Gaussian 16 GINC-CIBELES24 APULGAR Optimization Bioallethrin_S CONF208 gas EM64L-G16RevC.01 9-Oct-2024 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:-.5495,.2321,-.2826;.6195,-.8119,-1.8748;-4.6484,-1.9183,-.4714;2.7167,-1.1282,.4357;3.122,-.012,-.4759;1.7266,-.0243,.0963;2.5529,-2.5166,-.1319;3.2398,-1.1214,1.8514;4.0784,1.0463,-.0616;.5809,-.2597,-.8068;5.4027,.9616,-.1906;-1.7398,.0776,-1.0551;6.3033,2.0851,.2221;6.0949,-.2405,-.7564;-2.3485,-1.3186,-.9813;-2.782,.9908,-.4653;-3.9243,.3453,-.1994;-3.781,-1.0863,-.5336;-2.491,2.4334,-.2667;-5.1852,.9027,.365;-5.1541,1.14,1.8488;-4.1224,.952,2.6597;3.1588,-.2861,-1.5271;1.5242,.6706,.9047;3.5058,-3.0471,-.0729;1.8245,-3.0922,.4433;2.2355,-2.5167,-1.1714;4.2352,-1.5679,1.8891;3.3216,-.1167,2.2633;2.5887,-1.703,2.5058;3.6578,1.9543,.3607;-1.5334,.3643,-2.0917;5.747,2.9288,.6282;7.0187,1.757,.9802;6.8915,2.4477,-.6242;6.8364,-.6251,-.052;5.41,-1.0522,-.9938;6.6393,.0172,-1.6681;-1.8399,-1.9352,-.2366;-2.3084,-1.8602,-1.9256;-1.7202,2.5685,.4938;-3.3709,2.988,.0519;-2.1091,2.8836,-1.1855;-5.4427,1.8427,-.1346;-6.0068,.2169,.139;-6.089,1.4995,2.2676;-4.2059,1.1502,3.7193;-3.1649,.5899,2.3081; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500839/Gau-298825.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500839/" 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 Bioallethrin_S CONF208 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3396 1.4274 1.2029 1.2035 1.497 1.5212 1.5089 1.5092 1.5082 1.4854 1.0869 1.4777 1.085 1.0922 1.0922 1.0869 1.0916 1.089 1.0911 1.3333 1.0861 1.4979 1.498 1.5249 1.506 1.0951 1.0891 1.0928 1.0926 1.0927 1.0882 1.0927 1.5187 1.0925 1.0893 1.3387 1.4849 1.4771 1.4896 1.0912 1.0878 1.0921 1.503 1.0952 1.0938 1.3257 1.0856 1.0812 1.0824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.8838 119.1015 118.2941 120.8738 115.5721 113.2421 122.3925 114.2125 119.7125 113.3365 115.3142 121.6924 114.8263 119.1293 116.7472 114.377 109.3853 111.0529 113.0521 107.3035 107.8415 107.9946 110.2816 112.644 110.6904 107.2065 107.7828 108.0471 124.5549 117.0546 118.3836 122.8891 110.8918 126.219 121.5222 123.1314 115.3456 113.941 107.4287 109.0769 105.0681 111.1421 110.0217 112.1295 111.0751 111.0516 107.9574 107.8606 106.5276 110.6458 112.961 110.8623 107.768 106.4249 107.9008 104.523 111.3416 113.4932 108.9339 111.4926 107.0398 112.0815 120.3858 127.5201 109.8512 128.1038 122.0397 126.1025 126.0483 107.8471 110.6057 112.0851 110.8917 107.7 106.7512 108.6038 114.5582 110.3273 108.8395 108.646 108.5679 105.4999 126.6959 114.5395 118.7644 120.888 122.4901 116.6202 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.1218 179.7884 78.4101 -165.6448 -46.4178 -140.572 6.6221 3.7738 150.9678 -0.6386 144.4563 -143.3682 1.7267 89.8167 -151.9344 -30.3634 160.2519 -81.4992 40.0717 -56.2253 62.0235 -176.4055 -84.0804 35.6468 156.7358 -152.1914 -32.4642 88.6248 62.2577 -178.0151 -56.9261 135.582 -8.5105 -5.8966 -149.9891 88.0735 -92.8995 160.4516 -20.5214 -58.7908 120.2361 132.881 -47.2126 -157.2585 22.648 -12.3571 167.5493 178.5763 -1.101 -0.4387 179.884 0.4924 121.383 -120.2576 -179.8066 -58.916 59.4434 -124.2741 -3.3568 117.8887 56.0303 176.9476 -61.8069 125.0951 7.6383 -113.2176 7.7779 -109.6789 129.4651 -111.1866 131.3565 10.5006 -127.9436 53.2544 -6.2765 174.9216 113.4366 -65.3653 172.4835 -7.0096 -68.4183 112.0886 49.4879 -130.0053 1.8484 -178.9823 -179.4546 -0.2854 -66.7462 173.049 51.4894 114.6536 -5.5512 -127.1108 -176.0716 3.4218 4.6995 -175.807 -77.566 45.4002 160.7101 101.5122 -135.5216 -20.2117 2.7456 -177.1034 -121.1224 59.0287 124.6178 -55.2311 -179.7446 -0.2322 0.0986 179.611 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1785.3017545765 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= 1.35D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 4.95D-07 NBFU= 639 Berny optimization. local minimum Step number 21 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00082 0.00145 0.00169 0.00233 0.00665 0.00729 0.00789 0.00813 0.00918 0.00951 0.01016 0.01281 0.01300 0.01442 0.01664 0.01713 0.01811 0.02077 0.02182 0.02493 0.02537 0.02664 0.02860 0.03073 0.03078 0.03579 0.04040 0.04547 0.04673 0.04711 0.04930 0.05359 0.05563 0.05632 0.05648 0.05853 0.05926 0.06034 0.06511 0.07088 0.07144 0.07160 0.07327 0.07407 0.07518 0.07559 0.08310 0.09710 0.09779 0.10427 0.10501 0.12364 0.13585 0.13903 0.14805 0.15758 0.15953 0.15984 0.15994 0.15995 0.15998 0.16000 0.16000 0.16000 0.16001 0.16004 0.16013 0.16018 0.16029 0.16039 0.16088 0.16116 0.16236 0.16561 0.18904 0.19236 0.21545 0.21884 0.21957 0.23141 0.23496 0.24529 0.24680 0.24875 0.25008 0.25021 0.25240 0.25474 0.27175 0.27799 0.29200 0.29742 0.29984 0.31107 0.31376 0.31467 0.31983 0.32596 0.32758 0.32889 0.33643 0.34013 0.34108 0.34230 0.34279 0.34397 0.34415 0.34493 0.34503 0.34511 0.34521 0.34549 0.34556 0.34591 0.34632 0.34672 0.34768 0.34876 0.34888 0.34948 0.34980 0.35051 0.35175 0.35201 0.35271 0.35335 0.35420 0.35602 0.35718 0.35841 0.39109 0.43092 0.55131 0.57227 0.60302 0.62275 0.98504 1.03062 -1.18615283e-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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0.00222 3.13586 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000841 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.816700e-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 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3601 1.4516 1.2106 1.2126 1.5083 1.5402 1.5164 1.5171 1.5198 1.4932 1.088 1.4783 1.0836 1.095 1.0949 1.0893 1.0945 1.091 1.0941 1.3383 1.0881 1.5065 1.5067 1.5315 1.5123 1.0936 1.0919 1.0964 1.0963 1.0962 1.09 1.0962 1.5272 1.0924 1.0903 1.3459 1.4903 1.4833 1.4973 1.0942 1.09 1.096 1.5127 1.0974 1.0961 1.3302 1.0882 1.0839 1.0848 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.2775 118.7152 119.1285 119.9956 115.3604 113.6648 123.5724 113.512 119.6076 112.2551 115.5001 121.0984 114.9783 119.3814 117.3085 114.2185 109.4574 110.7175 112.2246 107.5769 108.45 108.2768 110.099 112.1674 110.3408 107.616 107.9084 108.5741 125.0601 116.3768 118.549 122.8242 110.7008 126.4731 121.6795 123.1815 115.1387 113.229 107.2283 107.6932 105.4094 111.9439 111.2738 112.0633 110.7184 110.7891 108.2806 108.2071 106.5788 110.5054 112.6651 110.4128 108.3111 106.5297 108.1903 104.4026 110.8114 113.7271 109.2222 111.0192 107.6121 111.9231 120.0192 128.0555 109.9479 128.7041 121.3466 125.9201 126.114 107.9619 109.7518 112.1109 110.4443 108.56 106.7046 109.1035 115.225 110.2189 107.9442 108.5287 108.3931 106.134 126.7254 114.2454 119.0291 121.0139 122.0387 116.9459 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 0.5151 -179.0104 79.44 -164.7219 -44.8772 -141.9419 6.5143 4.0753 152.5315 0.0315 144.0784 -141.8276 2.2194 88.1417 -153.4315 -32.318 157.8958 -83.6773 37.4362 -59.6444 58.7824 179.8959 -87.8239 31.9826 153.1721 -155.9135 -36.1071 85.0825 59.8179 179.6244 -59.186 134.8958 -10.2424 -5.2396 -150.3777 74.249 -107.1427 147.4462 -33.9456 -73.6446 104.9636 130.0113 -49.4929 -160.4445 20.0513 -14.2868 166.209 178.7742 -0.9891 0.1936 -179.5696 0.4057 121.4139 -120.558 -179.8132 -58.805 59.2231 -121.8424 -0.5318 120.5577 58.3802 179.6908 -59.2197 122.769 5.3012 -116.074 5.857 -111.6109 127.014 -115.2606 127.2716 5.8965 -125.7082 54.7829 -4.7909 175.7002 116.7626 -62.7463 174.094 -5.2134 -67.3498 113.3428 51.1563 -128.1511 1.4851 -178.9578 -179.0549 0.5022 -59.7858 179.4888 57.5878 120.7928 0.0674 -121.8336 -176.8245 2.4811 3.5802 -177.1142 -78.2116 45.0081 160.5103 101.3009 -135.4794 -19.9771 4.105 -175.7486 -120.0071 60.1394 125.1394 -54.7142 -179.7202 -0.1759 0.1271 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0497020996 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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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:-.6478,.085,-.3994;.5967,-1.4604,-1.4779;-4.6595,-2.1062,.3869;2.6236,-.8193,.859;3.068,-.1513,-.4181;1.6419,.0605,.0626;2.4523,-2.326,.8717;3.0775,-.2469,2.1886;4.0118,1.0051,-.4599;.5239,-.538,-.6973;5.3314,.9284,-.2503;-1.8334,-.4238,-1.0648;6.2183,2.1429,-.3379;6.0401,-.3591,.0819;-2.3885,-1.6971,-.4199;-2.9196,.6157,-.9014;-4.0356,.0953,-.3581;-3.8288,-1.3423,-.0567;-2.6785,2.0206,-1.3363;-5.3339,.7761,-.0533;-5.3399,1.6207,1.2016;-4.3035,1.8706,1.9972;3.1202,-.8294,-1.2673;1.408,1.0146,.5201;3.4058,-2.7993,1.1282;1.72,-2.6262,1.6283;2.1245,-2.7115,-.093;4.0419,-.6785,2.4744;3.1991,.8366,2.1503;2.3547,-.4889,2.9735;3.5793,1.9736,-.7022;-1.5841,-.5748,-2.1188;5.6539,3.0465,-.5773;6.7453,2.3075,.6094;6.9893,2.0072,-1.1053;6.5659,-.2719,1.0398;5.3608,-1.2095,.1404;6.8027,-.5816,-.6734;-1.8379,-1.9425,.4912;-2.3533,-2.5703,-1.0719;-1.8296,2.4375,-.7861;-3.5473,2.657,-1.1679;-2.4114,2.052,-2.3988;-5.6397,1.4055,-.8988;-6.1051,.0036,.046;-6.3097,2.0489,1.4475;-4.414,2.4888,2.8807;-3.3167,1.4648,1.8014; 0.5971307 0.1103139 0.1046540 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= 650 650 650 650 650 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= 1.60D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.18D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 1 1.16235680e+00 1.44378260e+00 -3.99719343e-02 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 -0.002759493 0.006737654 0.011195303 0.001114143 -0.006955598 -0.012781449 -0.010968325 -0.011245912 0.000681847 0.002121081 -0.006403129 0.002787270 0.005128994 0.003105824 -0.005754793 -0.006996940 0.005226458 0.001878347 -0.000288550 -0.003590078 -0.001955370 0.000963064 0.000240735 0.004215081 -0.002322884 0.002476139 -0.000135094 0.010499939 0.000792551 0.004961055 0.001230501 0.000609869 0.000026130 -0.007933002 0.000531420 -0.006253488 0.001469531 0.002805880 0.001272430 0.000623030 -0.003667062 -0.001142703 0.002896196 -0.005060645 -0.002232360 0.002290640 0.004251968 -0.000714483 -0.003036254 -0.000938903 -0.000188251 0.005703306 0.006991405 0.000085112 -0.000370368 0.003111290 0.000511293 -0.002701273 0.000318238 -0.001937828 -0.002992008 0.001131535 0.001207935 0.002964486 -0.000443043 0.003416565 -0.001132215 -0.000560609 0.000048467 -0.000902701 -0.000262674 -0.000964400 0.001812368 -0.000738211 0.000391383 -0.001408762 -0.000730601 0.001260578 -0.001302031 0.001490850 -0.001554363 0.001972665 -0.001015791 -0.000282463 0.000071173 0.001603476 0.000126923 -0.001551589 -0.001400452 0.000996448 -0.000887474 0.000817717 0.000605975 0.002380556 -0.000130409 0.000524266 -0.001288685 0.001528268 0.000726674 0.001676963 -0.001119061 0.001501969 0.001505911 0.000506614 -0.002160176 0.001663397 -0.000483151 0.001642687 -0.001149485 -0.000952718 -0.000218492 0.001369826 0.000999538 -0.001950459 0.000672539 0.000678026 0.000646791 -0.000659417 -0.000550627 -0.000570821 0.002050430 -0.000811645 0.001061637 -0.001603665 0.000541695 0.000606425 0.001276087 0.000397036 -0.002072733 -0.000074640 0.001642111 -0.000643330 -0.000412753 -0.001950033 -0.000409140 -0.001725788 0.000587249 0.000520890 -0.000204491 0.000321348 0.001959089 0.001215967 -0.000434541 -0.000936375 0.012781449 0.003193514 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.625718298292 -965.625719524194 -0.000001225902 -965.625719528854 -0.000000004660 -965.625719538081 -0.000000009227 -965.625719538580 -0.000000000499 -965.625719538862 -0.000000000283 -965.625719539008 -0.000000000146 -965.625719539026 -0.000000000017 -965.625719539 8 9.613750190935e+02 -5.803398762813e+03 2.098347372381e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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) PT90480.900S Wed Oct 9 16:21:18 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 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 0.161994 -0.221259 -0.287553 0.455840 0.187670 -0.060949 -0.538808 -0.537782 -0.446614 -0.426208 0.429268 -0.566076 -0.583934 -0.775396 0.045624 -0.013321 1.161815 -0.287757 -0.508692 -0.881518 0.074767 -0.419235 0.176600 0.151775 0.143858 0.144712 0.170907 0.137171 0.141183 0.150326 0.106239 0.199356 0.135774 0.142234 0.144260 0.144520 0.144922 0.153429 0.201108 0.203135 0.183017 0.157033 0.159643 0.162174 0.185763 0.132019 0.130719 0.136246 -0.00000 -19.17563 -19.11685 -19.11174 -10.30868 -10.25922 -10.25038 -10.21101 -10.20690 -10.19493 -10.19116 -10.19111 -10.18714 -10.18658 -10.18474 -10.18441 -10.18318 -10.17103 -10.17101 -10.17024 -10.16963 -10.16625 -10.16470 -1.11528 -1.04519 -1.02956 -0.89332 -0.87607 -0.81777 -0.80838 -0.76836 -0.75330 -0.74147 -0.71630 -0.70195 -0.69992 -0.68828 -0.68085 -0.63573 -0.58258 -0.57185 -0.56918 -0.56057 -0.53936 -0.51638 -0.50620 -0.49305 -0.48399 -0.48107 -0.47264 -0.46935 -0.46275 -0.45932 -0.44877 -0.44545 -0.43648 -0.43561 -0.42683 -0.42422 -0.41249 -0.41142 -0.40886 -0.40101 -0.39676 -0.39499 -0.39108 -0.38922 -0.38519 -0.38014 -0.37523 -0.36526 -0.36352 -0.36094 -0.34858 -0.34470 -0.31924 -0.30148 -0.29949 -0.28955 -0.27301 -0.26751 -0.25432 -0.24478 -0.05919 -0.01454 -0.00914 -0.00505 -0.00063 0.00185 0.00935 0.01073 0.01455 0.02152 0.02573 0.02735 0.03202 0.03579 0.03734 0.04018 0.04552 0.04681 0.04979 0.05484 0.05861 0.05963 0.06011 0.06770 0.07139 0.07477 0.07601 0.07775 0.08197 0.08540 0.08637 0.08810 0.08997 0.09301 0.10131 0.10326 0.10640 0.11190 0.11299 0.11555 0.12234 0.12302 0.12704 0.12872 0.13033 0.13253 0.13449 0.13903 0.13997 0.14302 0.14752 0.15065 0.15413 0.15597 0.15926 0.16150 0.16409 0.16866 0.17121 0.17296 0.17846 0.17880 0.18349 0.18510 0.18706 0.18813 0.19087 0.19209 0.19350 0.19850 0.19914 0.20020 0.20264 0.20547 0.20741 0.21065 0.21316 0.21780 0.21957 0.22007 0.22489 0.22745 0.23036 0.23298 0.23580 0.23712 0.24090 0.24437 0.24680 0.24962 0.25480 0.25618 0.25985 0.26308 0.26736 0.26913 0.27042 0.27294 0.27506 0.27820 0.28134 0.28587 0.28934 0.29221 0.30008 0.30101 0.30517 0.30858 0.31427 0.31737 0.32061 0.32093 0.32560 0.32996 0.33202 0.33579 0.34043 0.34766 0.34862 0.35330 0.35823 0.36400 0.36947 0.36990 0.37379 0.37612 0.38246 0.39075 0.39260 0.40338 0.41052 0.41267 0.41515 0.42388 0.42956 0.43081 0.43464 0.43989 0.44541 0.45422 0.46445 0.46985 0.47564 0.48627 0.48949 0.49467 0.50859 0.51616 0.51713 0.52327 0.52666 0.52920 0.53052 0.53626 0.54518 0.54670 0.55264 0.55932 0.56658 0.57206 0.57428 0.58160 0.58756 0.59123 0.60370 0.60940 0.61187 0.61349 0.61775 0.62021 0.62711 0.63674 0.63744 0.64123 0.64561 0.65009 0.65294 0.65579 0.66019 0.66323 0.66646 0.66916 0.67319 0.67661 0.67878 0.68197 0.68582 0.68995 0.69344 0.69745 0.70227 0.70748 0.71061 0.71431 0.71508 0.72002 0.72471 0.73152 0.73639 0.74200 0.74261 0.74395 0.75610 0.75839 0.76692 0.77226 0.77659 0.77867 0.78243 0.79981 0.80392 0.80459 0.81117 0.82535 0.83300 0.83974 0.84609 0.84928 0.86077 0.86613 0.87791 0.88296 0.89924 0.90664 0.92308 0.92701 0.93462 0.94234 0.94884 0.97244 0.97304 0.98056 1.00302 1.00830 1.01368 1.02393 1.03941 1.05419 1.06876 1.08531 1.08684 1.09293 1.10233 1.12060 1.12897 1.13533 1.15017 1.15497 1.16033 1.16597 1.17177 1.19327 1.20909 1.21625 1.23294 1.24638 1.25982 1.27685 1.28485 1.29063 1.30101 1.31916 1.33008 1.33586 1.34370 1.35207 1.35879 1.36670 1.37850 1.39535 1.39803 1.40774 1.41577 1.41745 1.42588 1.43577 1.44337 1.45146 1.45355 1.45454 1.46485 1.46920 1.47177 1.47955 1.48348 1.48861 1.49226 1.50034 1.51641 1.52317 1.52708 1.53784 1.54367 1.54824 1.55656 1.56040 1.57221 1.57479 1.58162 1.58509 1.59496 1.60475 1.61123 1.61319 1.62159 1.63176 1.64035 1.64561 1.65174 1.65857 1.66946 1.67297 1.67421 1.68029 1.68112 1.68527 1.69000 1.69642 1.70661 1.71338 1.71665 1.72311 1.73017 1.73643 1.74145 1.74732 1.75270 1.76231 1.77329 1.77897 1.78982 1.79413 1.81002 1.81139 1.81761 1.82252 1.83362 1.83983 1.84426 1.85736 1.86286 1.86861 1.88284 1.88571 1.89947 1.90453 1.91411 1.92448 1.93435 1.94148 1.94865 1.96651 1.97540 1.98157 2.00529 2.01557 2.02142 2.02857 2.04324 2.05546 2.06379 2.07269 2.07831 2.08173 2.09711 2.10712 2.11607 2.12112 2.13257 2.14254 2.15352 2.16001 2.16634 2.17023 2.17796 2.18123 2.20424 2.21203 2.22835 2.23934 2.24589 2.25924 2.27505 2.29096 2.30276 2.31968 2.33717 2.35139 2.36469 2.37615 2.38448 2.39471 2.40973 2.42081 2.43653 2.44686 2.45588 2.46189 2.47179 2.47435 2.48455 2.48762 2.49263 2.50354 2.51283 2.51933 2.52472 2.52972 2.53816 2.54420 2.54648 2.55118 2.56264 2.56703 2.57874 2.58079 2.58715 2.60127 2.60308 2.62415 2.62890 2.63778 2.64178 2.64655 2.66035 2.66815 2.67100 2.67599 2.68672 2.69557 2.71827 2.72360 2.72661 2.74013 2.74939 2.75378 2.75848 2.77235 2.77867 2.78445 2.80189 2.81067 2.81782 2.82970 2.83836 2.85616 2.86517 2.86790 2.88721 2.89399 2.89764 2.90461 2.91414 2.92263 2.92900 2.94646 2.94965 2.96021 2.96343 2.97893 3.00027 3.02280 3.02671 3.05667 3.06325 3.07724 3.08501 3.10433 3.11624 3.13222 3.14922 3.15421 3.16187 3.17584 3.19050 3.19835 3.22496 3.22879 3.25439 3.26218 3.27828 3.30019 3.33525 3.37115 3.37491 3.38544 3.47700 3.48892 3.52546 3.56343 3.59201 3.63093 3.65644 3.67654 3.69437 3.69938 3.75373 3.75748 3.78388 3.78779 3.79487 3.80967 3.81384 3.82511 3.83181 3.84060 3.84444 3.85598 3.85714 3.87745 3.88896 3.98210 4.04006 4.07207 4.13476 4.18731 4.20371 4.25822 4.27090 4.29284 4.30740 4.34254 4.44265 4.52822 4.56464 4.59277 5.08764 5.09667 5.11878 5.23424 5.30193 5.40692 5.66873 5.75208 5.89469 23.64571 23.69013 23.76811 23.80447 23.82445 23.87363 23.87926 23.88517 23.90483 23.93040 23.94950 23.97199 23.97466 23.97788 23.98885 23.99994 24.20859 24.26638 24.27315 49.93208 50.02878 50.04103 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 0.138980 -0.215574 -0.285279 0.553544 0.044800 -0.147713 -0.509626 -0.573122 -0.495290 -0.423610 0.541835 -0.524766 -0.555467 -0.756980 0.055288 0.031742 1.137447 -0.339331 -0.511134 -0.883883 0.073026 -0.427292 0.180870 0.156211 0.143282 0.145030 0.168315 0.139153 0.144370 0.151805 0.110775 0.197615 0.137747 0.143666 0.144901 0.149014 0.149804 0.151830 0.202352 0.202056 0.179497 0.160168 0.163111 0.163371 0.185642 0.133224 0.131789 0.136807 -0.00000 1.16925333e+00 1.42512001e+00 -9.09258834e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.9719 3.6223 -0.2311 4.6911 -132.9036 -139.9410 -135.4449 -13.9025 10.1911 -1.6578 3.1929 -3.8445 0.6516 -13.9025 10.1911 -1.6578 102.9895 6.6306 -4.3929 25.7204 81.4196 -27.0392 -10.2074 4.8710 -3.1669 -14.0880 -11692.0875 -1757.2964 -1019.5526 -409.0764 113.5349 -28.9794 6.1386 20.0714 5.9169 -2420.0063 -2182.2356 -446.2120 61.7717 23.3414 -15.2217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6257195 4.417E-9 2.596E-6 2.3690572,-1.1523018,-1.2167554,-12.6370987,2.5562134,-1.5303806 C01 [X(C19H26O3)] 1.2029311 1.3279766 0.4425186 0.000000760 0.000007221 0.000011238 0.000002740 -0.000001548 -0.000002356 -0.000000617 -0.000001504 0.000002105 -0.000001414 -0.000004908 -0.000006008 -0.000003712 -0.000000102 0.000001834 0.000000142 0.000005141 0.000003419 0.000000473 0.000001543 0.000004412 0.000001637 0.000000046 -0.000000171 0.000001037 0.000000835 -0.000001890 0.000003405 -0.000005634 -0.000005117 0.000001186 -0.000002629 -0.000000095 -0.000011208 -0.000004780 -0.000009450 -0.000001866 -0.000000780 -0.000000652 -0.000002659 0.000002073 0.000002977 0.000005411 0.000005770 0.000003804 0.000002292 0.000003253 0.000001846 -0.000002610 0.000002718 0.000002391 -0.000003892 -0.000002097 -0.000005351 -0.000000632 -0.000003054 -0.000000785 0.000003662 -0.000000521 0.000002072 -0.000000692 0.000000047 -0.000002322 0.000000338 0.000000247 -0.000000498 0.000001976 0.000001369 -0.000000675 0.000000729 -0.000000983 0.000000184 0.000000762 -0.000001083 -0.000000333 -0.000001367 -0.000000522 -0.000000410 -0.000000611 0.000000091 -0.000002179 0.000001497 -0.000000412 -0.000000266 -0.000000284 0.000000758 0.000001190 -0.000000879 -0.000001464 0.000000622 0.000000017 0.000000569 0.000000029 0.000001845 0.000000411 0.000000707 -0.000000059 0.000001211 0.000000798 0.000001150 -0.000000477 0.000001383 0.000001617 0.000000553 -0.000000862 0.000001175 -0.000001044 0.000000292 -0.000001017 -0.000000764 -0.000001109 0.000001345 0.000000205 -0.000001736 0.000000630 -0.000002416 -0.000001623 -0.000000712 -0.000000545 -0.000001033 0.000000649 0.000000934 0.000001468 -0.000000897 0.000001222 0.000000538 0.000001033 0.000000651 -0.000000942 -0.000001500 0.000001068 -0.000000817 -0.000001671 -0.000000254 -0.000000408 -0.000000538 0.000000016 0.000001447 0.000000205 -0.000000019 0.000001424 0.000001125 -0.000000415 0.000000910 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:-.5604,.2856,-.3337;.6016,-.7004,-2.0004;-4.5977,-1.9976,-.3252;2.7297,-1.0831,.3028;3.1446,.0418,-.6123;1.7433,.0538,-.0239;2.5187,-2.4633,-.2887;3.2476,-1.1043,1.7286;4.1169,1.1064,-.2238;.5824,-.1738,-.9105;5.4407,.9386,-.1224;-1.783,.1023,-1.0946;6.3561,2.0755,.2504;6.1263,-.3796,-.3726;-2.3478,-1.3179,-.9972;-2.8341,.9962,-.4757;-3.9429,.3106,-.1408;-3.7638,-1.1273,-.4576;-2.5716,2.4542,-.314;-5.2103,.8214,.4713;-5.1473,1.0835,1.9598;-4.076,.9789,2.7413;3.1472,-.2334,-1.6649;1.5521,.742,.791;3.4679,-3.0091,-.2889;1.807,-3.0379,.313;2.1453,-2.4207,-1.3112;4.2099,-1.624,1.7716;3.3967,-.0998,2.1274;2.548,-1.6374,2.3794;3.7018,2.094,-.0332;-1.5768,.39,-2.1293;5.8077,3.0038,.4232;6.9219,1.8361,1.1586;7.0944,2.2558,-.5397;6.6893,-.6939,.514;5.4271,-1.1739,-.6336;6.8544,-.2834,-1.1864;-1.7708,-1.9174,-.2894;-2.3602,-1.8513,-1.9481;-1.6921,2.6036,.3195;-3.4162,2.9757,.1364;-2.3431,2.9119,-1.2833;-5.5301,1.7427,-.0318;-5.9978,.0826,.2833;-6.0955,1.3842,2.4011;-4.1372,1.186,3.8035;-3.1083,.6781,2.3541; Gaussian 16 GINC-CIBELES24 APULGAR Optimization Bioallethrin_S CONF208 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:-.5604,.2857,-.3337;.6016,-.7004,-2.0004;-4.5977,-1.9976,-.3252;2.7297,-1.0831,.3028;3.1446,.0418,-.6123;1.7433,.0538,-.0239;2.5187,-2.4633,-.2887;3.2476,-1.1043,1.7286;4.1169,1.1064,-.2238;.5824,-.1738,-.9105;5.4407,.9386,-.1224;-1.783,.1023,-1.0946;6.3561,2.0755,.2504;6.1263,-.3796,-.3726;-2.3478,-1.3179,-.9972;-2.8341,.9962,-.4757;-3.9429,.3106,-.1408;-3.7638,-1.1273,-.4576;-2.5716,2.4542,-.314;-5.2103,.8214,.4713;-5.1473,1.0835,1.9598;-4.076,.9789,2.7413;3.1472,-.2334,-1.6649;1.5521,.742,.791;3.4679,-3.0091,-.2889;1.807,-3.0379,.313;2.1453,-2.4207,-1.3112;4.2099,-1.624,1.7716;3.3967,-.0998,2.1274;2.548,-1.6374,2.3794;3.7018,2.094,-.0332;-1.5768,.39,-2.1293;5.8077,3.0038,.4232;6.9219,1.8361,1.1586;7.0944,2.2558,-.5397;6.6893,-.6939,.514;5.4271,-1.1739,-.6336;6.8544,-.2834,-1.1864;-1.7708,-1.9174,-.2894;-2.3602,-1.8513,-1.9481;-1.6921,2.6036,.3195;-3.4162,2.9757,.1364;-2.3431,2.9119,-1.2833;-5.5301,1.7427,-.0318;-5.9978,.0826,.2833;-6.0955,1.3842,2.4011;-4.1372,1.186,3.8035;-3.1083,.6781,2.3541; Optimization Bioallethrin_S CONF208 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 1 1 2 3 4 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 17 19 19 19 20 20 20 21 21 22 22 10 12 10 18 5 6 7 8 6 9 23 10 24 25 26 27 28 29 30 11 31 13 14 15 16 32 33 34 35 36 37 38 18 39 40 17 19 18 20 41 42 43 21 44 45 22 46 47 48 1.3601 1.4516 1.2106 1.2126 1.5083 1.5402 1.5164 1.5171 1.5198 1.4932 1.088 1.4783 1.0836 1.095 1.0949 1.0893 1.0945 1.091 1.0941 1.3383 1.0881 1.5065 1.5067 1.5315 1.5123 1.0936 1.0919 1.0964 1.0963 1.0962 1.09 1.0962 1.5272 1.0924 1.0903 1.3459 1.4903 1.4833 1.4973 1.0942 1.09 1.096 1.5127 1.0974 1.0961 1.3302 1.0882 1.0839 1.0848 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.2775 118.7152 119.1285 119.9956 115.3604 113.6648 123.5724 113.512 119.6076 112.2551 115.5001 121.0984 114.9783 119.3814 117.3085 114.2185 109.4574 110.7175 112.2246 107.5769 108.45 108.2768 110.099 112.1674 110.3408 107.616 107.9084 108.5741 125.0601 116.3768 118.549 122.8242 110.7008 126.4731 121.6795 123.1815 115.1387 113.229 107.2283 107.6932 105.4094 111.9439 111.2738 112.0633 110.7184 110.7891 108.2806 108.2071 106.5788 110.5054 112.6651 110.4128 108.3111 106.5297 108.1903 104.4026 110.8114 113.7271 109.2222 111.0192 107.6121 111.9231 120.0192 128.0555 109.9479 128.7041 121.3466 125.9201 126.114 107.9619 109.7518 112.1109 110.4443 108.56 106.7046 109.1035 115.225 110.2189 107.9442 108.5287 108.3931 106.134 126.7254 114.2454 119.0291 121.0139 122.0387 116.9459 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 0.5151 -179.0104 79.44 -164.7219 -44.8772 -141.9419 6.5143 4.0753 152.5315 0.0315 144.0784 -141.8276 2.2194 88.1417 -153.4315 -32.318 157.8958 -83.6773 37.4362 -59.6444 58.7824 179.8959 -87.8239 31.9826 153.1721 -155.9135 -36.1071 85.0825 59.8179 179.6244 -59.186 134.8958 -10.2424 -5.2396 -150.3777 74.249 -107.1427 147.4462 -33.9456 -73.6446 104.9636 130.0113 -49.4929 -160.4445 20.0513 -14.2868 166.209 178.7742 -0.9891 0.1936 -179.5696 0.4057 121.4139 -120.558 -179.8132 -58.805 59.2231 -121.8424 -0.5318 120.5577 58.3802 179.6908 -59.2197 122.769 5.3012 -116.074 5.857 -111.6109 127.014 -115.2606 127.2716 5.8965 -125.7082 54.7829 -4.7909 175.7002 116.7626 -62.7463 174.094 -5.2134 -67.3498 113.3428 51.1563 -128.1511 1.4851 -178.9578 -179.0549 0.5022 -59.7858 179.4888 57.5878 120.7928 0.0674 -121.8336 -176.8245 2.4811 3.5802 -177.1142 -78.2116 45.0081 160.5103 101.3009 -135.4794 -19.9771 4.105 -175.7486 -120.0071 60.1394 125.1394 -54.7142 -179.7202 -0.1759 0.1271 179.6714 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00102 0.00110 0.00119 0.00169 0.00173 0.00218 0.00255 0.00275 0.00314 0.00438 0.00490 0.00813 0.01289 0.01400 0.01536 0.01831 0.01904 0.01914 0.01983 0.02056 0.02224 0.02348 0.02766 0.02925 0.03188 0.03246 0.03556 0.03724 0.03965 0.04072 0.04440 0.04532 0.04548 0.04584 0.04592 0.04718 0.04959 0.05175 0.05427 0.05607 0.05614 0.05718 0.05808 0.05845 0.05972 0.06110 0.06503 0.06621 0.06893 0.08600 0.08920 0.09141 0.10428 0.11302 0.11962 0.12005 0.12060 0.12170 0.12215 0.12325 0.12401 0.12554 0.13379 0.13574 0.13870 0.14034 0.14116 0.14233 0.14462 0.14492 0.14517 0.14544 0.15112 0.15660 0.16046 0.16984 0.17402 0.18084 0.18284 0.18373 0.18986 0.19751 0.20575 0.20722 0.21306 0.21808 0.22471 0.22779 0.23087 0.23377 0.23822 0.25806 0.25973 0.27305 0.28596 0.30028 0.30076 0.31651 0.31701 0.31717 0.31939 0.32001 0.32042 0.32324 0.32438 0.32462 0.32656 0.32709 0.32724 0.32890 0.32955 0.33333 0.33392 0.33558 0.33595 0.33863 0.33903 0.34099 0.34116 0.34310 0.34373 0.34452 0.34625 0.34657 0.34706 0.34762 0.34901 0.35052 0.35390 0.35722 0.36405 0.38234 0.44587 0.54350 0.61369 0.62511 0.82494 0.83899 Angle between quadratic step and forces= 79.24 degrees. 1 2 0.00040296 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 2.57014 2.74320 2.28766 2.29147 2.85022 2.91052 2.86558 2.86688 2.87208 2.82172 2.05600 2.79366 2.04779 2.06920 2.06908 2.05854 2.06839 2.06168 2.06763 2.52896 2.05621 2.84685 2.84727 2.89410 2.85776 2.06652 2.06347 2.07196 2.07174 2.07151 2.05973 2.07156 2.88600 2.06434 2.06038 2.54347 2.81622 2.80295 2.82948 2.06765 2.05977 2.07113 2.85863 2.07384 2.07126 2.51374 2.05647 2.04828 2.04999 2.02943 2.07197 2.07918 2.09432 2.01342 1.98383 2.15675 1.98116 2.08755 1.95922 2.01586 2.11357 2.00675 2.08360 2.04742 1.99349 1.91039 1.93238 1.95869 1.87757 1.89281 1.88979 1.92159 1.95769 1.92581 1.87825 1.88336 1.89498 2.18271 2.03116 2.06907 2.14369 1.93209 2.20737 2.12371 2.14992 2.00955 1.97622 1.87149 1.87960 1.83974 1.95379 1.94209 1.95587 1.93240 1.93364 1.88985 1.88857 1.86015 1.92868 1.96638 1.92707 1.89039 1.85929 1.88828 1.82217 1.93402 1.98491 1.90629 1.93765 1.87818 1.95343 2.09473 2.23499 1.91895 2.24631 2.11790 2.19772 2.20110 1.88429 1.91553 1.95671 1.92762 1.89473 1.86235 1.90422 2.01106 1.92368 1.88398 1.89418 1.89182 1.85239 2.21177 1.99396 2.07745 2.11209 2.12998 2.04109 0.00899 -3.12432 1.38649 -2.87494 -0.78325 -2.47735 0.11370 0.07113 2.66218 0.00055 2.51464 -2.47536 0.03874 1.53836 -2.67788 -0.56405 2.75580 -1.46044 0.65339 -1.04099 1.02595 3.13978 -1.53282 0.55820 2.67336 -2.72120 -0.63019 1.48497 1.04402 3.13504 -1.03299 2.35438 -0.17876 -0.09145 -2.62459 1.29589 -1.86999 2.57342 -0.59246 -1.28534 1.83196 2.26912 -0.86381 -2.80028 0.34996 -0.24935 2.90089 3.12020 -0.01726 0.00338 -3.13408 0.00708 2.11907 -2.10413 -3.13833 -1.02634 1.03364 -2.12655 -0.00928 2.10413 1.01893 3.13620 -1.03358 2.14272 0.09252 -2.02587 0.10222 -1.94798 2.21681 -2.01168 2.22131 0.10291 -2.19402 0.95614 -0.08362 3.06655 2.03789 -1.09513 3.03851 -0.09099 -1.17548 1.97821 0.89285 -2.23666 0.02592 -3.12340 -3.12510 0.00876 -1.04346 3.13267 1.00510 2.10823 0.00118 -2.12640 -3.08617 0.04330 0.06249 -3.09123 -1.36505 0.78554 2.80143 1.76804 -2.36456 -0.34867 0.07165 -3.06739 -2.09452 1.04963 2.18409 -0.95494 -3.13671 -0.00307 0.00222 3.13586 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 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0.5971307 0.1103139 0.1046540 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= 1.60D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.18D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.625719539022 -965.625719538926 0.000000000096 -965.625719539 2 9.613750200490e+02 -5.803398762672e+03 2.098347371284e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14921 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 144 NMatS0= 144 NMatT0= 0 NMatD0= 144 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 72.01% of shell-pairs survive, threshold= 0.20 IRatSp=72. There are 147 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 144 vectors produced by pass 0 Test12= 4.57D-14 1.00D-09 XBig12= 2.50D+02 5.68D+00. AX will form 144 AO Fock derivatives at one time. 144 vectors produced by pass 1 Test12= 4.57D-14 1.00D-09 XBig12= 6.23D+01 1.85D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 4.72D-01 6.25D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.57D-03 3.39D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 3.51D-06 1.39D-04. 117 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.97D-09 4.11D-06. 28 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 5.52D-12 1.54D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 5.53D-15 6.62D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 868 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 236.34 Bohr**3. 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2.18123 2.20424 2.21203 2.22835 2.23934 2.24589 2.25924 2.27505 2.29096 2.30276 2.31968 2.33717 2.35139 2.36469 2.37615 2.38448 2.39471 2.40973 2.42081 2.43653 2.44686 2.45588 2.46189 2.47179 2.47435 2.48455 2.48762 2.49263 2.50354 2.51283 2.51933 2.52472 2.52972 2.53816 2.54420 2.54648 2.55118 2.56264 2.56703 2.57874 2.58079 2.58715 2.60127 2.60308 2.62415 2.62890 2.63778 2.64178 2.64655 2.66035 2.66815 2.67100 2.67599 2.68672 2.69557 2.71827 2.72360 2.72661 2.74013 2.74939 2.75378 2.75848 2.77235 2.77867 2.78445 2.80189 2.81067 2.81782 2.82970 2.83836 2.85616 2.86517 2.86790 2.88721 2.89399 2.89764 2.90461 2.91414 2.92263 2.92900 2.94646 2.94965 2.96021 2.96343 2.97893 3.00027 3.02280 3.02671 3.05667 3.06325 3.07724 3.08501 3.10433 3.11624 3.13222 3.14922 3.15421 3.16187 3.17584 3.19050 3.19835 3.22496 3.22879 3.25439 3.26218 3.27828 3.30019 3.33525 3.37115 3.37491 3.38544 3.47700 3.48892 3.52546 3.56343 3.59201 3.63093 3.65644 3.67654 3.69437 3.69938 3.75373 3.75748 3.78388 3.78779 3.79487 3.80967 3.81384 3.82511 3.83181 3.84060 3.84444 3.85598 3.85714 3.87745 3.88896 3.98210 4.04006 4.07207 4.13476 4.18731 4.20371 4.25822 4.27090 4.29284 4.30740 4.34254 4.44265 4.52822 4.56464 4.59277 5.08764 5.09667 5.11878 5.23424 5.30193 5.40692 5.66873 5.75208 5.89469 23.64571 23.69013 23.76811 23.80447 23.82445 23.87363 23.87926 23.88517 23.90483 23.93040 23.94950 23.97199 23.97466 23.97788 23.98885 23.99994 24.20859 24.26638 24.27315 49.93208 50.02878 50.04103 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 0.138980 -0.215574 -0.285279 0.553543 0.044800 -0.147713 -0.509626 -0.573122 -0.495290 -0.423610 0.541835 -0.524766 -0.555467 -0.756980 0.055288 0.031742 1.137448 -0.339331 -0.511134 -0.883883 0.073026 -0.427292 0.180870 0.156211 0.143282 0.145030 0.168315 0.139153 0.144370 0.151805 0.110775 0.197615 0.137747 0.143666 0.144901 0.149014 0.149804 0.151830 0.202352 0.202056 0.179497 0.160168 0.163111 0.163371 0.185642 0.133224 0.131789 0.136807 -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 0.138980 -0.215574 -0.285279 0.553543 0.225670 0.008498 -0.052999 -0.137794 -0.384515 -0.423610 0.541835 -0.327150 -0.129153 -0.306333 0.459696 0.031742 1.137448 -0.339331 -0.008358 -0.534869 0.206251 -0.158696 -0.00000 1.16925346e+00 1.42512070e+00 -9.09261415e-02 3.04328648e+02 1.13323852e+01 2.14674578e+02 -2.84629439e+00 -4.81145338e+00 1.90009674e+02 -1.9266 -1.4384 -0.0007 -0.0003 0.0005 1.9846 15.6281 19.3723 30.4237 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 15.5455 19.3658 30.4180 36.1543 46.4236 63.6528 87.4890 89.8646 99.0039 116.0465 126.2225 129.1083 143.6112 153.7396 164.9853 170.8547 188.0235 202.3850 221.3253 236.5499 271.9192 277.4893 289.1616 314.2321 331.1252 348.5566 353.6125 364.2635 401.3959 429.9998 440.3532 457.5323 481.0046 513.6227 525.5229 553.0911 577.2456 588.4480 621.8692 635.0410 699.4797 702.5380 730.2848 742.4270 791.1996 823.6951 834.3433 861.5793 874.3110 896.1167 911.5513 946.4866 950.8108 965.0653 966.4388 977.3953 980.2922 991.2332 1008.6213 1014.9682 1029.6220 1036.9594 1043.1649 1047.8022 1059.2992 1061.6207 1081.3505 1094.9841 1102.1139 1109.2274 1114.6187 1140.5212 1164.2423 1171.4297 1186.2813 1207.3741 1217.8374 1240.5423 1247.2096 1270.7170 1310.4234 1312.7498 1330.2250 1337.5727 1353.4894 1368.9827 1381.2096 1381.8234 1411.7016 1416.2450 1417.2849 1420.2163 1429.9365 1446.7110 1449.8868 1457.1572 1471.3492 1473.5723 1475.2727 1483.6328 1486.0295 1488.9368 1491.5547 1494.8274 1496.3744 1512.3057 1513.7197 1697.0754 1705.9427 1719.7744 1765.5855 1777.0545 3003.0054 3005.5446 3009.8821 3016.1497 3018.8347 3022.3044 3042.1470 3045.9228 3049.5807 3053.0258 3066.8985 3068.5056 3070.3819 3077.2935 3095.7459 3107.3241 3107.8437 3116.9534 3118.7952 3119.0773 3122.4031 3123.7869 3128.2941 3136.3552 3162.1934 3215.4227 4.0307 4.6001 3.7325 3.3130 3.9144 5.5445 3.9313 3.7121 3.1156 1.5987 1.6512 2.7772 2.0858 1.0511 3.6108 2.8640 1.4212 1.2181 1.8960 1.5972 2.2797 2.2805 3.1517 2.9755 3.1200 5.2694 3.1173 3.7101 2.4688 2.6501 3.1860 2.4561 2.7406 3.5838 2.2838 1.6093 3.0838 2.9151 3.9561 4.4377 3.3481 4.4903 3.8672 3.6408 3.5878 3.0609 2.9754 2.2944 2.5476 2.8960 2.5015 2.0065 1.7534 1.4001 1.9252 1.5920 1.8545 1.6156 1.2560 1.9301 1.1511 2.4834 2.0358 2.1480 1.9229 2.1812 1.6921 1.6787 1.6798 1.5283 1.9300 1.8522 1.8663 2.3293 1.4642 1.9564 2.4402 1.3211 2.2142 1.6176 1.9912 1.9901 1.3030 1.9940 1.4611 1.3344 1.5685 1.6605 1.3804 1.3219 1.4717 1.2345 1.2389 1.1965 1.1801 2.0668 1.0879 1.0462 1.0850 1.0485 1.0444 1.0694 1.0486 1.0898 1.0447 1.0456 1.1427 4.6702 7.4814 6.7559 11.6686 12.3960 1.0382 1.0642 1.0401 1.0390 1.0412 1.0371 1.0957 1.0994 1.0988 1.0843 1.1012 1.0629 1.0950 1.1012 1.0996 1.0999 1.0870 1.1020 1.0942 1.0904 1.0997 1.0737 1.0971 1.0756 1.0885 1.1155 0.0006 0.0010 0.0020 0.0026 0.0050 0.0132 0.0177 0.0177 0.0180 0.0127 0.0155 0.0273 0.0253 0.0146 0.0579 0.0493 0.0296 0.0294 0.0547 0.0527 0.0993 0.1035 0.1553 0.1731 0.2016 0.3772 0.2297 0.2900 0.2344 0.2887 0.3640 0.3029 0.3736 0.5570 0.3716 0.2901 0.6054 0.5947 0.9014 1.0544 0.9652 1.3058 1.2151 1.1824 1.3233 1.2236 1.2203 1.0035 1.1474 1.3702 1.2246 1.0591 0.9339 0.7683 1.0595 0.8960 1.0500 0.9353 0.7528 1.1715 0.7190 1.5733 1.3053 1.3895 1.2713 1.4484 1.1658 1.1859 1.2021 1.1079 1.4127 1.4196 1.4904 1.8833 1.2140 1.6803 2.1324 1.1978 2.0293 1.5390 2.0146 2.0207 1.3585 2.1019 1.5770 1.4734 1.7630 1.8680 1.6208 1.5621 1.7417 1.4671 1.4925 1.4755 1.4617 2.5856 1.3876 1.3384 1.3913 1.3598 1.3588 1.3968 1.3745 1.4347 1.3782 1.4089 1.5426 7.9248 12.8280 11.7727 21.4311 23.0640 5.5160 5.6639 5.5514 5.5689 5.5908 5.5817 5.9746 6.0097 6.0207 5.9549 6.1024 5.8967 6.0818 6.1440 6.2090 6.2570 6.1860 6.3080 6.2710 6.2503 6.3168 6.1728 6.3256 6.2339 6.4131 6.7952 0.2748 0.6218 0.4668 0.3227 0.7167 2.1081 1.2207 0.0966 2.6118 0.5228 0.2776 0.1511 0.1497 0.3289 1.1336 1.7632 0.3277 0.8861 1.1003 1.0805 1.2907 1.7589 4.7982 0.8025 2.9401 16.6730 0.7635 4.3088 0.2612 1.4993 1.5888 1.1520 7.4226 0.9726 2.8251 8.1414 4.1238 3.2303 5.5853 5.3555 1.7420 5.9846 5.8072 26.8470 2.0679 8.3775 5.1737 22.3854 9.7472 11.3772 0.6246 16.6412 37.8671 0.9339 21.5585 1.5945 13.3855 7.0294 4.6930 66.2551 13.8659 12.4927 50.2898 14.4287 3.0436 1.8858 1.0321 17.6650 3.4278 6.4811 18.2814 196.9911 9.5528 546.7070 49.8765 18.5468 4.7619 19.2622 82.2609 9.8418 50.3545 45.4137 1.9245 3.7531 35.4881 35.0719 7.8067 11.5502 12.3859 11.1993 25.9314 2.5406 7.7379 3.2786 5.7860 125.5622 20.7516 1.6769 0.8126 5.4077 2.1648 22.4010 2.8144 10.8546 15.1350 16.6573 4.2213 39.1419 59.0300 7.4637 208.6281 330.2131 28.4719 23.3794 52.0357 20.0513 13.4153 43.9408 3.6023 5.4659 37.2425 10.5076 20.9519 2.3612 7.2675 38.0271 19.8725 16.0946 1.0955 3.4678 7.3885 38.4743 17.5505 19.3825 4.7622 7.4964 4.2781 15.7038 0.00 0.08 -0.06 -0.00 0.05 -0.02 0.08 -0.06 -0.02 -0.06 0.09 0.03 0.01 -0.00 -0.00 0.00 0.09 -0.06 -0.12 0.10 0.11 -0.07 0.15 0.00 0.06 -0.05 -0.04 0.00 0.07 -0.05 0.05 -0.10 -0.01 0.00 0.06 -0.05 0.11 -0.15 -0.05 -0.02 -0.12 0.08 0.05 0.03 -0.06 -0.03 0.02 -0.00 0.00 -0.02 0.01 0.05 -0.02 -0.02 -0.08 0.04 0.02 -0.01 -0.07 0.05 -0.02 -0.11 0.08 -0.01 -0.10 0.06 0.00 -0.06 0.04 0.02 0.12 -0.12 -0.15 0.08 0.17 -0.16 0.18 0.11 -0.11 0.06 0.12 -0.10 0.13 0.06 -0.03 0.15 -0.06 -0.11 0.24 -0.00 0.11 -0.04 -0.11 -0.02 0.08 -0.05 0.16 -0.13 -0.12 0.10 -0.12 -0.05 0.12 -0.23 -0.03 -0.04 -0.09 0.09 -0.06 -0.08 0.11 -0.01 -0.19 0.11 0.08 0.03 -0.07 0.07 0.04 -0.07 -0.08 0.05 0.01 -0.09 0.01 0.05 -0.10 0.07 0.01 -0.05 -0.05 0.07 0.01 -0.09 0.04 -0.02 -0.15 0.11 -0.01 -0.13 0.08 0.00 -0.06 0.03 -0.02 -0.01 -0.09 0.00 0.02 -0.11 0.08 0.01 0.18 -0.05 -0.01 -0.05 -0.01 0.01 -0.03 -0.03 -0.00 -0.07 -0.05 -0.01 -0.08 -0.10 -0.04 -0.03 -0.02 0.01 0.02 -0.01 0.01 -0.10 -0.03 0.02 0.10 -0.02 -0.03 -0.07 -0.04 0.03 0.15 -0.04 0.03 0.16 0.01 -0.03 -0.04 -0.03 -0.04 -0.06 0.01 -0.02 0.04 0.04 -0.01 0.07 -0.06 -0.05 -0.13 0.04 -0.01 0.11 0.14 0.05 0.07 0.20 0.09 -0.03 0.01 0.02 -0.04 -0.04 -0.01 -0.06 -0.06 -0.02 -0.06 -0.08 -0.03 -0.11 -0.02 0.00 -0.10 -0.11 -0.05 0.00 -0.09 -0.04 -0.01 -0.13 -0.04 -0.06 -0.01 0.00 -0.02 -0.03 -0.04 -0.07 -0.03 0.02 0.10 -0.10 0.05 0.18 0.02 0.03 0.20 -0.11 0.04 0.20 -0.03 0.03 0.11 0.02 0.04 0.21 0.07 -0.06 -0.09 -0.06 -0.02 -0.06 -0.03 -0.03 -0.19 -0.05 -0.05 -0.09 -0.13 -0.09 -0.14 -0.04 -0.06 0.10 0.05 -0.01 0.22 0.16 0.06 0.12 0.28 0.14 -0.05 0.19 0.08 -0.09 -0.00 -0.04 -0.02 -0.03 -0.11 0.06 -0.06 0.04 -0.10 0.01 -0.00 0.02 -0.01 -0.06 -0.01 -0.01 -0.05 -0.01 0.02 -0.01 0.08 0.00 0.06 -0.01 -0.04 -0.04 -0.09 -0.01 -0.08 0.02 -0.05 0.04 -0.01 -0.00 -0.00 -0.05 -0.09 0.06 -0.10 -0.01 0.10 0.17 -0.04 -0.01 -0.09 0.02 0.02 -0.02 0.01 0.05 -0.03 -0.03 0.03 -0.07 0.07 0.03 0.02 0.05 0.08 0.03 0.10 -0.01 0.09 0.12 -0.12 0.10 -0.01 -0.09 0.01 -0.01 -0.03 -0.05 0.03 0.01 0.09 0.04 0.02 0.11 0.01 -0.05 0.10 -0.00 0.06 0.02 0.01 0.06 -0.06 -0.01 0.11 -0.00 -0.06 -0.08 -0.23 0.01 0.02 -0.05 -0.12 0.01 -0.24 -0.15 0.19 -0.10 -0.05 0.01 -0.05 -0.09 0.22 0.20 0.02 0.08 0.20 0.05 0.07 0.25 -0.05 -0.06 -0.10 -0.07 0.02 -0.12 0.08 -0.01 0.03 0.09 0.05 0.04 0.07 0.05 0.02 0.07 0.16 0.08 0.01 0.11 -0.03 0.12 0.01 0.14 0.16 -0.19 0.15 0.10 -0.15 0.06 0.03 0.01 0.01 -0.01 0.02 -0.05 -0.02 0.00 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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 Bioallethrin_S CONF208 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:-.6478,.085,-.3994;.5967,-1.4604,-1.4779;-4.6595,-2.1062,.3869;2.6236,-.8193,.859;3.068,-.1513,-.4181;1.6419,.0605,.0626;2.4523,-2.326,.8717;3.0775,-.2469,2.1886;4.0118,1.0051,-.4599;.5239,-.538,-.6973;5.3314,.9284,-.2503;-1.8334,-.4238,-1.0648;6.2183,2.1429,-.3379;6.0401,-.3591,.0819;-2.3885,-1.6971,-.4199;-2.9196,.6157,-.9014;-4.0356,.0953,-.3581;-3.8288,-1.3423,-.0567;-2.6785,2.0206,-1.3363;-5.3339,.7761,-.0533;-5.3399,1.6207,1.2016;-4.3035,1.8706,1.9972;3.1202,-.8294,-1.2673;1.408,1.0146,.5201;3.4058,-2.7993,1.1282;1.72,-2.6262,1.6283;2.1245,-2.7115,-.093;4.0419,-.6785,2.4744;3.1991,.8366,2.1503;2.3547,-.4889,2.9735;3.5793,1.9736,-.7022;-1.5841,-.5748,-2.1188;5.6539,3.0465,-.5773;6.7453,2.3075,.6094;6.9893,2.0072,-1.1053;6.5659,-.2719,1.0398;5.3608,-1.2095,.1404;6.8027,-.5816,-.6734;-1.8379,-1.9425,.4912;-2.3533,-2.5703,-1.0719;-1.8296,2.4375,-.7861;-3.5473,2.657,-1.1679;-2.4114,2.052,-2.3988;-5.6397,1.4055,-.8988;-6.1051,.0036,.046;-6.3097,2.0489,1.4475;-4.414,2.4888,2.8807;-3.3167,1.4648,1.8014; 0.5971307 0.1103139 0.1046540 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= 1.60D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.18D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.625719538987 -965.625719539 1 9.613750199378e+02 -5.803398763001e+03 2.098347371725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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. PT343.700S Wed Oct 9 18:22:37 2024 -19.17563 -19.11685 -19.11174 -10.30868 -10.25922 -10.25038 -10.21101 -10.20690 -10.19493 -10.19116 -10.19111 -10.18714 -10.18658 -10.18474 -10.18441 -10.18318 -10.17103 -10.17101 -10.17024 -10.16963 -10.16625 -10.16470 -1.11528 -1.04519 -1.02956 -0.89332 -0.87607 -0.81777 -0.80838 -0.76836 -0.75330 -0.74147 -0.71630 -0.70195 -0.69992 -0.68828 -0.68085 -0.63573 -0.58258 -0.57185 -0.56918 -0.56057 -0.53936 -0.51638 -0.50620 -0.49305 -0.48399 -0.48107 -0.47264 -0.46935 -0.46275 -0.45932 -0.44877 -0.44545 -0.43648 -0.43561 -0.42683 -0.42422 -0.41249 -0.41142 -0.40886 -0.40101 -0.39676 -0.39499 -0.39108 -0.38922 -0.38519 -0.38014 -0.37523 -0.36526 -0.36352 -0.36094 -0.34858 -0.34470 -0.31924 -0.30148 -0.29949 -0.28955 -0.27301 -0.26751 -0.25432 -0.24478 -0.05919 -0.01454 -0.00914 -0.00505 -0.00063 0.00185 0.00935 0.01073 0.01455 0.02152 0.02573 0.02735 0.03202 0.03579 0.03734 0.04018 0.04552 0.04681 0.04979 0.05484 0.05861 0.05963 0.06011 0.06770 0.07139 0.07477 0.07601 0.07775 0.08197 0.08540 0.08637 0.08810 0.08997 0.09301 0.10131 0.10326 0.10640 0.11190 0.11299 0.11555 0.12234 0.12302 0.12704 0.12872 0.13033 0.13253 0.13449 0.13903 0.13997 0.14302 0.14752 0.15065 0.15413 0.15597 0.15926 0.16150 0.16409 0.16866 0.17121 0.17296 0.17846 0.17880 0.18349 0.18510 0.18706 0.18813 0.19087 0.19209 0.19350 0.19850 0.19914 0.20020 0.20264 0.20547 0.20741 0.21065 0.21316 0.21780 0.21957 0.22007 0.22489 0.22745 0.23036 0.23298 0.23580 0.23712 0.24090 0.24437 0.24680 0.24962 0.25480 0.25618 0.25985 0.26308 0.26736 0.26913 0.27042 0.27294 0.27506 0.27820 0.28134 0.28587 0.28934 0.29221 0.30008 0.30101 0.30517 0.30858 0.31427 0.31737 0.32061 0.32093 0.32560 0.32996 0.33202 0.33579 0.34043 0.34766 0.34862 0.35330 0.35823 0.36400 0.36947 0.36990 0.37379 0.37612 0.38246 0.39075 0.39260 0.40338 0.41052 0.41267 0.41515 0.42388 0.42956 0.43081 0.43464 0.43989 0.44541 0.45422 0.46445 0.46985 0.47564 0.48627 0.48949 0.49467 0.50859 0.51616 0.51713 0.52327 0.52666 0.52920 0.53052 0.53626 0.54518 0.54670 0.55264 0.55932 0.56658 0.57206 0.57428 0.58160 0.58756 0.59123 0.60370 0.60940 0.61187 0.61349 0.61775 0.62021 0.62711 0.63674 0.63744 0.64123 0.64561 0.65009 0.65294 0.65579 0.66019 0.66323 0.66646 0.66916 0.67319 0.67661 0.67878 0.68197 0.68582 0.68995 0.69344 0.69745 0.70227 0.70748 0.71061 0.71431 0.71508 0.72002 0.72471 0.73152 0.73639 0.74200 0.74261 0.74395 0.75610 0.75839 0.76692 0.77226 0.77659 0.77867 0.78243 0.79981 0.80392 0.80459 0.81117 0.82535 0.83300 0.83974 0.84609 0.84928 0.86077 0.86613 0.87791 0.88296 0.89924 0.90664 0.92308 0.92701 0.93462 0.94234 0.94884 0.97244 0.97304 0.98056 1.00302 1.00830 1.01368 1.02393 1.03941 1.05419 1.06876 1.08531 1.08684 1.09293 1.10233 1.12060 1.12897 1.13533 1.15017 1.15497 1.16033 1.16597 1.17177 1.19327 1.20909 1.21625 1.23294 1.24638 1.25982 1.27685 1.28485 1.29063 1.30101 1.31916 1.33008 1.33586 1.34370 1.35207 1.35879 1.36670 1.37850 1.39535 1.39803 1.40774 1.41577 1.41745 1.42588 1.43577 1.44337 1.45146 1.45355 1.45454 1.46485 1.46920 1.47177 1.47955 1.48348 1.48861 1.49226 1.50034 1.51641 1.52317 1.52708 1.53784 1.54367 1.54824 1.55656 1.56040 1.57221 1.57479 1.58162 1.58509 1.59496 1.60475 1.61123 1.61319 1.62159 1.63176 1.64035 1.64561 1.65174 1.65857 1.66946 1.67297 1.67421 1.68029 1.68112 1.68527 1.69000 1.69642 1.70661 1.71338 1.71665 1.72311 1.73017 1.73643 1.74145 1.74732 1.75270 1.76231 1.77329 1.77897 1.78982 1.79413 1.81002 1.81139 1.81761 1.82252 1.83362 1.83983 1.84426 1.85736 1.86286 1.86861 1.88284 1.88571 1.89947 1.90453 1.91411 1.92448 1.93435 1.94148 1.94865 1.96651 1.97540 1.98157 2.00529 2.01557 2.02142 2.02857 2.04324 2.05546 2.06379 2.07269 2.07831 2.08173 2.09711 2.10712 2.11607 2.12112 2.13257 2.14254 2.15352 2.16001 2.16634 2.17023 2.17796 2.18123 2.20424 2.21203 2.22835 2.23934 2.24589 2.25924 2.27505 2.29096 2.30276 2.31968 2.33717 2.35139 2.36469 2.37615 2.38448 2.39471 2.40973 2.42081 2.43653 2.44686 2.45588 2.46189 2.47179 2.47435 2.48455 2.48762 2.49263 2.50354 2.51283 2.51933 2.52472 2.52972 2.53816 2.54420 2.54648 2.55118 2.56264 2.56703 2.57874 2.58079 2.58715 2.60127 2.60308 2.62415 2.62890 2.63778 2.64178 2.64655 2.66035 2.66815 2.67100 2.67599 2.68672 2.69557 2.71827 2.72360 2.72661 2.74013 2.74939 2.75378 2.75848 2.77235 2.77867 2.78445 2.80189 2.81067 2.81782 2.82970 2.83836 2.85616 2.86517 2.86790 2.88721 2.89399 2.89764 2.90461 2.91414 2.92263 2.92900 2.94646 2.94965 2.96021 2.96343 2.97893 3.00027 3.02280 3.02671 3.05667 3.06325 3.07724 3.08501 3.10433 3.11624 3.13222 3.14922 3.15421 3.16187 3.17584 3.19050 3.19835 3.22496 3.22879 3.25439 3.26218 3.27828 3.30019 3.33525 3.37115 3.37491 3.38544 3.47700 3.48892 3.52546 3.56343 3.59201 3.63093 3.65644 3.67654 3.69437 3.69938 3.75373 3.75748 3.78388 3.78779 3.79487 3.80967 3.81384 3.82511 3.83181 3.84060 3.84444 3.85598 3.85714 3.87745 3.88896 3.98210 4.04006 4.07207 4.13476 4.18731 4.20371 4.25822 4.27090 4.29284 4.30740 4.34254 4.44265 4.52822 4.56464 4.59277 5.08764 5.09667 5.11878 5.23424 5.30193 5.40692 5.66873 5.75208 5.89469 23.64571 23.69013 23.76811 23.80447 23.82445 23.87363 23.87926 23.88517 23.90483 23.93040 23.94950 23.97199 23.97466 23.97788 23.98885 23.99994 24.20859 24.26638 24.27315 49.93208 50.02878 50.04103 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 0.138980 -0.215574 -0.285279 0.553543 0.044800 -0.147713 -0.509626 -0.573122 -0.495290 -0.423610 0.541835 -0.524766 -0.555467 -0.756980 0.055288 0.031742 1.137447 -0.339331 -0.511134 -0.883883 0.073026 -0.427292 0.180870 0.156211 0.143282 0.145030 0.168315 0.139153 0.144370 0.151805 0.110775 0.197615 0.137747 0.143666 0.144901 0.149014 0.149804 0.151830 0.202352 0.202056 0.179497 0.160168 0.163111 0.163371 0.185642 0.133224 0.131789 0.136807 -0.00000 2.9719 3.6223 -0.2311 4.6912 -132.9036 -139.9410 -135.4449 -13.9025 10.1911 -1.6578 3.1929 -3.8445 0.6516 -13.9025 10.1911 -1.6578 102.9895 6.6306 -4.3929 25.7204 81.4196 -27.0393 -10.2074 4.8710 -3.1669 -14.0880 -11692.0878 -1757.2964 -1019.5526 -409.0765 113.5349 -28.9795 6.1386 20.0714 5.9169 -2420.0063 -2182.2356 -446.2120 61.7717 23.3414 -15.2217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Bioallethrin_S CONF208 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6257195 RMSD=2.078e-09 Dipole=1.2029314,1.3279775,0.442519 Quadrupole=2.3690542,-1.1523002,-1.216754,-12.6371019,2.556214,-1.5303815 PG=C01 [X(C19H26O3)] 0 -0.5603998339 0.2856495929 -0.3337494006 0 0.6015995455 -0.7003694681 -2.0004084771 0 -4.5977108641 -1.9975812387 -0.3251539414 0 2.7297194717 -1.083061263 0.302789119 0 3.1445569498 0.0418417511 -0.6123011021 0 1.7432812006 0.0537620731 -0.0239124856 0 2.5186527123 -2.463280566 -0.2887390146 0 3.2475667968 -1.1043018898 1.728598861 0 4.11687148 1.1064168623 -0.2238329337 0 0.5823976705 -0.173840001 -0.9104999023 0 5.4406888914 0.9385615267 -0.1223620995 0 -1.7829707227 0.1023158348 -1.0946428066 0 6.3560681295 2.075493172 0.2504281312 0 6.1263467185 -0.3795654914 -0.3725554918 0 -2.3478439594 -1.3178598304 -0.9972171974 0 -2.8340704257 0.9961786952 -0.4756611518 0 -3.9428803934 0.3106257062 -0.1408031643 0 -3.7637581401 -1.1273042809 -0.4575536795 0 -2.5716204353 2.4542312123 -0.3140035211 0 -5.21028345 0.82136819 0.4713419377 0 -5.1473294223 1.0835093722 1.9598457469 0 -4.0759844118 0.9788846264 2.7413415682 0 3.1471590588 -0.2334161284 -1.6648903862 0 1.5520863173 0.7420009733 0.7909823017 0 3.4678966832 -3.0090892387 -0.2889290127 0 1.8069610128 -3.0379017753 0.3130314309 0 2.145278329 -2.4206628641 -1.3111960788 0 4.2098967005 -1.6240162818 1.7715542615 0 3.3967094695 -0.0998180403 2.1273944526 0 2.5479692138 -1.6373503979 2.3794237028 0 3.7017884657 2.0940011858 -0.0331781734 0 -1.5767775158 0.3900137138 -2.1293289229 0 5.8077171011 3.0038175171 0.4232268198 0 6.9218859765 1.8361372757 1.1585745174 0 7.0943613602 2.2557535162 -0.539728392 0 6.6892993844 -0.6939298797 0.5139562157 0 5.4270835006 -1.1738556315 -0.6336074565 0 6.8543908532 -0.2834153617 -1.1864423035 0 -1.7708269175 -1.9173545463 -0.2894083779 0 -2.3602238612 -1.8512700357 -1.9480523687 0 -1.6921064631 2.6036194837 0.3194849739 0 -3.4162002313 2.9756571507 0.1363946871 0 -2.3430939293 2.9118547975 -1.2833152725 0 -5.5300819847 1.7427356486 -0.0318091866 0 -5.9977800086 0.0825594811 0.2832867688 0 -6.0955444351 1.3841731456 2.4011482247 0 -4.1371508508 1.185963496 3.8035180618 0 -3.1083190642 0.6781382112 2.3540635845 Gaussian 16 9-Oct-2024 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:-.5604,.2857,-.3337;.6016,-.7004,-2.0004;-4.5977,-1.9976,-.3252;2.7297,-1.0831,.3028;3.1446,.0418,-.6123;1.7433,.0538,-.0239;2.5187,-2.4633,-.2887;3.2476,-1.1043,1.7286;4.1169,1.1064,-.2238;.5824,-.1738,-.9105;5.4407,.9386,-.1224;-1.783,.1023,-1.0946;6.3561,2.0755,.2504;6.1263,-.3796,-.3726;-2.3478,-1.3179,-.9972;-2.8341,.9962,-.4757;-3.9429,.3106,-.1408;-3.7638,-1.1273,-.4576;-2.5716,2.4542,-.314;-5.2103,.8214,.4713;-5.1473,1.0835,1.9598;-4.076,.9789,2.7413;3.1472,-.2334,-1.6649;1.5521,.742,.791;3.4679,-3.0091,-.2889;1.807,-3.0379,.313;2.1453,-2.4207,-1.3112;4.2099,-1.624,1.7716;3.3967,-.0998,2.1274;2.548,-1.6374,2.3794;3.7018,2.094,-.0332;-1.5768,.39,-2.1293;5.8077,3.0038,.4232;6.9219,1.8361,1.1586;7.0944,2.2558,-.5397;6.6893,-.6939,.514;5.4271,-1.1739,-.6336;6.8544,-.2834,-1.1864;-1.7708,-1.9174,-.2894;-2.3602,-1.8513,-1.9481;-1.6921,2.6036,.3195;-3.4162,2.9757,.1364;-2.3431,2.9119,-1.2833;-5.5301,1.7427,-.0318;-5.9978,.0826,.2833;-6.0955,1.3842,2.4011;-4.1372,1.186,3.8035;-3.1083,.6781,2.3541; 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 Bioallethrin_S CONF208 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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3.724282 5.884319 4.068903 6.433680 6.950011 5.438993 6.965323 6.630655 7.683251 5.000463 8.904271 3.739211 9.795535 9.686704 3.974093 2.860717 2.656298 3.405057 3.249790 2.825493 2.115962 1.084808 7.490923 4.915962 7.989222 6.491128 7.115967 7.693862 6.555303 6.111933 7.353989 4.746519 9.414490 10.167358 10.721828 10.062897 9.230881 10.616749 3.938707 5.046360 3.138893 3.208027 4.336541 3.562400 3.604416 3.069889 1.848594 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:-.6478,.085,-.3994;.5967,-1.4604,-1.4779;-4.6595,-2.1062,.3869;2.6236,-.8193,.859;3.068,-.1513,-.4181;1.6419,.0605,.0626;2.4523,-2.326,.8717;3.0775,-.2469,2.1886;4.0118,1.0051,-.4599;.5239,-.538,-.6973;5.3314,.9284,-.2503;-1.8334,-.4238,-1.0648;6.2183,2.1429,-.3379;6.0401,-.3591,.0819;-2.3885,-1.6971,-.4199;-2.9196,.6157,-.9014;-4.0356,.0953,-.3581;-3.8288,-1.3423,-.0567;-2.6785,2.0206,-1.3363;-5.3339,.7761,-.0533;-5.3399,1.6207,1.2016;-4.3035,1.8706,1.9972;3.1202,-.8294,-1.2673;1.408,1.0146,.5201;3.4058,-2.7993,1.1282;1.72,-2.6262,1.6283;2.1245,-2.7115,-.093;4.0419,-.6785,2.4744;3.1991,.8366,2.1503;2.3547,-.4889,2.9735;3.5793,1.9736,-.7022;-1.5841,-.5748,-2.1188;5.6539,3.0465,-.5773;6.7453,2.3075,.6094;6.9893,2.0072,-1.1053;6.5659,-.2719,1.0398;5.3608,-1.2095,.1404;6.8027,-.5816,-.6734;-1.8379,-1.9425,.4912;-2.3533,-2.5703,-1.0719;-1.8296,2.4375,-.7861;-3.5473,2.657,-1.1679;-2.4114,2.052,-2.3988;-5.6397,1.4055,-.8988;-6.1051,.0036,.046;-6.3097,2.0489,1.4475;-4.414,2.4888,2.8807;-3.3167,1.4648,1.8014; 0.5971307 0.1103139 0.1046540 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= 1.60D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.18D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 650 650 650 650 650 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.625719538987 -965.625719539 1 9.613750199377e+02 -5.803398763001e+03 2.098347371725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414688210 LenY= 1414249304 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 3.8287 323.83 0.0004 0.000 81 83 0.69090 -965.485015970 2 Singlet-A 4.6814 264.84 0.0000 0.000 82 83 0.69990 3 Singlet-A 4.8837 253.87 0.0039 0.000 79 83 -0.24618 80 83 0.66106 4 Singlet-A 5.4293 228.36 0.1945 0.000 76 83 0.11099 78 83 0.31619 79 83 0.56593 80 83 0.19768 5 Singlet-A 5.5491 223.43 0.0262 0.000 82 84 0.67183 82 86 0.11365 6 Singlet-A 5.7112 217.09 0.0241 0.000 76 84 0.20546 78 84 0.43947 79 84 0.34712 80 84 0.16374 81 84 -0.19582 7 Singlet-A 5.7548 215.44 0.1518 0.000 78 83 0.49539 79 83 -0.20374 82 85 -0.36165 82 87 -0.10097 82 88 -0.17660 8 Singlet-A 5.7608 215.22 0.0271 0.000 78 83 0.35788 79 83 -0.17080 82 85 0.46884 82 87 0.14417 82 88 0.23763 9 Singlet-A 5.9712 207.64 0.0192 0.000 78 84 0.11607 79 84 0.12819 81 84 0.65597 10 Singlet-A 6.0638 204.47 0.0203 0.000 75 83 0.11156 76 83 0.55933 77 83 0.29343 81 85 0.11616 81 86 -0.14636 82 86 -0.14349 PT24329.100S Wed Oct 9 19:13:48 2024 -19.17563 -19.11685 -19.11174 -10.30868 -10.25922 -10.25038 -10.21101 -10.20690 -10.19493 -10.19116 -10.19111 -10.18714 -10.18658 -10.18474 -10.18441 -10.18318 -10.17103 -10.17101 -10.17024 -10.16963 -10.16625 -10.16470 -1.11528 -1.04519 -1.02956 -0.89332 -0.87607 -0.81777 -0.80838 -0.76836 -0.75330 -0.74147 -0.71630 -0.70195 -0.69992 -0.68828 -0.68085 -0.63573 -0.58258 -0.57185 -0.56918 -0.56057 -0.53936 -0.51638 -0.50620 -0.49305 -0.48399 -0.48107 -0.47264 -0.46935 -0.46275 -0.45932 -0.44877 -0.44545 -0.43648 -0.43561 -0.42683 -0.42422 -0.41249 -0.41142 -0.40886 -0.40101 -0.39676 -0.39499 -0.39108 -0.38922 -0.38519 -0.38014 -0.37523 -0.36526 -0.36352 -0.36094 -0.34858 -0.34470 -0.31924 -0.30148 -0.29949 -0.28955 -0.27301 -0.26751 -0.25432 -0.24478 -0.05919 -0.01454 -0.00914 -0.00505 -0.00063 0.00185 0.00935 0.01073 0.01455 0.02152 0.02573 0.02735 0.03202 0.03579 0.03734 0.04018 0.04552 0.04681 0.04979 0.05484 0.05861 0.05963 0.06011 0.06770 0.07139 0.07477 0.07601 0.07775 0.08197 0.08540 0.08637 0.08810 0.08997 0.09301 0.10131 0.10326 0.10640 0.11190 0.11299 0.11555 0.12234 0.12302 0.12704 0.12872 0.13033 0.13253 0.13449 0.13903 0.13997 0.14302 0.14752 0.15065 0.15413 0.15597 0.15926 0.16150 0.16409 0.16866 0.17121 0.17296 0.17846 0.17880 0.18349 0.18510 0.18706 0.18813 0.19087 0.19209 0.19350 0.19850 0.19914 0.20020 0.20264 0.20547 0.20741 0.21065 0.21316 0.21780 0.21957 0.22007 0.22489 0.22745 0.23036 0.23298 0.23580 0.23712 0.24090 0.24437 0.24680 0.24962 0.25480 0.25618 0.25985 0.26308 0.26736 0.26913 0.27042 0.27294 0.27506 0.27820 0.28134 0.28587 0.28934 0.29221 0.30008 0.30101 0.30517 0.30858 0.31427 0.31737 0.32061 0.32093 0.32560 0.32996 0.33202 0.33579 0.34043 0.34766 0.34862 0.35330 0.35823 0.36400 0.36947 0.36990 0.37379 0.37612 0.38246 0.39075 0.39260 0.40338 0.41052 0.41267 0.41515 0.42388 0.42956 0.43081 0.43464 0.43989 0.44541 0.45422 0.46445 0.46985 0.47564 0.48627 0.48949 0.49467 0.50859 0.51616 0.51713 0.52327 0.52666 0.52920 0.53052 0.53626 0.54518 0.54670 0.55264 0.55932 0.56658 0.57206 0.57428 0.58160 0.58756 0.59123 0.60370 0.60940 0.61187 0.61349 0.61775 0.62021 0.62711 0.63674 0.63744 0.64123 0.64561 0.65009 0.65294 0.65579 0.66019 0.66323 0.66646 0.66916 0.67319 0.67661 0.67878 0.68197 0.68582 0.68995 0.69344 0.69745 0.70227 0.70748 0.71061 0.71431 0.71508 0.72002 0.72471 0.73152 0.73639 0.74200 0.74261 0.74395 0.75610 0.75839 0.76692 0.77226 0.77659 0.77867 0.78243 0.79981 0.80392 0.80459 0.81117 0.82535 0.83300 0.83974 0.84609 0.84928 0.86077 0.86613 0.87791 0.88296 0.89924 0.90664 0.92308 0.92701 0.93462 0.94234 0.94884 0.97244 0.97304 0.98056 1.00302 1.00830 1.01368 1.02393 1.03941 1.05419 1.06876 1.08531 1.08684 1.09293 1.10233 1.12060 1.12897 1.13533 1.15017 1.15497 1.16033 1.16597 1.17177 1.19327 1.20909 1.21625 1.23294 1.24638 1.25982 1.27685 1.28485 1.29063 1.30101 1.31916 1.33008 1.33586 1.34370 1.35207 1.35879 1.36670 1.37850 1.39535 1.39803 1.40774 1.41577 1.41745 1.42588 1.43577 1.44337 1.45146 1.45355 1.45454 1.46485 1.46920 1.47177 1.47955 1.48348 1.48861 1.49226 1.50034 1.51641 1.52317 1.52708 1.53784 1.54367 1.54824 1.55656 1.56040 1.57221 1.57479 1.58162 1.58509 1.59496 1.60475 1.61123 1.61319 1.62159 1.63176 1.64035 1.64561 1.65174 1.65857 1.66946 1.67297 1.67421 1.68029 1.68112 1.68527 1.69000 1.69642 1.70661 1.71338 1.71665 1.72311 1.73017 1.73643 1.74145 1.74732 1.75270 1.76231 1.77329 1.77897 1.78982 1.79413 1.81002 1.81139 1.81761 1.82252 1.83362 1.83983 1.84426 1.85736 1.86286 1.86861 1.88284 1.88571 1.89947 1.90453 1.91411 1.92448 1.93435 1.94148 1.94865 1.96651 1.97540 1.98157 2.00529 2.01557 2.02142 2.02857 2.04324 2.05546 2.06379 2.07269 2.07831 2.08173 2.09711 2.10712 2.11607 2.12112 2.13257 2.14254 2.15352 2.16001 2.16634 2.17023 2.17796 2.18123 2.20424 2.21203 2.22835 2.23934 2.24589 2.25924 2.27505 2.29096 2.30276 2.31968 2.33717 2.35139 2.36469 2.37615 2.38448 2.39471 2.40973 2.42081 2.43653 2.44686 2.45588 2.46189 2.47179 2.47435 2.48455 2.48762 2.49263 2.50354 2.51283 2.51933 2.52472 2.52972 2.53816 2.54420 2.54648 2.55118 2.56264 2.56703 2.57874 2.58079 2.58715 2.60127 2.60308 2.62415 2.62890 2.63778 2.64178 2.64655 2.66035 2.66815 2.67100 2.67599 2.68672 2.69557 2.71827 2.72360 2.72661 2.74013 2.74939 2.75378 2.75848 2.77235 2.77867 2.78445 2.80189 2.81067 2.81782 2.82970 2.83836 2.85616 2.86517 2.86790 2.88721 2.89399 2.89764 2.90461 2.91414 2.92263 2.92900 2.94646 2.94965 2.96021 2.96343 2.97893 3.00027 3.02280 3.02671 3.05667 3.06325 3.07724 3.08501 3.10433 3.11624 3.13222 3.14922 3.15421 3.16187 3.17584 3.19050 3.19835 3.22496 3.22879 3.25439 3.26218 3.27828 3.30019 3.33525 3.37115 3.37491 3.38544 3.47700 3.48892 3.52546 3.56343 3.59201 3.63093 3.65644 3.67654 3.69437 3.69938 3.75373 3.75748 3.78388 3.78779 3.79487 3.80967 3.81384 3.82511 3.83181 3.84060 3.84444 3.85598 3.85714 3.87745 3.88896 3.98210 4.04006 4.07207 4.13476 4.18731 4.20371 4.25822 4.27090 4.29284 4.30740 4.34254 4.44265 4.52822 4.56464 4.59277 5.08764 5.09667 5.11878 5.23424 5.30193 5.40692 5.66873 5.75208 5.89469 23.64571 23.69013 23.76811 23.80447 23.82445 23.87363 23.87926 23.88517 23.90483 23.93040 23.94950 23.97199 23.97466 23.97788 23.98885 23.99994 24.20859 24.26638 24.27315 49.93208 50.02878 50.04103 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 0.138980 -0.215574 -0.285279 0.553543 0.044800 -0.147713 -0.509626 -0.573122 -0.495290 -0.423610 0.541835 -0.524766 -0.555467 -0.756980 0.055288 0.031742 1.137447 -0.339331 -0.511134 -0.883883 0.073026 -0.427292 0.180870 0.156211 0.143282 0.145030 0.168315 0.139153 0.144370 0.151805 0.110775 0.197615 0.137747 0.143666 0.144901 0.149014 0.149804 0.151830 0.202352 0.202056 0.179497 0.160168 0.163111 0.163371 0.185642 0.133224 0.131789 0.136807 -0.00000 2.9719 3.6223 -0.2311 4.6912 -132.9036 -139.9410 -135.4449 -13.9025 10.1911 -1.6578 3.1929 -3.8445 0.6516 -13.9025 10.1911 -1.6578 102.9895 6.6306 -4.3929 25.7204 81.4196 -27.0393 -10.2074 4.8710 -3.1669 -14.0880 -11692.0878 -1757.2964 -1019.5526 -409.0765 113.5349 -28.9795 6.1386 20.0714 5.9169 -2420.0063 -2182.2356 -446.2120 61.7717 23.3414 -15.2217 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum Bioallethrin_S CONF208 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6257195 RMSD=2.109e-09 PG=C01 [X(C19H26O3)] 0 -0.5603998339 0.2856495929 -0.3337494006 0 0.6015995455 -0.7003694681 -2.0004084771 0 -4.5977108641 -1.9975812387 -0.3251539414 0 2.7297194717 -1.083061263 0.302789119 0 3.1445569498 0.0418417511 -0.6123011021 0 1.7432812006 0.0537620731 -0.0239124856 0 2.5186527123 -2.463280566 -0.2887390146 0 3.2475667968 -1.1043018898 1.728598861 0 4.11687148 1.1064168623 -0.2238329337 0 0.5823976705 -0.173840001 -0.9104999023 0 5.4406888914 0.9385615267 -0.1223620995 0 -1.7829707227 0.1023158348 -1.0946428066 0 6.3560681295 2.075493172 0.2504281312 0 6.1263467185 -0.3795654914 -0.3725554918 0 -2.3478439594 -1.3178598304 -0.9972171974 0 -2.8340704257 0.9961786952 -0.4756611518 0 -3.9428803934 0.3106257062 -0.1408031643 0 -3.7637581401 -1.1273042809 -0.4575536795 0 -2.5716204353 2.4542312123 -0.3140035211 0 -5.21028345 0.82136819 0.4713419377 0 -5.1473294223 1.0835093722 1.9598457469 0 -4.0759844118 0.9788846264 2.7413415682 0 3.1471590588 -0.2334161284 -1.6648903862 0 1.5520863173 0.7420009733 0.7909823017 0 3.4678966832 -3.0090892387 -0.2889290127 0 1.8069610128 -3.0379017753 0.3130314309 0 2.145278329 -2.4206628641 -1.3111960788 0 4.2098967005 -1.6240162818 1.7715542615 0 3.3967094695 -0.0998180403 2.1273944526 0 2.5479692138 -1.6373503979 2.3794237028 0 3.7017884657 2.0940011858 -0.0331781734 0 -1.5767775158 0.3900137138 -2.1293289229 0 5.8077171011 3.0038175171 0.4232268198 0 6.9218859765 1.8361372757 1.1585745174 0 7.0943613602 2.2557535162 -0.539728392 0 6.6892993844 -0.6939298797 0.5139562157 0 5.4270835006 -1.1738556315 -0.6336074565 0 6.8543908532 -0.2834153617 -1.1864423035 0 -1.7708269175 -1.9173545463 -0.2894083779 0 -2.3602238612 -1.8512700357 -1.9480523687 0 -1.6921064631 2.6036194837 0.3194849739 0 -3.4162002313 2.9756571507 0.1363946871 0 -2.3430939293 2.9118547975 -1.2833152725 0 -5.5300819847 1.7427356486 -0.0318091866 0 -5.9977800086 0.0825594811 0.2832867688 0 -6.0955444351 1.3841731456 2.4011482247 0 -4.1371508508 1.185963496 3.8035180618 0 -3.1083190642 0.6781382112 2.3540635845 Gaussian 16 9-Oct-2024 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:-.5604,.2857,-.3337;.6016,-.7004,-2.0004;-4.5977,-1.9976,-.3252;2.7297,-1.0831,.3028;3.1446,.0418,-.6123;1.7433,.0538,-.0239;2.5187,-2.4633,-.2887;3.2476,-1.1043,1.7286;4.1169,1.1064,-.2238;.5824,-.1738,-.9105;5.4407,.9386,-.1224;-1.783,.1023,-1.0946;6.3561,2.0755,.2504;6.1263,-.3796,-.3726;-2.3478,-1.3179,-.9972;-2.8341,.9962,-.4757;-3.9429,.3106,-.1408;-3.7638,-1.1273,-.4576;-2.5716,2.4542,-.314;-5.2103,.8214,.4713;-5.1473,1.0835,1.9598;-4.076,.9789,2.7413;3.1472,-.2334,-1.6649;1.5521,.742,.791;3.4679,-3.0091,-.2889;1.807,-3.0379,.313;2.1453,-2.4207,-1.3112;4.2099,-1.624,1.7716;3.3967,-.0998,2.1274;2.548,-1.6374,2.3794;3.7018,2.094,-.0332;-1.5768,.39,-2.1293;5.8077,3.0038,.4232;6.9219,1.8361,1.1586;7.0944,2.2558,-.5397;6.6893,-.6939,.514;5.4271,-1.1739,-.6336;6.8544,-.2834,-1.1864;-1.7708,-1.9174,-.2894;-2.3602,-1.8513,-1.9481;-1.6921,2.6036,.3195;-3.4162,2.9757,.1364;-2.3431,2.9119,-1.2833;-5.5301,1.7427,-.0318;-5.9978,.0826,.2833;-6.0955,1.3842,2.4011;-4.1372,1.186,3.8035;-3.1083,.6781,2.3541; 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 Bioallethrin_S CONF208 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 1778.1006226341 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 -0.0499708346 0.000000 2.258369 0.000000 4.638221 5.614451 0.000000 3.619867 3.159124 7.410931 0.000000 3.723404 2.990711 8.011517 1.508273 0.000000 2.335962 2.403890 6.671352 1.540182 1.519841 0.000000 4.127857 3.116530 7.131678 1.516397 2.602323 2.647043 0.000000 4.548171 4.590185 8.158690 1.517086 2.608461 2.583657 2.539250 0.000000 4.750011 4.333340 9.251433 2.644870 1.493192 2.604224 3.911682 3.074892 0.000000 1.360058 1.210579 5.522878 2.628639 2.588455 1.478340 3.062223 3.864418 3.821397 0.000000 6.040202 5.443339 10.460953 3.408382 2.513239 3.803076 4.487595 3.522660 1.338269 5.045948 0.000000 1.451637 2.674115 3.595058 4.870555 4.951448 3.685549 5.073040 5.893465 6.047699 2.388543 7.336613 0.000000 7.168147 6.773890 11.700705 4.809326 3.897928 5.043854 5.967992 4.686029 2.485565 6.304167 1.506488 8.482134 0.000000 6.719866 5.768505 10.845535 3.533847 3.020949 4.418211 4.167055 3.636958 2.503648 5.573785 1.506712 7.956816 2.543264 0.000000 2.491262 3.175989 2.444502 5.246599 5.671280 4.423344 5.049428 6.227704 6.947502 3.146842 8.155860 1.531494 9.424943 8.548831 0.000000 2.386330 4.123949 3.477884 5.990407 6.055858 4.695144 6.376084 6.801257 6.956376 3.637346 8.282499 1.512263 9.281744 9.066001 2.421407 0.000000 3.388071 5.013237 2.406368 6.831012 7.108187 5.693160 7.033339 7.563016 8.099369 4.615764 9.404574 2.370319 10.456393 10.095514 2.435067 1.345947 0.000000 3.503323 4.649626 1.212596 6.537991 7.008257 5.648933 6.425108 7.344281 8.194416 4.472508 9.439386 2.416892 10.638141 9.918695 1.527207 2.318152 1.483259 0.000000 2.957726 4.781714 4.891196 6.402896 6.211545 4.946189 7.077672 7.120275 6.823537 4.148541 8.156659 2.600552 8.953527 9.148140 3.839991 1.490279 2.550568 3.777459 0.000000 4.749377 6.496401 2.992679 8.166940 8.460810 7.013313 8.432265 8.764938 9.357368 6.037804 10.668150 3.836120 11.636242 11.431255 3.863486 2.563935 1.497294 2.598578 3.200867 0.000000 5.190095 7.205277 3.875103 8.335932 8.743934 7.244045 8.740889 8.678380 9.518109 6.530665 10.791790 4.648822 11.671945 11.605019 4.727358 3.360132 2.541805 3.556091 3.699128 1.512721 0.000000 4.721874 6.869052 4.305223 7.517697 8.016308 6.508943 8.032380 7.681127 8.713863 6.030360 9.938284 4.554235 10.781230 10.753107 4.715753 3.448443 2.961595 3.842714 3.711454 2.542507 1.330211 0.000000 3.973331 2.609692 8.055444 2.183556 1.087988 2.178567 2.694644 3.504896 2.193659 2.674071 3.002200 4.974342 4.392790 3.250700 5.640644 6.221035 7.272378 7.072303 6.461639 8.690391 9.147215 8.547418 0.000000 2.436365 3.282639 6.824300 2.226209 2.235037 1.083643 3.517652 2.676306 2.782224 2.161967 3.999258 3.884248 5.014842 4.851349 4.759216 4.572457 5.590078 5.771598 4.599748 6.770385 6.809188 5.961140 3.086585 0.000000 5.204276 4.058942 8.128867 2.145838 3.085012 3.524995 1.094975 2.783375 4.166869 4.092810 4.416288 6.156430 5.872429 3.740153 6.097931 7.469393 8.121703 7.474382 8.143971 9.516366 9.799412 9.055198 3.114563 4.348243 0.000000 4.131430 3.502707 6.519921 2.161710 3.482847 3.110622 1.094907 2.796066 4.774860 3.346556 5.404240 4.972939 6.844348 5.117995 4.683770 6.199598 6.669279 5.939453 7.051856 8.010040 8.249860 7.525976 3.684216 3.818516 1.766888 0.000000 3.949712 2.411922 6.827824 2.176166 2.747898 2.818063 1.089332 3.491160 4.184475 2.766110 4.853601 4.673698 6.354907 4.571218 4.637123 6.096461 6.774617 6.108862 6.856247 8.233620 8.727031 8.166033 2.431648 3.843628 1.772172 1.770186 0.000000 5.552914 5.301003 9.061440 2.154258 3.097224 3.481786 2.794545 1.094544 3.383118 4.738689 3.415929 6.863656 4.539410 3.133472 7.124871 7.844289 8.594633 8.294264 8.183558 9.818872 9.742886 8.739074 3.856466 3.691005 2.591251 3.146500 3.794818 0.000000 4.675952 5.021161 8.574804 2.177344 2.754919 2.717634 3.492082 1.090995 2.738961 4.141815 3.212085 6.103398 4.124656 3.711998 6.651821 6.841032 7.693033 7.681795 6.935745 8.813139 8.627221 7.575070 3.802834 2.428434 3.782532 3.801519 4.333163 1.763824 0.000000 4.552054 4.883566 7.648872 2.157007 3.482244 3.046869 2.793226 1.094144 4.094711 4.102308 4.611082 5.818300 5.728826 4.686171 5.955902 6.637269 7.230303 6.938767 7.085604 8.359220 8.172928 7.131089 4.322793 3.029231 3.138159 2.603961 3.794260 1.769657 1.774228 0.000000 4.639690 4.614073 9.257861 3.339389 2.203917 2.828146 4.715288 3.679581 1.088102 3.955173 2.089682 5.930944 2.669452 3.480257 7.012005 6.642173 7.850667 8.141946 6.290015 9.016605 9.126890 8.332778 2.896027 2.669900 5.114846 5.481483 4.943505 4.163999 3.094186 4.590744 0.000000 2.065919 2.439443 4.252258 5.160529 4.971277 3.945711 5.319926 6.355382 6.046634 2.542737 7.319403 1.093554 8.451871 7.938301 2.189304 2.163987 3.091760 3.143242 2.923374 4.489089 5.472762 5.506018 4.787478 4.294404 6.355290 5.400501 4.735287 7.263526 6.564694 6.438369 5.929644 0.000000 6.965225 6.833642 11.569226 5.117729 4.115585 5.042063 6.419813 5.013483 2.622551 6.259417 2.167408 8.266873 1.091941 3.490283 9.338508 8.917349 10.131415 10.462078 8.429641 11.232174 11.227726 10.351887 4.681718 4.833369 6.491300 7.247107 6.771017 5.078175 4.283655 5.999425 2.339018 8.238827 0.000000 7.785605 7.507267 12.231106 5.179609 4.541334 5.602953 6.322039 4.740436 3.211176 6.964926 2.154155 9.157383 1.096436 2.808306 10.026117 9.927484 11.048019 11.206108 9.626899 12.193916 12.119177 11.144200 5.148162 5.492450 6.123849 7.115733 6.858287 4.438839 4.136835 5.717232 3.443225 9.226530 1.773580 0.000000 7.906902 7.282047 12.443531 5.559462 4.528535 5.809380 6.577947 5.588659 3.207212 6.960321 2.154953 9.151625 1.096320 2.812455 10.106199 10.008216 11.214427 11.373240 9.670654 12.429160 12.549144 11.712064 4.800246 5.897377 6.397868 7.530378 6.852551 5.358617 5.131753 6.659383 3.433993 9.010908 1.772664 1.757856 0.000000 7.364531 6.586514 11.392990 3.984255 3.791440 5.031048 4.601002 3.672776 3.225363 6.292362 2.151501 8.660309 2.801820 1.096195 9.183839 9.722674 10.699584 10.507048 9.816368 11.995750 12.056354 11.119842 4.184042 5.341311 4.047471 5.419576 5.192390 2.931561 3.714472 4.639033 4.122758 8.745851 3.802467 2.621234 3.158316 0.000000 6.170091 5.037621 10.063308 2.856721 2.586175 3.930544 3.200081 3.214833 2.661619 4.954562 2.173445 7.336624 3.493250 1.089961 7.784757 8.542872 9.499619 9.192646 8.788881 10.879127 11.119348 10.311783 2.673205 4.551436 2.706529 4.180440 3.575458 2.732946 3.591533 4.193147 3.743801 7.330548 4.326053 3.808728 3.814557 1.772123 0.000000 7.485322 6.319319 11.611667 4.457596 3.768063 5.252486 4.935211 4.709618 3.217493 6.279017 2.150360 8.646458 2.806666 1.096223 9.262128 9.798411 10.864038 10.676540 9.854215 12.228048 12.482344 11.683064 3.738312 5.751184 4.438825 5.942404 5.172923 4.188115 4.792784 5.752722 4.113518 8.510414 3.806896 3.161671 2.631198 1.757024 1.770795 0.000000 2.514026 3.168120 2.828248 4.615372 5.301293 4.037913 4.324080 5.469706 6.619100 2.993871 7.758229 2.174309 9.070870 8.045934 1.092399 3.107065 3.115092 2.150402 4.444394 4.461973 5.046295 4.784078 5.377191 4.391033 5.351272 3.797252 4.078388 6.332667 5.987304 5.084591 6.790151 2.957518 9.064222 9.578550 9.801482 8.585796 7.244389 8.824330 0.000000 3.226727 3.178004 2.767951 5.618181 5.972497 4.916321 5.189539 6.747077 7.326227 3.542500 8.483546 2.208626 9.809512 8.756140 1.090306 3.240437 3.231833 2.171548 4.610005 4.595574 5.626060 5.739689 5.747077 5.434477 6.169297 4.887333 4.585776 7.553383 7.267677 6.546997 7.481972 2.381177 9.793370 10.459716 10.403855 9.449592 7.926463 9.378024 1.761492 0.000000 2.660913 4.643203 5.479885 5.757121 5.551959 4.292037 6.616185 6.335192 6.023374 3.794801 7.337875 2.874810 8.065780 8.396816 4.188281 2.126077 3.245870 4.337663 1.094152 3.946777 4.115833 3.766700 5.950211 3.769976 7.648418 6.638545 6.529016 7.403719 6.039301 6.340932 5.429382 3.303035 7.511210 8.688726 8.835229 9.008863 8.115452 9.145786 4.562472 5.043228 0.000000 3.951300 5.849941 5.132455 7.367035 7.225742 5.931561 8.061344 7.974144 7.769877 5.196547 9.091820 3.526894 9.814302 10.128018 4.567357 2.152167 2.730682 4.160272 1.089981 2.823453 3.146745 3.347860 7.524657 5.486490 9.131751 7.967152 7.883263 9.054728 7.735526 7.866533 7.174387 3.899042 9.228419 10.450808 10.556861 10.757767 9.798726 10.856173 5.179780 5.362763 1.773255 0.000000 3.313099 4.715253 5.486705 6.648949 6.229089 5.143272 7.315589 7.513763 6.790675 4.268373 8.113506 2.871035 8.872840 9.132051 4.239382 2.136160 3.260528 4.360616 1.095997 3.958501 4.660974 4.789274 6.338865 4.917663 8.355477 7.427710 6.970079 8.535106 7.324511 7.617967 6.226743 2.768151 8.328053 9.641569 9.489413 9.890197 8.802886 9.737190 4.963527 4.809317 1.757203 1.780788 0.000000 5.187679 6.887791 3.865920 8.736212 8.858858 7.466894 9.085082 9.394242 9.669823 6.465893 11.000578 4.226279 11.894156 11.852957 4.519502 2.832460 2.140567 3.396805 3.055872 1.097429 2.132550 3.223078 9.048019 7.199692 10.178879 8.763881 8.825071 10.462042 9.367218 9.082617 9.238551 4.675261 11.416789 12.509086 12.645068 12.471908 11.354653 12.602128 5.253058 5.161091 3.948998 2.452934 3.618010 0.000000 5.476046 7.027094 2.580190 8.805016 9.186189 7.747208 8.907196 9.432603 10.178980 6.692504 11.477624 4.434377 12.513610 12.150643 4.113745 3.379314 2.110564 2.646407 4.209531 1.096063 2.129793 3.246341 9.355487 7.595597 9.974205 8.405483 8.667058 10.455812 9.575512 8.965585 9.910988 5.045840 12.162364 13.067476 13.296778 12.712912 11.530255 12.941110 4.711132 4.685124 4.989577 3.880225 4.880152 1.753343 0.000000 6.270905 8.280746 4.594833 9.400832 9.811330 8.312527 9.810341 9.692191 10.548038 7.615072 11.817417 5.697544 12.654887 12.656178 5.735427 4.366209 3.499712 4.462838 4.575491 2.196495 1.088236 2.087729 10.226281 7.841637 10.862627 9.293254 9.806602 10.753962 9.611454 9.156441 10.120155 6.475556 12.174689 13.084409 13.541862 13.089394 12.187051 13.540771 6.069791 6.583028 5.021020 3.852378 5.476310 2.523410 2.487789 0.000000 5.542625 7.726550 5.233833 8.034767 8.592540 7.107080 8.623414 8.005289 9.184485 6.807729 10.354166 5.541519 11.114106 11.190615 5.702439 4.477210 4.044951 4.862855 4.584035 3.519651 2.104777 1.083901 9.218422 6.452898 9.601215 8.084368 8.867749 9.038698 7.824428 7.395267 8.774608 6.510585 10.659801 11.389502 12.089463 11.470276 10.804231 12.160295 5.655274 6.742612 4.486254 4.143738 5.663322 4.118251 4.131764 2.416864 0.000000 3.724282 5.884319 4.068903 6.433680 6.950011 5.438993 6.965323 6.630655 7.683251 5.000463 8.904271 3.739211 9.795535 9.686704 3.974093 2.860717 2.656298 3.405057 3.249790 2.825493 2.115962 1.084808 7.490923 4.915962 7.989222 6.491128 7.115967 7.693862 6.555303 6.111933 7.353989 4.746519 9.414490 10.167358 10.721828 10.062897 9.230881 10.616749 3.938707 5.046360 3.138893 3.208027 4.336541 3.562400 3.604416 3.069889 1.848594 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:-.6478,.085,-.3994;.5967,-1.4604,-1.4779;-4.6595,-2.1062,.3869;2.6236,-.8193,.859;3.068,-.1513,-.4181;1.6419,.0605,.0626;2.4523,-2.326,.8717;3.0775,-.2469,2.1886;4.0118,1.0051,-.4599;.5239,-.538,-.6973;5.3314,.9284,-.2503;-1.8334,-.4238,-1.0648;6.2183,2.1429,-.3379;6.0401,-.3591,.0819;-2.3885,-1.6971,-.4199;-2.9196,.6157,-.9014;-4.0356,.0953,-.3581;-3.8288,-1.3423,-.0567;-2.6785,2.0206,-1.3363;-5.3339,.7761,-.0533;-5.3399,1.6207,1.2016;-4.3035,1.8706,1.9972;3.1202,-.8294,-1.2673;1.408,1.0146,.5201;3.4058,-2.7993,1.1282;1.72,-2.6262,1.6283;2.1245,-2.7115,-.093;4.0419,-.6785,2.4744;3.1991,.8366,2.1503;2.3547,-.4889,2.9735;3.5793,1.9736,-.7022;-1.5841,-.5748,-2.1188;5.6539,3.0465,-.5773;6.7453,2.3075,.6094;6.9893,2.0072,-1.1053;6.5659,-.2719,1.0398;5.3608,-1.2095,.1404;6.8027,-.5816,-.6734;-1.8379,-1.9425,.4912;-2.3533,-2.5703,-1.0719;-1.8296,2.4375,-.7861;-3.5473,2.657,-1.1679;-2.4114,2.052,-2.3988;-5.6397,1.4055,-.8988;-6.1051,.0036,.046;-6.3097,2.0489,1.4475;-4.414,2.4888,2.8807;-3.3167,1.4648,1.8014; 0.5971307 0.1103139 0.1046540 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= 1.24D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 8.32D-07 NBFU= 1090 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1176 1176 1176 1176 1176 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.632371178303 -965.689348880190 -0.056977701887 -965.689355504106 -0.000006623915 -965.689560968477 -0.000205464371 -965.689599274210 -0.000038305732 -965.689604154883 -0.000004880673 -965.689604562896 -0.000000408013 -965.689604623621 -0.000000060725 -965.689604627084 -0.000000003463 -965.689604627497 -0.000000000413 -965.689604627600 -0.000000000103 -965.689604628 11 9.611267441346e+02 -5.803465454808e+03 2.098598454247e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412559934 LenY= 1411060534 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. PT18282.500S Wed Oct 9 19:52:05 2024 -19.17500 -19.11500 -19.11038 -10.30533 -10.25658 -10.24809 -10.20962 -10.20580 -10.19334 -10.18986 -10.18974 -10.18592 -10.18582 -10.18368 -10.18353 -10.18109 -10.16971 -10.16970 -10.16924 -10.16840 -10.16546 -10.16321 -1.11126 -1.04122 -1.02565 -0.89162 -0.87384 -0.81666 -0.80713 -0.76711 -0.75201 -0.74019 -0.71505 -0.70120 -0.69909 -0.68676 -0.67950 -0.63432 -0.58119 -0.57090 -0.56801 -0.55908 -0.53835 -0.51519 -0.50527 -0.49173 -0.48294 -0.48016 -0.47162 -0.46830 -0.46199 -0.45837 -0.44783 -0.44471 -0.43606 -0.43504 -0.42610 -0.42342 -0.41170 -0.41045 -0.40828 -0.40014 -0.39598 -0.39429 -0.39044 -0.38827 -0.38416 -0.37957 -0.37448 -0.36418 -0.36280 -0.36029 -0.34766 -0.34402 -0.31844 -0.30100 -0.29903 -0.28877 -0.27262 -0.26768 -0.25351 -0.24477 -0.05854 -0.01382 -0.00982 -0.00591 -0.00142 0.00100 0.00825 0.00976 0.01319 0.02068 0.02448 0.02629 0.03097 0.03487 0.03668 0.03876 0.04456 0.04559 0.04864 0.05347 0.05714 0.05828 0.05881 0.06608 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4.56939 4.57555 4.58829 4.60175 4.61549 4.62820 4.63443 4.64627 4.65468 4.65673 4.66219 4.68074 4.69162 4.70007 4.71220 4.72394 4.72861 4.74834 4.75607 4.76136 4.76545 4.78060 4.79264 4.80162 4.81146 4.83163 4.84209 4.84619 4.88198 4.90571 4.93395 4.96324 4.97266 4.98350 4.99957 5.02485 5.09723 5.11656 5.12046 5.12685 5.14318 5.18696 5.21964 5.25040 5.28564 5.30740 5.33282 5.37345 5.39016 5.40583 5.42897 5.45209 5.47286 5.48811 5.49989 5.53296 5.54584 5.56019 5.56402 5.58070 5.58708 5.60605 5.61984 5.63328 5.64452 5.68449 5.68932 5.71666 5.72862 5.74005 5.75152 5.75599 5.76764 5.77322 5.77819 5.78590 5.79007 5.80886 5.81015 5.81384 5.82798 5.84561 5.85135 5.85669 5.86349 5.87146 5.90645 5.93267 6.01098 6.03406 6.08817 6.12129 6.16425 6.18325 6.34387 6.36812 6.45563 6.59649 6.64717 6.68710 6.95326 7.07416 7.10374 7.12438 7.15267 7.17011 7.18063 7.19634 7.19885 7.21998 7.22114 7.24841 7.25774 7.26831 7.27995 7.28051 7.29179 7.29343 7.29882 7.32653 7.33159 7.35143 7.36167 7.36398 7.38888 7.40064 7.41383 7.43166 7.44633 7.45494 7.46532 7.47363 7.47967 7.48797 7.49640 7.57531 7.57811 7.59727 7.60294 7.62282 7.63005 7.63901 7.64847 7.68117 7.69513 7.70833 7.71210 7.74294 7.75992 7.76948 7.77839 7.78641 7.80178 7.82100 7.83321 7.84718 7.87094 7.91016 7.92202 7.94349 7.95261 7.98922 8.02713 8.03796 8.05146 8.05521 8.06718 8.08089 8.08817 8.10078 8.10472 8.12265 8.13246 8.13482 8.14710 8.16233 8.18136 8.21005 8.24448 8.26787 8.30907 8.33125 8.36434 8.39629 8.44094 8.45247 8.48179 8.57184 8.60529 8.62661 8.66028 8.69629 8.75097 8.76556 8.86349 9.05952 9.30703 14.41505 14.44234 14.45846 14.46486 14.47338 14.49649 14.59651 14.69561 14.70667 14.81804 14.83864 14.98146 15.05700 15.09072 15.24384 24.14414 24.20297 24.22851 24.33187 24.43205 24.43675 24.44413 24.50717 24.51871 24.55105 24.56799 24.65266 24.67197 24.74670 25.11682 25.16314 25.69548 25.74427 25.77662 50.26034 50.45458 50.51775 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 -0.470300 -0.722293 -0.792383 0.682252 0.084428 -0.394949 -0.450859 -0.470597 -0.644904 0.301237 0.470334 0.219857 -0.494690 -0.618626 -0.000819 0.217165 0.608230 -0.033934 -0.520834 -0.288752 -0.225065 -0.410495 0.137369 0.113809 0.143192 0.143609 0.178842 0.137234 0.139839 0.140457 0.124108 0.146756 0.128967 0.154552 0.156163 0.157739 0.174589 0.152013 0.195320 0.160227 0.177292 0.145552 0.163005 0.162901 0.161364 0.129853 0.148067 0.183178 -0.00000 2.9230 3.6205 -0.2263 4.6587 -132.7521 -139.7886 -135.1893 -13.7773 10.0548 -1.6625 3.1579 -3.8786 0.7207 -13.7773 10.0548 -1.6625 100.5069 5.9624 -4.9406 25.0698 79.8617 -27.3140 -10.1974 4.4974 -3.4035 -13.4933 -11686.5033 -1756.3041 -1019.2265 -401.0551 114.3075 -27.5477 6.1867 20.2099 5.4750 -2418.2772 -2178.6857 -446.2288 59.3782 23.8944 -13.6871 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES24 APULGAR 2024-10-09T00:00:00.000 0 Single Point Bioallethrin_S CONF208 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6896046 RMSD=5.231e-09 Dipole=1.1837391,1.3267442,0.4448334 Quadrupole=2.340676,-1.1648025,-1.1758735,-12.51223,2.5039942,-1.5663118 PG=C01 [X(C19H26O3)] 0 -0.5603998339 0.2856495929 -0.3337494006 0 0.6015995455 -0.7003694681 -2.0004084771 0 -4.5977108641 -1.9975812387 -0.3251539414 0 2.7297194717 -1.083061263 0.302789119 0 3.1445569498 0.0418417511 -0.6123011021 0 1.7432812006 0.0537620731 -0.0239124856 0 2.5186527123 -2.463280566 -0.2887390146 0 3.2475667968 -1.1043018898 1.728598861 0 4.11687148 1.1064168623 -0.2238329337 0 0.5823976705 -0.173840001 -0.9104999023 0 5.4406888914 0.9385615267 -0.1223620995 0 -1.7829707227 0.1023158348 -1.0946428066 0 6.3560681295 2.075493172 0.2504281312 0 6.1263467185 -0.3795654914 -0.3725554918 0 -2.3478439594 -1.3178598304 -0.9972171974 0 -2.8340704257 0.9961786952 -0.4756611518 0 -3.9428803934 0.3106257062 -0.1408031643 0 -3.7637581401 -1.1273042809 -0.4575536795 0 -2.5716204353 2.4542312123 -0.3140035211 0 -5.21028345 0.82136819 0.4713419377 0 -5.1473294223 1.0835093722 1.9598457469 0 -4.0759844118 0.9788846264 2.7413415682 0 3.1471590588 -0.2334161284 -1.6648903862 0 1.5520863173 0.7420009733 0.7909823017 0 3.4678966832 -3.0090892387 -0.2889290127 0 1.8069610128 -3.0379017753 0.3130314309 0 2.145278329 -2.4206628641 -1.3111960788 0 4.2098967005 -1.6240162818 1.7715542615 0 3.3967094695 -0.0998180403 2.1273944526 0 2.5479692138 -1.6373503979 2.3794237028 0 3.7017884657 2.0940011858 -0.0331781734 0 -1.5767775158 0.3900137138 -2.1293289229 0 5.8077171011 3.0038175171 0.4232268198 0 6.9218859765 1.8361372757 1.1585745174 0 7.0943613602 2.2557535162 -0.539728392 0 6.6892993844 -0.6939298797 0.5139562157 0 5.4270835006 -1.1738556315 -0.6336074565 0 6.8543908532 -0.2834153617 -1.1864423035 0 -1.7708269175 -1.9173545463 -0.2894083779 0 -2.3602238612 -1.8512700357 -1.9480523687 0 -1.6921064631 2.6036194837 0.3194849739 0 -3.4162002313 2.9756571507 0.1363946871 0 -2.3430939293 2.9118547975 -1.2833152725 0 -5.5300819847 1.7427356486 -0.0318091866 0 -5.9977800086 0.0825594811 0.2832867688 0 -6.0955444351 1.3841731456 2.4011482247 0 -4.1371508508 1.185963496 3.8035180618 0 -3.1083190642 0.6781382112 2.3540635845