Gaussian 16 GINC-HAMILTON33 APULGAR Optimization Bioallethrin_S CONF108 water 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 scrf=(smd,Solvent=Water) 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:-.578,-.1399,-.8153;.5101,1.8129,-.9947;-5.0197,-1.2147,-1.0826;2.8925,-.1798,-1.629;3.0419,.3933,-.2517;1.7222,-.2264,-.6599;2.8773,.7674,-2.8026;3.5296,-1.5093,-1.9514;3.8387,-.2735,.7998;.5253,.6126,-.8412;4.8596,.2583,1.479;-1.866,.4675,-.9689;5.5746,-.5362,2.5305;5.3904,1.6447,1.2775;-2.7949,-.4799,-1.7142;-2.5133,.6695,.3791;-3.7258,.0963,.4396;-3.997,-.6149,-.8123;-1.8277,1.4355,1.446;-4.6838,.0859,1.5794;-4.4999,-1.0654,2.5255;-3.5376,-1.9789,2.48;3.0366,1.4781,-.2243;1.5155,-1.2116,-.2563;2.525,1.7642,-2.5465;3.8898,.873,-3.1967;2.2507,.3825,-3.6096;3.046,-1.9636,-2.8181;4.5855,-1.376,-2.1951;3.4654,-2.2199,-1.1285;3.5588,-1.2975,1.0304;-1.7686,1.4241,-1.4864;6.6346,-.6449,2.287;5.5318,-.0317,3.4992;5.1522,-1.5336,2.6513;4.865,2.2106,.5106;5.3422,2.2154,2.2083;6.4457,1.6082,.9951;-2.3383,-1.462,-1.8553;-3.0836,-.111,-2.6985;-.9126,.9269,1.7583;-2.4529,1.5597,2.3278;-1.5333,2.4234,1.0873;-4.6122,1.0178,2.1473;-5.7089,.0615,1.198;-5.2417,-1.1226,3.3161;-3.4916,-2.7709,3.2161;-2.767,-1.9806,1.7181; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6501000/Gau-193936.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6501000/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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 CONF108 water 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 1.3358 1.4323 1.2101 1.216 1.4993 1.5202 1.5082 1.5091 1.5141 1.4782 1.0851 1.4728 1.0846 1.0878 1.0915 1.0919 1.0915 1.0918 1.0892 1.3366 1.0863 1.4993 1.4981 1.5218 1.509 1.0919 1.0931 1.0931 1.0898 1.0883 1.0929 1.093 1.5089 1.0922 1.0901 1.3425 1.4816 1.4651 1.4889 1.0926 1.088 1.0914 1.5015 1.0937 1.094 1.3276 1.0856 1.0823 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 120.1139 118.4054 119.404 120.4994 115.7368 113.0363 122.3254 113.8791 118.4888 114.3088 115.8298 121.9865 114.3156 120.5539 115.9484 114.1043 113.2999 109.4116 111.0698 107.2676 108.1286 107.4302 110.4428 110.3887 112.859 107.5841 107.5948 107.7743 126.4203 115.9325 117.6467 123.4279 110.3579 126.2142 120.6484 124.7803 114.571 109.7193 110.2836 110.0104 105.0075 111.5808 110.1397 111.0363 110.9979 112.2067 106.3323 108.0284 107.9938 113.8936 110.6688 110.2412 107.8936 107.5419 106.264 104.4366 111.5847 113.1458 109.2578 111.0428 107.3618 111.7502 120.9342 127.312 109.6277 128.2152 122.111 125.5373 125.81 108.6527 110.6512 112.1349 110.8617 107.6229 106.8188 108.546 114.1359 110.4507 109.6434 108.5512 108.5032 105.1513 126.4959 114.5553 118.9478 120.73 122.7255 116.5442 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.2285 179.8176 146.1346 -98.6683 23.0168 -142.2663 5.2998 2.3651 149.9312 1.62 145.7719 -140.3898 3.7622 -26.583 93.0492 -148.519 43.6944 163.3267 -78.2416 -173.3555 -53.7233 64.7085 158.8305 -82.3208 38.3506 90.0474 -151.1039 -30.4325 -54.7607 64.088 -175.2406 135.5205 -9.0347 -6.5803 -151.1356 123.7318 -56.0029 -164.7949 15.4704 -23.2536 157.0117 127.2381 -52.7142 -162.1437 17.904 -16.9824 163.0653 179.5856 -0.6393 -0.6837 179.0914 120.2948 -121.6493 -0.713 -59.502 58.5539 179.4901 0.0925 121.8475 -120.8855 179.8797 -58.3653 58.9017 125.5625 7.6512 -113.555 7.0494 -110.8619 127.9319 -112.2505 129.8382 8.632 -124.8442 55.7952 -6.7123 173.9272 113.5473 -65.8132 174.4959 -5.4793 -66.0104 114.0143 52.2244 -127.7508 3.3262 -179.1336 -177.3634 0.1768 -64.3362 175.4922 53.9933 116.4105 -3.7611 -125.2599 -178.469 1.5061 3.8126 -176.2122 -89.3789 33.2482 148.6708 87.8855 -149.4873 -34.0647 4.8353 -175.5458 -118.8222 60.7968 127.4101 -52.971 179.7565 -0.442 0.1526 179.954 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1788.5550819203 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= 1.40D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.33D-07 NBFU= 639 Berny optimization. local minimum Step number 17 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00150 0.00186 0.00304 0.00651 0.00671 0.00733 0.00775 0.00849 0.00950 0.01026 0.01149 0.01299 0.01321 0.01461 0.01723 0.01732 0.01837 0.02045 0.02079 0.02350 0.02552 0.02665 0.02815 0.03044 0.03049 0.03291 0.03955 0.04340 0.04444 0.04779 0.04885 0.05532 0.05563 0.05622 0.05696 0.05894 0.05930 0.06310 0.06499 0.06913 0.07062 0.07226 0.07365 0.07441 0.07461 0.07601 0.08376 0.09438 0.09772 0.10090 0.10412 0.12376 0.13519 0.14350 0.15289 0.15510 0.15936 0.15965 0.15988 0.15993 0.15997 0.16000 0.16000 0.16000 0.16001 0.16001 0.16004 0.16017 0.16024 0.16032 0.16044 0.16135 0.16174 0.16344 0.18345 0.18524 0.21508 0.21945 0.22534 0.22964 0.23010 0.24062 0.24684 0.24895 0.24996 0.25052 0.25226 0.26014 0.26538 0.28174 0.28973 0.29537 0.30254 0.31281 0.31518 0.31911 0.31934 0.32477 0.32958 0.33098 0.33736 0.34361 0.34401 0.34442 0.34455 0.34466 0.34476 0.34499 0.34515 0.34540 0.34588 0.34614 0.34626 0.34640 0.34664 0.34767 0.34797 0.34845 0.34903 0.35006 0.35056 0.35119 0.35233 0.35288 0.35362 0.35440 0.35445 0.35664 0.35689 0.35803 0.38070 0.42222 0.54596 0.58038 0.59701 0.61422 0.95142 0.97774 -3.53965379e-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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-3.06613 -1.54050 0.60329 2.62287 1.56202 -2.57737 -0.55780 0.07788 -3.06803 -2.08169 1.05559 2.20353 -0.94238 3.13814 -0.00254 0.00105 -3.13963 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.000987 0.000245 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.166903e-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 1.3581 1.456 1.2194 1.229 1.5076 1.5365 1.5161 1.5174 1.5377 1.4793 1.0837 1.4713 1.0827 1.0895 1.0946 1.0949 1.0943 1.0949 1.0906 1.3431 1.0869 1.5078 1.5064 1.5266 1.5151 1.0904 1.0966 1.0967 1.0924 1.0899 1.0964 1.0964 1.5158 1.0929 1.0909 1.3507 1.4858 1.468 1.4969 1.0953 1.0898 1.0949 1.5112 1.0954 1.0961 1.3319 1.0882 1.0849 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 118.8604 118.0853 120.1453 119.9737 115.555 113.0017 123.6656 113.1882 119.0195 112.3877 116.1102 122.2986 114.9049 119.2193 116.6136 114.1572 112.5274 109.2392 110.5822 108.1643 108.3735 107.8153 109.9388 109.9381 112.8184 107.8679 107.982 108.1474 126.7913 115.6425 117.5656 122.9473 110.563 126.4893 120.7429 125.1068 114.1503 109.7936 110.4057 108.4927 105.2302 112.4583 110.4443 110.6563 110.6239 112.1647 106.4404 108.3752 108.3741 113.8374 110.1281 110.0637 108.1125 108.0081 106.3936 104.0915 110.8322 113.8362 108.7945 110.9924 108.1849 111.489 120.58 127.928 109.5673 128.317 122.0848 125.0533 126.0743 108.8724 109.9453 112.1566 110.1736 108.5051 106.6093 109.2816 114.6159 110.2454 108.9047 108.5605 108.2934 105.8412 126.3545 114.3427 119.3024 120.9787 122.0932 116.9281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1.3826 178.4051 147.3306 -97.0895 24.0683 -142.4522 6.9276 2.8409 152.2207 -0.4516 145.3692 -141.3269 4.4939 -29.3974 90.7493 -150.7479 41.1429 161.2897 -80.2076 -177.0602 -56.9134 61.5893 157.946 -83.4477 37.3544 88.4427 -152.951 -32.1489 -55.1281 63.4783 -175.7196 133.3537 -10.2306 -7.2544 -150.8386 142.914 -37.3744 -144.855 34.8566 -5.6593 174.0524 132.9658 -47.2558 -157.5167 22.2617 -13.0857 166.6927 179.8457 -0.2219 0.139 -179.9286 120.9853 -121.3007 -0.1698 -58.954 58.76 179.8908 -0.2716 121.3238 -121.6838 179.6646 -58.74 58.2525 127.2998 10.497 -111.7223 8.4816 -108.3211 129.4595 -111.8008 131.3965 9.1771 -126.0841 54.4986 -7.6766 172.9061 113.926 -65.4914 173.0873 -6.9562 -68.7 111.2565 50.2263 -129.8173 3.3344 -178.6785 -177.3016 0.6855 -59.0241 -179.8436 58.1879 121.6633 0.8438 -121.1247 -177.5817 2.4624 4.2823 -175.6736 -88.2575 34.5738 150.2857 89.5038 -147.6649 -31.953 4.4581 -175.7889 -119.2773 60.4758 126.2489 -53.9981 179.803 -0.1451 0.061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0486641697 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.578,-.1399,-.8153;.5101,1.8129,-.9947;-5.0197,-1.2147,-1.0826;2.8925,-.1798,-1.629;3.0419,.3933,-.2517;1.7222,-.2264,-.6599;2.8773,.7674,-2.8026;3.5296,-1.5093,-1.9514;3.8387,-.2735,.7998;.5253,.6126,-.8412;4.8596,.2583,1.479;-1.866,.4675,-.9689;5.5745,-.5362,2.5305;5.3904,1.6447,1.2775;-2.7949,-.4799,-1.7142;-2.5133,.6695,.3791;-3.7258,.0963,.4396;-3.997,-.6149,-.8123;-1.8277,1.4355,1.446;-4.6838,.0859,1.5794;-4.4999,-1.0654,2.5255;-3.5376,-1.9789,2.48;3.0366,1.4781,-.2243;1.5155,-1.2116,-.2563;2.525,1.7642,-2.5465;3.8898,.873,-3.1967;2.2507,.3825,-3.6097;3.046,-1.9636,-2.8181;4.5855,-1.376,-2.1951;3.4654,-2.2199,-1.1285;3.5588,-1.2975,1.0304;-1.7686,1.4241,-1.4864;6.6346,-.6449,2.287;5.5318,-.0317,3.4992;5.1522,-1.5336,2.6513;4.865,2.2107,.5106;5.3422,2.2154,2.2083;6.4457,1.6082,.9951;-2.3383,-1.462,-1.8552;-3.0836,-.111,-2.6985;-.9126,.9269,1.7583;-2.4529,1.5597,2.3278;-1.5333,2.4234,1.0873;-4.6122,1.0178,2.1473;-5.7089,.0615,1.198;-5.2417,-1.1226,3.3161;-3.4916,-2.7709,3.2161;-2.767,-1.9806,1.7181; 0.000000 2.242673 0.000000 4.577673 6.304951 0.000000 3.564803 3.169970 7.998199 0.000000 3.702102 2.996165 8.262264 1.499315 0.000000 2.307001 2.395733 6.826974 1.520174 1.514075 0.000000 4.088019 3.156734 8.321620 1.508233 2.583440 2.629258 0.000000 4.476378 4.590097 8.598301 1.509071 2.597485 2.565259 2.516615 0.000000 4.704587 4.318840 9.104913 2.608324 1.478225 2.571517 3.871047 3.031833 0.000000 1.335762 1.210117 5.843294 2.617659 2.593994 1.472817 3.066452 3.841971 3.802152 0.000000 5.915254 5.239691 10.311768 3.704306 2.513529 3.828047 4.745648 4.081864 1.336624 4.929031 0.000000 1.432312 2.730649 3.576108 4.847416 4.960560 3.667645 5.094210 5.829649 6.018349 2.399082 7.160328 0.000000 7.014593 6.602507 11.213922 4.962049 3.875385 5.011537 6.116849 5.021575 2.465242 6.179188 1.499255 8.283389 0.000000 6.571602 5.385916 11.050588 4.244547 3.069132 4.550858 4.871537 4.882199 2.513053 5.405814 1.498124 7.686806 2.521917 0.000000 2.416279 4.086300 2.426558 5.695928 6.080286 4.645390 5.908880 6.412091 7.096980 3.602735 8.326694 1.521826 9.384449 8.970129 0.000000 2.413926 3.512193 3.459603 5.828891 5.597692 4.452089 6.260285 6.833333 6.435337 3.274942 7.465857 1.508973 8.455476 8.014127 2.404628 0.000000 3.396948 4.790288 2.389593 6.939518 6.809389 5.567164 7.386709 7.806105 7.582055 4.469770 8.649642 2.362378 9.553422 9.284633 2.416074 1.342542 0.000000 3.451852 5.122664 1.216000 6.951338 7.132806 5.734362 7.288938 7.664637 8.007058 4.686042 9.189813 2.395319 10.138754 9.879071 1.508861 2.295766 1.465146 0.000000 3.026108 3.400761 4.858605 5.860517 5.261349 4.449575 6.374532 6.993946 5.953706 3.383078 6.790296 2.602027 7.736765 7.223151 3.819829 1.481571 2.531570 3.742967 0.000000 4.758481 6.048584 2.981730 8.231917 7.945685 6.793267 8.765666 9.081339 8.565601 5.768137 9.545536 3.818362 10.321110 10.198567 3.838691 2.548051 1.488944 2.585117 3.161703 0.000000 5.234379 6.765858 3.648446 8.525931 8.168201 7.040246 9.282853 9.203924 8.552011 6.277183 9.510435 4.636676 10.088336 10.330559 4.607014 3.400570 2.509937 3.405365 3.815813 1.501501 0.000000 4.795807 6.544842 3.933550 7.840046 7.508611 6.371457 8.752088 8.354800 7.755039 5.852620 8.747602 4.546916 9.225783 9.710074 4.515456 3.532301 2.916327 3.593086 3.956118 2.527491 1.327597 0.000000 4.004010 2.662390 8.537588 2.177764 1.085130 2.196042 2.679130 3.485743 2.181842 2.726878 2.777252 5.060674 4.252968 2.797101 6.329257 5.640794 6.933938 7.361880 5.143281 8.049577 8.416019 7.904663 0.000000 2.417326 3.271588 6.587168 2.201143 2.214906 1.084580 3.500679 2.649271 2.718940 2.156443 4.044194 3.842061 4.969740 5.052306 4.608701 4.491454 5.446630 5.572466 4.591536 6.594263 6.629065 5.797371 3.090179 0.000000 4.031232 2.543594 8.242423 2.180788 2.722581 2.857564 1.087757 3.475450 4.132252 2.869266 4.891129 4.842522 6.353488 4.779905 5.833495 5.927972 7.125327 7.155657 5.915570 8.473814 9.114827 8.719529 2.394957 3.888317 0.000000 5.163125 4.141720 9.391773 2.135545 3.101915 3.513137 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0.4423569 0.1288850 0.1126975 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= 651 651 651 651 651 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= 1.66D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.50D-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= 655 653 654 655 655 MxSgAt= 48 MxSgA2= 48. 1 2.00525572e+00 8.73329143e-01 -3.45048553e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001596252 -0.012268666 0.000449512 0.000093082 0.015885958 -0.002610056 -0.015575005 -0.009544887 -0.005205668 0.003224500 -0.000821300 -0.006189151 0.004848639 0.005011171 0.005270592 -0.007706992 -0.003819695 0.003152240 0.000110084 0.003128009 -0.002969671 0.001209183 -0.004407072 -0.000624122 -0.002066732 -0.001855701 -0.000157477 0.010694883 -0.006231679 0.002079903 0.000897471 0.000361069 0.001403934 -0.008084563 0.004826961 -0.002250078 0.001456709 -0.002394153 0.002412702 0.000388905 0.003512276 -0.001380015 0.000744148 -0.001642280 -0.005394550 0.003338387 0.004034659 0.002246452 -0.003839504 -0.000879221 -0.000776077 0.010729219 0.007226929 0.004311156 0.000355473 0.001728401 0.003054784 -0.002212339 0.002590756 0.000734800 -0.002228158 -0.000211433 0.002455415 0.002720112 -0.003440293 0.000270569 -0.001099496 -0.000453582 -0.000577979 -0.001273823 0.001035329 -0.000390110 -0.001674437 0.000954653 0.001715277 0.002245143 -0.000310702 -0.000518766 -0.001438450 -0.001183425 -0.001297429 -0.001256854 -0.000374266 -0.001822824 0.002019673 0.000877032 -0.000437607 -0.000094786 -0.000439991 0.001220469 -0.000172034 -0.000701468 -0.000268738 0.002324769 -0.000398534 0.000699971 0.002364144 0.000251432 -0.000774219 -0.000132719 0.001563502 0.001937708 -0.000879403 -0.001714022 -0.000021778 -0.000994513 0.000258363 -0.001092556 -0.000089265 0.000782082 0.002285054 0.002315897 -0.000483678 -0.000375224 0.000667688 -0.000301667 0.000984682 -0.001180208 0.000246287 -0.000661507 0.002127138 -0.001281003 -0.000958382 -0.001173846 -0.000210489 0.001077484 0.000939360 0.001388252 -0.001660565 0.000492558 0.001112545 0.000696519 -0.001053567 -0.000794189 -0.001464873 -0.001379935 0.000111159 0.001300727 0.000151685 -0.001426738 0.001360343 0.000744034 0.000703309 -0.001240871 0.015885958 0.003475557 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.639303225700 -965.639303615357 -0.000000389657 -965.639303618044 -0.000000002687 -965.639303619420 -0.000000001376 -965.639303619491 -0.000000000071 -965.639303619489 0.000000000002 -965.639303619514 -0.000000000025 -965.639303619420 0.000000000094 -965.639303619 8 9.613183916680e+02 -5.813853850185e+03 2.103568541186e+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) PT134073.299S 2024-10-10T01:02:48.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.172207 -0.352305 -0.448171 0.382366 0.437161 0.058943 -0.604594 -0.619405 -0.043471 -0.493551 0.010298 -0.792125 -0.638931 -0.785067 -0.614939 0.542781 1.326042 -0.049358 -0.611921 -0.934713 0.026985 -0.477126 0.171064 0.185884 0.158646 0.159974 0.158494 0.160743 0.156233 0.151656 0.142015 0.234202 0.158692 0.156866 0.149052 0.148868 0.161483 0.163375 0.229875 0.223512 0.202714 0.177350 0.197533 0.191168 0.187462 0.164119 0.158346 0.159570 -0.00000 -19.17636 -19.12161 -19.12098 -10.31399 -10.26713 -10.24381 -10.20850 -10.19872 -10.18744 -10.18595 -10.18470 -10.17851 -10.17837 -10.17789 -10.17609 -10.16834 -10.16111 -10.15945 -10.15643 -10.15567 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2.70949 2.72964 2.73262 2.74003 2.74676 2.75911 2.76554 2.76948 2.77815 2.78430 2.79570 2.80873 2.82717 2.83905 2.84516 2.85896 2.85972 2.87544 2.87796 2.88399 2.88616 2.89130 2.90626 2.92011 2.92457 2.93409 2.95017 2.95896 2.96425 2.97528 2.98610 2.99817 3.01528 3.04138 3.05711 3.07929 3.08678 3.09122 3.11114 3.11746 3.12944 3.15216 3.16260 3.17166 3.18402 3.19186 3.21438 3.22007 3.23851 3.25415 3.26751 3.29539 3.31217 3.34376 3.35988 3.36611 3.37371 3.45995 3.50709 3.52892 3.54695 3.58253 3.61526 3.65481 3.66404 3.68144 3.70282 3.76003 3.76926 3.78031 3.80243 3.81533 3.82015 3.83209 3.83617 3.84271 3.84635 3.85464 3.85820 3.87072 3.89283 3.92767 3.99250 4.05131 4.09942 4.15143 4.16979 4.21217 4.26238 4.28128 4.30504 4.31362 4.40832 4.45011 4.53751 4.57348 4.59714 5.07301 5.10685 5.13633 5.21407 5.29561 5.38976 5.65754 5.73502 5.90505 23.65228 23.69926 23.78192 23.80899 23.83072 23.85745 23.88460 23.89031 23.90883 23.94246 23.94862 23.97611 23.99474 23.99842 23.99926 24.02818 24.19933 24.24792 24.27284 49.92778 50.01761 50.02336 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 0.136254 -0.342185 -0.452883 0.340269 0.599371 0.035264 -0.583587 -0.595568 -0.283057 -0.581056 0.191063 -0.678156 -0.643998 -0.791896 -0.635032 0.509601 1.327850 -0.033379 -0.630709 -0.973238 0.025709 -0.485395 0.167152 0.188266 0.156403 0.161793 0.159110 0.163089 0.160257 0.153772 0.139530 0.236178 0.160613 0.158392 0.151219 0.153510 0.164131 0.165184 0.233122 0.222934 0.203090 0.179929 0.201364 0.193177 0.187137 0.165545 0.159982 0.159877 -0.00000 2.17786674e+00 9.88511051e-01 -2.97847165e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.5356 2.5125 -0.7571 6.1261 -157.5711 -127.7269 -135.8207 -11.1082 17.6674 -3.2582 -17.1982 12.6460 4.5522 -11.1082 17.6674 -3.2582 245.7535 -11.7164 7.3147 3.8887 96.0603 -81.5557 4.9670 9.8578 -3.1200 -14.7728 -11212.7927 -2528.0843 -999.9703 -434.2053 368.6860 -1.0326 -5.5105 33.4886 -8.9057 -2011.8967 -1882.0197 -590.2095 29.7042 20.2749 -3.7296 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6393036 1.939E-9 4.68E-6 -11.9680519,1.6124689,10.355583,-13.9592181,-7.0095557,2.7843311 C01 [X(C19H26O3)] 2.2114164 0.4429926 0.8499209 0.000006879 0.000011795 -0.000002607 -0.000001954 0.000010235 0.000002358 -0.000002854 -0.000001997 0.000000382 0.000004395 -0.000023681 -0.000001469 -0.000003142 0.000007796 0.000001127 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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:-.5426,-.256,-.928;.5661,1.7012,-1.1978;-5.096,-1.0956,-.9219;2.9797,-.2473,-1.8319;3.105,.2949,-.4307;1.7815,-.3492,-.8755;2.9503,.7423,-2.9802;3.6367,-1.5644,-2.2009;3.8988,-.3578,.6333;.5852,.4948,-1.0213;4.6306,.2523,1.5799;-1.8366,.4061,-1.0124;5.3882,-.5519,2.6061;4.7828,1.7433,1.7305;-2.8496,-.5218,-1.6782;-2.3877,.6674,.3745;-3.6314,.1599,.5164;-4.0135,-.5547,-.7077;-1.5852,1.4123,1.3787;-4.5299,.2259,1.7119;-4.3451,-.9015,2.7011;-3.4254,-1.8629,2.6399;3.0428,1.3758,-.3843;1.5781,-1.3456,-.5041;2.5236,1.7026,-2.6928;3.9718,.9149,-3.3338;2.3689,.343,-3.8176;3.1457,-1.9929,-3.0799;4.6896,-1.3991,-2.4514;3.5902,-2.3,-1.3971;3.8739,-1.4444,.6392;-1.7108,1.3434,-1.5551;6.4607,-.3285,2.5578;5.062,-.2899,3.6198;5.2538,-1.6272,2.4683;4.2379,2.3194,.9827;4.4382,2.0595,2.7221;5.8414,2.0217,1.6675;-2.4449,-1.5322,-1.777;-3.1727,-.1865,-2.6647;-.6393,.8915,1.562;-2.1107,1.5192,2.3274;-1.3268,2.4046,.9948;-4.3922,1.177,2.2375;-5.5723,.2192,1.3734;-5.0485,-.8894,3.5313;-3.3694,-2.6316,3.4034;-2.7006,-1.9173,1.8333; Gaussian 16 GINC-HAMILTON33 APULGAR Optimization Bioallethrin_S CONF108 water 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 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Optimization Bioallethrin_S CONF108 water 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 1.3581 1.456 1.2194 1.229 1.5076 1.5365 1.5161 1.5174 1.5377 1.4793 1.0837 1.4713 1.0827 1.0895 1.0946 1.0949 1.0943 1.0949 1.0906 1.3431 1.0869 1.5078 1.5064 1.5266 1.5151 1.0904 1.0966 1.0967 1.0924 1.0899 1.0964 1.0964 1.5158 1.0929 1.0909 1.3507 1.4858 1.468 1.4969 1.0953 1.0898 1.0949 1.5112 1.0954 1.0961 1.3319 1.0882 1.0849 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 48 118.8604 118.0853 120.1453 119.9737 115.555 113.0017 123.6656 113.1882 119.0195 112.3877 116.1102 122.2986 114.9049 119.2193 116.6136 114.1572 112.5274 109.2392 110.5822 108.1643 108.3735 107.8153 109.9388 109.9381 112.8184 107.8679 107.982 108.1474 126.7913 115.6425 117.5656 122.9473 110.563 126.4893 120.7429 125.1068 114.1503 109.7936 110.4057 108.4927 105.2302 112.4583 110.4443 110.6563 110.6239 112.1647 106.4404 108.3752 108.3741 113.8374 110.1281 110.0637 108.1125 108.0081 106.3936 104.0915 110.8322 113.8362 108.7945 110.9924 108.1849 111.489 120.58 127.928 109.5673 128.317 122.0848 125.0533 126.0743 108.8724 109.9453 112.1566 110.1736 108.5051 106.6093 109.2816 114.6159 110.2454 108.9047 108.5605 108.2934 105.8412 126.3545 114.3427 119.3024 120.9787 122.0932 116.9281 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -1.3826 178.4051 147.3306 -97.0895 24.0683 -142.4522 6.9276 2.8409 152.2207 -0.4516 145.3692 -141.3269 4.4939 -29.3974 90.7493 -150.7479 41.1429 161.2897 -80.2076 -177.0602 -56.9134 61.5893 157.946 -83.4477 37.3544 88.4427 -152.951 -32.1489 -55.1281 63.4783 -175.7196 133.3537 -10.2306 -7.2544 -150.8386 142.914 -37.3744 -144.855 34.8566 -5.6593 174.0524 132.9658 -47.2558 -157.5167 22.2617 -13.0857 166.6927 179.8457 -0.2219 0.139 -179.9286 120.9853 -121.3007 -0.1698 -58.954 58.76 179.8908 -0.2716 121.3238 -121.6838 179.6646 -58.74 58.2525 127.2998 10.497 -111.7223 8.4816 -108.3211 129.4595 -111.8008 131.3965 9.1771 -126.0841 54.4986 -7.6766 172.9061 113.926 -65.4914 173.0873 -6.9562 -68.7 111.2565 50.2263 -129.8173 3.3344 -178.6785 -177.3016 0.6855 -59.0241 -179.8436 58.1879 121.6633 0.8438 -121.1247 -177.5817 2.4624 4.2823 -175.6736 -88.2575 34.5738 150.2857 89.5038 -147.6649 -31.953 4.4581 -175.7889 -119.2773 60.4758 126.2489 -53.9981 179.803 -0.1451 0.061 -179.8871 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00089 0.00110 0.00134 0.00151 0.00169 0.00231 0.00245 0.00278 0.00320 0.00326 0.00613 0.00801 0.01256 0.01365 0.01500 0.01835 0.01898 0.01933 0.01955 0.02088 0.02126 0.02425 0.02527 0.02864 0.03038 0.03151 0.03502 0.03664 0.03858 0.03979 0.04371 0.04419 0.04531 0.04551 0.04614 0.04649 0.04818 0.05269 0.05386 0.05446 0.05555 0.05562 0.05759 0.05878 0.06038 0.06292 0.06433 0.06644 0.06730 0.08453 0.08811 0.09623 0.10245 0.11094 0.11889 0.11977 0.12054 0.12107 0.12172 0.12276 0.12439 0.13064 0.13164 0.13383 0.13621 0.13913 0.13971 0.14095 0.14257 0.14399 0.14634 0.14738 0.14951 0.15608 0.15961 0.17049 0.17067 0.17845 0.18138 0.18686 0.18931 0.19568 0.20403 0.20575 0.21156 0.21871 0.22280 0.22962 0.23230 0.23401 0.25589 0.26078 0.27029 0.27855 0.28443 0.30025 0.31027 0.31530 0.31655 0.31816 0.31827 0.32314 0.32339 0.32427 0.32437 0.32574 0.32803 0.32820 0.32910 0.33001 0.33234 0.33399 0.33565 0.33589 0.33745 0.33981 0.34052 0.34224 0.34284 0.34455 0.34496 0.34669 0.34763 0.34802 0.34886 0.35109 0.35136 0.35579 0.35699 0.35953 0.38347 0.38438 0.46068 0.53701 0.61121 0.61850 0.73192 0.78075 Angle between quadratic step and forces= 78.30 degrees. 1 2 0.00041281 0.00000007 0.00000005 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 2.56637 2.75149 2.30427 2.32244 2.84899 2.90351 2.86507 2.86751 2.90579 2.79548 2.04786 2.78034 2.04594 2.05881 2.06853 2.06902 2.06788 2.06902 2.06096 2.53809 2.05388 2.84941 2.84663 2.88479 2.86305 2.06047 2.07226 2.07239 2.06436 2.05965 2.07187 2.07181 2.86442 2.06534 2.06152 2.55249 2.80770 2.77417 2.82876 2.06980 2.05934 2.06911 2.85570 2.07005 2.07131 2.51696 2.05635 2.05023 2.05183 2.07451 2.06098 2.09693 2.09394 2.01682 1.97225 2.15837 1.97551 2.07728 1.96153 2.02651 2.13451 2.00547 2.08077 2.03529 1.99242 1.96397 1.90658 1.93002 1.88782 1.89147 1.88173 1.91879 1.91878 1.96905 1.88265 1.88464 1.88753 2.21293 2.01834 2.05191 2.14584 1.92969 2.20765 2.10736 2.18353 1.99230 1.91626 1.92694 1.89356 1.83661 1.96277 1.92762 1.93132 1.93075 1.95764 1.85774 1.89150 1.89148 1.98684 1.92210 1.92097 1.88692 1.88510 1.85692 1.81674 1.93439 1.98682 1.89882 1.93718 1.88818 1.94585 2.10452 2.23276 1.91231 2.23955 2.13078 2.18259 2.20041 1.90018 1.91891 1.95750 1.92289 1.89377 1.86068 1.90732 2.00042 1.92415 1.90075 1.89474 1.89008 1.84728 2.20530 1.99566 2.08222 2.11148 2.13093 2.04078 -0.02413 3.11376 2.57140 -1.69453 0.42007 -2.48626 0.12091 0.04958 2.65675 -0.00788 2.53717 -2.46662 0.07843 -0.51308 1.58387 -2.63105 0.71808 2.81504 -1.39989 -3.09028 -0.99333 1.07494 2.75668 -1.45644 0.65196 1.54362 -2.66950 -0.56110 -0.96217 1.10790 -3.06689 2.32746 -0.17856 -0.12661 -2.63263 2.49432 -0.65231 -2.52820 0.60836 -0.09877 3.03779 2.32069 -0.82477 -2.74918 0.38854 -0.22839 2.90934 3.13890 -0.00387 0.00243 -3.14035 2.11159 -2.11710 -0.00296 -1.02894 1.02555 3.13969 -0.00474 2.11750 -2.12378 3.13574 -1.02521 1.01670 2.22180 0.18321 -1.94992 0.14803 -1.89056 2.25949 -1.95129 2.29330 0.16017 -2.20058 0.95118 -0.13398 3.01778 1.98838 -1.14304 3.02094 -0.12141 -1.19904 1.94179 0.87661 -2.26574 0.05820 -3.11853 -3.09450 0.01196 -1.03016 -3.13886 1.01557 2.12342 0.01473 -2.11403 -3.09939 0.04298 0.07474 -3.06608 -1.54038 0.60343 2.62298 1.56214 -2.57724 -0.55768 0.07781 -3.06810 -2.08178 1.05550 2.20346 -0.94244 3.13815 -0.00253 0.00107 -3.13962 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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-0.00034 -0.00031 -0.00034 -0.00036 -0.00034 0.00015 0.00014 0.00017 0.00017 0.00015 0.00014 -0.00002 -0.00002 -0.00001 -0.00001 2.56631 2.75149 2.30429 2.32244 2.84901 2.90352 2.86509 2.86748 2.90575 2.79548 2.04785 2.78034 2.04595 2.05880 2.06853 2.06902 2.06788 2.06902 2.06096 2.53809 2.05388 2.84941 2.84664 2.88479 2.86307 2.06046 2.07225 2.07238 2.06435 2.05965 2.07186 2.07181 2.86441 2.06533 2.06153 2.55249 2.80770 2.77415 2.82876 2.06980 2.05934 2.06910 2.85570 2.07004 2.07130 2.51695 2.05635 2.05023 2.05182 2.07452 2.06087 2.09699 2.09393 2.01685 1.97227 2.15834 1.97550 2.07726 1.96156 2.02652 2.13458 2.00544 2.08083 2.03527 1.99237 1.96397 1.90658 1.93001 1.88783 1.89148 1.88173 1.91879 1.91879 1.96905 1.88265 1.88465 1.88753 2.21291 2.01834 2.05192 2.14583 1.92971 2.20764 2.10737 2.18351 1.99230 1.91624 1.92691 1.89355 1.83662 1.96279 1.92764 1.93131 1.93075 1.95764 1.85774 1.89151 1.89149 1.98682 1.92210 1.92096 1.88693 1.88510 1.85693 1.81675 1.93446 1.98674 1.89892 1.93708 1.88818 1.94585 2.10450 2.23278 1.91232 2.23955 2.13077 2.18258 2.20040 1.90020 1.91891 1.95750 1.92288 1.89377 1.86069 1.90733 2.00041 1.92413 1.90075 1.89474 1.89007 1.84730 2.20529 1.99565 2.08224 2.11148 2.13092 2.04079 -0.02421 3.11363 2.57143 -1.69453 0.42008 -2.48624 0.12090 0.04956 2.65670 -0.00770 2.53732 -2.46652 0.07849 -0.51360 1.58337 -2.63157 0.71749 2.81446 -1.40048 -3.09078 -0.99382 1.07443 2.75638 -1.45673 0.65166 1.54332 -2.66980 -0.56141 -0.96253 1.10753 -3.06726 2.32742 -0.17855 -0.12670 -2.63267 2.49420 -0.65243 -2.52833 0.60823 -0.09886 3.03770 2.32046 -0.82504 -2.74934 0.38834 -0.22859 2.90910 3.13890 -0.00390 0.00243 -3.14038 2.11161 -2.11708 -0.00295 -1.02890 1.02560 3.13973 -0.00460 2.11764 -2.12363 3.13585 -1.02509 1.01682 2.22143 0.18267 -1.95045 0.14771 -1.89105 2.25901 -1.95167 2.29276 0.15964 -2.20033 0.95139 -0.13376 3.01796 1.98865 -1.14281 3.02131 -0.12107 -1.19854 1.94226 0.87712 -2.26526 0.05819 -3.11856 -3.09446 0.01198 -1.03003 -3.13873 1.01570 2.12351 0.01481 -2.11394 -3.09963 0.04276 0.07452 -3.06627 -1.54070 0.60309 2.62267 1.56179 -2.57760 -0.55802 0.07796 -3.06795 -2.08161 1.05567 2.20361 -0.94230 3.13813 -0.00256 0.00105 -3.13964 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000002 0.001674 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.565125e-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 1.3581 1.456 1.2194 1.229 1.5076 1.5365 1.5161 1.5174 1.5377 1.4793 1.0837 1.4713 1.0827 1.0895 1.0946 1.0949 1.0943 1.0949 1.0906 1.3431 1.0869 1.5078 1.5064 1.5266 1.5151 1.0904 1.0966 1.0967 1.0924 1.0899 1.0964 1.0964 1.5158 1.0929 1.0909 1.3507 1.4858 1.468 1.4969 1.0953 1.0898 1.0949 1.5112 1.0954 1.0961 1.3319 1.0882 1.0849 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 48 118.8604 118.0853 120.1453 119.9737 115.555 113.0017 123.6656 113.1882 119.0195 112.3877 116.1102 122.2986 114.9049 119.2193 116.6136 114.1572 112.5274 109.2392 110.5822 108.1643 108.3735 107.8153 109.9388 109.9381 112.8184 107.8679 107.982 108.1474 126.7913 115.6425 117.5656 122.9473 110.563 126.4893 120.7429 125.1068 114.1503 109.7936 110.4057 108.4927 105.2302 112.4583 110.4443 110.6563 110.6239 112.1647 106.4404 108.3752 108.3741 113.8374 110.1281 110.0637 108.1125 108.0081 106.3936 104.0915 110.8322 113.8362 108.7945 110.9924 108.1849 111.489 120.58 127.928 109.5673 128.317 122.0848 125.0533 126.0743 108.8724 109.9453 112.1566 110.1736 108.5051 106.6093 109.2816 114.6159 110.2454 108.9047 108.5605 108.2934 105.8412 126.3545 114.3427 119.3024 120.9787 122.0932 116.9281 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -1.3826 178.4051 147.3306 -97.0895 24.0683 -142.4522 6.9276 2.8409 152.2207 -0.4516 145.3692 -141.3269 4.4939 -29.3974 90.7493 -150.7479 41.1429 161.2897 -80.2076 -177.0602 -56.9134 61.5893 157.946 -83.4477 37.3544 88.4427 -152.951 -32.1489 -55.1281 63.4783 -175.7196 133.3537 -10.2306 -7.2544 -150.8386 142.914 -37.3744 -144.855 34.8566 -5.6593 174.0524 132.9658 -47.2558 -157.5167 22.2617 -13.0857 166.6927 179.8457 -0.2219 0.139 -179.9286 120.9853 -121.3007 -0.1698 -58.954 58.76 179.8908 -0.2716 121.3238 -121.6838 179.6646 -58.74 58.2525 127.2998 10.497 -111.7223 8.4816 -108.3211 129.4595 -111.8008 131.3965 9.1771 -126.0841 54.4986 -7.6766 172.9061 113.926 -65.4914 173.0873 -6.9562 -68.7 111.2565 50.2263 -129.8173 3.3344 -178.6785 -177.3016 0.6855 -59.0241 -179.8436 58.1879 121.6633 0.8438 -121.1247 -177.5817 2.4624 4.2823 -175.6736 -88.2575 34.5738 150.2857 89.5038 -147.6649 -31.953 4.4581 -175.7889 -119.2773 60.4758 126.2489 -53.9981 179.803 -0.1451 0.061 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1783.3597721165 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 -0.0484560321 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.265492 0.000000 4.630249 6.321221 0.000000 3.636415 3.166099 8.171040 0.000000 3.722290 3.001997 8.332572 1.507621 0.000000 2.326512 2.405263 6.918073 1.536474 1.537680 0.000000 4.172293 3.127442 8.506369 1.516131 2.593023 2.643302 0.000000 4.560481 4.593329 8.838326 1.517420 2.621682 2.583565 2.529659 0.000000 4.708935 4.324299 9.158105 2.633227 1.479302 2.599948 3.894457 3.091409 0.000000 1.358063 1.219366 5.900526 2.634629 2.595753 1.471292 3.080898 3.865608 3.800613 0.000000 5.771499 5.131833 10.133325 3.823016 2.524305 3.809039 4.884472 4.310759 1.343102 4.815670 0.000000 1.456024 2.735790 3.589879 4.929033 4.976943 3.698620 5.186488 5.937330 6.015567 2.423470 6.969147 0.000000 6.910256 6.542074 11.075282 5.058587 3.892615 5.017103 6.230944 5.215378 2.479516 6.109202 1.507841 8.136892 0.000000 6.278889 5.133917 10.615374 4.461373 3.095747 4.491993 5.152678 5.264040 2.529858 5.172112 1.506371 7.288895 2.530081 0.000000 2.440444 4.103571 2.438816 5.837798 6.138420 4.703287 6.077166 6.590276 7.135197 3.641835 8.195630 1.526564 9.285329 8.660438 0.000000 2.440019 3.502221 3.481925 5.874843 5.563867 4.469695 6.305042 6.921435 6.374847 3.288818 7.133200 1.515059 8.181162 7.376478 2.416807 0.000000 3.435136 4.788820 2.406290 7.027580 6.803953 5.612112 7.475557 7.948663 7.548893 4.500731 8.330688 2.370475 9.285793 8.647513 2.427396 1.350720 0.000000 3.490719 5.128508 1.228981 7.089666 7.174349 5.801052 7.439139 7.859651 8.027580 4.727370 8.978056 2.398906 9.968614 9.412775 1.515783 2.303855 1.468029 0.000000 3.031775 3.368960 4.889649 5.822445 5.149812 4.418092 6.326123 6.995893 5.810683 3.363468 6.326373 2.606395 7.347990 6.386290 3.832027 1.485770 2.549327 3.757528 0.000000 4.806231 6.050719 3.000618 8.317200 7.930078 6.845328 8.845046 9.230756 8.517452 5.805754 9.161473 3.835079 9.988599 9.435482 3.856815 2.563671 1.496913 2.594298 3.192115 0.000000 5.295955 6.789366 3.705121 8.638861 8.169713 7.115702 9.391637 9.390348 8.516747 6.333629 9.118817 4.668281 9.740078 9.552823 4.643215 3.421440 2.531570 3.442463 3.836627 1.511169 0.000000 4.860325 6.584990 4.008234 7.976995 7.531969 6.462272 8.889405 8.567081 7.741852 5.920152 8.396255 4.583837 8.910635 9.011458 4.558044 3.551210 2.939883 3.641919 3.962812 2.538476 1.331916 0.000000 3.976627 2.627149 8.522811 2.175751 1.083679 2.192750 2.673661 3.506775 2.184887 2.687341 2.764363 5.014356 4.261374 2.763104 6.324223 5.528858 6.843596 7.322783 4.952604 7.941144 8.323944 7.840459 0.000000 2.421640 3.284603 6.691910 2.221248 2.242359 1.082663 3.517574 2.676663 2.766786 2.154212 4.026702 3.871335 4.981985 4.980470 4.654228 4.533423 5.517868 5.650954 4.599806 6.684880 6.749515 5.931894 3.092918 0.000000 4.043716 2.463065 8.308100 2.179744 2.727007 2.839567 1.089474 3.486313 4.147206 2.830138 4.979885 4.849295 6.431723 4.966965 5.903236 5.882187 7.110711 7.195064 5.791655 8.445845 9.113428 8.748716 2.388615 3.869898 0.000000 5.247648 4.096266 9.596066 2.142558 3.092513 3.526812 1.094619 2.746404 4.166869 4.122208 5.001805 6.275727 6.280166 5.195282 7.164905 7.365812 8.555808 8.533475 7.303095 9.910145 10.435062 9.905496 3.126497 4.341295 1.768811 0.000000 4.145451 3.458039 8.135093 2.159756 3.466268 3.078929 1.094879 2.803421 4.758347 3.320163 5.852934 5.055593 7.154082 6.210369 5.705896 6.348504 7.404062 7.156240 6.616635 8.842010 9.440364 8.951999 3.648063 3.802102 1.771358 1.769266 0.000000 4.609816 4.882942 8.566675 2.152323 3.500597 3.069512 2.744022 1.094275 4.126546 4.120971 5.381456 5.903615 6.279840 6.307111 6.330239 7.044713 7.968451 7.677844 7.338690 9.316531 9.524905 8.712721 4.315722 3.083971 3.767511 3.033567 2.569866 0.000000 5.568047 5.309164 9.909130 2.152768 3.076391 3.470287 2.809019 1.094879 3.350345 4.741121 4.356868 6.922506 5.175366 5.231828 7.629365 7.895858 8.970921 8.916152 7.870697 10.245600 10.412654 9.591129 3.832151 3.671003 3.790927 2.578541 3.207393 1.769578 0.000000 4.634373 5.019418 8.782174 2.185314 2.811253 2.710889 3.488752 1.090614 2.826618 4.120916 4.057028 6.076239 4.723841 5.249093 6.686657 6.904979 7.865307 7.831792 6.947755 9.054303 9.039934 8.105934 3.851927 2.399282 4.340256 3.772595 3.786292 1.767411 1.769753 0.000000 4.834644 4.920463 9.111479 2.887708 2.182015 2.805716 4.328319 2.852472 1.086868 4.163328 2.082370 6.225918 2.637888 3.489793 7.171264 6.613444 7.675818 8.050907 6.205644 8.635040 8.491145 7.580112 3.113178 2.566621 4.777983 4.621748 5.032161 3.829204 3.196736 2.226889 0.000000 2.077494 2.332338 4.220137 4.960612 5.055204 3.939888 4.911013 6.121072 6.257065 2.505327 7.157685 1.090352 8.444113 7.288437 2.188830 2.153674 3.062756 3.102115 2.937298 4.457460 5.485845 5.551358 4.895778 4.376342 4.399215 5.969817 4.771096 6.086148 7.020692 6.434243 6.616304 0.000000 7.823174 7.278095 12.093607 5.602949 4.536598 5.803732 6.643676 5.669873 3.204349 6.928866 2.154686 9.062629 1.096592 2.791497 10.230475 9.168047 10.308045 10.973771 8.316100 11.036995 10.821982 10.004813 4.821050 5.852299 6.869862 6.515516 7.605215 6.748587 5.419878 5.269544 3.408479 9.299690 0.000000 7.217680 6.883802 11.156239 5.835973 4.536368 5.565371 7.006020 6.126690 3.205785 6.495936 2.154331 8.338593 1.096659 2.789564 9.524471 8.182071 9.241617 10.057918 7.218381 9.793322 9.471628 8.687352 4.783772 5.500776 7.089599 7.140946 7.935249 7.173484 6.182954 5.601457 3.410068 8.678557 1.756669 0.000000 6.856606 6.818569 10.903929 5.056369 4.088528 4.987109 6.372275 4.941648 2.610453 6.202889 2.170210 8.156182 1.092411 3.482343 9.169531 8.248757 9.270921 9.854966 7.562951 9.986305 9.629185 8.684130 4.695064 4.735500 6.721470 6.462965 7.191400 5.946437 4.957153 4.261618 2.298490 8.574225 1.775147 1.775188 0.000000 5.756431 4.314967 10.119890 4.011596 2.716599 4.075394 4.455301 5.057756 2.721187 4.548332 2.187270 6.673884 3.493289 1.089922 8.086120 6.855472 8.173506 8.899618 5.906595 9.043646 9.327124 8.886151 2.046286 4.766320 4.102265 4.547090 5.517460 6.024493 5.081861 5.236670 3.796967 6.540617 3.799140 3.800263 4.337606 0.000000 6.594906 5.521484 10.683386 5.309139 3.851153 5.079673 6.038578 6.165292 3.240033 5.595231 2.146598 7.486856 2.781293 1.096385 8.895910 7.351316 8.578526 9.488320 6.205194 9.209128 9.269007 8.787942 3.473325 5.493950 5.754443 6.180738 7.070754 7.194181 6.228230 6.057456 4.115159 7.524394 3.133777 2.591330 3.784421 1.770024 0.000000 7.258034 6.011752 11.664016 5.057922 3.856405 5.345164 5.621001 5.717051 3.241145 6.098196 2.145765 8.291147 2.776590 1.096357 9.653786 8.439403 9.722345 10.459321 7.457118 10.525627 10.647910 10.094957 3.529693 5.850626 5.488302 5.452832 6.705373 6.776547 5.476661 5.756452 4.116043 8.238932 2.588341 3.124470 3.781601 1.768832 1.755724 0.000000 2.442995 4.456032 2.819686 5.574973 5.995980 4.480418 5.977377 6.096377 6.887027 3.723086 8.032189 2.170621 9.029373 8.675869 1.092933 3.077390 3.087191 2.135313 4.400921 4.428366 4.905368 4.536464 6.364839 4.223683 5.999015 7.041669 5.554512 5.758796 7.167523 6.095514 6.765553 2.976114 9.977402 9.328535 8.792100 8.192093 8.973218 9.651747 0.000000 3.152543 4.437759 2.750145 6.208825 6.680702 5.269872 6.201072 6.962836 7.804655 4.157754 8.893906 2.206012 10.060024 9.291491 1.090908 3.253013 3.232674 2.161586 4.628829 4.600743 5.538816 5.568930 6.802495 5.346228 6.001403 7.259733 5.684924 6.584603 7.958130 7.197913 7.883710 2.389366 10.958891 10.359340 9.971425 8.631348 9.591018 10.241941 1.768834 0.000000 2.743433 3.118511 5.475484 5.090435 4.283275 3.652565 5.791284 6.202780 4.797710 2.886254 5.308585 2.880419 6.285219 5.491184 4.169146 2.125425 3.252851 4.316047 1.095292 3.949920 4.271473 4.063319 4.192942 3.767023 5.363285 6.725430 6.187890 6.647784 7.053497 6.068792 5.164980 3.326952 7.272547 6.175316 6.472539 5.114824 5.337671 6.579317 4.503709 5.044363 0.000000 4.025964 4.430046 5.129090 6.806797 6.025729 5.375788 7.374809 7.940163 6.519813 4.419441 6.899959 3.531091 7.784623 6.922916 4.555950 2.148571 2.727629 4.139284 1.089757 2.811379 3.315421 3.642051 5.825180 5.461889 6.834632 8.331313 7.694867 8.318860 8.808984 7.807573 6.888303 3.906992 8.771321 7.509340 8.009732 6.538566 6.582951 7.995199 5.125339 5.381349 1.773389 0.000000 3.375102 2.980798 5.489329 5.793844 5.111116 4.554486 6.071010 7.113463 5.921922 3.371642 6.361292 2.878021 7.511881 6.189142 4.245930 2.128011 3.252538 4.344481 1.094924 3.939653 4.790873 5.032124 4.696151 4.974922 5.377358 7.002176 6.408361 7.479607 7.908363 7.213280 6.479889 2.788460 8.399893 7.414008 7.856926 5.565320 6.028037 7.209825 4.942857 4.849076 1.756168 1.781698 0.000000 5.185904 6.054745 3.955015 8.540086 8.006532 7.080567 9.018026 9.574796 8.583130 5.988297 9.093869 4.205604 9.938832 9.206382 4.538535 2.783607 2.139052 3.437518 2.944792 1.095421 2.130119 3.215232 7.886207 7.037372 8.509451 10.053010 9.114334 9.754082 10.540457 9.434915 8.817864 4.647682 10.961480 9.666605 10.047990 8.795273 8.887528 10.284125 5.219987 5.232426 3.823847 2.308727 3.528144 0.000000 5.551693 6.818175 2.687778 9.144916 8.863220 7.711024 9.584519 10.038077 9.517578 6.612599 10.205127 4.436538 11.056566 10.472787 4.156317 3.367595 2.122581 2.712952 4.161825 1.096088 2.127171 3.247847 8.868397 7.556666 9.180303 10.664507 9.488141 10.036403 11.070521 9.898177 9.619713 4.975077 12.103604 10.880909 11.036942 10.040109 10.267224 11.558892 4.772205 4.714843 4.982214 3.818773 4.790002 1.748388 0.000000 6.371101 7.784578 4.458272 9.676217 9.142214 8.146250 10.442392 10.428155 9.420014 7.374414 9.939686 5.713181 10.483071 10.335821 5.666556 4.412425 3.492719 4.376418 4.682565 2.196221 1.088174 2.092082 9.270027 7.772083 10.138769 11.478291 10.513959 10.586346 11.440470 10.045188 9.395875 6.480554 11.563933 10.128622 10.383286 10.150327 9.967364 11.425312 5.947331 6.511867 5.146943 3.985186 5.579996 2.524925 2.481988 0.000000 5.691741 7.445263 4.903997 8.567651 8.073567 7.074615 9.595414 9.035045 8.103755 6.707588 8.697235 5.574625 9.036366 9.401948 5.526700 4.584922 4.024381 4.650811 4.861688 3.517545 2.106813 1.084934 8.457102 6.434303 9.522384 10.576402 9.691175 9.213426 10.037207 8.461089 7.843210 6.567962 10.131624 8.753161 8.731725 9.393752 9.133926 10.464408 5.375897 6.545222 4.822445 4.468897 5.944522 4.112324 4.135371 2.422998 0.000000 3.878359 5.740350 3.742228 6.963349 6.612421 5.466755 7.885123 7.520625 6.886539 4.976285 7.649703 3.773890 8.239544 8.331369 3.781522 2.984359 2.629615 3.168116 3.540760 2.820280 2.118869 1.085779 6.982042 4.908916 7.802589 8.901690 7.920886 7.636987 8.558160 7.082032 6.698786 4.805456 9.326229 8.130035 7.984997 8.174066 8.219909 9.407850 3.639735 4.842569 3.494492 3.521569 4.611867 3.549592 3.608756 3.074515 1.850125 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:-.606,-.9842,.2143;.6431,-1.1774,-1.6658;-5.196,-1.2667,.7538;2.9592,-1.6652,.4371;3.0313,-.2571,-.0968;1.6991,-.7863,.4596;3.0668,-2.8098,-.5514;3.5504,-1.9966,1.7947;3.7123,.8524,.6057;.5722,-1.0041,-.4609;4.4215,1.8452,.0441;-1.846,-1.1475,-.531;5.0589,2.9142,.8953;4.6612,2.0099,-1.434;-2.8737,-1.8786,.329;-2.4649,.2029,-.829;-3.7456,.2649,-.4041;-4.096,-.9832,.2848;-1.6801,1.2581,-1.5206;-4.7112,1.4018,-.5298;-4.6632,2.3969,.6064;-3.8063,2.3903,1.6261;3.0372,-.2111,-1.1795;1.408,-.4317,1.4402;2.6866,-2.5465,-1.5378;4.1175,-3.098,-.6564;2.5143,-3.6833,-.1904;3.0886,-2.9061,2.1909;4.6256,-2.18,1.699;3.4054,-1.1998,2.5251;3.616,.8531,1.6883;-1.6253,-1.6781,-1.4576;6.1446,2.934,.7427;4.6874,3.9063,.6117;4.8633,2.7646,1.9596;4.2032,1.2314,-2.0439;4.2763,2.979,-1.7729;5.7375,2.0144,-1.6423;-2.5306,-1.9552,1.3639;-3.1115,-2.8824,-.0259;-.7837,1.4986,-.939;-2.2561,2.1722,-1.6624;-1.3337,.8944,-2.4935;-4.5449,1.9382,-1.4704;-5.7286,.9985,-.5912;-5.415,3.1814,.5477;-3.8488,3.1533,2.3962;-3.0373,1.6306,1.7285; 0.4423569 0.1288850 0.1126975 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= 1.66D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.50D-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= 655 653 654 655 655 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639303619485 -965.639303619 1 9.613183908980e+02 -5.813853851838e+03 2.103568543609e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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. 14900 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= 750000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.54D+02 6.04D+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= 3.94D+01 1.37D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.70D-01 6.92D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.16D-03 3.10D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.75D-06 1.12D-04. 114 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.88D-09 4.46D-06. 34 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 6.71D-12 1.78D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 7.93D-15 7.39D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 871 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 344.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 390.221 29.920 330.489 -17.851 -17.534 311.546 383.373 29.811 319.380 -20.653 -18.856 318.440 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT103380S 2024-10-10T08:13:02.000 -19.17636 -19.12161 -19.12098 -10.31399 -10.26714 -10.24381 -10.20850 -10.19872 -10.18744 -10.18595 -10.18470 -10.17851 -10.17837 -10.17789 -10.17609 -10.16834 -10.16111 -10.15945 -10.15643 -10.15567 -10.15507 -10.15470 -1.11406 -1.04993 -1.03045 -0.88507 -0.87299 -0.80671 -0.80314 -0.76306 -0.74593 -0.73289 -0.70980 -0.69010 -0.68628 -0.68060 -0.67212 -0.63155 -0.58035 -0.56794 -0.56093 -0.55522 -0.53580 -0.51608 -0.50095 -0.49189 -0.48121 -0.47711 -0.46753 -0.46510 -0.45499 -0.45181 -0.43901 -0.42983 -0.42726 -0.42399 -0.42047 -0.41702 -0.40755 -0.39788 -0.39701 -0.39279 -0.39022 -0.38343 -0.37854 -0.37848 -0.37473 -0.37202 -0.36734 -0.36310 -0.36036 -0.35134 -0.34822 -0.32743 -0.31975 -0.31428 -0.29682 -0.28174 -0.27096 -0.26714 -0.26374 -0.22740 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3.80243 3.81533 3.82015 3.83209 3.83617 3.84271 3.84635 3.85464 3.85820 3.87072 3.89283 3.92767 3.99250 4.05131 4.09942 4.15143 4.16979 4.21217 4.26238 4.28128 4.30504 4.31362 4.40832 4.45011 4.53751 4.57348 4.59714 5.07301 5.10685 5.13633 5.21407 5.29561 5.38976 5.65754 5.73502 5.90505 23.65228 23.69926 23.78192 23.80899 23.83072 23.85745 23.88460 23.89031 23.90883 23.94246 23.94862 23.97611 23.99474 23.99842 23.99926 24.02818 24.19933 24.24792 24.27284 49.92778 50.01761 50.02336 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 0.136254 -0.342185 -0.452883 0.340269 0.599371 0.035265 -0.583587 -0.595568 -0.283057 -0.581056 0.191063 -0.678156 -0.643998 -0.791896 -0.635032 0.509601 1.327850 -0.033379 -0.630709 -0.973237 0.025710 -0.485396 0.167152 0.188266 0.156403 0.161793 0.159110 0.163089 0.160257 0.153772 0.139530 0.236178 0.160613 0.158392 0.151219 0.153510 0.164131 0.165184 0.233122 0.222934 0.203090 0.179929 0.201364 0.193177 0.187137 0.165545 0.159982 0.159877 -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 0.136254 -0.342185 -0.452883 0.340269 0.766523 0.223531 -0.106282 -0.118449 -0.143527 -0.581056 0.191063 -0.441978 -0.173773 -0.309071 -0.178976 0.509601 1.327850 -0.033379 -0.046327 -0.592923 0.191254 -0.165536 0.00000 2.17786644e+00 9.88510994e-01 -2.97847239e-01 3.90221436e+02 2.99199726e+01 3.30489309e+02 -1.78506485e+01 -1.75343068e+01 3.11546432e+02 -0.0008 0.0005 0.0009 1.9485 2.7333 6.1615 13.8439 23.9973 26.1562 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 13.3956 23.6838 25.9831 33.8293 43.6108 61.7014 84.2743 90.8038 103.8788 120.2415 126.8332 140.4186 145.5209 148.8729 156.7600 184.3153 193.9998 215.5198 235.3254 250.1892 278.3975 290.0201 297.3434 306.9034 323.3940 339.5718 359.0523 376.2281 401.6419 436.2546 442.3878 467.1791 496.8566 514.9791 523.5388 547.2073 557.5554 576.5926 608.1243 638.6143 654.9152 707.2766 743.3572 763.1531 781.9522 832.3632 838.0412 859.9332 880.2989 900.6581 907.8358 919.5969 942.8834 958.1380 968.4122 976.0139 979.9976 989.8588 1004.2132 1011.9077 1028.6684 1033.1984 1044.6338 1050.4431 1060.4321 1062.4311 1079.2137 1085.3580 1098.1167 1098.6584 1112.1058 1126.6650 1157.0877 1170.6586 1186.0937 1210.1110 1211.4622 1237.6352 1259.6309 1276.8645 1314.7177 1314.9676 1323.9112 1334.6062 1350.2895 1365.5036 1373.1852 1396.4881 1405.5617 1407.3826 1410.7851 1412.5998 1418.0286 1427.5216 1435.5750 1450.8680 1453.2868 1456.9296 1457.4992 1471.7403 1472.1843 1472.9062 1475.7006 1478.6859 1480.7702 1488.9194 1498.7925 1650.7200 1682.8271 1688.1810 1699.5004 1713.3729 3003.1999 3011.5292 3020.2990 3024.1919 3024.5239 3027.1823 3045.9012 3050.1890 3053.0834 3066.7960 3073.5863 3075.2013 3077.3582 3094.1890 3097.5329 3113.4745 3117.1736 3118.3543 3123.1583 3125.7760 3127.9420 3136.6457 3139.2077 3164.5151 3177.2202 3209.5716 4.5126 3.9208 3.9798 4.4777 3.1462 4.3967 3.8469 3.7411 3.6114 2.3461 1.9522 2.5053 1.0409 1.3396 2.6801 1.6191 1.2756 2.2173 1.7340 1.6750 3.3411 3.0923 2.2926 3.2497 3.3712 4.1823 3.0625 4.0336 2.5345 3.2948 2.4837 2.4846 3.4238 2.9347 2.3554 3.3693 1.3449 3.8548 3.4196 4.3888 4.0723 4.4984 3.5150 4.0157 4.5667 3.5635 3.5434 2.6899 1.6191 2.6690 2.5522 3.3572 1.3770 1.7837 1.4015 1.8960 1.4894 1.7051 2.0142 1.2858 1.1833 1.8373 2.2063 1.8676 2.3954 1.7551 1.6800 1.9442 1.6119 1.4416 2.0551 1.9385 2.3553 2.5891 1.3667 1.9721 2.2308 1.3162 2.5039 1.6342 1.8715 1.3160 1.9422 1.8000 1.3893 1.3510 1.7809 1.3256 1.3088 1.5060 1.4103 1.2619 1.2425 1.1103 1.1963 1.6380 1.0546 1.0450 1.1906 1.0824 1.0420 1.0437 1.0739 1.0554 1.1003 1.0593 1.2603 9.8107 11.0057 4.6446 9.5331 6.1769 1.0380 1.0413 1.0388 1.0388 1.0597 1.0395 1.0999 1.0994 1.1004 1.0617 1.1020 1.0987 1.1016 1.1005 1.0861 1.0993 1.1019 1.0966 1.0602 1.0978 1.1007 1.0904 1.0880 1.0875 1.0882 1.1156 0.0005 0.0013 0.0016 0.0030 0.0035 0.0099 0.0161 0.0182 0.0230 0.0200 0.0185 0.0291 0.0130 0.0175 0.0388 0.0324 0.0283 0.0607 0.0566 0.0618 0.1526 0.1532 0.1194 0.1803 0.2077 0.2841 0.2326 0.3364 0.2409 0.3695 0.2864 0.3195 0.4980 0.4586 0.3804 0.5944 0.2463 0.7551 0.7451 1.0546 1.0291 1.3258 1.1444 1.3780 1.6452 1.4546 1.4662 1.1720 0.7392 1.2756 1.2393 1.6727 0.7213 0.9648 0.7744 1.0641 0.8428 0.9843 1.1967 0.7757 0.7377 1.1556 1.4186 1.2142 1.5871 1.1672 1.1529 1.3494 1.1452 1.0252 1.4976 1.4498 1.8579 2.0906 1.1328 1.7014 1.9290 1.1878 2.3407 1.5698 1.9059 1.3407 2.0057 1.8890 1.4924 1.4842 1.9785 1.5231 1.5234 1.7575 1.6539 1.4836 1.4720 1.3330 1.4526 2.0316 1.3123 1.3068 1.4901 1.3814 1.3305 1.3341 1.3778 1.3597 1.4214 1.3836 1.6681 15.7506 18.3631 7.7990 16.2229 10.6837 5.5160 5.5643 5.5830 5.5978 5.7116 5.6126 6.0121 6.0265 6.0435 5.8836 6.1340 6.1216 6.1467 6.2078 6.1397 6.2787 6.3085 6.2825 6.0929 6.3197 6.3451 6.3210 6.3172 6.4162 6.4723 6.7712 0.3443 0.8056 1.4270 4.9311 2.3850 2.5238 2.9714 6.9501 3.3936 0.4353 0.4197 2.5194 0.4049 0.2813 3.0477 1.9176 2.3342 0.8636 6.8547 2.5053 1.2484 9.1446 5.8928 5.0168 5.7436 17.9807 3.1975 6.2419 2.0527 7.8702 1.8041 6.5214 4.8423 14.6983 8.5134 16.2930 31.5440 2.7868 8.6678 20.9812 4.5434 2.8710 29.6546 29.9390 30.2148 18.2157 30.4763 6.0234 103.3988 22.3765 1.7948 48.2695 108.0177 15.3056 1.1858 13.9562 24.0459 18.3692 178.5890 4.3859 26.6229 38.8399 71.9722 27.6051 12.6590 17.6210 32.7286 150.0941 5.0423 27.1452 64.9123 409.1901 478.5772 135.3882 19.9773 55.5580 85.0628 35.6208 42.0508 5.4152 55.4330 5.5726 45.4404 26.5084 31.1542 52.6152 39.9924 91.4760 6.9664 91.0393 36.5784 16.4134 5.0305 13.5089 10.6346 74.4294 38.4195 0.3460 28.4792 32.6304 28.0029 7.5065 10.0309 2.7902 9.8269 30.2683 9.1598 1210.4566 707.1407 12.1818 90.7296 23.9068 52.0324 83.1801 27.6488 92.6720 26.2031 7.2504 27.5881 49.3253 10.5241 6.4086 24.4997 8.3768 80.3835 45.9019 8.8320 29.3676 9.1389 40.1610 16.8497 20.0602 19.7820 20.0886 23.3681 11.8921 8.6120 17.4850 -0.01 -0.08 -0.01 -0.01 -0.08 -0.00 0.00 0.08 0.06 0.02 -0.02 -0.03 -0.04 -0.00 0.00 -0.02 -0.08 -0.00 0.07 0.01 -0.06 0.04 -0.03 -0.04 -0.09 0.01 0.03 -0.01 -0.08 -0.00 -0.14 0.06 0.05 -0.02 -0.06 -0.01 -0.19 0.07 0.07 -0.16 0.10 0.05 -0.04 -0.02 -0.00 0.02 -0.05 -0.02 0.03 0.01 0.00 0.00 0.03 0.03 0.05 -0.08 -0.05 0.08 0.05 0.01 0.19 0.09 -0.02 0.23 0.08 -0.07 -0.05 0.02 0.01 -0.03 -0.11 0.01 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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:-.5426,-.256,-.928;.5661,1.7012,-1.1978;-5.096,-1.0956,-.9219;2.9797,-.2473,-1.8319;3.105,.2949,-.4307;1.7815,-.3492,-.8755;2.9503,.7423,-2.9802;3.6367,-1.5644,-2.2009;3.8988,-.3578,.6333;.5852,.4948,-1.0213;4.6306,.2523,1.5799;-1.8366,.4061,-1.0124;5.3882,-.5519,2.6061;4.7828,1.7433,1.7305;-2.8496,-.5218,-1.6782;-2.3877,.6674,.3745;-3.6314,.1599,.5164;-4.0135,-.5547,-.7077;-1.5852,1.4123,1.3787;-4.5299,.2259,1.7119;-4.3451,-.9015,2.7011;-3.4254,-1.8629,2.6399;3.0428,1.3758,-.3843;1.5781,-1.3456,-.5041;2.5236,1.7026,-2.6928;3.9718,.9149,-3.3338;2.3689,.343,-3.8176;3.1457,-1.9929,-3.0799;4.6896,-1.3991,-2.4514;3.5902,-2.3,-1.3971;3.8739,-1.4444,.6392;-1.7108,1.3434,-1.5551;6.4607,-.3285,2.5578;5.062,-.2899,3.6198;5.2538,-1.6272,2.4683;4.2379,2.3194,.9827;4.4382,2.0595,2.7221;5.8414,2.0217,1.6675;-2.4449,-1.5322,-1.777;-3.1727,-.1865,-2.6647;-.6393,.8915,1.562;-2.1107,1.5192,2.3274;-1.3268,2.4046,.9948;-4.3922,1.177,2.2375;-5.5723,.2192,1.3734;-5.0485,-.8894,3.5313;-3.3694,-2.6316,3.4034;-2.7006,-1.9173,1.8333; Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:-.5426,-.256,-.928;.5661,1.7012,-1.1978;-5.096,-1.0956,-.9219;2.9797,-.2473,-1.8319;3.105,.2949,-.4307;1.7815,-.3492,-.8755;2.9503,.7423,-2.9802;3.6367,-1.5644,-2.2009;3.8988,-.3578,.6333;.5852,.4948,-1.0213;4.6306,.2523,1.5799;-1.8366,.4061,-1.0124;5.3882,-.5519,2.6061;4.7828,1.7433,1.7305;-2.8496,-.5218,-1.6782;-2.3877,.6674,.3745;-3.6314,.1599,.5164;-4.0135,-.5547,-.7077;-1.5852,1.4123,1.3787;-4.5298,.2259,1.7119;-4.3451,-.9015,2.7011;-3.4254,-1.8629,2.6399;3.0428,1.3758,-.3843;1.5781,-1.3456,-.5041;2.5236,1.7026,-2.6928;3.9718,.9149,-3.3338;2.3689,.343,-3.8176;3.1457,-1.9929,-3.0799;4.6896,-1.3991,-2.4514;3.5902,-2.3,-1.3971;3.8739,-1.4444,.6392;-1.7108,1.3434,-1.5551;6.4607,-.3285,2.5578;5.062,-.2899,3.6198;5.2538,-1.6272,2.4683;4.2379,2.3194,.9827;4.4382,2.0595,2.7221;5.8414,2.0217,1.6675;-2.4449,-1.5322,-1.777;-3.1727,-.1865,-2.6648;-.6393,.8915,1.562;-2.1107,1.5192,2.3274;-1.3268,2.4046,.9948;-4.3922,1.177,2.2375;-5.5723,.2192,1.3734;-5.0485,-.8894,3.5313;-3.3694,-2.6316,3.4034;-2.7006,-1.9173,1.8333; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Bioallethrin_S CONF108 water 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1783.3597721165 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 -0.0484560321 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265492 0.000000 4.630249 6.321221 0.000000 3.636415 3.166099 8.171040 0.000000 3.722290 3.001997 8.332572 1.507621 0.000000 2.326512 2.405263 6.918073 1.536474 1.537680 0.000000 4.172293 3.127442 8.506369 1.516131 2.593023 2.643302 0.000000 4.560481 4.593329 8.838326 1.517420 2.621682 2.583565 2.529659 0.000000 4.708935 4.324299 9.158105 2.633227 1.479302 2.599948 3.894457 3.091409 0.000000 1.358063 1.219366 5.900526 2.634629 2.595753 1.471292 3.080898 3.865608 3.800613 0.000000 5.771499 5.131833 10.133325 3.823016 2.524305 3.809039 4.884472 4.310759 1.343102 4.815670 0.000000 1.456024 2.735790 3.589879 4.929033 4.976943 3.698620 5.186488 5.937330 6.015567 2.423470 6.969147 0.000000 6.910256 6.542074 11.075282 5.058587 3.892615 5.017103 6.230944 5.215378 2.479516 6.109202 1.507841 8.136892 0.000000 6.278889 5.133917 10.615374 4.461373 3.095747 4.491993 5.152678 5.264040 2.529858 5.172112 1.506371 7.288895 2.530081 0.000000 2.440444 4.103571 2.438816 5.837798 6.138420 4.703287 6.077166 6.590276 7.135197 3.641835 8.195630 1.526564 9.285329 8.660438 0.000000 2.440019 3.502221 3.481925 5.874843 5.563867 4.469695 6.305042 6.921435 6.374847 3.288818 7.133200 1.515059 8.181162 7.376478 2.416807 0.000000 3.435136 4.788820 2.406290 7.027580 6.803953 5.612112 7.475557 7.948663 7.548893 4.500731 8.330688 2.370475 9.285793 8.647513 2.427396 1.350720 0.000000 3.490719 5.128508 1.228981 7.089666 7.174349 5.801052 7.439139 7.859651 8.027580 4.727370 8.978056 2.398906 9.968614 9.412775 1.515783 2.303855 1.468029 0.000000 3.031775 3.368960 4.889649 5.822445 5.149812 4.418092 6.326123 6.995893 5.810683 3.363468 6.326373 2.606395 7.347990 6.386290 3.832027 1.485770 2.549327 3.757528 0.000000 4.806231 6.050719 3.000618 8.317200 7.930078 6.845328 8.845046 9.230756 8.517452 5.805754 9.161473 3.835079 9.988599 9.435482 3.856815 2.563671 1.496913 2.594298 3.192115 0.000000 5.295955 6.789366 3.705121 8.638861 8.169713 7.115702 9.391637 9.390348 8.516747 6.333629 9.118817 4.668281 9.740078 9.552823 4.643215 3.421440 2.531570 3.442463 3.836627 1.511169 0.000000 4.860325 6.584990 4.008234 7.976995 7.531969 6.462272 8.889405 8.567081 7.741852 5.920152 8.396255 4.583837 8.910635 9.011458 4.558044 3.551210 2.939883 3.641919 3.962812 2.538476 1.331916 0.000000 3.976627 2.627149 8.522811 2.175751 1.083679 2.192750 2.673661 3.506775 2.184887 2.687341 2.764363 5.014356 4.261374 2.763104 6.324223 5.528858 6.843596 7.322783 4.952604 7.941144 8.323944 7.840459 0.000000 2.421640 3.284603 6.691910 2.221248 2.242359 1.082663 3.517574 2.676663 2.766786 2.154212 4.026702 3.871335 4.981985 4.980470 4.654228 4.533423 5.517868 5.650954 4.599806 6.684880 6.749515 5.931894 3.092918 0.000000 4.043716 2.463065 8.308100 2.179744 2.727007 2.839567 1.089474 3.486313 4.147206 2.830138 4.979885 4.849295 6.431723 4.966965 5.903236 5.882187 7.110711 7.195064 5.791655 8.445845 9.113428 8.748716 2.388615 3.869898 0.000000 5.247648 4.096266 9.596066 2.142558 3.092513 3.526812 1.094619 2.746404 4.166869 4.122208 5.001805 6.275727 6.280166 5.195282 7.164905 7.365812 8.555808 8.533475 7.303095 9.910145 10.435062 9.905496 3.126497 4.341295 1.768811 0.000000 4.145451 3.458039 8.135093 2.159756 3.466268 3.078929 1.094879 2.803421 4.758347 3.320163 5.852934 5.055593 7.154082 6.210369 5.705896 6.348504 7.404062 7.156240 6.616635 8.842010 9.440364 8.951999 3.648063 3.802102 1.771358 1.769266 0.000000 4.609816 4.882942 8.566675 2.152323 3.500597 3.069512 2.744022 1.094275 4.126546 4.120971 5.381456 5.903615 6.279840 6.307111 6.330239 7.044713 7.968451 7.677844 7.338690 9.316531 9.524905 8.712721 4.315722 3.083971 3.767511 3.033567 2.569866 0.000000 5.568047 5.309164 9.909130 2.152768 3.076391 3.470287 2.809019 1.094879 3.350345 4.741121 4.356868 6.922506 5.175366 5.231828 7.629365 7.895858 8.970921 8.916152 7.870697 10.245600 10.412654 9.591129 3.832151 3.671003 3.790927 2.578541 3.207393 1.769578 0.000000 4.634373 5.019418 8.782174 2.185314 2.811253 2.710889 3.488752 1.090614 2.826618 4.120916 4.057028 6.076239 4.723841 5.249093 6.686657 6.904979 7.865307 7.831792 6.947755 9.054303 9.039934 8.105934 3.851927 2.399282 4.340256 3.772595 3.786292 1.767411 1.769753 0.000000 4.834644 4.920463 9.111479 2.887708 2.182015 2.805716 4.328319 2.852472 1.086868 4.163328 2.082370 6.225918 2.637888 3.489793 7.171264 6.613444 7.675818 8.050907 6.205644 8.635040 8.491145 7.580112 3.113178 2.566621 4.777983 4.621748 5.032161 3.829204 3.196736 2.226889 0.000000 2.077494 2.332338 4.220137 4.960612 5.055204 3.939888 4.911013 6.121072 6.257065 2.505327 7.157685 1.090352 8.444113 7.288437 2.188830 2.153674 3.062756 3.102115 2.937298 4.457460 5.485845 5.551358 4.895778 4.376342 4.399215 5.969817 4.771096 6.086148 7.020692 6.434243 6.616304 0.000000 7.823174 7.278095 12.093607 5.602949 4.536598 5.803732 6.643676 5.669873 3.204349 6.928866 2.154686 9.062629 1.096592 2.791497 10.230475 9.168047 10.308045 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9.036366 9.401948 5.526700 4.584922 4.024381 4.650811 4.861688 3.517545 2.106813 1.084934 8.457102 6.434303 9.522384 10.576402 9.691175 9.213426 10.037207 8.461089 7.843210 6.567962 10.131624 8.753161 8.731725 9.393752 9.133926 10.464408 5.375897 6.545222 4.822445 4.468897 5.944522 4.112324 4.135371 2.422998 0.000000 3.878359 5.740350 3.742228 6.963349 6.612421 5.466755 7.885123 7.520625 6.886539 4.976285 7.649703 3.773890 8.239544 8.331369 3.781522 2.984359 2.629615 3.168116 3.540760 2.820280 2.118869 1.085779 6.982042 4.908916 7.802589 8.901690 7.920886 7.636987 8.558160 7.082032 6.698786 4.805456 9.326229 8.130035 7.984997 8.174066 8.219909 9.407850 3.639735 4.842569 3.494492 3.521569 4.611867 3.549592 3.608756 3.074515 1.850125 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:-.606,-.9842,.2143;.6431,-1.1774,-1.6658;-5.196,-1.2667,.7538;2.9592,-1.6652,.4371;3.0313,-.2571,-.0968;1.6991,-.7863,.4596;3.0668,-2.8098,-.5514;3.5504,-1.9966,1.7947;3.7123,.8524,.6057;.5722,-1.0041,-.4609;4.4215,1.8452,.0441;-1.846,-1.1475,-.531;5.0589,2.9142,.8953;4.6612,2.0099,-1.434;-2.8737,-1.8786,.329;-2.4649,.2029,-.829;-3.7456,.2649,-.4041;-4.096,-.9832,.2848;-1.6801,1.2581,-1.5206;-4.7112,1.4018,-.5298;-4.6632,2.3969,.6064;-3.8063,2.3903,1.6261;3.0372,-.2111,-1.1795;1.408,-.4317,1.4402;2.6866,-2.5465,-1.5378;4.1175,-3.098,-.6564;2.5143,-3.6833,-.1904;3.0886,-2.9061,2.1909;4.6256,-2.18,1.699;3.4054,-1.1998,2.5251;3.616,.8531,1.6883;-1.6253,-1.6781,-1.4576;6.1446,2.934,.7427;4.6874,3.9063,.6117;4.8633,2.7646,1.9596;4.2032,1.2314,-2.0439;4.2763,2.979,-1.7729;5.7375,2.0144,-1.6423;-2.5306,-1.9552,1.3639;-3.1115,-2.8824,-.0259;-.7837,1.4986,-.939;-2.2561,2.1722,-1.6624;-1.3337,.8944,-2.4935;-4.5449,1.9382,-1.4704;-5.7286,.9985,-.5912;-5.415,3.1814,.5477;-3.8488,3.1533,2.3962;-3.0373,1.6306,1.7285; 0.4423569 0.1288850 0.1126975 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= 1.66D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.50D-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= 655 653 654 655 655 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639303619451 -965.639303619 1 9.613183916667e+02 -5.813853850596e+03 2.103568541598e+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. 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2.48937 2.50230 2.51127 2.51831 2.52360 2.53455 2.54335 2.54753 2.55114 2.55322 2.55841 2.56265 2.57051 2.57434 2.58626 2.58741 2.60288 2.61401 2.61746 2.62974 2.63444 2.63912 2.64090 2.66098 2.66602 2.66735 2.67305 2.68739 2.69910 2.70949 2.72964 2.73262 2.74003 2.74676 2.75911 2.76554 2.76948 2.77815 2.78430 2.79570 2.80873 2.82717 2.83905 2.84516 2.85896 2.85972 2.87544 2.87796 2.88399 2.88616 2.89130 2.90626 2.92011 2.92457 2.93409 2.95017 2.95896 2.96425 2.97528 2.98610 2.99817 3.01528 3.04138 3.05711 3.07929 3.08678 3.09122 3.11114 3.11746 3.12944 3.15216 3.16260 3.17166 3.18402 3.19186 3.21438 3.22007 3.23851 3.25415 3.26751 3.29539 3.31217 3.34376 3.35988 3.36611 3.37371 3.45995 3.50709 3.52892 3.54695 3.58253 3.61526 3.65481 3.66404 3.68144 3.70282 3.76003 3.76926 3.78031 3.80243 3.81533 3.82015 3.83209 3.83617 3.84271 3.84635 3.85464 3.85820 3.87072 3.89283 3.92767 3.99250 4.05131 4.09942 4.15143 4.16979 4.21217 4.26238 4.28128 4.30504 4.31362 4.40832 4.45011 4.53751 4.57348 4.59714 5.07301 5.10685 5.13633 5.21407 5.29561 5.38976 5.65754 5.73502 5.90505 23.65228 23.69926 23.78192 23.80899 23.83072 23.85745 23.88460 23.89031 23.90883 23.94246 23.94862 23.97611 23.99474 23.99842 23.99926 24.02818 24.19933 24.24792 24.27284 49.92778 50.01761 50.02336 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 0.136254 -0.342185 -0.452883 0.340269 0.599371 0.035264 -0.583587 -0.595568 -0.283057 -0.581056 0.191063 -0.678156 -0.643998 -0.791896 -0.635032 0.509601 1.327850 -0.033379 -0.630709 -0.973238 0.025709 -0.485395 0.167152 0.188266 0.156403 0.161793 0.159110 0.163089 0.160257 0.153772 0.139530 0.236178 0.160613 0.158392 0.151219 0.153510 0.164131 0.165184 0.233122 0.222934 0.203090 0.179929 0.201364 0.193177 0.187137 0.165545 0.159982 0.159877 -0.00000 5.5356 2.5125 -0.7571 6.1261 -157.5711 -127.7269 -135.8207 -11.1082 17.6674 -3.2582 -17.1982 12.6460 4.5522 -11.1082 17.6674 -3.2582 245.7536 -11.7164 7.3147 3.8887 96.0603 -81.5557 4.9669 9.8578 -3.1200 -14.7728 -11212.7927 -2528.0843 -999.9703 -434.2053 368.6860 -1.0326 -5.5105 33.4886 -8.9057 -2011.8967 -1882.0197 -590.2095 29.7042 20.2749 -3.7296 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON33 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Bioallethrin_S CONF108 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6393036 RMSD=2.200e-09 Dipole=2.2114166,0.4429926,0.849921 Quadrupole=-11.968054,1.6124698,10.3555841,-13.9592182,-7.0095548,2.7843309 PG=C01 [X(C19H26O3)] 0 -0.5425592564 -0.256005238 -0.9280391709 0 0.5660825865 1.7011884073 -1.1977797325 0 -5.0960469653 -1.0955988034 -0.9219106261 0 2.9797294488 -0.2472508341 -1.8318749531 0 3.1049841803 0.2949291081 -0.4307066216 0 1.7814908102 -0.3492344897 -0.8755409553 0 2.9503199346 0.7423131315 -2.9801564917 0 3.6366792146 -1.564375341 -2.2008774813 0 3.898842207 -0.3578334502 0.6332598839 0 0.5852311961 0.4948094937 -1.0213229967 0 4.6306347039 0.2522530279 1.5799365064 0 -1.8365971715 0.4060765247 -1.0124091827 0 5.3881909557 -0.5518843892 2.6061214937 0 4.7827897949 1.7433395021 1.7304795276 0 -2.8495837252 -0.5218058934 -1.6782106484 0 -2.3877019411 0.6673774927 0.3744614008 0 -3.6313720228 0.1598574755 0.5164171931 0 -4.0134924727 -0.5546778197 -0.7077288641 0 -1.5852089206 1.412336481 1.3787290698 0 -4.5298502987 0.2258730647 1.7118782534 0 -4.3451479969 -0.9014716946 2.7011254336 0 -3.425408823 -1.862889838 2.6398541774 0 3.0428294353 1.3758280883 -0.3842824353 0 1.5781249311 -1.3456466649 -0.5041053172 0 2.5235650525 1.7026434247 -2.6927536489 0 3.9717564956 0.9149287254 -3.3337987988 0 2.3688877962 0.3430235143 -3.8175723633 0 3.1456637497 -1.9929283743 -3.0799013848 0 4.6896245194 -1.3991412736 -2.451404777 0 3.5901556873 -2.3000384834 -1.3970902039 0 3.8739242565 -1.4443997681 0.6391787607 0 -1.7107840927 1.3433884681 -1.5550734555 0 6.4607057429 -0.3285194326 2.5577985737 0 5.0619611222 -0.2899059734 3.6198290826 0 5.2538257213 -1.6271986375 2.4682526623 0 4.2378684519 2.3194368214 0.982747594 0 4.438155968 2.0595468637 2.7220943028 0 5.8413616074 2.0216538164 1.6675119931 0 -2.4448595296 -1.5322213836 -1.7770096981 0 -3.1726792084 -0.1864981453 -2.6647495634 0 -0.6392964992 0.8914549822 1.5620212514 0 -2.110698431 1.5191886794 2.3274190759 0 -1.3267864719 2.4046403608 0.9947886443 0 -4.3921610734 1.1770452176 2.2374839736 0 -5.5723488282 0.2192414781 1.3734070888 0 -5.0485137919 -0.889446689 3.5313390663 0 -3.3693798303 -2.631590668 3.4034262484 0 -2.7005955046 -1.9172733979 1.8332536365 Gaussian 16 10-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 scrf=(smd,Solvent=Water) 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:-.5426,-.256,-.928;.5661,1.7012,-1.1978;-5.096,-1.0956,-.9219;2.9797,-.2473,-1.8319;3.105,.2949,-.4307;1.7815,-.3492,-.8755;2.9503,.7423,-2.9802;3.6367,-1.5644,-2.2009;3.8988,-.3578,.6333;.5852,.4948,-1.0213;4.6306,.2523,1.5799;-1.8366,.4061,-1.0124;5.3882,-.5519,2.6061;4.7828,1.7433,1.7305;-2.8496,-.5218,-1.6782;-2.3877,.6674,.3745;-3.6314,.1599,.5164;-4.0135,-.5547,-.7077;-1.5852,1.4123,1.3787;-4.5298,.2259,1.7119;-4.3451,-.9015,2.7011;-3.4254,-1.8629,2.6399;3.0428,1.3758,-.3843;1.5781,-1.3456,-.5041;2.5236,1.7026,-2.6928;3.9718,.9149,-3.3338;2.3689,.343,-3.8176;3.1457,-1.9929,-3.0799;4.6896,-1.3991,-2.4514;3.5902,-2.3,-1.3971;3.8739,-1.4444,.6392;-1.7108,1.3434,-1.5551;6.4607,-.3285,2.5578;5.062,-.2899,3.6198;5.2538,-1.6272,2.4683;4.2379,2.3194,.9827;4.4382,2.0595,2.7221;5.8414,2.0217,1.6675;-2.4449,-1.5322,-1.777;-3.1727,-.1865,-2.6648;-.6393,.8915,1.562;-2.1107,1.5192,2.3274;-1.3268,2.4046,.9948;-4.3922,1.177,2.2375;-5.5723,.2192,1.3734;-5.0485,-.8894,3.5313;-3.3694,-2.6316,3.4034;-2.7006,-1.9173,1.8333; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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 CONF108 water 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(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1783.3597721165 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 -0.0484560321 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265492 0.000000 4.630249 6.321221 0.000000 3.636415 3.166099 8.171040 0.000000 3.722290 3.001997 8.332572 1.507621 0.000000 2.326512 2.405263 6.918073 1.536474 1.537680 0.000000 4.172293 3.127442 8.506369 1.516131 2.593023 2.643302 0.000000 4.560481 4.593329 8.838326 1.517420 2.621682 2.583565 2.529659 0.000000 4.708935 4.324299 9.158105 2.633227 1.479302 2.599948 3.894457 3.091409 0.000000 1.358063 1.219366 5.900526 2.634629 2.595753 1.471292 3.080898 3.865608 3.800613 0.000000 5.771499 5.131833 10.133325 3.823016 2.524305 3.809039 4.884472 4.310759 1.343102 4.815670 0.000000 1.456024 2.735790 3.589879 4.929033 4.976943 3.698620 5.186488 5.937330 6.015567 2.423470 6.969147 0.000000 6.910256 6.542074 11.075282 5.058587 3.892615 5.017103 6.230944 5.215378 2.479516 6.109202 1.507841 8.136892 0.000000 6.278889 5.133917 10.615374 4.461373 3.095747 4.491993 5.152678 5.264040 2.529858 5.172112 1.506371 7.288895 2.530081 0.000000 2.440444 4.103571 2.438816 5.837798 6.138420 4.703287 6.077166 6.590276 7.135197 3.641835 8.195630 1.526564 9.285329 8.660438 0.000000 2.440019 3.502221 3.481925 5.874843 5.563867 4.469695 6.305042 6.921435 6.374847 3.288818 7.133200 1.515059 8.181162 7.376478 2.416807 0.000000 3.435136 4.788820 2.406290 7.027580 6.803953 5.612112 7.475557 7.948663 7.548893 4.500731 8.330688 2.370475 9.285793 8.647513 2.427396 1.350720 0.000000 3.490719 5.128508 1.228981 7.089666 7.174349 5.801052 7.439139 7.859651 8.027580 4.727370 8.978056 2.398906 9.968614 9.412775 1.515783 2.303855 1.468029 0.000000 3.031775 3.368960 4.889649 5.822445 5.149812 4.418092 6.326123 6.995893 5.810683 3.363468 6.326373 2.606395 7.347990 6.386290 3.832027 1.485770 2.549327 3.757528 0.000000 4.806231 6.050719 3.000618 8.317200 7.930078 6.845328 8.845046 9.230756 8.517452 5.805754 9.161473 3.835079 9.988599 9.435482 3.856815 2.563671 1.496913 2.594298 3.192115 0.000000 5.295955 6.789366 3.705121 8.638861 8.169713 7.115702 9.391637 9.390348 8.516747 6.333629 9.118817 4.668281 9.740078 9.552823 4.643215 3.421440 2.531570 3.442463 3.836627 1.511169 0.000000 4.860325 6.584990 4.008234 7.976995 7.531969 6.462272 8.889405 8.567081 7.741852 5.920152 8.396255 4.583837 8.910635 9.011458 4.558044 3.551210 2.939883 3.641919 3.962812 2.538476 1.331916 0.000000 3.976627 2.627149 8.522811 2.175751 1.083679 2.192750 2.673661 3.506775 2.184887 2.687341 2.764363 5.014356 4.261374 2.763104 6.324223 5.528858 6.843596 7.322783 4.952604 7.941144 8.323944 7.840459 0.000000 2.421640 3.284603 6.691910 2.221248 2.242359 1.082663 3.517574 2.676663 2.766786 2.154212 4.026702 3.871335 4.981985 4.980470 4.654228 4.533423 5.517868 5.650954 4.599806 6.684880 6.749515 5.931894 3.092918 0.000000 4.043716 2.463065 8.308100 2.179744 2.727007 2.839567 1.089474 3.486313 4.147206 2.830138 4.979885 4.849295 6.431723 4.966965 5.903236 5.882187 7.110711 7.195064 5.791655 8.445845 9.113428 8.748716 2.388615 3.869898 0.000000 5.247648 4.096266 9.596066 2.142558 3.092513 3.526812 1.094619 2.746404 4.166869 4.122208 5.001805 6.275727 6.280166 5.195282 7.164905 7.365812 8.555808 8.533475 7.303095 9.910145 10.435062 9.905496 3.126497 4.341295 1.768811 0.000000 4.145451 3.458039 8.135093 2.159756 3.466268 3.078929 1.094879 2.803421 4.758347 3.320163 5.852934 5.055593 7.154082 6.210369 5.705896 6.348504 7.404062 7.156240 6.616635 8.842010 9.440364 8.951999 3.648063 3.802102 1.771358 1.769266 0.000000 4.609816 4.882942 8.566675 2.152323 3.500597 3.069512 2.744022 1.094275 4.126546 4.120971 5.381456 5.903615 6.279840 6.307111 6.330239 7.044713 7.968451 7.677844 7.338690 9.316531 9.524905 8.712721 4.315722 3.083971 3.767511 3.033567 2.569866 0.000000 5.568047 5.309164 9.909130 2.152768 3.076391 3.470287 2.809019 1.094879 3.350345 4.741121 4.356868 6.922506 5.175366 5.231828 7.629365 7.895858 8.970921 8.916152 7.870697 10.245600 10.412654 9.591129 3.832151 3.671003 3.790927 2.578541 3.207393 1.769578 0.000000 4.634373 5.019418 8.782174 2.185314 2.811253 2.710889 3.488752 1.090614 2.826618 4.120916 4.057028 6.076239 4.723841 5.249093 6.686657 6.904979 7.865307 7.831792 6.947755 9.054303 9.039934 8.105934 3.851927 2.399282 4.340256 3.772595 3.786292 1.767411 1.769753 0.000000 4.834644 4.920463 9.111479 2.887708 2.182015 2.805716 4.328319 2.852472 1.086868 4.163328 2.082370 6.225918 2.637888 3.489793 7.171264 6.613444 7.675818 8.050907 6.205644 8.635040 8.491145 7.580112 3.113178 2.566621 4.777983 4.621748 5.032161 3.829204 3.196736 2.226889 0.000000 2.077494 2.332338 4.220137 4.960612 5.055204 3.939888 4.911013 6.121072 6.257065 2.505327 7.157685 1.090352 8.444113 7.288437 2.188830 2.153674 3.062756 3.102115 2.937298 4.457460 5.485845 5.551358 4.895778 4.376342 4.399215 5.969817 4.771096 6.086148 7.020692 6.434243 6.616304 0.000000 7.823174 7.278095 12.093607 5.602949 4.536598 5.803732 6.643676 5.669873 3.204349 6.928866 2.154686 9.062629 1.096592 2.791497 10.230475 9.168047 10.308045 10.973771 8.316100 11.036995 10.821982 10.004813 4.821050 5.852299 6.869862 6.515516 7.605215 6.748587 5.419878 5.269544 3.408479 9.299690 0.000000 7.217680 6.883802 11.156239 5.835973 4.536368 5.565371 7.006020 6.126690 3.205785 6.495936 2.154331 8.338593 1.096659 2.789564 9.524471 8.182071 9.241617 10.057918 7.218381 9.793322 9.471628 8.687352 4.783772 5.500776 7.089599 7.140946 7.935249 7.173484 6.182954 5.601457 3.410068 8.678557 1.756669 0.000000 6.856606 6.818569 10.903929 5.056369 4.088528 4.987109 6.372275 4.941648 2.610453 6.202889 2.170210 8.156182 1.092411 3.482343 9.169531 8.248757 9.270921 9.854966 7.562951 9.986305 9.629185 8.684130 4.695064 4.735500 6.721470 6.462965 7.191400 5.946437 4.957153 4.261618 2.298490 8.574225 1.775147 1.775188 0.000000 5.756431 4.314967 10.119890 4.011596 2.716599 4.075394 4.455301 5.057756 2.721187 4.548332 2.187270 6.673884 3.493289 1.089922 8.086120 6.855472 8.173506 8.899618 5.906595 9.043646 9.327124 8.886151 2.046286 4.766320 4.102265 4.547090 5.517460 6.024493 5.081861 5.236670 3.796967 6.540617 3.799140 3.800263 4.337606 0.000000 6.594906 5.521484 10.683386 5.309139 3.851153 5.079673 6.038578 6.165292 3.240033 5.595231 2.146598 7.486856 2.781293 1.096385 8.895910 7.351316 8.578526 9.488320 6.205194 9.209128 9.269007 8.787942 3.473325 5.493950 5.754443 6.180738 7.070754 7.194181 6.228230 6.057456 4.115159 7.524394 3.133777 2.591330 3.784421 1.770024 0.000000 7.258034 6.011752 11.664016 5.057922 3.856405 5.345164 5.621001 5.717051 3.241145 6.098196 2.145765 8.291147 2.776590 1.096357 9.653786 8.439403 9.722345 10.459321 7.457118 10.525627 10.647910 10.094957 3.529693 5.850626 5.488302 5.452832 6.705373 6.776547 5.476661 5.756452 4.116043 8.238932 2.588341 3.124470 3.781601 1.768832 1.755724 0.000000 2.442995 4.456032 2.819686 5.574973 5.995980 4.480418 5.977377 6.096377 6.887027 3.723086 8.032189 2.170621 9.029373 8.675869 1.092933 3.077390 3.087191 2.135313 4.400921 4.428366 4.905368 4.536464 6.364839 4.223683 5.999015 7.041669 5.554512 5.758796 7.167523 6.095514 6.765553 2.976114 9.977402 9.328535 8.792100 8.192093 8.973218 9.651747 0.000000 3.152543 4.437759 2.750145 6.208825 6.680702 5.269872 6.201072 6.962836 7.804655 4.157754 8.893906 2.206012 10.060024 9.291491 1.090908 3.253013 3.232674 2.161586 4.628829 4.600743 5.538816 5.568930 6.802495 5.346228 6.001403 7.259733 5.684924 6.584603 7.958130 7.197913 7.883710 2.389366 10.958891 10.359340 9.971425 8.631348 9.591018 10.241941 1.768834 0.000000 2.743433 3.118511 5.475484 5.090435 4.283275 3.652565 5.791284 6.202780 4.797710 2.886254 5.308585 2.880419 6.285219 5.491184 4.169146 2.125425 3.252851 4.316047 1.095292 3.949920 4.271473 4.063319 4.192942 3.767023 5.363285 6.725430 6.187890 6.647784 7.053497 6.068792 5.164980 3.326952 7.272547 6.175316 6.472539 5.114824 5.337671 6.579317 4.503709 5.044363 0.000000 4.025964 4.430046 5.129090 6.806797 6.025729 5.375788 7.374809 7.940163 6.519813 4.419441 6.899959 3.531091 7.784623 6.922916 4.555950 2.148571 2.727629 4.139284 1.089757 2.811379 3.315421 3.642051 5.825180 5.461889 6.834632 8.331313 7.694867 8.318860 8.808984 7.807573 6.888303 3.906992 8.771321 7.509340 8.009732 6.538566 6.582951 7.995199 5.125339 5.381349 1.773389 0.000000 3.375102 2.980798 5.489329 5.793844 5.111116 4.554486 6.071010 7.113463 5.921922 3.371642 6.361292 2.878021 7.511881 6.189142 4.245930 2.128011 3.252538 4.344481 1.094924 3.939653 4.790873 5.032124 4.696151 4.974922 5.377358 7.002176 6.408361 7.479607 7.908363 7.213280 6.479889 2.788460 8.399893 7.414008 7.856926 5.565320 6.028037 7.209825 4.942857 4.849076 1.756168 1.781698 0.000000 5.185904 6.054745 3.955015 8.540086 8.006532 7.080567 9.018026 9.574796 8.583130 5.988297 9.093869 4.205604 9.938832 9.206382 4.538535 2.783607 2.139052 3.437518 2.944792 1.095421 2.130119 3.215232 7.886207 7.037372 8.509451 10.053010 9.114334 9.754082 10.540457 9.434915 8.817864 4.647682 10.961480 9.666605 10.047990 8.795273 8.887528 10.284125 5.219987 5.232426 3.823847 2.308727 3.528144 0.000000 5.551693 6.818175 2.687778 9.144916 8.863220 7.711024 9.584519 10.038077 9.517578 6.612599 10.205127 4.436538 11.056566 10.472787 4.156317 3.367595 2.122581 2.712952 4.161825 1.096088 2.127171 3.247847 8.868397 7.556666 9.180303 10.664507 9.488141 10.036403 11.070521 9.898177 9.619713 4.975077 12.103604 10.880909 11.036942 10.040109 10.267224 11.558892 4.772205 4.714843 4.982214 3.818773 4.790002 1.748388 0.000000 6.371101 7.784578 4.458272 9.676217 9.142214 8.146250 10.442392 10.428155 9.420014 7.374414 9.939686 5.713181 10.483071 10.335821 5.666556 4.412425 3.492719 4.376418 4.682565 2.196221 1.088174 2.092082 9.270027 7.772083 10.138769 11.478291 10.513959 10.586346 11.440470 10.045188 9.395875 6.480554 11.563933 10.128622 10.383286 10.150327 9.967364 11.425312 5.947331 6.511867 5.146943 3.985186 5.579996 2.524925 2.481988 0.000000 5.691741 7.445263 4.903997 8.567651 8.073567 7.074615 9.595414 9.035045 8.103755 6.707588 8.697235 5.574625 9.036366 9.401948 5.526700 4.584922 4.024381 4.650811 4.861688 3.517545 2.106813 1.084934 8.457102 6.434303 9.522384 10.576402 9.691175 9.213426 10.037207 8.461089 7.843210 6.567962 10.131624 8.753161 8.731725 9.393752 9.133926 10.464408 5.375897 6.545222 4.822445 4.468897 5.944522 4.112324 4.135371 2.422998 0.000000 3.878359 5.740350 3.742228 6.963349 6.612421 5.466755 7.885123 7.520625 6.886539 4.976285 7.649703 3.773890 8.239544 8.331369 3.781522 2.984359 2.629615 3.168116 3.540760 2.820280 2.118869 1.085779 6.982042 4.908916 7.802589 8.901690 7.920886 7.636987 8.558160 7.082032 6.698786 4.805456 9.326229 8.130035 7.984997 8.174066 8.219909 9.407850 3.639735 4.842569 3.494492 3.521569 4.611867 3.549592 3.608756 3.074515 1.850125 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:-.606,-.9842,.2143;.6431,-1.1774,-1.6658;-5.196,-1.2667,.7538;2.9592,-1.6652,.4371;3.0313,-.2571,-.0968;1.6991,-.7863,.4596;3.0668,-2.8098,-.5514;3.5504,-1.9966,1.7947;3.7123,.8524,.6057;.5722,-1.0041,-.4609;4.4215,1.8452,.0441;-1.846,-1.1475,-.531;5.0589,2.9142,.8953;4.6612,2.0099,-1.434;-2.8737,-1.8786,.329;-2.4649,.2029,-.829;-3.7456,.2649,-.4041;-4.096,-.9832,.2848;-1.6801,1.2581,-1.5206;-4.7112,1.4018,-.5298;-4.6632,2.3969,.6064;-3.8063,2.3903,1.6261;3.0372,-.2111,-1.1795;1.408,-.4317,1.4402;2.6866,-2.5465,-1.5378;4.1175,-3.098,-.6564;2.5143,-3.6833,-.1904;3.0886,-2.9061,2.1909;4.6256,-2.18,1.699;3.4054,-1.1998,2.5251;3.616,.8531,1.6883;-1.6253,-1.6781,-1.4576;6.1446,2.934,.7427;4.6874,3.9063,.6117;4.8633,2.7646,1.9596;4.2032,1.2314,-2.0439;4.2763,2.979,-1.7729;5.7375,2.0144,-1.6423;-2.5306,-1.9552,1.3639;-3.1115,-2.8824,-.0259;-.7837,1.4986,-.939;-2.2561,2.1722,-1.6624;-1.3337,.8944,-2.4935;-4.5449,1.9382,-1.4704;-5.7286,.9985,-.5912;-5.415,3.1814,.5477;-3.8488,3.1533,2.3962;-3.0373,1.6306,1.7285; 0.4423569 0.1288850 0.1126975 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= 1.66D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.50D-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= 655 653 654 655 655 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639303619455 -965.639303619 1 9.613183916667e+02 -5.813853850596e+03 2.103568541598e+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 4.0743 304.31 0.0121 0.000 79 83 0.17251 80 83 0.26323 81 83 0.20668 82 83 0.59157 -965.489577380 2 Singlet-A 4.1054 302.00 0.0087 0.000 79 83 0.26343 80 83 0.40795 81 83 0.31660 82 83 -0.38535 3 Singlet-A 4.7211 262.62 0.0048 0.000 79 83 -0.25510 80 83 -0.28719 81 83 0.59188 4 Singlet-A 5.0156 247.20 0.2049 0.000 82 84 0.69235 5 Singlet-A 5.2934 234.22 0.3449 0.000 77 83 -0.10757 78 83 0.14216 79 83 0.55365 80 83 -0.36762 6 Singlet-A 5.3844 230.27 0.0979 0.000 76 83 -0.15604 77 83 -0.15753 78 83 0.63345 80 83 0.17918 7 Singlet-A 5.5694 222.62 0.0149 0.000 82 85 0.43374 82 86 0.45069 82 87 -0.28078 82 89 -0.13937 8 Singlet-A 5.6658 218.83 0.0080 0.000 77 83 0.58924 77 84 0.25970 78 83 0.20352 79 84 -0.12464 9 Singlet-A 5.8597 211.59 0.0267 0.000 76 83 0.47994 77 83 0.17333 77 84 -0.27871 78 83 0.11317 78 84 0.15824 79 84 0.19903 82 85 0.18177 82 86 -0.10666 10 Singlet-A 5.8640 211.43 0.0025 0.000 76 83 -0.18195 82 85 0.51294 82 86 -0.33342 82 87 0.22717 PT41589.600S 2024-10-10T11:09:34.000 -19.17636 -19.12161 -19.12098 -10.31399 -10.26713 -10.24381 -10.20850 -10.19872 -10.18744 -10.18595 -10.18470 -10.17851 -10.17837 -10.17789 -10.17609 -10.16834 -10.16111 -10.15945 -10.15643 -10.15567 -10.15507 -10.15470 -1.11406 -1.04993 -1.03045 -0.88507 -0.87299 -0.80671 -0.80314 -0.76306 -0.74593 -0.73289 -0.70980 -0.69010 -0.68628 -0.68060 -0.67212 -0.63155 -0.58035 -0.56794 -0.56093 -0.55522 -0.53580 -0.51608 -0.50095 -0.49189 -0.48121 -0.47711 -0.46753 -0.46510 -0.45499 -0.45181 -0.43901 -0.42983 -0.42726 -0.42399 -0.42047 -0.41702 -0.40755 -0.39788 -0.39701 -0.39279 -0.39022 -0.38343 -0.37854 -0.37848 -0.37473 -0.37202 -0.36734 -0.36310 -0.36036 -0.35134 -0.34822 -0.32743 -0.31975 -0.31428 -0.29682 -0.28174 -0.27096 -0.26714 -0.26374 -0.22740 -0.06227 -0.01779 0.00035 0.00410 0.01147 0.01591 0.01786 0.02100 0.02626 0.03024 0.03284 0.03839 0.04048 0.04425 0.04853 0.05087 0.05277 0.05409 0.05760 0.05984 0.06496 0.06982 0.07274 0.07366 0.07589 0.07852 0.08109 0.08423 0.08888 0.09152 0.09409 0.09668 0.10353 0.10383 0.10747 0.10915 0.11213 0.11417 0.12302 0.12707 0.12831 0.13155 0.13270 0.13429 0.13570 0.13729 0.14244 0.14501 0.14608 0.15156 0.15501 0.15669 0.15792 0.16060 0.16557 0.16978 0.17228 0.17247 0.17996 0.18309 0.18389 0.18796 0.19123 0.19401 0.19651 0.19726 0.19977 0.20258 0.20419 0.20542 0.20958 0.21174 0.21409 0.21940 0.21998 0.22157 0.22190 0.22663 0.22833 0.23244 0.23619 0.23665 0.24062 0.24383 0.24583 0.24726 0.25072 0.25392 0.25530 0.25742 0.26065 0.26378 0.26564 0.26780 0.27342 0.27563 0.27662 0.27763 0.28422 0.28562 0.28734 0.29161 0.29577 0.29655 0.29736 0.30028 0.30456 0.30942 0.31278 0.31416 0.31744 0.32246 0.32988 0.33243 0.33824 0.34347 0.34705 0.34773 0.35319 0.35833 0.36203 0.36616 0.36758 0.37446 0.38400 0.38567 0.39069 0.39407 0.40091 0.40457 0.40926 0.41635 0.42207 0.42834 0.43501 0.44037 0.44977 0.45526 0.45771 0.46016 0.46671 0.47485 0.47718 0.49027 0.49459 0.49832 0.50504 0.50816 0.51702 0.52915 0.53120 0.53665 0.54398 0.55308 0.56033 0.56243 0.56764 0.56924 0.57627 0.57965 0.58358 0.58848 0.59631 0.60657 0.60910 0.61245 0.61983 0.62185 0.62622 0.63288 0.63467 0.63930 0.64184 0.64598 0.65303 0.66010 0.66249 0.66533 0.66832 0.67266 0.67542 0.67773 0.68666 0.68908 0.69272 0.69729 0.69974 0.70422 0.70751 0.71016 0.71689 0.72060 0.72402 0.72747 0.73442 0.73756 0.74190 0.74314 0.74758 0.75012 0.75213 0.75338 0.75574 0.76693 0.77069 0.77573 0.78456 0.78979 0.79799 0.80005 0.80881 0.81296 0.82432 0.83611 0.83808 0.84582 0.84975 0.85412 0.86187 0.87558 0.88322 0.89593 0.91068 0.91396 0.92023 0.93332 0.94045 0.95164 0.95438 0.96339 0.98745 0.99634 1.00029 1.01006 1.02177 1.03207 1.04631 1.05912 1.07424 1.08145 1.09259 1.10019 1.10526 1.11584 1.12163 1.13482 1.14190 1.14803 1.15075 1.17046 1.17788 1.18359 1.20774 1.21314 1.22769 1.23390 1.24389 1.27237 1.27468 1.28801 1.29205 1.30621 1.32689 1.33288 1.35331 1.36160 1.36786 1.38101 1.39049 1.39840 1.41086 1.41899 1.42381 1.43214 1.44191 1.45104 1.45548 1.46330 1.46621 1.47271 1.47626 1.47820 1.48596 1.50249 1.50258 1.50708 1.51153 1.51380 1.52191 1.52927 1.53275 1.55098 1.55942 1.55986 1.56700 1.57730 1.58792 1.59005 1.59455 1.60211 1.60794 1.60984 1.61459 1.62340 1.62591 1.63123 1.63880 1.65255 1.65460 1.66110 1.66418 1.67010 1.67603 1.68050 1.69340 1.69566 1.70275 1.70692 1.71256 1.71931 1.72342 1.72802 1.72966 1.73701 1.74766 1.75475 1.75885 1.76300 1.77642 1.78148 1.79314 1.80242 1.80560 1.81812 1.83090 1.83654 1.84558 1.85762 1.86565 1.87350 1.88024 1.89163 1.89264 1.90048 1.90297 1.91598 1.91999 1.93163 1.95164 1.95830 1.96662 1.97503 1.98122 2.00466 2.01243 2.01490 2.03322 2.04130 2.04440 2.06277 2.06469 2.06837 2.08940 2.09593 2.10278 2.11323 2.12270 2.12996 2.14405 2.14969 2.16041 2.16689 2.17948 2.18268 2.18963 2.19342 2.21263 2.22153 2.23438 2.24340 2.25029 2.26531 2.28864 2.30371 2.31638 2.32647 2.33940 2.34965 2.36890 2.37845 2.38511 2.40609 2.42341 2.43121 2.44369 2.45344 2.45944 2.47228 2.47803 2.48069 2.48937 2.50230 2.51127 2.51831 2.52360 2.53455 2.54335 2.54753 2.55114 2.55322 2.55841 2.56265 2.57051 2.57434 2.58626 2.58741 2.60288 2.61401 2.61746 2.62974 2.63444 2.63912 2.64090 2.66098 2.66602 2.66735 2.67305 2.68739 2.69910 2.70949 2.72964 2.73262 2.74003 2.74676 2.75911 2.76554 2.76948 2.77815 2.78430 2.79570 2.80873 2.82717 2.83905 2.84516 2.85896 2.85972 2.87544 2.87796 2.88399 2.88616 2.89130 2.90626 2.92011 2.92457 2.93409 2.95017 2.95896 2.96425 2.97528 2.98610 2.99817 3.01528 3.04138 3.05711 3.07929 3.08678 3.09122 3.11114 3.11746 3.12944 3.15216 3.16260 3.17166 3.18402 3.19186 3.21438 3.22007 3.23851 3.25415 3.26751 3.29539 3.31217 3.34376 3.35988 3.36611 3.37371 3.45995 3.50709 3.52892 3.54695 3.58253 3.61526 3.65481 3.66404 3.68144 3.70282 3.76003 3.76926 3.78031 3.80243 3.81533 3.82015 3.83209 3.83617 3.84271 3.84635 3.85464 3.85820 3.87072 3.89283 3.92767 3.99250 4.05131 4.09942 4.15143 4.16979 4.21217 4.26238 4.28128 4.30504 4.31362 4.40832 4.45011 4.53751 4.57348 4.59714 5.07301 5.10685 5.13633 5.21407 5.29561 5.38976 5.65754 5.73502 5.90505 23.65228 23.69926 23.78192 23.80899 23.83072 23.85745 23.88460 23.89031 23.90883 23.94246 23.94862 23.97611 23.99474 23.99842 23.99926 24.02818 24.19933 24.24792 24.27284 49.92778 50.01761 50.02336 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 0.136254 -0.342185 -0.452883 0.340269 0.599371 0.035264 -0.583587 -0.595568 -0.283057 -0.581056 0.191063 -0.678156 -0.643998 -0.791896 -0.635032 0.509601 1.327850 -0.033379 -0.630709 -0.973238 0.025709 -0.485395 0.167152 0.188266 0.156403 0.161793 0.159110 0.163089 0.160257 0.153772 0.139530 0.236178 0.160613 0.158392 0.151219 0.153510 0.164131 0.165184 0.233122 0.222934 0.203090 0.179929 0.201364 0.193177 0.187137 0.165545 0.159982 0.159877 -0.00000 5.5356 2.5125 -0.7571 6.1261 -157.5711 -127.7269 -135.8207 -11.1082 17.6674 -3.2582 -17.1982 12.6460 4.5522 -11.1082 17.6674 -3.2582 245.7536 -11.7164 7.3147 3.8887 96.0603 -81.5557 4.9669 9.8578 -3.1200 -14.7728 -11212.7927 -2528.0843 -999.9703 -434.2053 368.6860 -1.0326 -5.5105 33.4886 -8.9057 -2011.8967 -1882.0197 -590.2095 29.7042 20.2749 -3.7296 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON33 APULGAR 2024-10-10T00:00:00.000 0 Electronicspectrum Bioallethrin_S CONF108 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6393036 RMSD=1.955e-09 PG=C01 [X(C19H26O3)] 0 -0.5425592564 -0.256005238 -0.9280391709 0 0.5660825865 1.7011884073 -1.1977797325 0 -5.0960469653 -1.0955988034 -0.9219106261 0 2.9797294488 -0.2472508341 -1.8318749531 0 3.1049841803 0.2949291081 -0.4307066216 0 1.7814908102 -0.3492344897 -0.8755409553 0 2.9503199346 0.7423131315 -2.9801564917 0 3.6366792146 -1.564375341 -2.2008774813 0 3.898842207 -0.3578334502 0.6332598839 0 0.5852311961 0.4948094937 -1.0213229967 0 4.6306347039 0.2522530279 1.5799365064 0 -1.8365971715 0.4060765247 -1.0124091827 0 5.3881909557 -0.5518843892 2.6061214937 0 4.7827897949 1.7433395021 1.7304795276 0 -2.8495837252 -0.5218058934 -1.6782106484 0 -2.3877019411 0.6673774927 0.3744614008 0 -3.6313720228 0.1598574755 0.5164171931 0 -4.0134924727 -0.5546778197 -0.7077288641 0 -1.5852089206 1.412336481 1.3787290698 0 -4.5298502987 0.2258730647 1.7118782534 0 -4.3451479969 -0.9014716946 2.7011254336 0 -3.425408823 -1.862889838 2.6398541774 0 3.0428294353 1.3758280883 -0.3842824353 0 1.5781249311 -1.3456466649 -0.5041053172 0 2.5235650525 1.7026434247 -2.6927536489 0 3.9717564956 0.9149287254 -3.3337987988 0 2.3688877962 0.3430235143 -3.8175723633 0 3.1456637497 -1.9929283743 -3.0799013848 0 4.6896245194 -1.3991412736 -2.451404777 0 3.5901556873 -2.3000384834 -1.3970902039 0 3.8739242565 -1.4443997681 0.6391787607 0 -1.7107840927 1.3433884681 -1.5550734555 0 6.4607057429 -0.3285194326 2.5577985737 0 5.0619611222 -0.2899059734 3.6198290826 0 5.2538257213 -1.6271986375 2.4682526623 0 4.2378684519 2.3194368214 0.982747594 0 4.438155968 2.0595468637 2.7220943028 0 5.8413616074 2.0216538164 1.6675119931 0 -2.4448595296 -1.5322213836 -1.7770096981 0 -3.1726792084 -0.1864981453 -2.6647495634 0 -0.6392964992 0.8914549822 1.5620212514 0 -2.110698431 1.5191886794 2.3274190759 0 -1.3267864719 2.4046403608 0.9947886443 0 -4.3921610734 1.1770452176 2.2374839736 0 -5.5723488282 0.2192414781 1.3734070888 0 -5.0485137919 -0.889446689 3.5313390663 0 -3.3693798303 -2.631590668 3.4034262484 0 -2.7005955046 -1.9172733979 1.8332536365 Gaussian 16 10-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 scrf=(smd,Solvent=Water) 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:-.5426,-.256,-.928;.5661,1.7012,-1.1978;-5.096,-1.0956,-.9219;2.9797,-.2473,-1.8319;3.105,.2949,-.4307;1.7815,-.3492,-.8755;2.9503,.7423,-2.9802;3.6367,-1.5644,-2.2009;3.8988,-.3578,.6333;.5852,.4948,-1.0213;4.6306,.2523,1.5799;-1.8366,.4061,-1.0124;5.3882,-.5519,2.6061;4.7828,1.7433,1.7305;-2.8496,-.5218,-1.6782;-2.3877,.6674,.3745;-3.6314,.1599,.5164;-4.0135,-.5547,-.7077;-1.5852,1.4123,1.3787;-4.5298,.2259,1.7119;-4.3451,-.9015,2.7011;-3.4254,-1.8629,2.6399;3.0428,1.3758,-.3843;1.5781,-1.3456,-.5041;2.5236,1.7026,-2.6928;3.9718,.9149,-3.3338;2.3689,.343,-3.8176;3.1457,-1.9929,-3.0799;4.6896,-1.3991,-2.4514;3.5902,-2.3,-1.3971;3.8739,-1.4444,.6392;-1.7108,1.3434,-1.5551;6.4607,-.3285,2.5578;5.062,-.2899,3.6198;5.2538,-1.6272,2.4683;4.2379,2.3194,.9827;4.4382,2.0595,2.7221;5.8414,2.0217,1.6675;-2.4449,-1.5322,-1.777;-3.1727,-.1865,-2.6648;-.6393,.8915,1.562;-2.1107,1.5192,2.3274;-1.3268,2.4046,.9948;-4.3922,1.177,2.2375;-5.5723,.2192,1.3734;-5.0485,-.8894,3.5313;-3.3694,-2.6316,3.4034;-2.7006,-1.9173,1.8333; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Bioallethrin_S CONF108 water 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 1783.3597721165 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 -0.0484560321 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.265492 0.000000 4.630249 6.321221 0.000000 3.636415 3.166099 8.171040 0.000000 3.722290 3.001997 8.332572 1.507621 0.000000 2.326512 2.405263 6.918073 1.536474 1.537680 0.000000 4.172293 3.127442 8.506369 1.516131 2.593023 2.643302 0.000000 4.560481 4.593329 8.838326 1.517420 2.621682 2.583565 2.529659 0.000000 4.708935 4.324299 9.158105 2.633227 1.479302 2.599948 3.894457 3.091409 0.000000 1.358063 1.219366 5.900526 2.634629 2.595753 1.471292 3.080898 3.865608 3.800613 0.000000 5.771499 5.131833 10.133325 3.823016 2.524305 3.809039 4.884472 4.310759 1.343102 4.815670 0.000000 1.456024 2.735790 3.589879 4.929033 4.976943 3.698620 5.186488 5.937330 6.015567 2.423470 6.969147 0.000000 6.910256 6.542074 11.075282 5.058587 3.892615 5.017103 6.230944 5.215378 2.479516 6.109202 1.507841 8.136892 0.000000 6.278889 5.133917 10.615374 4.461373 3.095747 4.491993 5.152678 5.264040 2.529858 5.172112 1.506371 7.288895 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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:-.606,-.9842,.2143;.6431,-1.1774,-1.6658;-5.196,-1.2667,.7538;2.9592,-1.6652,.4371;3.0313,-.2571,-.0968;1.6991,-.7863,.4596;3.0668,-2.8098,-.5514;3.5504,-1.9966,1.7947;3.7123,.8524,.6057;.5722,-1.0041,-.4609;4.4215,1.8452,.0441;-1.846,-1.1475,-.531;5.0589,2.9142,.8953;4.6612,2.0099,-1.434;-2.8737,-1.8786,.329;-2.4649,.2029,-.829;-3.7456,.2649,-.4041;-4.096,-.9832,.2848;-1.6801,1.2581,-1.5206;-4.7112,1.4018,-.5298;-4.6632,2.3969,.6064;-3.8063,2.3903,1.6261;3.0372,-.2111,-1.1795;1.408,-.4317,1.4402;2.6866,-2.5465,-1.5378;4.1175,-3.098,-.6564;2.5143,-3.6833,-.1904;3.0886,-2.9061,2.1909;4.6256,-2.18,1.699;3.4054,-1.1998,2.5251;3.616,.8531,1.6883;-1.6253,-1.6781,-1.4576;6.1446,2.934,.7427;4.6874,3.9063,.6117;4.8633,2.7646,1.9596;4.2032,1.2314,-2.0439;4.2763,2.979,-1.7729;5.7375,2.0144,-1.6423;-2.5306,-1.9552,1.3639;-3.1115,-2.8824,-.0259;-.7837,1.4986,-.939;-2.2561,2.1722,-1.6624;-1.3337,.8944,-2.4935;-4.5449,1.9382,-1.4704;-5.7286,.9985,-.5912;-5.415,3.1814,.5477;-3.8488,3.1533,2.3962;-3.0373,1.6306,1.7285; 0.4423569 0.1288850 0.1126975 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= 1.02D-06 NBF= 1092 NBsUse= 1091 1.00D-06 EigRej= 4.03D-07 NBFU= 1091 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= 1197 1189 1189 1191 1197 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.646092745069 -965.701866269222 -0.055773524152 -965.701919894354 -0.000053625132 -965.702075701636 -0.000155807282 -965.702094237815 -0.000018536179 -965.702097698670 -0.000003460855 -965.702097803211 -0.000000104541 -965.702097831775 -0.000000028564 -965.702097832040 -0.000000000265 -965.702097832226 -0.000000000186 -965.702097832467 -0.000000000241 -965.702097832304 0.000000000162 -965.702097832 12 9.610706371239e+02 -5.813912279517e+03 2.103811930849e+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. PT33932S 2024-10-10T13:27:17.000 -19.17530 -19.12036 -19.11907 -10.31047 -10.26453 -10.24164 -10.20713 -10.19769 -10.18584 -10.18447 -10.18342 -10.17740 -10.17677 -10.17667 -10.17546 -10.16693 -10.16021 -10.15849 -10.15525 -10.15452 -10.15395 -10.15349 -1.10992 -1.04629 -1.02658 -0.88334 -0.87078 -0.80563 -0.80185 -0.76171 -0.74442 -0.73175 -0.70851 -0.68933 -0.68566 -0.67928 -0.67079 -0.63014 -0.57869 -0.56662 -0.55987 -0.55394 -0.53484 -0.51489 -0.49964 -0.49057 -0.48012 -0.47599 -0.46661 -0.46415 -0.45393 -0.45093 -0.43810 -0.42938 -0.42653 -0.42342 -0.41934 -0.41635 -0.40669 -0.39716 -0.39643 -0.39194 -0.38922 -0.38267 -0.37827 -0.37809 -0.37372 -0.37113 -0.36676 -0.36247 -0.35947 -0.35080 -0.34759 -0.32685 -0.31944 -0.31327 -0.29580 -0.28133 -0.27038 -0.26652 -0.26360 -0.22736 -0.06145 -0.01676 -0.00029 0.00318 0.01038 0.01551 0.01658 0.01982 0.02509 0.02935 0.03168 0.03727 0.03930 0.04340 0.04716 0.04974 0.05172 0.05252 0.05624 0.05874 0.06350 0.06832 0.07123 0.07256 0.07418 0.07677 0.07944 0.08222 0.08728 0.09006 0.09178 0.09496 0.10141 0.10163 0.10566 0.10685 0.11006 0.11232 0.12070 0.12469 0.12589 0.12920 0.13111 0.13247 0.13355 0.13444 0.14018 0.14271 0.14356 0.14855 0.15241 0.15425 0.15483 0.15748 0.16275 0.16657 0.16917 0.16986 0.17680 0.17916 0.17964 0.18373 0.18664 0.18945 0.19203 0.19317 0.19484 0.19691 0.19973 0.20095 0.20439 0.20575 0.20778 0.21336 0.21570 0.21612 0.21726 0.21926 0.22253 0.22502 0.22892 0.23147 0.23230 0.23553 0.23786 0.24029 0.24204 0.24468 0.24654 0.24851 0.25337 0.25455 0.25764 0.25906 0.26289 0.26557 0.26712 0.26882 0.27581 0.27677 0.27818 0.28221 0.28401 0.28617 0.28746 0.28969 0.29327 0.29808 0.29865 0.30297 0.30537 0.30668 0.31400 0.31892 0.32154 0.32594 0.32766 0.33101 0.33416 0.33596 0.34246 0.34450 0.34890 0.35027 0.35414 0.35933 0.36145 0.36526 0.36763 0.37018 0.37312 0.37891 0.38192 0.38353 0.38666 0.38980 0.39012 0.39579 0.39928 0.40499 0.40977 0.41102 0.41302 0.41753 0.42082 0.42478 0.42544 0.42905 0.43758 0.43865 0.44158 0.44480 0.44937 0.45246 0.45558 0.45760 0.46127 0.46586 0.47144 0.47336 0.47514 0.47736 0.48480 0.49142 0.49403 0.49715 0.49991 0.50079 0.50582 0.51087 0.51835 0.52315 0.52822 0.53180 0.53742 0.54082 0.54387 0.54773 0.54818 0.55186 0.55422 0.55782 0.55872 0.56409 0.56636 0.57017 0.57476 0.58020 0.58462 0.58867 0.59031 0.59124 0.59545 0.59787 0.59949 0.60148 0.60690 0.61010 0.61226 0.61314 0.62049 0.62416 0.62609 0.62961 0.63309 0.63703 0.63921 0.64428 0.64448 0.64901 0.65250 0.65782 0.66149 0.66524 0.67074 0.67177 0.67717 0.68085 0.68564 0.68697 0.68935 0.69262 0.69552 0.69754 0.70102 0.70742 0.70791 0.71485 0.71898 0.72357 0.72552 0.73583 0.73801 0.74046 0.74352 0.74746 0.75345 0.75429 0.76286 0.76450 0.76602 0.77248 0.77452 0.77784 0.78241 0.78807 0.79335 0.79483 0.80067 0.80486 0.81258 0.81651 0.82187 0.83146 0.83437 0.83793 0.84214 0.84320 0.84494 0.85177 0.85456 0.85840 0.86793 0.86954 0.87864 0.88558 0.89056 0.89887 0.90131 0.90408 0.90778 0.91241 0.91786 0.92526 0.93100 0.94004 0.94880 0.95135 0.95566 0.96423 0.97457 0.98006 0.98399 0.98593 0.99105 0.99950 1.00107 1.00579 1.01102 1.01741 1.01997 1.02191 1.03078 1.03302 1.04484 1.04800 1.05354 1.05917 1.06278 1.06761 1.06953 1.07843 1.08478 1.08794 1.09562 1.09839 1.10348 1.11172 1.11542 1.11669 1.12292 1.12400 1.12442 1.12669 1.13101 1.13388 1.14125 1.14488 1.15027 1.15122 1.15880 1.15942 1.16199 1.16883 1.17461 1.17731 1.17855 1.18512 1.19017 1.19375 1.19536 1.19784 1.20227 1.20524 1.21412 1.21718 1.22071 1.22943 1.23156 1.23622 1.24102 1.24638 1.25177 1.26021 1.26235 1.26741 1.26868 1.27469 1.28111 1.28254 1.29439 1.29559 1.30094 1.30434 1.30921 1.31083 1.31407 1.31598 1.32240 1.32563 1.33314 1.33714 1.34146 1.34703 1.34844 1.35646 1.35958 1.36369 1.36470 1.37231 1.37473 1.37722 1.38138 1.38640 1.38850 1.39468 1.39642 1.40064 1.40625 1.41002 1.41283 1.41660 1.42633 1.42991 1.43159 1.43882 1.44542 1.45127 1.45342 1.45571 1.46605 1.46786 1.47611 1.47845 1.48245 1.48551 1.48806 1.49600 1.50673 1.51077 1.51312 1.52161 1.52752 1.53348 1.53480 1.54168 1.54567 1.55287 1.56202 1.56639 1.57117 1.57630 1.57913 1.58244 1.58981 1.60032 1.60496 1.60995 1.61579 1.62270 1.62512 1.62855 1.64691 1.65225 1.65350 1.65886 1.66648 1.67500 1.68017 1.68176 1.68370 1.69039 1.69145 1.70034 1.70501 1.71609 1.72058 1.73586 1.74520 1.75385 1.76089 1.76781 1.77104 1.77849 1.78444 1.79726 1.80761 1.81631 1.82255 1.83095 1.83835 1.85236 1.85562 1.86043 1.86917 1.87043 1.88349 1.88974 1.89895 1.91022 1.91705 1.92543 1.93779 1.93993 1.94632 1.96044 1.96435 1.96962 1.97814 1.98464 1.99683 1.99997 2.00477 2.01812 2.02402 2.03127 2.04005 2.04150 2.05155 2.05947 2.06679 2.08106 2.09242 2.09608 2.10078 2.11969 2.12902 2.14198 2.14608 2.15264 2.16223 2.16668 2.17476 2.18504 2.18926 2.20012 2.20531 2.21194 2.22208 2.22659 2.23474 2.24145 2.24624 2.26282 2.27050 2.27517 2.28170 2.30070 2.31019 2.32374 2.33198 2.34326 2.34444 2.36416 2.37871 2.38400 2.38527 2.39613 2.40629 2.42520 2.42917 2.44469 2.46071 2.47039 2.47345 2.49032 2.51103 2.52793 2.54206 2.55222 2.55486 2.57249 2.59517 2.61047 2.63016 2.65333 2.65875 2.66487 2.69232 2.69610 2.70772 2.71516 2.74889 2.77522 2.78388 2.79090 2.79177 2.81050 2.81731 2.82483 2.83315 2.83920 2.84678 2.85109 2.86468 2.86934 2.87926 2.88519 2.88669 2.89487 2.90571 2.91499 2.91699 2.91980 2.92478 2.92868 2.93354 2.94003 2.94923 2.95786 2.96570 2.97220 2.97512 2.97909 2.98781 2.99558 3.00171 3.00314 3.01092 3.01327 3.01494 3.01941 3.02410 3.03549 3.04211 3.04492 3.04744 3.05685 3.05899 3.06969 3.07583 3.08193 3.09031 3.09393 3.10184 3.10851 3.11627 3.12500 3.13289 3.13793 3.15205 3.15717 3.17104 3.17398 3.18244 3.18535 3.19200 3.19365 3.20424 3.21601 3.22134 3.22600 3.23338 3.23613 3.23847 3.24728 3.25541 3.26077 3.26266 3.27054 3.27434 3.27695 3.28879 3.29219 3.29592 3.30507 3.31398 3.32032 3.32669 3.33213 3.33726 3.34492 3.35032 3.35055 3.35670 3.36273 3.36388 3.38084 3.38950 3.39334 3.39499 3.40320 3.41382 3.42248 3.43163 3.44003 3.44437 3.45138 3.46097 3.47873 3.49746 3.50912 3.51285 3.52068 3.53453 3.53651 3.53875 3.54942 3.55785 3.56507 3.57536 3.57732 3.58180 3.59318 3.60639 3.61870 3.62442 3.63851 3.64414 3.65282 3.65657 3.67030 3.67787 3.68977 3.69362 3.69678 3.69963 3.71340 3.71963 3.72404 3.74741 3.75165 3.75377 3.76354 3.77656 3.78430 3.80469 3.80771 3.81610 3.82617 3.84555 3.85647 3.86471 3.87544 3.88976 3.89832 3.90502 3.91145 3.92949 3.93596 3.94304 3.95508 3.95684 3.96114 3.98306 3.98897 3.99557 4.00421 4.01052 4.03687 4.04450 4.05886 4.06976 4.08319 4.08575 4.08668 4.12160 4.13098 4.13532 4.14842 4.16120 4.16542 4.17125 4.18903 4.19434 4.21796 4.24563 4.25017 4.25561 4.26417 4.29009 4.29531 4.30796 4.31500 4.31937 4.32470 4.33314 4.34048 4.34423 4.35277 4.35818 4.36476 4.36951 4.37652 4.37780 4.38257 4.38442 4.38795 4.39228 4.39791 4.40573 4.40987 4.42100 4.42706 4.43378 4.44698 4.45027 4.45305 4.46645 4.47691 4.48129 4.48743 4.48920 4.50689 4.50898 4.52406 4.52692 4.52860 4.53595 4.54687 4.55075 4.55432 4.56763 4.56933 4.57250 4.57801 4.58734 4.59581 4.62022 4.62378 4.63078 4.64672 4.65506 4.65889 4.66649 4.67375 4.68541 4.70009 4.70849 4.72267 4.73652 4.75959 4.76621 4.76677 4.78153 4.78721 4.79152 4.79831 4.80363 4.81173 4.84209 4.85682 4.87208 4.89123 4.91272 4.92198 4.95434 4.97853 4.99243 5.00882 5.02803 5.09119 5.10147 5.11355 5.11540 5.12146 5.17745 5.22200 5.23066 5.30240 5.31397 5.34617 5.36678 5.39141 5.41907 5.42575 5.44338 5.47505 5.48684 5.50283 5.52589 5.54081 5.54587 5.56016 5.56370 5.59594 5.61614 5.62232 5.64122 5.66035 5.69120 5.69906 5.72914 5.73477 5.73925 5.74629 5.75704 5.76512 5.76887 5.78134 5.78349 5.80204 5.81108 5.81603 5.82355 5.82808 5.84918 5.85599 5.86488 5.88370 5.90246 5.91585 5.93952 6.01768 6.02766 6.12619 6.12980 6.16877 6.18925 6.29338 6.34375 6.44124 6.61153 6.62962 6.70352 6.95275 7.07706 7.10283 7.12947 7.14132 7.17241 7.18070 7.19435 7.19994 7.22503 7.23179 7.23660 7.26079 7.27634 7.29231 7.29592 7.30480 7.30948 7.31636 7.34080 7.36525 7.37182 7.37629 7.38106 7.40277 7.40770 7.42925 7.44148 7.45596 7.46439 7.47227 7.48723 7.48861 7.50509 7.51126 7.57038 7.57509 7.60242 7.60424 7.61502 7.64806 7.65663 7.67695 7.69308 7.69890 7.71597 7.72255 7.74852 7.75824 7.78163 7.78846 7.79531 7.81218 7.82951 7.84000 7.85231 7.87011 7.92722 7.93945 7.94599 7.96834 7.99709 8.02321 8.03271 8.05319 8.05878 8.06508 8.09244 8.10016 8.10715 8.11507 8.12058 8.13150 8.14003 8.15662 8.16738 8.18505 8.21305 8.23774 8.28218 8.29756 8.34661 8.40934 8.41683 8.43545 8.46009 8.48945 8.61183 8.61473 8.62633 8.64927 8.70439 8.74696 8.76115 8.87983 9.03631 9.30793 14.40477 14.44139 14.44557 14.45727 14.46954 14.48847 14.61672 14.66409 14.69313 14.79516 14.80549 14.97819 15.03942 15.09720 15.21388 24.16341 24.24291 24.26387 24.34052 24.44971 24.45433 24.45962 24.52767 24.53445 24.57341 24.59953 24.66588 24.67310 24.76829 25.10782 25.15327 25.66643 25.72534 25.76837 50.25225 50.41048 50.50021 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 -0.505842 -0.781944 -0.894636 0.281204 0.487810 -0.020495 -0.556991 -0.513207 -0.778153 0.200418 0.486219 0.537136 -0.587971 -0.569854 -0.274189 0.002033 0.773179 0.138961 -0.570445 -0.418281 -0.278772 -0.463838 0.144055 0.132355 0.166096 0.149792 0.154410 0.152067 0.154542 0.162435 0.153119 0.167691 0.169299 0.167496 0.142104 0.165170 0.168276 0.166329 0.201438 0.173475 0.223329 0.160697 0.184333 0.168126 0.163171 0.150659 0.170258 0.196935 -0.00000 5.4691 2.5142 -0.7114 6.0612 -157.2275 -127.7829 -135.6459 -11.1365 17.5335 -3.3526 -17.0088 12.4359 4.5728 -11.1365 17.5335 -3.3526 242.5505 -11.9323 6.8488 3.6169 94.6756 -81.5277 4.0160 9.5259 -3.2266 -14.6083 -11184.4580 -2529.5824 -999.5136 -431.3376 365.6132 0.2990 -6.9508 32.9572 -9.0523 -2015.0442 -1880.5517 -590.9337 27.8273 20.7181 -3.4529 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON33 APULGAR 2024-10-10T00:00:00.000 0 Single Point Bioallethrin_S CONF108water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7020978 RMSD=1.583e-09 Dipole=2.1865794,0.4233684,0.8522094 Quadrupole=-11.8451143,1.6418307,10.2032835,-13.8483462,-7.0530379,2.8454937 PG=C01 [X(C19H26O3)] 0 -0.5425592564 -0.256005238 -0.9280391709 0 0.5660825865 1.7011884073 -1.1977797325 0 -5.0960469653 -1.0955988034 -0.9219106261 0 2.9797294488 -0.2472508341 -1.8318749531 0 3.1049841803 0.2949291081 -0.4307066216 0 1.7814908102 -0.3492344897 -0.8755409553 0 2.9503199346 0.7423131315 -2.9801564917 0 3.6366792146 -1.564375341 -2.2008774813 0 3.898842207 -0.3578334502 0.6332598839 0 0.5852311961 0.4948094937 -1.0213229967 0 4.6306347039 0.2522530279 1.5799365064 0 -1.8365971715 0.4060765247 -1.0124091827 0 5.3881909557 -0.5518843892 2.6061214937 0 4.7827897949 1.7433395021 1.7304795276 0 -2.8495837252 -0.5218058934 -1.6782106484 0 -2.3877019411 0.6673774927 0.3744614008 0 -3.6313720228 0.1598574755 0.5164171931 0 -4.0134924727 -0.5546778197 -0.7077288641 0 -1.5852089206 1.412336481 1.3787290698 0 -4.5298502987 0.2258730647 1.7118782534 0 -4.3451479969 -0.9014716946 2.7011254336 0 -3.425408823 -1.862889838 2.6398541774 0 3.0428294353 1.3758280883 -0.3842824353 0 1.5781249311 -1.3456466649 -0.5041053172 0 2.5235650525 1.7026434247 -2.6927536489 0 3.9717564956 0.9149287254 -3.3337987988 0 2.3688877962 0.3430235143 -3.8175723633 0 3.1456637497 -1.9929283743 -3.0799013848 0 4.6896245194 -1.3991412736 -2.451404777 0 3.5901556873 -2.3000384834 -1.3970902039 0 3.8739242565 -1.4443997681 0.6391787607 0 -1.7107840927 1.3433884681 -1.5550734555 0 6.4607057429 -0.3285194326 2.5577985737 0 5.0619611222 -0.2899059734 3.6198290826 0 5.2538257213 -1.6271986375 2.4682526623 0 4.2378684519 2.3194368214 0.982747594 0 4.438155968 2.0595468637 2.7220943028 0 5.8413616074 2.0216538164 1.6675119931 0 -2.4448595296 -1.5322213836 -1.7770096981 0 -3.1726792084 -0.1864981453 -2.6647495634 0 -0.6392964992 0.8914549822 1.5620212514 0 -2.110698431 1.5191886794 2.3274190759 0 -1.3267864719 2.4046403608 0.9947886443 0 -4.3921610734 1.1770452176 2.2374839736 0 -5.5723488282 0.2192414781 1.3734070888 0 -5.0485137919 -0.889446689 3.5313390663 0 -3.3693798303 -2.631590668 3.4034262484 0 -2.7005955046 -1.9172733979 1.8332536365