.43460 2.44699 2.45319 2.45680 2.47137 2.47918 2.49213 2.49789 2.50794 2.51270 2.51324 2.51510 2.51768 2.52204 2.52870 2.54183 2.54208 2.55284 2.56017 2.56537 2.57168 2.57502 2.57912 2.59008 2.59697 2.60226 2.60643 2.62410 2.63323 2.63563 2.64753 2.65420 2.65833 2.67846 2.69345 2.69645 2.71051 2.71551 2.72902 2.74148 2.75328 2.75512 2.75907 2.78153 2.78646 2.79682 2.80467 2.81451 2.82978 2.84807 2.86286 2.86922 2.88268 2.88979 2.89673 2.90397 2.91133 2.91583 2.92780 2.93894 2.95535 2.96402 2.97598 2.98099 2.98787 2.99169 2.99820 3.00769 3.04324 3.05975 3.06750 3.08311 3.09608 3.11361 3.11818 3.12734 3.14323 3.15293 3.17462 3.19037 3.21811 3.22769 3.24758 3.25001 3.26653 3.28771 3.29608 3.32710 3.36253 3.37111 3.38673 3.45532 3.47200 3.57125 3.57777 3.58811 3.63040 3.65629 3.67826 3.69142 3.70021 3.75575 3.75701 3.78357 3.78481 3.79527 3.81271 3.81796 3.82660 3.83355 3.83448 3.83522 3.83887 3.84313 3.85682 3.89007 3.95970 4.04277 4.08290 4.14776 4.18638 4.22904 4.26624 4.27272 4.30547 4.31422 4.34975 4.50624 4.55215 4.56742 4.59524 5.07755 5.09969 5.13908 5.24590 5.30930 5.41156 5.66804 5.75233 5.90112 23.62522 23.69364 23.80572 23.80941 23.83295 23.86910 23.87598 23.88817 23.92720 23.93848 23.95734 23.96312 23.97109 23.98383 23.98828 23.99969 24.15806 24.23971 24.26363 49.93605 50.03211 50.03755 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 0.174799 -0.178942 -0.267868 0.492351 -0.265817 0.468215 -0.455605 -0.504922 -0.335236 -1.014062 0.510860 -0.479951 -0.526000 -0.756414 -0.201098 0.330295 0.926804 -0.477712 -0.455493 -0.260282 -0.118334 -0.646343 0.184313 0.160465 0.143460 0.147437 0.148409 0.162566 0.138110 0.142655 0.115463 0.197271 0.146997 0.136053 0.142565 0.151855 0.153701 0.157925 0.208001 0.205467 0.161883 0.175900 0.144407 0.107146 0.174040 0.152528 0.151630 0.130508 -0.00000 1.4721 -1.9658 -3.1254 3.9749 -128.7422 -131.9976 -139.9596 9.8651 4.2134 -0.7076 4.8242 1.5689 -6.3931 9.8651 4.2134 -0.7076 -16.1373 -8.2093 -0.4613 22.7680 -22.3935 -51.2274 -1.6101 -3.8930 -9.8554 14.1651 -10731.7008 -2357.4774 -1012.2160 -38.7880 160.9776 61.0287 -12.4043 -7.7967 7.5944 -2252.0702 -2063.5080 -575.5345 -51.0625 42.3621 36.0308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2025-01-27T00:00:00.000 0 Electronic spectrum Allethrin_RR CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6342711 RMSD=4.295e-10 PG=C01 [X(C19H26O3)] 0 -0.1560862476 0.6463195892 -0.1589937699 0 1.0672163791 0.3261196621 -2.0308761054 0 -3.6254568526 -2.3992272656 -0.6718954561 0 3.3259603861 1.7527618216 -0.3490971439 0 3.5335373241 0.2681522386 -0.3428935152 0 2.1610747619 0.8313756413 0.048627413 0 3.9043376719 2.58346862 0.7826473187 0 3.2946549852 2.4806650158 -1.6798692661 0 4.3774788837 -0.4360439751 0.6643499675 0 1.0148758732 0.5788520783 -0.847015137 0 4.175329105 -1.6875802222 1.0957244676 0 -1.364822282 0.3757558946 -0.9179461129 0 5.0979047117 -2.3387527027 2.0928898057 0 3.0256953109 -2.5443505545 0.6327790529 0 -1.6179562575 -1.1139326072 -1.1369955832 0 -2.5356455674 0.8653477765 -0.101577342 0 -3.4833199697 -0.0910468433 0.0696901692 0 -3.0187093168 -1.3530464439 -0.5805546256 0 -2.5358918428 2.2782436782 0.3747926444 0 -4.7570255424 0.0690122881 0.758960552 0 -5.6854437403 -0.8828675574 0.9377723017 0 -6.9811630306 -0.6624013154 1.6544978658 0 3.5120787973 -0.180849904 -1.3332150375 0 1.9126418986 0.8218268532 1.1022947932 0 3.8876443908 2.0535702075 1.7371086546 0 4.9433040927 2.8516032928 0.5638805444 0 3.3373697168 3.5117880403 0.8996338713 0 2.8683056336 1.8670447878 -2.4724375885 0 2.7054117034 3.4003649015 -1.6034846705 0 4.3135235615 2.7597776123 -1.9669823766 0 5.233634588 0.1126279512 1.0499396517 0 -1.2894655355 0.9202359954 -1.8637613793 0 5.5466649465 -3.2462956185 1.6722931299 0 5.9047326909 -1.6710622779 2.4022922056 0 4.5458127028 -2.649020121 2.9879031179 0 3.3972175122 -3.4699847317 0.1782481514 0 2.4043836302 -2.8434586579 1.4851976608 0 2.3879916952 -2.0423157585 -0.0945786372 0 -0.9032681963 -1.7159417045 -0.5705610356 0 -1.5571307234 -1.4240765002 -2.1804393986 0 -2.4711411706 2.9643268967 -0.4780239683 0 -1.6498291783 2.4602225966 0.9904760325 0 -3.4229111676 2.5320758451 0.9539430699 0 -4.9581108854 1.0605592037 1.1595017784 0 -5.5029955013 -1.8765299263 0.5435388742 0 -7.8304669018 -0.8814060701 0.9971500516 0 -7.0711154996 -1.3392949143 2.5119023343 0 -7.083119105 0.3643505995 2.0159446019 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:-.1561,.6463,-.159;1.0672,.3261,-2.0309;-3.6255,-2.3992,-.6719;3.326,1.7528,-.3491;3.5335,.2682,-.3429;2.1611,.8314,.0486;3.9043,2.5835,.7826;3.2947,2.4807,-1.6799;4.3775,-.436,.6643;1.0149,.5789,-.847;4.1753,-1.6876,1.0957;-1.3648,.3758,-.9179;5.0979,-2.3388,2.0929;3.0257,-2.5444,.6328;-1.618,-1.1139,-1.137;-2.5356,.8653,-.1016;-3.4833,-.091,.0697;-3.0187,-1.353,-.5806;-2.5359,2.2782,.3748;-4.757,.069,.759;-5.6854,-.8829,.9378;-6.9812,-.6624,1.6545;3.5121,-.1809,-1.3332;1.9126,.8218,1.1023;3.8876,2.0536,1.7371;4.9433,2.8516,.5639;3.3374,3.5118,.8996;2.8683,1.867,-2.4724;2.7054,3.4004,-1.6035;4.3135,2.7598,-1.967;5.2336,.1126,1.0499;-1.2895,.9202,-1.8638;5.5467,-3.2463,1.6723;5.9047,-1.6711,2.4023;4.5458,-2.649,2.9879;3.3972,-3.47,.1782;2.4044,-2.8435,1.4852;2.388,-2.0423,-.0946;-.9033,-1.7159,-.5706;-1.5571,-1.4241,-2.1804;-2.4711,2.9643,-.478;-1.6498,2.4602,.9905;-3.4229,2.5321,.9539;-4.9581,1.0606,1.1595;-5.503,-1.8765,.5435;-7.8305,-.8814,.9971;-7.0711,-1.3393,2.5119;-7.0831,.3644,2.0159; 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_RR CONF61 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 1769.6441055164 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 -0.0474021705 0.000000 2.258969 0.000000 4.644885 5.594240 0.000000 3.658552 3.156836 8.103420 0.000000 3.713509 2.989211 7.646853 1.499064 0.000000 2.333793 2.403361 6.666326 1.537562 1.534328 0.000000 4.596333 4.589204 9.145532 1.518367 2.600966 2.578290 0.000000 4.193507 3.118774 8.527444 1.517161 2.596109 2.644402 2.538950 0.000000 4.733140 4.336240 8.347851 2.631280 1.490862 2.626388 3.058646 3.895518 0.000000 1.359808 1.211668 5.516549 2.639526 2.587340 1.476386 3.875987 3.083493 3.823786 0.000000 5.077654 4.846750 8.030142 3.826864 2.511256 3.390984 4.291074 5.084661 1.339138 4.347346 0.000000 1.452672 2.675049 3.587693 4.921705 4.933172 3.684264 5.960710 5.169323 6.011381 2.389402 6.245439 0.000000 6.448725 6.352436 9.151215 5.083658 3.895669 4.780554 5.231596 6.380612 2.485969 5.816063 1.506489 7.628927 0.000000 4.575043 4.378390 6.779459 4.418078 3.019936 3.533317 5.204710 5.538182 2.504650 3.998447 1.506662 5.496218 2.543275 0.000000 2.488381 3.175362 2.428654 5.768972 5.392462 4.412596 6.917480 6.111431 6.296795 3.143472 6.235083 1.526837 7.552161 5.171238 0.000000 2.390308 4.122326 3.488610 5.933565 6.103266 4.699244 6.723628 6.252412 7.076126 3.639225 7.279296 1.508968 8.564639 6.564589 2.414911 0.000000 3.415624 5.029293 2.428549 7.066917 7.038149 5.719309 7.889159 7.457587 7.890805 4.639276 7.890283 2.383561 9.098513 6.978757 2.445806 1.357244 0.000000 3.517071 4.649497 1.212840 7.067846 6.754014 5.656654 8.079793 7.467557 7.556076 4.480295 7.394323 2.416181 8.602229 6.279029 1.526077 2.320354 1.493762 0.000000 2.934549 4.751886 4.915429 5.929710 6.433779 4.925577 6.460345 6.185296 7.432758 4.121735 7.828665 2.581092 9.085338 7.365815 3.825568 1.491041 2.569873 3.785772 0.000000 4.727004 6.463056 3.069202 8.330514 8.365834 6.996133 9.018995 8.751772 9.148946 6.012815 9.109664 3.796466 10.232123 8.210745 3.853280 2.511813 1.457065 2.615013 3.156220 0.000000 5.840814 7.474821 3.022238 9.476707 9.378409 8.080660 10.198209 9.940200 10.076548 7.086351 9.894814 4.867812 10.942326 8.873415 4.571926 3.749364 2.495976 3.104490 4.497694 1.341644 0.000000 7.182143 8.907051 4.437278 10.774238 10.743111 9.401633 11.392538 11.251191 11.403963 8.469647 11.217421 6.264066 12.202714 10.233419 6.063028 5.018012 3.882392 4.601466 5.481375 2.506739 1.497060 0.000000 3.939345 2.592509 7.503530 2.177609 1.087566 2.181582 3.503170 2.692787 2.191873 2.655101 2.934260 4.926096 4.348515 3.112529 5.217893 6.259907 7.135251 6.677704 6.748509 8.533330 9.499718 10.920918 0.000000 2.429257 3.282869 6.647818 2.229495 2.241077 1.082601 2.678135 3.521667 2.801688 2.159822 3.378893 3.875838 4.595263 3.576379 4.607245 4.608521 5.569202 5.646263 4.737073 6.720794 7.788707 9.033694 3.081439 0.000000 4.682661 5.013642 9.059658 2.181337 2.763968 2.706616 1.091818 3.494250 2.754801 4.135854 3.806618 6.119868 4.569881 4.806597 6.971742 6.786110 7.855621 8.042035 6.570251 8.923316 10.045179 11.203317 3.815832 2.412637 0.000000 5.602643 5.304233 10.125316 2.157958 3.079594 3.476723 1.095083 2.808924 3.337496 4.752744 4.634310 6.936720 5.413092 5.726979 7.852935 7.766771 8.939318 9.076479 7.503524 10.093427 11.271927 12.479206 3.852681 3.687112 1.768541 0.000000 4.640672 4.887736 9.267727 2.157228 3.479013 3.048359 1.094036 2.778286 4.089323 4.128786 5.270110 5.937079 6.225124 6.070022 7.078164 6.519078 7.758288 8.139860 6.024308 8.797257 10.036215 11.156424 4.318763 3.050707 1.769340 1.768502 0.000000 3.998642 2.411089 7.975712 2.175105 2.744804 2.815769 3.490301 1.089251 4.173878 2.781482 5.203408 4.749711 6.595609 5.396995 5.549430 5.985571 7.116157 6.971740 6.122185 8.474699 9.610316 10.974595 2.430256 3.845060 4.335219 3.807125 3.781014 0.000000 4.226049 3.509606 8.636146 2.161750 3.476440 3.102496 2.792556 1.094938 4.759928 3.375069 5.944205 5.117131 7.233580 6.359489 6.268014 6.012547 7.299991 7.510451 5.713493 8.506881 9.757588 10.997738 3.680877 3.820809 3.790923 3.163348 2.584064 1.769939 0.000000 5.264308 4.057744 9.556149 2.146372 3.074775 3.523415 2.785495 1.094729 4.140202 4.109968 5.401691 6.247211 6.564513 6.045745 7.132809 7.347089 8.547865 8.520513 7.254673 9.846108 11.031129 12.344893 3.113080 4.352051 3.794785 2.609659 3.120238 1.772318 1.768758 0.000000 5.549364 5.186140 9.367904 2.878639 2.203294 3.310566 2.818427 4.101109 1.087531 4.649057 2.088745 6.890678 2.667477 3.479735 7.295988 7.890139 8.774262 8.538612 8.093902 9.994992 10.964938 12.254283 2.954541 3.396277 2.459908 2.796879 3.895215 4.591285 4.923595 4.117745 0.000000 2.065384 2.436155 4.230394 4.928434 5.098981 3.946056 6.061800 4.845917 6.351779 2.541713 6.739677 1.093940 8.189908 6.070971 2.184934 2.158997 3.094176 3.131248 2.899808 4.430262 5.515832 6.875922 4.954664 4.365852 6.407275 6.962115 5.979975 4.307435 4.709334 5.898140 7.189765 0.000000 7.143349 6.822102 9.504765 5.831648 4.523826 5.543096 6.121671 7.007612 3.206316 6.443274 2.154666 8.221755 1.096322 2.815778 7.985667 9.239912 9.698689 9.056785 9.875817 10.862388 11.501547 12.791532 4.750745 5.484582 5.553839 6.227118 7.151901 7.106240 7.936091 7.130069 3.430405 8.751934 0.000000 6.975957 6.858810 10.040188 5.093406 4.113291 5.081034 4.972511 6.380704 2.622636 6.287353 2.167540 8.249841 1.092022 3.490368 8.332335 9.162026 9.801684 9.414156 9.536871 10.927099 11.708897 12.946926 4.679694 4.882753 4.287657 4.975802 5.975891 6.745449 7.211191 6.422994 2.336831 8.756171 1.772702 0.000000 6.547525 6.792660 8.956906 5.656792 4.541894 5.141933 5.714331 7.047493 3.213176 6.131335 2.154522 7.703281 1.096412 2.805053 7.573858 8.487798 8.917744 8.463772 9.014256 9.944782 10.583050 11.772671 5.082571 4.747198 4.910400 6.024180 6.616401 7.281771 7.814280 7.338933 3.443182 8.386221 1.757633 1.773698 0.000000 5.448271 4.971875 7.154525 5.249786 3.776750 4.477338 6.104651 6.234850 3.225214 4.808305 2.150392 6.218391 2.799621 1.096096 5.694982 7.353385 7.666212 6.798627 8.263325 8.908053 9.474428 10.852309 3.621619 4.634380 5.760228 6.519323 7.019197 5.982455 7.131260 6.652185 4.119149 6.738608 2.627229 3.803962 3.144426 0.000000 4.630111 4.919046 6.419452 5.033804 3.781406 3.953143 5.674062 6.257517 3.219090 4.368313 2.150347 5.508662 2.806969 1.096408 5.103565 6.377851 6.651653 5.991544 7.202163 7.765030 8.341996 9.637124 4.032360 3.717895 5.122930 6.303069 6.450001 6.169841 6.972511 6.852636 4.114919 6.247035 3.173518 3.803685 2.623290 1.756807 0.000000 3.702059 3.332144 6.051632 3.917548 2.590791 2.886192 4.946384 4.877760 2.667235 3.053216 2.176519 4.539671 3.495214 1.089841 4.242187 5.718108 6.189244 5.472082 6.567509 7.499167 8.221340 9.630394 2.502568 3.140347 4.730784 5.560003 5.721700 4.600871 5.656883 5.502151 3.748518 5.042858 3.814265 4.328933 3.811296 1.769523 1.771381 0.000000 2.511563 3.191449 2.808462 5.474242 4.865563 4.032669 6.590082 6.038595 5.572202 3.003628 5.345041 2.170002 6.595145 4.191783 1.092722 3.089928 3.115585 2.146365 4.417315 4.450296 5.083137 6.557564 4.736395 4.143436 6.518236 7.505454 6.890112 5.538926 6.345557 7.014055 6.605397 2.961579 6.998144 7.428913 6.574632 4.704419 4.054380 3.341477 0.000000 3.214920 3.157967 2.739452 6.106611 5.670548 4.886804 7.393777 6.247992 6.654970 3.522068 6.607857 2.206868 7.961625 5.492860 1.090259 3.243551 3.248116 2.168153 4.603733 4.594422 5.201838 6.686331 5.287749 5.278233 7.555580 8.250357 7.603009 5.522792 6.463542 7.212127 7.675370 2.380700 8.284198 8.760242 8.090622 5.856169 5.580783 4.505222 1.761939 0.000000 3.291568 4.678831 5.489785 5.923757 6.583599 5.126818 6.510075 5.909549 7.731180 4.240160 8.263927 2.849241 9.592847 7.860956 4.218337 2.133445 3.264936 4.353166 1.096448 3.890790 5.209331 6.167747 6.813399 5.128866 6.794884 7.488142 5.994702 5.804430 5.315401 6.949138 8.356460 2.737688 10.367300 9.996915 9.631197 8.733195 7.832966 6.987465 4.936770 4.794968 0.000000 2.615873 4.589695 5.502803 5.201292 5.783626 4.250084 5.559420 5.619527 6.695010 3.743873 7.151770 2.840476 8.353286 6.858151 4.159536 2.126235 3.273914 4.345456 1.094207 3.927614 5.240727 6.214083 6.246607 3.922760 5.602360 6.618502 5.097666 5.723388 5.155640 6.663173 7.273019 3.263141 9.209710 8.725374 8.275268 7.829416 6.694059 6.144444 4.520458 5.015085 1.756464 0.000000 3.932792 5.825516 5.196357 6.917551 7.429624 5.907019 7.329431 7.215629 8.351029 5.172281 8.692460 3.519860 9.880611 8.213268 4.574195 2.163180 2.768813 4.196694 1.089334 2.807946 4.096481 4.832868 7.790067 5.604916 7.367940 8.381396 6.831119 7.194565 6.697067 8.272610 8.988811 3.884466 10.693872 10.332910 9.720150 9.118146 7.945814 7.469341 5.168981 5.381137 1.772918 1.774913 0.000000 4.996946 6.857294 4.135227 8.448719 8.659861 7.208979 9.000237 8.842334 9.467747 6.319393 9.538137 4.206717 10.655983 8.775761 4.599886 2.738022 2.165385 3.551699 2.822352 1.088133 2.086884 2.703027 8.916213 6.875137 8.920039 10.079713 8.653962 8.665691 8.475751 9.931035 10.236320 4.755919 11.364958 11.269767 10.364777 9.555114 8.339890 8.072532 5.209973 5.375434 3.534238 3.596158 2.136458 0.000000 5.953802 7.392358 2.296877 9.587441 9.329756 8.143443 10.413773 10.066148 9.985658 7.102478 9.695905 4.932870 10.723489 8.555262 4.301079 4.091361 2.737074 2.776562 5.108260 2.094758 1.084469 2.212084 9.363178 7.911069 10.249606 11.466509 10.359191 9.653453 9.991660 11.142805 10.931076 5.600967 11.191306 11.559993 10.370641 9.049106 8.021740 7.918482 4.735451 4.816079 5.802553 5.818425 4.891931 3.050050 0.000000 7.909914 9.476066 4.771960 11.541971 11.500339 10.181563 12.237525 11.926370 12.220599 9.152780 12.033236 6.859490 13.056313 10.988831 6.572970 5.682736 4.514702 5.085726 6.197035 3.225844 2.145845 1.096078 11.600635 9.891422 12.102717 13.315116 12.001260 11.578245 11.666259 13.020016 13.101971 7.363113 13.601330 13.829450 12.659378 11.551287 10.432641 10.341977 7.151241 7.053107 6.759303 7.026152 5.574968 3.471025 2.571606 0.000000 7.674241 9.467993 4.809635 11.218080 11.099208 9.798616 11.782995 11.815762 11.631837 8.963530 11.340608 6.875103 12.217182 10.340641 6.565226 5.679896 4.516060 5.097595 6.182401 3.226631 2.146229 1.096093 11.319493 9.346943 11.498098 12.872634 11.596076 11.572223 11.618144 12.902434 12.476069 7.594695 12.788666 12.980552 11.700213 10.934888 9.648923 9.836803 6.905489 7.240807 6.972846 6.792747 5.542936 3.471754 2.573340 1.755207 0.000000 7.265924 9.099791 5.178540 10.764295 10.875972 9.462746 11.276955 11.217666 11.567746 8.591861 11.480848 6.427034 12.477581 10.609515 6.480305 5.041271 4.117505 5.119637 5.199389 2.660441 2.161366 1.093279 11.125301 9.053605 11.103552 12.366478 10.942536 11.019733 10.868900 12.307934 12.357142 6.994823 13.140255 13.152052 12.052268 11.310027 10.029179 9.997414 7.014855 7.165519 5.852358 5.913113 4.384518 2.394548 3.112284 1.774368 1.774409 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:-.1324,-.6927,-.0247;1.0928,-.9242,1.859;-3.7722,1.8032,1.4235;3.4121,-1.5862,-.1776;3.5298,-.1705,.3008;2.189,-.6585,-.2632;4.0253,-1.9672,-1.5134;3.4413,-2.7076,.8439;4.3171,.8729,-.4162;1.0409,-.7812,.6569;4.0346,2.1819,-.4188;-1.3456,-.7578,.7715;4.9037,3.1768,-1.1429;2.8413,2.7699,.2886;-1.6852,.5615,1.461;-2.4949,-1.026,-.1687;-3.5006,-.1255,-.0271;-3.1047,.8825,1.0017;-2.4161,-2.2046,-1.0785;-4.7708,-.1303,-.7408;-5.7571,.7695,-.6077;-7.046,.7153,-1.3672;3.4937,-.0698,1.3831;1.9272,-.3223,-1.2585;3.9647,-1.1579,-2.2439;5.0811,-2.2279,-1.3857;3.5138,-2.8399,-1.9303;2.9888,-2.412,1.7896;2.9076,-3.5867,.4681;4.4787,-3.0021,1.0326;5.1999,.5327,-.9526;-1.2258,-1.5744,1.4895;5.3023,3.924,-.4467;5.7454,2.6965,-1.6463;4.3228,3.7268,-1.8927;3.1621,3.5185,1.0222;2.1925,3.2913,-.4251;2.2442,2.0209,.8082;-1.0152,1.3573,1.1266;-1.6302,.5188,2.5491;-2.2994,-3.1253,-.4946;-1.5284,-2.1222,-1.713;-3.2934,-2.3101,-1.7156;-4.9168,-.9482,-1.4435;-5.6299,1.5903,.0896;-7.8987,.6565,-.681;-7.1873,1.6272,-1.9586;-7.0905,-.1425,-2.0436; 0.4713644 0.1186904 0.1068096 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= 1.20D-06 NBF= 1092 NBsUse= 1089 1.00D-06 EigRej= 7.21D-07 NBFU= 1089 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= 1196 1196 1196 1196 1196 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.640984446939 -965.698221995961 -0.057237549022 -965.698230142628 -0.000008146666 -965.698435100057 -0.000204957430 -965.698474100620 -0.000039000563 -965.698479482508 -0.000005381889 -965.698479997188 -0.000000514679 -965.698480066302 -0.000000069114 -965.698480070781 -0.000000004480 -965.698480071277 -0.000000000496 -965.698480071295 -0.000000000017 -965.698480071 11 9.611202421347e+02 -5.786771238628e+03 2.090355813076e+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. PT13115.300S 2025-01-27T16:19:29.000 -19.17299 -19.11326 -19.11070 -10.30372 -10.25911 -10.24584 -10.20820 -10.20482 -10.19252 -10.19192 -10.18931 -10.18445 -10.18318 -10.17950 -10.17739 -10.17578 -10.17065 -10.16861 -10.16781 -10.16767 -10.16671 -10.16188 -1.10932 -1.04239 -1.02368 -0.89051 -0.87139 -0.81509 -0.80418 -0.76765 -0.75121 -0.73898 -0.71395 -0.69962 -0.69828 -0.68468 -0.67680 -0.63452 -0.58528 -0.57853 -0.55826 -0.55612 -0.53216 -0.52554 -0.50797 -0.49597 -0.48218 -0.47536 -0.46870 -0.45990 -0.45629 -0.44538 -0.43977 -0.43747 -0.43523 -0.43186 -0.42603 -0.41783 -0.41437 -0.40978 -0.40434 -0.40151 -0.39934 -0.39265 -0.39193 -0.38359 -0.38122 -0.37575 -0.37308 -0.36961 -0.36189 -0.35969 -0.35091 -0.34222 -0.31807 -0.31547 -0.30674 -0.29329 -0.28435 -0.25093 -0.24182 -0.23633 -0.06136 -0.02063 -0.01560 -0.00635 0.00056 0.00699 0.00979 0.01312 0.01724 0.02263 0.02659 0.02957 0.03469 0.03892 0.04189 0.04417 0.04526 0.04903 0.05251 0.05332 0.05782 0.06105 0.06181 0.06560 0.06670 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0.94121 0.94669 0.95182 0.95871 0.96258 0.96875 0.98105 0.98362 0.98723 0.99147 1.00008 1.00354 1.00603 1.01242 1.01580 1.02262 1.02730 1.03269 1.03949 1.04217 1.04847 1.05229 1.05501 1.06348 1.06613 1.07045 1.07363 1.08108 1.09069 1.09324 1.09900 1.10147 1.10392 1.10714 1.11192 1.11574 1.11772 1.11942 1.12367 1.12748 1.13177 1.13506 1.14354 1.14528 1.15045 1.15600 1.16013 1.16278 1.16738 1.16822 1.17641 1.17974 1.18130 1.18792 1.19108 1.19432 1.19679 1.20481 1.21091 1.21783 1.22246 1.22704 1.22971 1.23192 1.23727 1.24274 1.24640 1.24933 1.25646 1.25939 1.26460 1.26730 1.27084 1.27624 1.27833 1.28380 1.28695 1.29131 1.29633 1.30109 1.30259 1.30495 1.30650 1.31527 1.31813 1.32257 1.32521 1.32932 1.33592 1.34035 1.35075 1.35242 1.35387 1.35785 1.36513 1.36973 1.37876 1.38222 1.38825 1.39153 1.39413 1.39865 1.40065 1.40369 1.40780 1.41080 1.41992 1.42531 1.42912 1.43411 1.43979 1.44124 1.44701 1.45048 1.45621 1.46094 1.47186 1.47589 1.47768 1.48228 1.48529 1.49494 1.50204 1.50581 1.50822 1.51164 1.51573 1.51979 1.52274 1.52592 1.53679 1.53715 1.54036 1.54611 1.55256 1.56220 1.56422 1.56631 1.57447 1.58955 1.59657 1.60080 1.60751 1.61197 1.61590 1.62769 1.63061 1.64000 1.64475 1.64587 1.65776 1.66227 1.67249 1.67806 1.68665 1.68985 1.69692 1.70297 1.70501 1.71457 1.72517 1.73600 1.74279 1.75345 1.75945 1.76550 1.77279 1.79095 1.80002 1.80803 1.81509 1.82451 1.83222 1.83975 1.84535 1.85603 1.85667 1.86346 1.86756 1.87535 1.87870 1.89686 1.90102 1.90614 1.91190 1.92500 1.93228 1.94785 1.95156 1.95444 1.96384 1.97423 1.98496 1.99327 1.99627 2.00497 2.00927 2.01288 2.02907 2.03890 2.05085 2.06335 2.06870 2.07426 2.07868 2.08525 2.09680 2.10215 2.10725 2.11596 2.12070 2.12566 2.13883 2.14461 2.14939 2.15601 2.16247 2.17611 2.18807 2.18924 2.19817 2.20931 2.21564 2.21650 2.22497 2.24481 2.25559 2.25960 2.26502 2.27658 2.28617 2.29523 2.29896 2.31083 2.31245 2.32180 2.33662 2.35077 2.35697 2.36698 2.37687 2.40632 2.41203 2.42485 2.44454 2.45543 2.47299 2.47780 2.48478 2.50057 2.52153 2.53839 2.55267 2.55880 2.60142 2.61054 2.62480 2.64022 2.65071 2.67032 2.68382 2.68960 2.69612 2.70384 2.71565 2.72251 2.73896 2.76586 2.77618 2.77951 2.78404 2.79203 2.79932 2.80656 2.80897 2.81223 2.83079 2.83488 2.84628 2.86403 2.87059 2.87141 2.87503 2.88374 2.89217 2.90193 2.90796 2.91795 2.92182 2.92782 2.93435 2.94319 2.94479 2.94817 2.95240 2.95506 2.95976 2.97102 2.97674 2.97892 2.98188 2.99293 3.00694 3.01016 3.01512 3.01844 3.02434 3.02984 3.03494 3.04146 3.05299 3.05794 3.05932 3.06864 3.07582 3.08594 3.08742 3.09419 3.10508 3.10787 3.11520 3.12354 3.13032 3.14021 3.14457 3.15518 3.16543 3.17412 3.17873 3.18053 3.18636 3.19302 3.19773 3.20406 3.21487 3.22108 3.22476 3.23204 3.23384 3.24517 3.24797 3.25181 3.25513 3.26244 3.26687 3.27314 3.27865 3.28527 3.29013 3.29091 3.29669 3.30333 3.31305 3.31975 3.32640 3.33101 3.33860 3.34894 3.35370 3.36178 3.36686 3.37084 3.37653 3.37904 3.39243 3.39521 3.39817 3.41536 3.42661 3.43547 3.44674 3.45214 3.45945 3.46697 3.47989 3.50306 3.50506 3.51586 3.52153 3.53392 3.54313 3.55011 3.56057 3.57843 3.58159 3.58780 3.58983 3.59523 3.60317 3.61752 3.62098 3.63459 3.64172 3.64779 3.66757 3.67030 3.68126 3.68529 3.69056 3.70443 3.71931 3.72286 3.73065 3.73506 3.73685 3.74566 3.75805 3.76777 3.77727 3.79098 3.79941 3.81623 3.82262 3.83095 3.83834 3.85106 3.85303 3.87479 3.88295 3.90295 3.90764 3.90867 3.91244 3.92812 3.94815 3.95700 3.95949 3.96879 3.97989 3.99528 4.00258 4.01231 4.02213 4.02928 4.05596 4.06763 4.07328 4.08225 4.08818 4.11451 4.11815 4.12134 4.13085 4.15086 4.15442 4.17202 4.18853 4.19510 4.21082 4.23239 4.23476 4.24382 4.25733 4.27080 4.28043 4.29484 4.29708 4.30917 4.31391 4.31841 4.33031 4.33532 4.33926 4.33959 4.34602 4.34871 4.35439 4.35681 4.36311 4.37425 4.37884 4.38308 4.38550 4.39182 4.39966 4.40535 4.40997 4.41910 4.42159 4.42642 4.43190 4.44234 4.45016 4.45950 4.47273 4.47898 4.48704 4.48767 4.50071 4.51907 4.52675 4.53903 4.54099 4.54530 4.54739 4.55127 4.56077 4.56954 4.57657 4.58113 4.59112 4.59894 4.60741 4.62230 4.62827 4.64001 4.64858 4.65084 4.65912 4.67158 4.68882 4.69490 4.69661 4.70641 4.72416 4.74263 4.75471 4.75904 4.77371 4.77815 4.78353 4.79407 4.80863 4.82951 4.83552 4.85827 4.88324 4.89629 4.93199 4.93915 4.95215 4.98209 5.00037 5.01337 5.08738 5.11816 5.12608 5.12822 5.13178 5.18384 5.21385 5.24961 5.29677 5.31496 5.34104 5.35996 5.37181 5.39713 5.42887 5.44402 5.48435 5.49513 5.52723 5.54352 5.55818 5.56331 5.57632 5.59706 5.60517 5.61093 5.61794 5.62912 5.66361 5.69298 5.72566 5.73309 5.74895 5.75098 5.75467 5.75544 5.76068 5.77151 5.77650 5.78190 5.78780 5.80493 5.81447 5.81686 5.83045 5.84449 5.85220 5.85606 5.86310 5.89468 5.93791 5.96877 5.99930 6.02159 6.05606 6.08924 6.16735 6.22463 6.34052 6.36990 6.44884 6.59679 6.62880 6.74552 6.95406 7.07647 7.09975 7.11346 7.14693 7.15133 7.16372 7.19605 7.20141 7.21667 7.24542 7.25329 7.26190 7.27935 7.28431 7.28750 7.29514 7.29961 7.31119 7.33393 7.34108 7.35871 7.36277 7.37361 7.38925 7.40422 7.42228 7.44040 7.44977 7.45597 7.46623 7.46771 7.48016 7.49271 7.50763 7.56852 7.57524 7.58524 7.59221 7.61737 7.62573 7.64908 7.66451 7.70297 7.72168 7.72680 7.74321 7.75433 7.75651 7.77411 7.77882 7.80221 7.80933 7.83312 7.85966 7.86643 7.88683 7.92010 7.93172 7.93659 7.96345 7.99481 8.02269 8.03928 8.04151 8.05599 8.06416 8.07122 8.07252 8.08020 8.10200 8.10931 8.12576 8.13020 8.13743 8.14733 8.16678 8.20434 8.25046 8.26986 8.30860 8.32874 8.39611 8.41372 8.44534 8.45635 8.49892 8.57915 8.59920 8.62068 8.65299 8.69832 8.74377 8.75856 8.79847 9.05056 9.30904 14.41135 14.45215 14.46165 14.47457 14.48683 14.49770 14.60574 14.69266 14.70900 14.81806 14.84514 14.99032 15.05756 15.09229 15.24343 24.19126 24.20035 24.32655 24.34195 24.43771 24.43810 24.44001 24.52202 24.52783 24.53062 24.57277 24.65810 24.68991 24.76677 25.09377 25.17359 25.59684 25.73979 25.75854 50.26096 50.45249 50.52190 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 -0.451733 -0.687061 -0.793293 0.434489 -0.042620 -0.089416 -0.419079 -0.452425 -0.680499 0.189317 0.510728 0.504163 -0.606642 -0.516784 -0.179933 0.335114 0.270130 -0.109868 -0.438394 -0.132074 -0.091135 -0.542871 0.150368 0.114762 0.159904 0.147535 0.141419 0.170482 0.140000 0.137814 0.124862 0.155289 0.156888 0.128251 0.155074 0.153926 0.162269 0.214347 0.201948 0.161899 0.164168 0.173729 0.141582 0.114383 0.172546 0.159014 0.158256 0.129172 -0.00000 1.4521 -1.9461 -3.1146 3.9493 -128.7618 -131.9097 -139.6601 9.8027 4.2211 -0.7046 4.6821 1.5342 -6.2162 9.8027 4.2211 -0.7046 -15.7945 -8.0333 0.2022 21.8645 -22.3075 -48.9953 -1.7176 -3.6847 -9.5015 14.3096 -10736.6819 -2356.7614 -1010.3812 -37.9940 157.6595 59.2587 -11.9156 -8.1261 7.1210 -2251.3329 -2062.4427 -574.9705 -50.3544 41.4959 34.9093 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA APULGAR 2025-01-27T00:00:00.000 0 Single Point Allethrin_RR CONF61 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6984801 RMSD=5.627e-09 Dipole=0.5139801,1.155376,0.9028301 Quadrupole=4.4076752,-0.7327556,-3.6749197,-7.6858137,-0.5621094,-2.1227696 PG=C01 [X(C19H26O3)] 0 -0.1560862476 0.6463195892 -0.1589937699 0 1.0672163791 0.3261196621 -2.0308761054 0 -3.6254568526 -2.3992272656 -0.6718954561 0 3.3259603861 1.7527618216 -0.3490971439 0 3.5335373241 0.2681522386 -0.3428935152 0 2.1610747619 0.8313756413 0.048627413 0 3.9043376719 2.58346862 0.7826473187 0 3.2946549852 2.4806650158 -1.6798692661 0 4.3774788837 -0.4360439751 0.6643499675 0 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