Gaussian 16 GINC-CIBELES22 APULGAR Optimization Bioallethrin CONF204 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:-.4775,-.0132,.2192;.6606,1.4988,1.4059;-4.6761,1.7935,-.1894;2.7324,1.289,-.9193;3.1769,.3526,.1612;1.7464,.2818,-.3505;3.1681,1.0414,-2.3437;2.6187,2.7585,-.5939;4.0707,-.7935,-.1012;.6287,.6732,.521;5.1884,-1.1036,.5637;-1.6581,.2681,.9783;5.7467,-.3206,1.712;5.9928,-2.3113,.1845;-2.3752,1.5373,.5351;-2.6363,-.8462,.7238;-3.8295,-.3832,.3196;-3.7642,1.0731,.1683;-2.2428,-2.2574,.9438;-5.0544,-1.1696,.0047;-5.0934,-1.7253,-1.3892;-4.133,-1.64,-2.3013;3.2767,.8207,1.1349;1.5271,-.554,-1.0053;3.1575,-.0131,-2.6154;2.5096,1.5664,-3.0377;4.1808,1.4169,-2.5016;3.5378,3.2632,-.8969;1.7968,3.2224,-1.1418;2.4765,2.9573,.4651;3.7787,-1.4426,-.9219;-1.4083,.292,2.0427;6.7785,-.0275,1.5058;5.7791,-.933,2.6162;5.1888,.5836,1.9433;7.0062,-2.0304,-.113;5.5412,-2.8656,-.6379;6.0989,-2.9922,1.0327;-1.9003,1.9948,-.3357;-2.4202,2.2969,1.3162;-3.0996,-2.9284,.9456;-1.5625,-2.591,.1569;-1.7092,-2.3694,1.8893;-5.9416,-.5482,.1568;-5.1631,-1.9989,.7101;-6.0112,-2.2478,-1.6401;-4.2612,-2.078,-3.2823;-3.1953,-1.1294,-2.1177; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500829/Gau-548474.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500829/" 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 CONF204 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 1.3364 1.4314 1.2107 1.216 1.4973 1.5199 1.5099 1.5094 1.5209 1.4769 1.085 1.4704 1.0842 1.089 1.0913 1.0916 1.0914 1.0914 1.0868 1.3369 1.0863 1.4978 1.4998 1.5237 1.5045 1.0935 1.0923 1.0925 1.0874 1.0929 1.0897 1.0929 1.5097 1.0923 1.0904 1.3422 1.4814 1.4656 1.4893 1.0883 1.0924 1.0914 1.5011 1.0938 1.0941 1.3272 1.0855 1.082 1.0834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 48 117.5164 119.5073 118.3977 115.5677 121.0386 112.6284 122.4608 113.9004 118.25 114.1113 116.0149 122.588 114.587 120.2091 115.4287 114.163 113.037 110.2992 110.3547 107.5359 107.8202 107.5932 109.0834 111.2381 113.4533 107.353 107.2259 108.2373 126.6955 115.8002 117.5043 122.4853 111.0218 126.4929 124.8647 120.6266 114.5087 113.4307 107.5148 109.3928 105.17 111.8653 109.2337 110.3453 110.6475 113.9868 106.1767 107.5571 107.774 111.0524 112.2156 110.9465 108.0328 106.3464 108.0032 104.3339 112.0907 113.0311 109.5838 110.508 107.2892 111.9293 120.5108 127.5521 109.529 127.7853 122.6478 125.397 125.8516 108.751 112.2403 110.4466 110.8735 107.6438 108.6759 106.752 114.4067 109.7431 110.2195 108.5603 108.3879 105.0931 126.5497 114.5073 118.9419 120.7535 122.6951 116.5486 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.6268 -179.4594 78.931 -165.2307 -46.7212 2.0525 150.3149 -141.9015 6.3608 -140.88 4.8861 0.9055 146.6716 39.7954 160.219 -81.0325 -29.362 91.0616 -150.1899 -174.3155 -53.892 64.8565 95.802 -145.9654 -23.6485 166.6984 -75.069 47.2479 -50.4996 67.733 -169.9502 134.517 -8.7363 -7.2949 -150.5481 129.6199 -50.3356 -159.129 20.9155 -18.0263 162.0182 139.6772 -40.4132 -149.9057 30.0038 -6.2193 173.6902 -0.3912 179.6391 179.5636 -0.4061 -124.4157 118.3737 -3.2757 55.5556 -61.655 176.6956 119.6389 -1.3921 -122.3102 -60.3338 178.6353 57.7171 121.9965 3.5021 -117.9014 4.7807 -113.7137 124.8828 -113.6813 127.8242 6.4208 -126.719 54.2275 -5.5482 175.3983 114.6691 -64.3844 176.9766 -2.8255 -62.8315 117.3664 55.1936 -124.6085 3.8442 -178.3725 -177.1843 0.5989 166.7351 -73.137 44.9872 -12.1573 107.9705 -133.9053 179.6718 -0.5272 1.7524 -178.4466 -83.764 153.9447 38.6669 93.7546 -28.5367 -143.8145 3.8887 -176.5008 126.8221 -53.5675 -119.5329 60.0776 179.9411 -0.6907 0.3461 179.7144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1781.2741760779 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= 1.56D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.28D-07 NBFU= 639 Berny optimization. local minimum Step number 23 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00063 0.00088 0.00158 0.00258 0.00454 0.00628 0.00755 0.00767 0.00829 0.00931 0.01138 0.01280 0.01328 0.01413 0.01724 0.01747 0.01837 0.02019 0.02076 0.02370 0.02512 0.02788 0.02869 0.02958 0.03053 0.03062 0.04067 0.04328 0.04544 0.04769 0.04885 0.05358 0.05566 0.05612 0.05732 0.05887 0.05918 0.06029 0.06509 0.06921 0.07059 0.07169 0.07353 0.07480 0.07596 0.07638 0.08347 0.09772 0.09824 0.10223 0.10442 0.12384 0.13547 0.14046 0.15199 0.15930 0.15977 0.15993 0.15997 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16005 0.16011 0.16019 0.16037 0.16047 0.16077 0.16256 0.16383 0.16543 0.17713 0.18893 0.21676 0.21997 0.22418 0.22917 0.23337 0.24642 0.24867 0.24961 0.25008 0.25020 0.25349 0.25642 0.28135 0.28402 0.29236 0.30179 0.30589 0.31292 0.31451 0.31611 0.31846 0.32633 0.33024 0.33718 0.33975 0.34296 0.34384 0.34469 0.34481 0.34493 0.34514 0.34546 0.34553 0.34563 0.34617 0.34632 0.34638 0.34654 0.34672 0.34735 0.34784 0.34847 0.34974 0.35026 0.35091 0.35140 0.35256 0.35312 0.35373 0.35506 0.35634 0.35712 0.35793 0.36166 0.38410 0.42101 0.55409 0.56906 0.60443 0.62155 0.94171 0.99806 -1.02884307e-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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|Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001092 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.687754e-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 1.3546 1.4555 1.2201 1.229 1.5091 1.5373 1.517 1.516 1.5342 1.4799 1.0838 1.4712 1.0828 1.0907 1.0943 1.0949 1.0946 1.0949 1.0898 1.343 1.087 1.5064 1.5079 1.53 1.5105 1.0922 1.0964 1.0964 1.09 1.0966 1.0924 1.0966 1.5162 1.0927 1.0909 1.3503 1.4853 1.4683 1.4967 1.09 1.095 1.0953 1.5113 1.0957 1.0958 1.332 1.0882 1.0849 1.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.9901 120.2025 118.0628 115.5959 119.8151 113.1247 123.4754 113.1711 119.1509 112.5517 116.0634 121.5683 114.8033 119.6549 116.9627 114.1533 112.7484 109.9376 109.9795 107.982 108.1853 107.8618 109.3062 110.5708 112.512 107.848 108.1129 108.3525 126.8198 115.6284 117.5516 122.3542 110.9732 126.6715 125.1111 120.7328 114.156 113.1847 107.2705 107.9297 105.3781 112.475 110.4744 110.0579 110.1346 113.8384 106.3892 108.0029 108.12 110.6612 112.1505 110.6392 108.3689 106.4401 108.3749 104.0638 111.0738 113.6025 109.3439 110.6273 108.0603 111.6968 120.3168 127.983 109.5578 128.1391 122.2807 124.9918 126.0519 108.9551 112.2056 109.7236 110.1716 108.5706 109.3626 106.6383 114.7887 108.9272 110.1234 108.372 108.388 105.8535 126.481 114.272 119.2448 120.9516 122.1291 116.9193 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 -0.2728 -179.9187 76.49 -167.7081 -48.6566 3.1916 152.0599 -142.4248 6.4435 -140.4117 3.9792 0.5218 144.9127 37.4159 157.9598 -83.4167 -31.8778 88.6661 -152.7104 -175.3955 -54.8515 63.7719 90.5785 -150.8441 -29.5393 160.8045 -80.6181 40.6868 -57.368 61.2094 -177.4857 134.6373 -10.2382 -6.2911 -151.1667 141.4201 -38.7221 -146.2446 33.6132 -6.6348 173.223 127.788 -51.8391 -162.6186 17.7543 -16.8139 163.5589 -0.173 179.9415 179.9716 0.0861 -121.34 121.6726 0.0618 58.5521 -58.4353 179.954 121.1043 -0.0364 -121.1695 -58.793 -179.9338 58.9331 122.6186 5.0713 -116.9978 5.6982 -111.8491 126.0818 -114.7247 127.728 5.6589 -126.4809 54.1266 -5.6102 174.9973 116.1187 -63.2738 175.3577 -4.263 -65.9045 114.4748 52.9912 -126.6295 2.9646 -178.7465 -177.7008 0.5882 174.8866 -64.3315 52.7821 -4.3972 116.3847 -126.5017 -178.662 0.9536 2.9297 -177.4546 -84.4366 153.8695 38.1977 93.6562 -28.0377 -143.7095 5.7315 -174.8207 127.7272 -52.825 -117.8328 61.615 179.5806 -0.4073 0.1575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0481893218 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 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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:.5404,-.1744,-.2363;-.7527,1.1187,-1.5585;4.635,1.9751,-.5144;-2.4963,1.2262,1.0998;-3.1491,.3369,.07;-1.6736,.1153,.4271;-2.7859,1.0252,2.5753;-2.2459,2.676,.7343;-4.1375,-.7119,.406;-.6307,.422,-.5643;-5.236,-1.0368,-.2949;1.6668,.0448,-1.1318;-5.6731,-.3762,-1.5761;-6.1534,-2.1369,.1764;2.3034,1.4268,-.9719;2.745,-.94,-.7454;3.9234,-.3236,-.5111;3.7529,1.1289,-.6418;2.4436,-2.3927,-.6757;5.2319,-.9439,-.1328;5.4044,-1.2075,1.3454;4.4822,-1.0423,2.2922;-3.2759,.8201,-.8918;-1.4443,-.7295,1.0644;-2.8858,-.0267,2.846;-1.9775,1.4532,3.1759;-3.7143,1.5378,2.8475;-3.1122,3.2777,1.0268;-1.3726,3.0625,1.2698;-2.0823,2.8147,-.3341;-3.9389,-1.2705,1.3171;1.3263,-.1425,-2.1524;-6.676,.0504,-1.4562;-5.7473,-1.1201,-2.3781;-5.0069,.4185,-1.9116;-7.1679,-1.7526,.3364;-5.8067,-2.5918,1.1071;-6.2357,-2.9235,-.5833;1.8488,1.9753,-.1432;2.2325,2.0465,-1.8668;3.3334,-2.9888,-.4727;1.7101,-2.5803,.1154;1.9872,-2.7291,-1.6128;6.045,-.2883,-.4638;5.3709,-1.8884,-.6708;6.3904,-1.5755,1.6221;4.7022,-1.2666,3.3306;3.4832,-.6807,2.0684; 0.5453417 0.1120567 0.1085868 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= 1.71D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.44D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 -1.70307381e+00 -2.27423163e+00 5.39663374e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002300968 -0.008795002 -0.008203592 0.000963051 0.010855245 0.012222383 -0.013865417 0.012011859 -0.005303506 0.001837835 0.005052202 -0.003975556 0.006751049 -0.001684534 0.005733523 -0.007894051 -0.004646658 -0.001006288 0.000520310 -0.001592595 -0.004370584 0.000187792 0.003863943 0.001362743 -0.002151226 -0.001126589 -0.001753048 0.010377987 -0.002695292 -0.006953958 0.001182014 -0.000797098 0.000713937 -0.007500162 0.000566650 0.006592357 0.000661129 0.002561898 0.002659933 0.001202352 -0.002834188 -0.001306063 0.001946566 0.005827336 0.000524560 0.003237631 -0.004076526 0.001993234 -0.003641247 0.001926476 -0.000083105 0.008963321 -0.009695117 0.003920866 -0.000093925 -0.003080968 0.000937362 -0.002532848 -0.000607341 0.002376715 -0.002948189 -0.001614446 -0.000690348 0.002659730 0.000650837 -0.003844189 -0.001115227 0.000046202 -0.000500688 -0.001024588 0.000509988 0.001027094 0.000012073 -0.001386502 0.000214943 -0.001607889 0.001386736 -0.000986049 0.002072576 0.000963427 0.000194237 0.002144704 0.000615692 -0.001039758 -0.002030806 0.000458068 -0.001353569 -0.001444620 -0.001236684 0.001913060 -0.000340796 0.000081827 -0.000713207 0.002178475 0.000081615 -0.000870993 0.002578326 0.000426978 -0.000944178 0.000077958 -0.002106908 0.001925094 -0.001517960 0.001564369 -0.000076827 0.002342064 0.001098509 -0.000318364 -0.000971231 -0.000763224 -0.001495051 0.000220643 -0.001270938 0.002298491 0.000842785 -0.001070016 -0.000586199 -0.000713332 0.000602586 0.000539680 -0.001675717 -0.000549870 -0.000410308 0.001708642 0.000557460 -0.001618368 0.001457060 0.000646908 0.001701381 -0.000587801 0.001897659 -0.000207873 0.000450102 -0.001222761 0.000895310 -0.001724823 -0.000969009 -0.000217312 -0.000158822 -0.001053904 -0.001931884 0.001265469 0.000621700 0.001013962 0.013865417 0.003517603 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.639830477923 -965.639830971836 -0.000000493913 -965.639830975706 -0.000000003870 -965.639830977194 -0.000000001488 -965.639830977416 -0.000000000221 -965.639830977428 -0.000000000013 -965.639830977484 -0.000000000055 -965.639830977 7 9.613206897339e+02 -5.794925909973e+03 2.094148976687e+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) PT95728.400S Wed Oct 9 16:28:11 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.133569 -0.354135 -0.448501 0.358606 0.486178 -0.056029 -0.622883 -0.608422 -0.083580 -0.417334 0.042682 -0.663360 -0.777359 -0.653542 -0.072218 0.208366 1.143089 -0.219661 -0.617876 -0.854262 0.047661 -0.497021 0.171688 0.190219 0.151280 0.160737 0.156723 0.158190 0.159632 0.161942 0.140768 0.236389 0.161260 0.164576 0.149745 0.160008 0.149387 0.156627 0.236653 0.225049 0.178822 0.203369 0.187150 0.185823 0.195494 0.163991 0.158736 0.161776 -0.00000 -19.17643 -19.12179 -19.12164 -10.31333 -10.26714 -10.24441 -10.20862 -10.19878 -10.18735 -10.18614 -10.18422 -10.17846 -10.17796 -10.17792 -10.17587 -10.16825 -10.16098 -10.15946 -10.15647 -10.15558 -10.15500 -10.15494 -1.11597 -1.04998 -1.03004 -0.88521 -0.87325 -0.80658 -0.80271 -0.76093 -0.74724 -0.73336 -0.71004 -0.69025 -0.68625 -0.68045 -0.67352 -0.63164 -0.57890 -0.56634 -0.56182 -0.55249 -0.53583 -0.51308 -0.50262 -0.49466 -0.48082 -0.47452 -0.46695 -0.46551 -0.46183 -0.44899 -0.44453 -0.42983 -0.42752 -0.42545 -0.41602 -0.41427 -0.40798 -0.40052 -0.39719 -0.39309 -0.39056 -0.38497 -0.38166 -0.37841 -0.37699 -0.36850 -0.36418 -0.36252 -0.35699 -0.35150 -0.34194 -0.32770 -0.32141 -0.31965 -0.29762 -0.28221 -0.27055 -0.26714 -0.26364 -0.22741 -0.06237 -0.01801 0.00079 0.00410 0.01105 0.01400 0.01928 0.02146 0.02418 0.02926 0.03325 0.03778 0.04288 0.04385 0.04574 0.05080 0.05300 0.05452 0.05781 0.06164 0.06378 0.06633 0.07051 0.07567 0.07666 0.08086 0.08223 0.08516 0.08966 0.09122 0.09241 0.09539 0.10027 0.10217 0.10879 0.11203 0.11324 0.11829 0.12062 0.12568 0.12793 0.13190 0.13287 0.13357 0.13752 0.13793 0.13965 0.14160 0.14615 0.14699 0.15022 0.15511 0.15709 0.16193 0.16391 0.17077 0.17267 0.17708 0.18048 0.18124 0.18643 0.18700 0.18740 0.19526 0.19773 0.19889 0.19984 0.20112 0.20392 0.20700 0.20906 0.21212 0.21571 0.21760 0.21858 0.22109 0.22278 0.22518 0.22870 0.23274 0.23533 0.23857 0.23971 0.24261 0.24485 0.24637 0.25087 0.25263 0.25393 0.25688 0.26085 0.26135 0.26651 0.26968 0.27118 0.27350 0.27806 0.27879 0.28250 0.28461 0.28577 0.28857 0.29431 0.29556 0.30071 0.30491 0.30832 0.30909 0.31201 0.31789 0.31947 0.32213 0.32940 0.33021 0.33593 0.33784 0.34430 0.35291 0.35538 0.35775 0.35956 0.36552 0.36766 0.37201 0.37713 0.38257 0.39046 0.39391 0.39898 0.40384 0.40495 0.41286 0.42475 0.42908 0.43525 0.43743 0.44352 0.45202 0.46197 0.46454 0.46564 0.47333 0.48144 0.48332 0.49437 0.50349 0.50774 0.51262 0.52084 0.52883 0.53075 0.53431 0.54585 0.54834 0.55145 0.55898 0.56596 0.57007 0.57458 0.57945 0.58398 0.59107 0.59618 0.60220 0.60950 0.61260 0.62001 0.62488 0.62967 0.63077 0.63486 0.63812 0.64260 0.64859 0.65401 0.65815 0.66037 0.66720 0.66936 0.67076 0.67440 0.67999 0.68214 0.68840 0.69295 0.69398 0.69715 0.70259 0.70365 0.70753 0.71723 0.71992 0.72232 0.72476 0.73242 0.73460 0.73801 0.73895 0.74478 0.74729 0.75209 0.75226 0.75786 0.76490 0.76719 0.77347 0.77802 0.79407 0.79677 0.80562 0.80735 0.81381 0.82167 0.83133 0.83475 0.84045 0.84778 0.85258 0.86376 0.87888 0.88310 0.89136 0.89560 0.91396 0.92470 0.93800 0.94691 0.94706 0.95442 0.97048 0.98662 0.98959 1.00465 1.01085 1.02152 1.03335 1.04413 1.05439 1.07300 1.09094 1.09476 1.09597 1.10224 1.11329 1.13033 1.14248 1.14693 1.15385 1.15880 1.16686 1.17010 1.18079 1.18504 1.20815 1.21911 1.23810 1.25130 1.26186 1.27457 1.28089 1.30236 1.32248 1.32357 1.33107 1.33907 1.35561 1.36359 1.37676 1.39582 1.40572 1.40789 1.41535 1.42386 1.43464 1.43931 1.45026 1.46103 1.46293 1.46801 1.46859 1.47333 1.47722 1.47793 1.48463 1.49812 1.50396 1.50695 1.51430 1.52051 1.52547 1.53093 1.53184 1.54683 1.55818 1.56741 1.57765 1.58125 1.58691 1.58897 1.59532 1.59844 1.61321 1.62073 1.62252 1.63003 1.63652 1.64418 1.64816 1.65409 1.65694 1.66507 1.67450 1.67793 1.68190 1.69276 1.69634 1.70357 1.70441 1.71782 1.72190 1.72331 1.72987 1.73711 1.74385 1.75091 1.76094 1.76454 1.76649 1.77297 1.78376 1.78763 1.80141 1.81134 1.81829 1.82704 1.83118 1.83466 1.85173 1.85913 1.86069 1.87536 1.88227 1.89196 1.90200 1.90267 1.91231 1.92357 1.92803 1.94288 1.95377 1.96507 1.97393 1.98191 2.00648 2.01079 2.02067 2.02451 2.04361 2.04764 2.05380 2.06362 2.08144 2.08828 2.09606 2.11118 2.11402 2.12109 2.13033 2.14447 2.15111 2.15637 2.17246 2.17917 2.18161 2.19082 2.19682 2.21352 2.22228 2.23562 2.24088 2.25610 2.27824 2.29401 2.30195 2.31282 2.32578 2.34894 2.35100 2.37150 2.38103 2.39464 2.40221 2.42286 2.43465 2.44192 2.45177 2.45888 2.47142 2.47476 2.48675 2.49064 2.50526 2.51155 2.51614 2.52296 2.53271 2.54036 2.54185 2.55098 2.55384 2.55807 2.56340 2.56779 2.57664 2.57992 2.59226 2.59622 2.60892 2.61306 2.62126 2.63421 2.63888 2.64761 2.65788 2.66719 2.67218 2.67381 2.68384 2.69423 2.70962 2.72724 2.73148 2.73620 2.74532 2.75706 2.76106 2.77167 2.77524 2.78139 2.78473 2.79865 2.82389 2.82995 2.84290 2.85447 2.85711 2.87174 2.87972 2.88419 2.88934 2.89592 2.90351 2.92256 2.92730 2.94013 2.94814 2.95239 2.97033 2.98087 2.98201 3.00550 3.01636 3.04810 3.06054 3.07592 3.08105 3.09039 3.11204 3.12366 3.12929 3.14053 3.16716 3.17361 3.17476 3.19471 3.20717 3.22215 3.23059 3.24561 3.26408 3.29846 3.31230 3.33755 3.34978 3.36098 3.36845 3.45151 3.49692 3.52927 3.54852 3.58426 3.62147 3.65796 3.66859 3.67907 3.70066 3.76848 3.76932 3.78637 3.80289 3.81037 3.81755 3.83138 3.83607 3.84215 3.84620 3.85477 3.85821 3.87198 3.89039 3.92850 3.99175 4.05070 4.08163 4.14791 4.19641 4.21247 4.26865 4.28202 4.30475 4.31606 4.40732 4.44994 4.53929 4.57338 4.59752 5.07467 5.09014 5.11556 5.21425 5.29309 5.40195 5.65882 5.73302 5.89227 23.65284 23.69778 23.77901 23.80785 23.83222 23.86595 23.87700 23.89269 23.91391 23.94155 23.95302 23.97703 23.98907 23.99686 23.99964 24.01797 24.20065 24.24857 24.27287 49.93235 50.01675 50.02350 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 0.096897 -0.350672 -0.452402 0.280923 0.535803 -0.126512 -0.598954 -0.591424 -0.192224 -0.407464 0.151626 -0.484970 -0.775733 -0.646012 -0.120613 0.154040 1.103630 -0.194508 -0.588393 -0.877246 0.041841 -0.501937 0.168892 0.191719 0.153953 0.163283 0.160489 0.162750 0.159339 0.155830 0.139162 0.234533 0.164549 0.162831 0.152467 0.160410 0.150871 0.158491 0.242400 0.223842 0.178930 0.197561 0.191385 0.185267 0.196595 0.165641 0.160596 0.162517 -0.00000 -1.59869316e+00 -2.34382793e+00 4.54532014e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.0635 -5.9574 1.1553 7.3032 -141.5903 -138.3384 -132.4358 -22.4454 -5.0912 6.1169 -4.1355 -0.8836 5.0190 -22.4454 -5.0912 6.1169 -146.9228 -18.8672 -0.1103 -33.8957 -138.3179 -13.6510 6.0458 -8.2228 1.2497 4.2097 -11461.7029 -1720.3957 -1263.8517 -590.6696 125.0764 -101.3661 33.1539 -14.2287 -3.3836 -2341.7516 -2102.5211 -486.9310 35.5755 -15.8322 4.2986 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.639831 6.223E-9 2.684E-6 -2.9361592,-1.0622398,3.998399,16.429953,-5.5990293,-3.3509722 C01 [X(C19H26O3)] 1.6361656 -2.3564894 -0.1608354 -0.000005071 0.000004429 0.000007015 0.000002693 0.000006040 0.000003524 0.000001061 0.000002015 -0.000000370 -0.000005030 0.000001669 0.000001278 -0.000004611 -0.000002286 0.000000758 0.000009055 0.000001387 -0.000003761 0.000000762 -0.000003599 -0.000004419 0.000001999 -0.000000539 -0.000002647 0.000002697 -0.000002845 -0.000000885 -0.000003349 -0.000007371 -0.000003503 -0.000001418 -0.000000928 -0.000001138 0.000012549 -0.000002119 -0.000008737 0.000000165 -0.000000978 -0.000000731 0.000000077 -0.000003016 -0.000001788 0.000001107 0.000002650 0.000002288 -0.000005145 0.000002179 -0.000000093 0.000003621 -0.000002620 0.000001272 -0.000002335 0.000005517 0.000005115 0.000000360 -0.000000095 0.000002234 -0.000001200 0.000002177 -0.000000015 -0.000001368 0.000000993 0.000003158 -0.000000905 0.000001425 0.000000806 0.000002680 -0.000000952 -0.000000924 -0.000002529 -0.000000757 0.000000392 -0.000001324 -0.000002163 -0.000000297 -0.000000600 -0.000000963 -0.000000841 0.000000351 -0.000002361 -0.000000508 0.000001577 -0.000001584 -0.000001824 0.000000493 -0.000000956 -0.000001825 0.000000239 -0.000001097 -0.000000591 -0.000000617 -0.000001319 -0.000000922 -0.000001632 0.000001943 0.000001837 0.000001157 -0.000001639 -0.000002541 0.000000900 -0.000001567 -0.000000562 0.000000153 -0.000000654 -0.000001484 -0.000000068 -0.000002332 -0.000000885 -0.000001359 -0.000002421 -0.000000937 -0.000001098 -0.000002176 -0.000000027 0.000001164 0.000000059 -0.000001012 0.000001264 0.000002340 -0.000000591 -0.000001740 0.000001905 0.000001811 -0.000000835 0.000001492 0.000000770 0.000000098 0.000001873 0.000001676 0.000000290 0.000003840 0.000001318 -0.000000895 0.000002201 0.000003338 -0.000001289 0.000001563 0.000002313 -0.000001536 0.000000824 0.000001379 -0.000000559 0.000000818 0.000001574 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:-.4339,-.1812,.2472;.7835,1.242,1.5061;-4.5529,1.9363,.1304;2.6542,1.1275,-1.064;3.2623,.3435,.073;1.8078,.0729,-.3328;3.0171,.7965,-2.4993;2.3756,2.6016,-.8452;4.2737,-.7198,-.1178;.7154,.4563,.5751;5.3389,-.9667,.6619;-1.6043,.1053,1.0637;5.708,-.1871,1.8968;6.2863,-2.0942,.3379;-2.2424,1.4595,.7476;-2.6551,-.9232,.7177;-3.8251,-.3446,.3716;-3.6718,1.1157,.377;-2.34,-2.3725,.7958;-5.1089,-1.0122,-.0108;-5.2069,-1.4112,-1.4652;-4.2408,-1.322,-2.3777;3.3384,.9137,.9915;1.6161,-.829,-.9004;3.1378,-.2744,-2.6675;2.2359,1.1585,-3.1747;3.9539,1.2931,-2.7724;3.2507,3.1843,-1.1496;1.5267,2.9274,-1.4551;2.1589,2.835,.197;4.124,-1.3614,-.9824;-1.3128,.0157,2.1124;6.7123,.2386,1.7866;5.7483,-.854,2.7661;5.0203,.627,2.1257;7.3046,-1.7142,.1923;5.9889,-2.636,-.5629;6.3371,-2.8074,1.1694;-1.7519,1.9355,-.1049;-2.22,2.1588,1.5845;-3.2143,-2.9951,.6056;-1.5673,-2.6228,.0613;-1.9275,-2.6169,1.7806;-5.942,-.3387,.2195;-5.2672,-1.9053,.6042;-6.1755,-1.8144,-1.7541;-4.408,-1.6425,-3.4006;-3.2566,-.9299,-2.1402; Gaussian 16 GINC-CIBELES22 APULGAR Optimization Bioallethrin CONF204 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 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:-.4339,-.1812,.2472;.7835,1.242,1.5061;-4.5529,1.9363,.1304;2.6542,1.1275,-1.064;3.2623,.3435,.073;1.8078,.0729,-.3328;3.0171,.7965,-2.4993;2.3756,2.6016,-.8452;4.2737,-.7198,-.1178;.7154,.4563,.5751;5.3389,-.9667,.6619;-1.6043,.1053,1.0637;5.708,-.1871,1.8968;6.2863,-2.0942,.3379;-2.2424,1.4595,.7476;-2.6551,-.9232,.7177;-3.8251,-.3446,.3716;-3.6718,1.1157,.377;-2.34,-2.3725,.7958;-5.1089,-1.0122,-.0108;-5.2069,-1.4112,-1.4652;-4.2408,-1.322,-2.3777;3.3384,.9137,.9915;1.6161,-.829,-.9004;3.1378,-.2744,-2.6675;2.2359,1.1585,-3.1747;3.9539,1.2931,-2.7724;3.2507,3.1843,-1.1496;1.5267,2.9274,-1.4551;2.1589,2.835,.197;4.124,-1.3614,-.9824;-1.3128,.0157,2.1124;6.7123,.2386,1.7866;5.7483,-.854,2.7661;5.0203,.627,2.1257;7.3046,-1.7142,.1923;5.9889,-2.636,-.5629;6.3371,-2.8074,1.1694;-1.7519,1.9355,-.105;-2.22,2.1588,1.5845;-3.2143,-2.9951,.6056;-1.5673,-2.6228,.0613;-1.9275,-2.6169,1.7806;-5.942,-.3387,.2195;-5.2672,-1.9053,.6042;-6.1755,-1.8144,-1.7541;-4.408,-1.6425,-3.4006;-3.2566,-.9299,-2.1402; Optimization Bioallethrin CONF204 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 1.3546 1.4555 1.2201 1.229 1.5091 1.5373 1.517 1.516 1.5342 1.4799 1.0838 1.4712 1.0828 1.0907 1.0943 1.0949 1.0946 1.0949 1.0898 1.343 1.087 1.5064 1.5079 1.53 1.5105 1.0922 1.0964 1.0964 1.09 1.0966 1.0924 1.0966 1.5162 1.0927 1.0909 1.3503 1.4853 1.4683 1.4967 1.09 1.095 1.0953 1.5113 1.0957 1.0958 1.332 1.0882 1.0849 1.0857 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 116.9901 120.2025 118.0628 115.5959 119.8151 113.1247 123.4754 113.1711 119.1509 112.5517 116.0634 121.5683 114.8033 119.6549 116.9627 114.1533 112.7484 109.9376 109.9795 107.982 108.1853 107.8618 109.3062 110.5708 112.512 107.848 108.1129 108.3525 126.8198 115.6284 117.5516 122.3542 110.9732 126.6715 125.1111 120.7328 114.156 113.1847 107.2705 107.9297 105.3781 112.475 110.4744 110.0579 110.1346 113.8384 106.3892 108.0029 108.12 110.6612 112.1505 110.6392 108.3689 106.4401 108.3749 104.0638 111.0738 113.6025 109.3439 110.6273 108.0603 111.6968 120.3168 127.983 109.5578 128.1391 122.2807 124.9918 126.0519 108.9551 112.2056 109.7236 110.1716 108.5706 109.3626 106.6383 114.7887 108.9272 110.1234 108.372 108.388 105.8535 126.481 114.272 119.2448 120.9516 122.1291 116.9193 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.2728 -179.9187 76.49 -167.7081 -48.6566 3.1916 152.0599 -142.4248 6.4435 -140.4117 3.9792 0.5218 144.9127 37.4159 157.9598 -83.4167 -31.8778 88.6661 -152.7104 -175.3955 -54.8515 63.7719 90.5785 -150.8441 -29.5393 160.8045 -80.6181 40.6868 -57.368 61.2094 -177.4857 134.6373 -10.2382 -6.2911 -151.1667 141.4201 -38.7221 -146.2446 33.6132 -6.6348 173.223 127.788 -51.8391 -162.6186 17.7543 -16.8139 163.5589 -0.173 179.9415 179.9716 0.0861 -121.34 121.6726 0.0618 58.5521 -58.4353 179.954 121.1043 -0.0364 -121.1695 -58.793 -179.9338 58.9331 122.6186 5.0713 -116.9978 5.6982 -111.8491 126.0818 -114.7247 127.728 5.6589 -126.4809 54.1266 -5.6102 174.9973 116.1187 -63.2738 175.3577 -4.263 -65.9045 114.4748 52.9912 -126.6295 2.9646 -178.7465 -177.7008 0.5882 174.8866 -64.3315 52.7821 -4.3972 116.3847 -126.5017 -178.662 0.9536 2.9297 -177.4546 -84.4366 153.8695 38.1977 93.6562 -28.0377 -143.7095 5.7315 -174.8207 127.7272 -52.825 -117.8328 61.615 179.5806 -0.4073 0.1575 -179.8304 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00054 0.00073 0.00111 0.00124 0.00166 0.00173 0.00211 0.00229 0.00265 0.00376 0.00595 0.00790 0.01257 0.01402 0.01473 0.01781 0.01857 0.01902 0.01963 0.02097 0.02235 0.02391 0.02412 0.02669 0.02964 0.03172 0.03426 0.03705 0.03882 0.03972 0.04361 0.04420 0.04507 0.04549 0.04582 0.04643 0.04833 0.05224 0.05259 0.05416 0.05532 0.05546 0.05753 0.05843 0.05869 0.06274 0.06392 0.06661 0.06768 0.08476 0.08843 0.09427 0.10274 0.11121 0.11883 0.11945 0.12030 0.12100 0.12166 0.12221 0.12396 0.12847 0.13203 0.13504 0.13613 0.13915 0.14008 0.14114 0.14244 0.14376 0.14611 0.14641 0.14730 0.15526 0.15712 0.17044 0.17074 0.17828 0.18192 0.18548 0.18731 0.19692 0.20408 0.20760 0.21155 0.21672 0.21929 0.22551 0.23061 0.23442 0.25344 0.26018 0.26915 0.27169 0.28695 0.29940 0.30990 0.31312 0.31631 0.31815 0.31857 0.32305 0.32316 0.32353 0.32428 0.32629 0.32755 0.32826 0.32910 0.32974 0.33220 0.33381 0.33521 0.33577 0.33666 0.33927 0.34047 0.34201 0.34222 0.34340 0.34406 0.34639 0.34681 0.34790 0.34874 0.35037 0.35114 0.35582 0.35658 0.35982 0.38061 0.38640 0.44024 0.53593 0.61176 0.61860 0.73133 0.77961 Angle between quadratic step and forces= 77.30 degrees. 1 2 0.00090337 0.00000031 0.00000016 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 2.55976 2.75049 2.30564 2.32257 2.85180 2.90513 2.86676 2.86484 2.89913 2.79652 2.04799 2.78025 2.04621 2.06109 2.06789 2.06908 2.06845 2.06902 2.05934 2.53786 2.05408 2.84662 2.84943 2.89123 2.85447 2.06387 2.07184 2.07184 2.05972 2.07227 2.06434 2.07237 2.86513 2.06499 2.06141 2.55176 2.80674 2.77465 2.82837 2.05989 2.06929 2.06982 2.85598 2.07065 2.07085 2.51707 2.05637 2.05020 2.05168 2.04186 2.09793 2.06059 2.01753 2.09117 1.97440 2.15505 1.97521 2.07958 1.96440 2.02569 2.12177 2.00370 2.08837 2.04138 1.99235 1.96783 1.91877 1.91950 1.88464 1.88819 1.88254 1.90775 1.92983 1.96371 1.88230 1.88693 1.89111 2.21342 2.01810 2.05166 2.13548 1.93685 2.21084 2.18360 2.10718 1.99240 1.97545 1.87222 1.88373 1.83919 1.96306 1.92814 1.92087 1.92221 1.98686 1.85684 1.88501 1.88705 1.93140 1.95740 1.93102 1.89139 1.85773 1.89150 1.81626 1.93860 1.98274 1.90841 1.93081 1.88601 1.94948 2.09993 2.23373 1.91214 2.23645 2.13420 2.18152 2.20002 1.90163 1.95836 1.91504 1.92286 1.89491 1.90874 1.86119 2.00344 1.90114 1.92202 1.89145 1.89173 1.84749 2.20751 1.99442 2.08121 2.11100 2.13156 2.04063 -0.00476 -3.14017 1.33500 -2.92706 -0.84922 0.05570 2.65395 -2.48578 0.11246 -2.45065 0.06945 0.00911 2.52920 0.65303 2.75692 -1.45590 -0.55637 1.54752 -2.66530 -3.06123 -0.95734 1.11303 1.58089 -2.63273 -0.51556 2.80657 -1.40705 0.71012 -1.00126 1.06831 -3.09771 2.34986 -0.17869 -0.10980 -2.63836 2.46825 -0.67583 -2.55245 0.58666 -0.11580 3.02331 2.23032 -0.90476 -2.83823 0.30987 -0.29346 2.85464 -0.00302 3.14057 3.14110 0.00150 -2.11778 2.12359 0.00108 1.02193 -1.01989 3.14079 2.11367 -0.00064 -2.11481 -1.02613 -3.14044 1.02858 2.14010 0.08851 -2.04200 0.09945 -1.95213 2.20054 -2.00232 2.22927 0.09877 -2.20751 0.94469 -0.09792 3.05428 2.02665 -1.10434 3.06057 -0.07440 -1.15025 1.99796 0.92487 -2.21010 0.05174 -3.11971 -3.10146 0.01027 3.05235 -1.12280 0.92122 -0.07675 2.03130 -2.20787 -3.11824 0.01664 0.05113 -3.09717 -1.47370 2.68553 0.66668 1.63461 -0.48935 -2.50820 0.10003 -3.05120 2.22926 -0.92197 -2.05657 1.07539 3.13427 -0.00711 0.00275 -3.13863 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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1.07523 3.13429 -0.00709 0.00276 -3.13862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.003118 0.000903 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -6.411697e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.8479913209 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 -0.0480781904 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.256623 0.000000 4.632839 5.554373 0.000000 3.601147 3.180839 7.349947 0.000000 3.737353 3.000928 7.976048 1.509109 0.000000 2.329390 2.407757 6.644122 1.537326 1.534152 0.000000 4.517564 4.607629 8.094332 1.517024 2.623381 2.584536 0.000000 4.102487 3.148232 7.028341 1.516008 2.593888 2.641820 2.531023 0.000000 4.752348 4.320567 9.220875 2.632681 1.479853 2.599112 3.090280 3.894056 0.000000 1.354565 1.220090 5.490220 2.626042 2.598407 1.471247 3.855575 3.061955 3.811164 0.000000 5.840790 5.132564 10.322672 3.817390 2.525009 3.813034 4.300319 4.876989 1.342979 4.838363 0.000000 1.455496 2.681316 3.594112 4.868925 4.972136 3.686903 5.876174 5.070955 6.052053 2.396424 7.036989 0.000000 6.359584 5.142543 10.626103 4.452044 3.096631 4.500053 5.247324 5.138091 2.529795 5.204518 1.506366 7.365412 0.000000 6.987747 6.540296 11.566097 5.053410 3.893154 5.020255 5.205100 6.224390 2.479300 6.131565 1.507855 8.223474 2.530171 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0.5453417 0.1120567 0.1085868 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= 1.71D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.44D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639830977632 -965.639830978 1 9.613206911854e+02 -5.794925910418e+03 2.094148975680e+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. 14914 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 144 IRICut= 360 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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 5.71D+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= 3.38D+01 1.28D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 3.64D-01 5.58D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 1.16D-03 3.19D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.82D-06 1.06D-04. 108 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.90D-09 4.53D-06. 34 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 7.29D-12 2.02D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 9.08D-15 8.71D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 865 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 398.479 33.415 324.107 12.310 2.894 305.823 386.432 34.949 323.635 11.452 4.508 308.338 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT59917.900S Wed Oct 9 18:34:13 2024 -19.17643 -19.12179 -19.12164 -10.31333 -10.26714 -10.24441 -10.20862 -10.19878 -10.18735 -10.18614 -10.18422 -10.17846 -10.17796 -10.17792 -10.17587 -10.16825 -10.16098 -10.15946 -10.15647 -10.15558 -10.15500 -10.15494 -1.11597 -1.04998 -1.03004 -0.88521 -0.87325 -0.80658 -0.80271 -0.76093 -0.74724 -0.73336 -0.71004 -0.69025 -0.68625 -0.68045 -0.67352 -0.63164 -0.57890 -0.56634 -0.56182 -0.55249 -0.53583 -0.51308 -0.50262 -0.49466 -0.48082 -0.47452 -0.46695 -0.46551 -0.46183 -0.44899 -0.44453 -0.42983 -0.42752 -0.42545 -0.41602 -0.41427 -0.40798 -0.40052 -0.39719 -0.39309 -0.39056 -0.38497 -0.38166 -0.37841 -0.37699 -0.36850 -0.36418 -0.36252 -0.35699 -0.35150 -0.34194 -0.32770 -0.32141 -0.31965 -0.29762 -0.28221 -0.27055 -0.26714 -0.26364 -0.22741 -0.06237 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3.81755 3.83138 3.83607 3.84215 3.84620 3.85477 3.85821 3.87198 3.89039 3.92850 3.99175 4.05070 4.08163 4.14791 4.19641 4.21247 4.26865 4.28202 4.30475 4.31606 4.40732 4.44994 4.53929 4.57338 4.59752 5.07467 5.09014 5.11556 5.21425 5.29309 5.40195 5.65882 5.73302 5.89227 23.65284 23.69778 23.77901 23.80785 23.83222 23.86595 23.87700 23.89269 23.91391 23.94155 23.95302 23.97703 23.98907 23.99686 23.99964 24.01797 24.20065 24.24857 24.27287 49.93235 50.01675 50.02350 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 0.096897 -0.350672 -0.452402 0.280923 0.535803 -0.126512 -0.598954 -0.591424 -0.192224 -0.407464 0.151626 -0.484970 -0.775733 -0.646012 -0.120613 0.154040 1.103630 -0.194508 -0.588393 -0.877246 0.041841 -0.501937 0.168892 0.191719 0.153953 0.163283 0.160489 0.162750 0.159339 0.155830 0.139162 0.234533 0.164549 0.162831 0.152467 0.160410 0.150871 0.158491 0.242400 0.223842 0.178931 0.197561 0.191385 0.185267 0.196595 0.165641 0.160596 0.162517 -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 0.096897 -0.350672 -0.452402 0.280923 0.704695 0.065207 -0.121230 -0.113505 -0.053062 -0.407464 0.151626 -0.250436 -0.295887 -0.176240 0.345629 0.154040 1.103630 -0.194508 -0.020516 -0.495384 0.207483 -0.178823 0.00000 -1.59869309e+00 -2.34382738e+00 4.54531986e-01 3.98478713e+02 3.34146615e+01 3.24107078e+02 1.23102095e+01 2.89412482e+00 3.05822874e+02 -6.5727 -5.0571 -0.0006 0.0004 0.0008 5.5305 8.3594 19.0927 28.4966 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 8.0127 18.9320 28.4139 35.4760 37.4841 65.0207 77.0502 89.7147 97.4068 105.7460 127.1776 127.8489 136.5341 141.8145 162.3413 171.4868 185.8185 207.4779 220.8036 246.7767 271.6562 293.4573 296.1029 302.9491 334.2362 350.6490 358.1232 373.5111 403.5312 438.5830 445.3414 467.1006 503.9792 516.2448 525.2466 552.0757 554.5681 583.6313 592.3365 635.6196 656.5804 706.6404 738.5404 761.7311 789.5924 833.9628 839.0511 870.0930 879.7834 898.7125 910.8847 926.3088 944.8414 962.0231 968.6341 972.8855 979.2430 987.4263 1006.6873 1011.6266 1028.7227 1035.1431 1038.0942 1048.6945 1061.6128 1062.6830 1077.1483 1086.9724 1096.9116 1097.9990 1113.2631 1126.6309 1158.7404 1171.2537 1186.1303 1210.2219 1212.5184 1236.4932 1259.9405 1275.1593 1314.5219 1315.6824 1323.6531 1336.8317 1347.8497 1365.4150 1374.3562 1395.7402 1404.4794 1407.4400 1410.3185 1412.5190 1417.1417 1424.2140 1437.3896 1451.7348 1451.8674 1455.3969 1458.5732 1467.1316 1470.0163 1472.0416 1476.0475 1479.3772 1480.7802 1488.5265 1497.4555 1651.2026 1680.9617 1688.3298 1701.7317 1713.5265 3003.2477 3011.6659 3020.1841 3023.9155 3024.0562 3025.8016 3045.9988 3050.3478 3052.1848 3067.8069 3073.5408 3074.2155 3077.3354 3077.9373 3093.7699 3111.5106 3116.9464 3118.2906 3123.2459 3123.4505 3126.9955 3136.2399 3138.4905 3164.5899 3176.4814 3209.7351 4.0215 4.6854 3.5030 3.7510 4.1025 4.3446 3.0321 5.3749 3.1786 1.4489 1.0997 1.8135 2.5825 2.1575 2.6198 2.3784 1.2941 1.4217 2.3629 1.3979 3.2735 2.2458 3.7615 2.7716 3.2643 5.0085 3.1372 3.4574 2.4983 2.7328 3.0078 2.4456 3.4105 3.1570 2.2930 2.9720 1.5863 2.7718 3.6246 4.2469 3.9073 4.6749 3.6701 4.1459 4.0188 3.5400 3.6403 2.6903 1.6775 2.6703 2.4903 3.2896 1.3639 1.8680 1.3995 2.1265 1.4748 1.4952 1.7428 1.3389 1.2070 1.9016 2.0881 2.2889 1.6704 2.3495 1.7325 1.8812 1.6436 1.4649 2.0550 1.9213 2.2791 2.5763 1.3440 2.1425 1.9086 1.2894 2.4956 1.6542 1.9413 1.3226 1.9709 1.7628 1.3919 1.3772 1.7167 1.3519 1.3121 1.6229 1.3974 1.2596 1.2462 1.1146 1.1976 1.0764 1.5879 1.0454 1.1668 1.0909 1.0418 1.0458 1.0711 1.0656 1.1000 1.0574 1.2651 9.8951 11.4254 4.5751 9.4289 6.1854 1.0379 1.0413 1.0384 1.0388 1.0574 1.0413 1.0999 1.0994 1.1010 1.0620 1.0983 1.1021 1.1015 1.0856 1.1006 1.0997 1.1031 1.0966 1.0607 1.0981 1.1007 1.0899 1.0879 1.0875 1.0882 1.1156 0.0002 0.0010 0.0017 0.0028 0.0034 0.0108 0.0106 0.0255 0.0178 0.0095 0.0105 0.0175 0.0284 0.0256 0.0407 0.0412 0.0263 0.0361 0.0679 0.0502 0.1423 0.1139 0.1943 0.1499 0.2149 0.3628 0.2371 0.2842 0.2397 0.3097 0.3515 0.3144 0.5104 0.4957 0.3727 0.5337 0.2874 0.5563 0.7493 1.0109 0.9924 1.3754 1.1795 1.4173 1.4762 1.4506 1.5099 1.2000 0.7650 1.2707 1.2174 1.6630 0.7174 1.0186 0.7736 1.1859 0.8332 0.8590 1.0406 0.8073 0.7526 1.2005 1.3258 1.4831 1.1092 1.5633 1.1843 1.3095 1.1652 1.0405 1.5006 1.4368 1.8030 2.0823 1.1141 1.8489 1.6533 1.1615 2.3341 1.5848 1.9764 1.3489 2.0345 1.8561 1.4898 1.5128 1.9105 1.5517 1.5250 1.8941 1.6376 1.4807 1.4746 1.3321 1.4579 1.3366 1.9720 1.3047 1.4626 1.3835 1.3264 1.3352 1.3750 1.3740 1.4211 1.3804 1.6714 15.8954 19.0212 7.6837 16.0876 10.7004 5.5158 5.5647 5.5807 5.5965 5.6972 5.6172 6.0124 6.0272 6.0429 5.8888 6.1128 6.1366 6.1461 6.0595 6.2067 6.2727 6.3142 6.2824 6.0961 6.3121 6.3410 6.3160 6.3139 6.4168 6.4692 6.7718 0.5516 2.8102 1.3480 0.7144 2.3003 3.9143 0.8025 3.0903 7.0982 0.6380 1.1162 0.8956 0.6963 0.3712 6.4986 0.7174 2.1117 0.6595 2.6432 2.1386 1.9286 4.7126 9.5789 1.4786 9.0656 24.6830 1.0319 7.3379 4.6502 2.4488 9.0072 2.9229 17.1886 3.8828 2.0960 27.9794 16.6633 0.8894 6.8061 21.5244 3.0606 9.3879 13.9332 53.0075 12.5911 7.5288 37.0345 2.8327 98.6764 26.1714 3.1009 31.8625 107.9343 15.4881 1.6152 28.4465 26.3304 19.2622 136.0264 26.2762 39.3792 43.2483 46.2481 17.4238 9.8933 4.7565 4.5565 74.9480 3.0126 52.7637 32.0860 430.4797 476.4826 180.0326 7.1919 74.2967 57.3903 48.3615 39.9733 6.4068 74.0359 5.9377 72.2448 8.3969 26.7729 42.9780 42.3342 91.7164 7.8974 104.2815 20.7701 17.5276 6.5805 19.1599 10.9387 41.1612 56.6715 0.0993 4.9067 62.4526 30.4657 7.4196 11.3829 2.9613 10.2236 29.6694 8.3028 1132.3281 711.3480 40.9013 75.5911 21.4112 52.4432 82.8921 26.5231 89.8706 24.5102 10.0494 28.0034 48.6587 11.4036 5.8529 7.1020 18.8503 85.6968 16.7562 46.1777 29.8367 5.2854 39.9359 18.4727 20.2232 18.5233 19.6856 22.5017 11.3929 9.3509 17.7093 0.01 -0.07 -0.04 0.00 -0.09 -0.05 -0.05 0.05 0.00 0.05 -0.09 -0.01 0.01 -0.04 -0.02 0.00 -0.10 -0.05 0.07 -0.12 -0.01 0.10 -0.09 0.03 -0.02 -0.01 -0.04 0.01 -0.09 -0.05 -0.08 0.09 0.01 0.02 -0.05 -0.03 -0.13 0.21 0.09 -0.11 0.11 -0.01 -0.03 -0.03 -0.03 0.04 -0.01 0.00 0.02 0.03 0.02 -0.02 0.02 -0.00 0.09 -0.02 0.02 0.03 0.07 0.05 0.02 0.11 0.06 -0.00 0.11 0.04 0.01 -0.00 -0.01 -0.01 -0.12 -0.08 0.03 -0.12 -0.04 0.09 -0.17 -0.01 0.09 -0.09 0.02 0.12 -0.07 0.05 0.12 -0.13 0.03 0.09 -0.06 0.03 0.00 -0.09 -0.09 0.04 -0.07 -0.03 -0.09 0.28 0.19 -0.25 0.27 0.04 -0.10 0.18 0.09 -0.08 0.15 0.08 -0.08 0.03 -0.06 -0.20 0.16 -0.05 -0.06 -0.03 -0.04 -0.03 -0.04 -0.04 0.10 0.01 0.04 0.08 -0.03 0.00 0.11 -0.05 0.01 0.02 0.09 0.05 0.07 0.06 0.08 0.02 0.15 0.08 -0.01 0.15 0.05 -0.01 0.08 0.02 0.02 0.01 -0.09 -0.00 -0.01 -0.08 -0.02 0.02 0.23 0.04 0.02 -0.06 0.02 -0.01 -0.02 0.03 0.01 -0.06 0.09 0.06 -0.05 0.02 0.01 -0.11 0.04 -0.01 0.04 0.01 0.00 -0.08 0.01 -0.03 0.10 0.02 0.04 -0.08 -0.06 -0.05 0.11 0.04 -0.03 0.16 0.02 0.03 -0.01 0.02 0.02 -0.09 -0.00 0.02 0.02 -0.01 0.02 0.10 0.02 0.01 -0.20 -0.03 0.00 0.07 -0.12 -0.05 0.07 -0.18 -0.08 0.02 -0.01 -0.04 -0.03 0.06 0.03 -0.04 0.11 0.06 -0.02 0.10 0.08 -0.08 0.09 0.05 -0.03 0.02 0.01 -0.09 0.03 0.04 -0.14 -0.02 -0.01 -0.11 0.09 0.00 0.04 0.03 0.07 -0.09 -0.05 -0.04 0.16 -0.10 -0.06 0.13 -0.07 -0.06 0.06 0.05 -0.03 0.21 0.09 -0.01 0.16 0.01 -0.04 0.18 -0.04 0.03 -0.05 0.10 0.03 -0.02 0.01 0.01 -0.16 -0.05 -0.04 -0.28 0.11 0.07 -0.26 -0.01 0.02 0.15 0.01 0.02 0.04 -0.14 -0.07 0.12 -0.24 -0.12 0.03 -0.16 -0.06 -0.03 -0.02 -0.05 -0.04 -0.03 -0.01 0.01 -0.08 0.01 0.01 0.07 -0.00 0.08 0.01 0.05 0.07 0.01 -0.01 0.03 0.11 -0.03 0.08 0.11 0.00 0.11 -0.02 0.08 0.06 -0.01 -0.02 0.00 0.05 0.02 -0.03 -0.03 -0.05 -0.06 0.18 -0.10 -0.14 0.01 0.05 -0.04 -0.05 -0.03 -0.08 -0.02 -0.03 -0.05 -0.04 -0.01 -0.02 -0.06 -0.01 -0.02 0.01 -0.03 -0.06 -0.04 0.02 0.03 -0.08 0.07 0.05 -0.11 0.09 0.01 0.01 0.08 0.09 -0.00 -0.04 -0.00 0.08 -0.03 0.06 0.14 -0.07 0.07 0.14 0.00 0.13 0.15 0.03 0.15 0.14 -0.05 0.10 0.09 0.02 0.11 -0.11 0.15 0.12 -0.04 -0.06 -0.05 0.15 -0.13 -0.30 0.32 -0.16 -0.09 0.19 -0.09 -0.11 -0.01 0.06 -0.17 -0.09 0.12 0.03 0.08 -0.01 0.01 -0.08 -0.01 -0.12 -0.02 -0.07 -0.10 0.01 -0.02 -0.03 -0.02 -0.05 -0.09 0.05 -0.04 -0.08 -0.04 0.02 0.04 -0.01 0.00 0.07 -0.09 0.09 0.09 -0.14 0.13 0.03 -0.11 0.08 -0.03 0.02 0.04 -0.03 0.03 0.12 0.04 0.06 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Gaussian 16 9-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 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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 CONF204 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 1773.8479913209 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 -0.0480781904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256623 0.000000 4.632839 5.554373 0.000000 3.601147 3.180839 7.349947 0.000000 3.737353 3.000928 7.976048 1.509109 0.000000 2.329390 2.407757 6.644122 1.537326 1.534152 0.000000 4.517564 4.607629 8.094332 1.517024 2.623381 2.584536 0.000000 4.102487 3.148232 7.028341 1.516008 2.593888 2.641820 2.531023 0.000000 4.752348 4.320567 9.220875 2.632681 1.479853 2.599112 3.090280 3.894056 0.000000 1.354565 1.220090 5.490220 2.626042 2.598407 1.471247 3.855575 3.061955 3.811164 0.000000 5.840790 5.132564 10.322672 3.817390 2.525009 3.813034 4.300319 4.876989 1.342979 4.838363 0.000000 1.455496 2.681316 3.594112 4.868925 4.972136 3.686903 5.876174 5.070955 6.052053 2.396424 7.036989 0.000000 6.359584 5.142543 10.626103 4.452044 3.096631 4.500053 5.247324 5.138091 2.529795 5.204518 1.506366 7.365412 0.000000 6.987747 6.540296 11.566097 5.053410 3.893154 5.020255 5.205100 6.224390 2.479300 6.131565 1.507855 8.223474 2.530171 0.000000 2.492532 3.127073 2.438548 5.231477 5.657065 4.415151 6.216415 5.016689 6.925139 3.128021 7.960545 1.529975 8.200035 9.248479 0.000000 2.388632 4.139285 3.481848 5.963900 6.085718 4.691777 6.743855 6.338321 6.981927 3.644664 7.994356 1.510519 8.477830 9.025715 2.418309 0.000000 3.397370 5.004329 2.406342 6.797685 7.126975 5.692035 7.507252 6.971990 8.122196 4.615049 9.189693 2.369219 9.655596 10.261649 2.429160 1.350331 0.000000 3.490340 4.597876 1.229050 6.487994 6.983588 5.622859 7.288028 6.346047 8.169719 4.440869 9.252602 2.401446 9.591014 10.462672 1.516160 2.303621 1.468281 0.000000 2.955665 4.829670 4.889368 6.375780 6.267766 4.945443 7.042569 7.047762 6.877958 4.169698 7.807696 2.598583 8.411801 8.642871 3.833535 1.485260 2.549115 3.757210 0.000000 4.755283 6.488668 3.003805 8.121135 8.480710 7.008670 8.688799 8.353031 9.387752 6.035087 10.469589 3.832171 11.014780 11.451749 3.860181 2.561215 1.496708 2.596788 3.188758 0.000000 5.217957 7.193983 3.765617 8.270612 8.784844 7.258859 8.577728 8.601262 9.600809 6.536402 10.767434 4.655528 11.486406 11.653814 4.682484 3.393377 2.533972 3.483560 3.775651 1.511320 0.000000 4.762760 6.848451 4.123706 7.434114 8.066990 6.535465 7.561663 7.843433 8.829809 6.036988 10.056646 4.564134 10.887502 10.899045 4.636553 3.500705 2.947352 3.722110 3.845465 2.540076 1.331978 0.000000 3.997880 2.626802 8.003685 2.176923 1.083752 2.191675 3.507508 2.673800 2.184899 2.694943 2.765266 5.008887 2.765203 4.261982 5.612718 6.274639 7.299509 7.039968 6.563651 8.721845 9.190389 8.590323 0.000000 2.437089 3.282354 6.838562 2.220920 2.243323 1.082808 2.676053 3.514111 2.772572 2.154241 4.039716 3.886092 4.998046 4.994446 4.779255 4.568410 5.608846 5.777140 4.572749 6.786077 6.871082 6.060384 3.095618 0.000000 4.611055 5.026055 8.477171 2.184160 2.812079 2.709389 1.090680 3.488997 2.826593 4.113022 4.050790 6.045977 5.238948 4.717696 6.604257 6.740827 7.597589 7.587623 6.811979 8.695487 8.507257 7.458243 3.852286 2.397059 0.000000 4.542316 4.901656 7.590550 2.151965 3.502218 3.072242 1.094279 2.743841 4.126196 4.106882 5.372575 5.815555 6.291776 6.270859 5.960755 6.588373 7.181337 6.893283 7.012288 8.286688 8.057455 6.981120 4.316556 3.083339 1.767468 0.000000 5.526686 5.325331 9.011353 2.152969 3.078366 3.470803 1.094912 2.813787 3.346798 4.732216 4.338095 6.857082 5.202833 5.156291 7.128247 7.795581 8.548609 8.252309 8.110550 9.750628 9.640671 8.610842 3.832705 3.670526 1.770258 1.769539 0.000000 5.182103 4.112420 8.005704 2.143273 3.092767 3.525666 2.752873 1.094575 4.165779 4.104194 4.987279 6.160355 5.165771 6.268157 6.062066 7.432155 8.051950 7.384483 8.119039 9.422880 9.630704 8.828231 3.122115 4.340639 3.778838 3.038886 2.589384 0.000000 4.050342 3.487316 6.360614 2.159504 3.467547 3.080052 2.802168 1.094877 4.757771 3.299430 5.846214 4.910378 6.198248 7.147303 4.605772 6.085694 6.533338 5.802020 6.935916 7.850980 8.010357 7.223053 3.650056 3.798192 3.783751 2.566851 3.208919 1.769596 0.000000 3.977771 2.478491 6.771965 2.179666 2.727748 2.834304 3.487438 1.089758 4.148317 2.807994 4.978127 4.729068 4.961710 6.430554 4.643994 6.129415 6.778511 6.081563 6.907741 8.225874 8.663073 8.053924 2.390375 3.863200 4.339607 3.766301 3.796964 1.768429 1.771351 0.000000 4.866129 4.912134 9.348832 2.891672 2.182425 2.800720 2.860516 4.333675 1.086970 4.165148 2.082194 6.257053 3.489712 2.637351 7.175012 7.002727 8.127397 8.292016 6.779893 9.290439 9.343533 8.480412 3.112782 2.565064 2.234652 3.836794 3.206118 4.631861 5.036127 4.781460 0.000000 2.071230 2.503159 4.256175 5.202124 5.019755 3.964814 6.373741 5.388663 6.059968 2.582774 6.878554 1.092152 7.027006 8.083689 2.193439 2.151411 3.077627 3.128344 2.914175 4.469355 5.477195 5.524821 4.867866 4.285913 6.537551 6.469371 7.295909 6.442492 5.409949 4.865130 6.405652 0.000000 7.322224 6.019701 11.512164 5.038383 3.853589 5.345483 5.686441 5.596203 3.239227 6.121978 2.145698 8.349067 1.096370 2.778888 9.097113 9.499540 10.647980 10.516018 9.473338 12.022362 12.464568 11.821500 3.531507 5.859342 5.734083 6.745338 5.431938 5.411255 6.680502 5.477434 4.114259 8.034812 0.000000 6.709494 5.534463 10.993021 5.307537 3.855750 5.098037 6.156962 6.029697 3.241834 5.643365 2.146665 7.607844 1.096370 2.779185 8.560239 8.649743 9.881434 9.915934 8.462186 11.207832 11.757205 11.245427 3.475858 5.524436 6.055973 7.188907 6.205232 6.154544 7.066753 5.752633 4.116709 7.144410 1.755671 0.000000 5.825029 4.325868 9.866189 4.002972 2.717473 4.083126 5.043085 4.440694 2.721213 4.578884 2.187303 6.729494 1.089955 3.493402 7.439064 7.956016 9.069865 8.879767 8.058563 10.481107 11.029346 10.480836 2.048813 4.781913 5.227956 6.010835 5.056938 4.516528 5.506307 4.096722 3.797063 6.362569 1.768811 1.770122 0.000000 7.889063 7.279412 12.406800 5.592855 4.537413 5.803813 5.650719 6.633021 3.204869 6.948031 2.154763 9.134435 2.790473 1.096596 10.075969 10.004839 11.215033 11.336785 9.685808 12.434979 12.624455 11.834415 4.824437 5.859710 5.254809 6.729056 5.390736 6.498458 7.592195 6.868291 3.408881 8.996565 2.589630 3.128375 3.799645 0.000000 6.923526 6.812940 11.511558 5.053324 4.088539 4.987303 4.935949 6.369311 2.609942 6.218340 2.170041 8.235131 3.482285 1.092401 9.286809 8.904643 10.121182 10.406133 8.443091 11.229587 11.298747 10.472192 4.694866 4.743488 4.258583 5.941826 4.945823 6.458983 7.187381 6.721509 2.297541 8.216047 3.782435 3.783609 4.337513 1.775070 0.000000 7.320762 6.881375 11.923623 5.833992 4.536973 5.573784 6.121223 7.000605 3.205028 6.527503 2.154528 8.459331 2.791217 1.096650 9.591202 9.198554 10.486708 10.779404 8.695970 11.645872 11.922861 11.255177 4.782272 5.521379 5.601160 7.170708 6.166927 7.127678 7.931881 7.087970 3.408647 8.208495 3.130445 2.590755 3.800450 1.756660 1.775181 0.000000 2.518253 3.082944 2.810826 4.581038 5.263897 4.023988 5.456487 4.245901 6.584735 2.956017 7.700055 2.176520 8.010155 9.002595 1.092748 3.108826 3.118352 2.142525 4.440332 4.468484 4.998821 4.687371 5.306355 4.429336 5.946421 5.092142 6.331177 5.260868 3.681862 4.024242 6.794514 2.965646 8.837480 8.501610 7.249237 9.768749 9.001605 9.463116 0.000000 3.233258 3.141277 2.757891 5.642283 5.969566 4.924401 6.779376 5.217145 7.304265 3.540301 8.231499 2.206187 8.273686 9.591587 1.090851 3.231004 3.211598 2.157312 4.601042 4.576663 5.564828 5.647881 5.726926 5.460561 7.259910 6.595889 7.605823 6.201229 4.885469 4.642949 7.695887 2.386329 9.138644 8.600407 7.420376 10.375739 9.746168 9.902469 1.767245 0.000000 3.972030 5.894613 5.131873 7.363594 7.305932 5.959387 7.927562 8.042031 7.859397 5.230269 8.790678 3.523385 9.442459 9.546975 4.561527 2.148941 2.729970 4.142407 1.090049 2.810915 3.281340 3.571108 7.639735 5.503899 7.646275 7.826149 9.010114 9.113848 7.861264 7.939034 7.683841 3.866674 10.506671 9.464726 9.123607 10.604659 9.284079 9.569876 5.191753 5.339412 0.000000 2.698255 4.748731 5.450151 5.757780 5.667823 4.337404 6.266135 6.607736 6.145744 3.867255 7.127372 2.906647 7.888703 7.876187 4.194234 2.121986 3.222439 4.301701 1.095021 3.891332 4.128592 3.845581 6.118644 3.778437 5.924524 6.263793 7.338078 7.642134 6.532769 6.609890 5.922082 3.351634 8.928409 7.997662 7.630206 8.919227 7.581960 7.983788 4.565099 5.060621 1.774134 0.000000 3.242593 4.723965 5.508822 6.565333 6.213983 5.064885 7.376762 7.255550 6.756989 4.228755 7.534963 2.833461 8.013615 8.355864 4.216931 2.127824 3.278598 4.352516 1.095301 3.988168 4.768996 4.931455 6.388820 4.789698 7.136549 7.492841 8.402833 8.309828 7.289709 6.994934 6.769823 2.723686 9.099463 7.937061 7.675566 9.411086 8.256009 8.289328 4.930544 4.788637 1.783137 1.756584 0.000000 5.510443 7.027581 2.667139 8.814288 9.230766 7.780344 9.431100 8.886036 10.228381 6.714155 11.307103 4.441373 11.771143 12.354236 4.147246 3.375471 2.122431 2.700742 4.176532 1.095743 2.128062 3.256764 9.396327 7.656372 9.528010 8.980058 10.466280 9.939446 8.321903 8.700464 10.188962 5.013864 12.764111 11.975601 11.168721 13.317857 12.175277 12.560783 4.778565 4.685558 3.826963 4.937661 4.872739 0.000000 5.143978 6.879681 3.936098 8.644567 8.836955 7.405810 9.249846 8.990245 9.641299 6.431903 10.647745 4.203622 11.183833 11.558075 4.526755 2.792931 2.137658 3.423898 2.970463 1.095844 2.128343 3.207059 9.063825 7.127541 9.165602 8.942248 10.327569 10.076428 8.587938 8.819469 9.539760 4.647855 12.227171 11.274780 10.703333 12.579962 11.340017 11.652998 5.254718 5.173339 2.324183 3.807723 3.611638 1.748592 0.000000 6.295905 8.270316 4.500295 9.332417 9.852271 8.325532 9.585146 9.666864 10.632995 7.620092 11.795663 5.702715 12.537733 12.639225 5.696142 4.392856 3.493348 4.404007 4.639444 2.195520 1.088182 2.091537 10.271073 7.899910 9.483893 9.033759 10.644132 10.686734 9.049771 9.740949 10.338265 6.476506 13.522122 12.787950 12.097952 13.620217 12.250178 12.887860 6.029100 6.525232 3.966164 5.018438 5.584197 2.475317 2.528741 0.000000 5.588912 7.703786 5.029663 7.937734 8.651294 7.140773 7.867221 8.400028 9.327401 6.816250 10.581314 5.553897 11.511538 11.337927 5.614273 4.533292 4.031644 4.734941 4.734918 3.518451 2.106578 1.084920 9.264568 6.572893 7.703870 7.213839 8.884484 9.328573 7.738898 8.724446 8.872549 6.536335 12.414069 11.908056 11.161803 12.251495 10.822968 11.734535 5.542472 6.639947 4.393636 4.584309 5.826424 4.142232 4.104301 2.421666 0.000000 3.771988 5.859592 3.879559 6.350454 7.001163 5.469941 6.516759 6.772732 7.799966 5.007123 9.040825 3.750527 9.859693 9.927897 3.882887 2.920507 2.640982 3.269936 3.397263 2.823493 2.119223 1.085703 7.529963 5.028968 6.449560 5.966557 7.571810 7.762292 6.182880 6.997466 7.483305 4.770434 10.778004 10.255059 9.440872 10.844085 9.533042 10.320723 3.823192 4.948495 3.436014 3.250629 4.470453 3.623382 3.539103 3.074305 1.849961 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:.5404,-.1744,-.2363;-.7527,1.1187,-1.5585;4.635,1.9751,-.5144;-2.4963,1.2262,1.0998;-3.1491,.3369,.07;-1.6736,.1153,.4271;-2.7859,1.0252,2.5753;-2.2459,2.676,.7343;-4.1375,-.7119,.406;-.6307,.422,-.5643;-5.236,-1.0368,-.2949;1.6668,.0448,-1.1318;-5.6731,-.3762,-1.5761;-6.1534,-2.1369,.1764;2.3034,1.4268,-.9719;2.745,-.94,-.7454;3.9234,-.3236,-.5111;3.7529,1.1289,-.6418;2.4436,-2.3927,-.6757;5.2319,-.9439,-.1328;5.4044,-1.2075,1.3454;4.4822,-1.0423,2.2922;-3.2759,.8201,-.8918;-1.4443,-.7295,1.0644;-2.8858,-.0267,2.846;-1.9775,1.4532,3.1759;-3.7143,1.5378,2.8475;-3.1122,3.2777,1.0268;-1.3726,3.0625,1.2698;-2.0823,2.8147,-.3341;-3.9389,-1.2705,1.3171;1.3263,-.1425,-2.1524;-6.676,.0504,-1.4562;-5.7473,-1.1201,-2.3781;-5.0069,.4185,-1.9116;-7.1679,-1.7526,.3364;-5.8067,-2.5918,1.1071;-6.2357,-2.9235,-.5833;1.8488,1.9753,-.1432;2.2325,2.0465,-1.8668;3.3334,-2.9888,-.4727;1.7101,-2.5803,.1154;1.9872,-2.7291,-1.6128;6.045,-.2883,-.4638;5.3709,-1.8884,-.6708;6.3904,-1.5755,1.6221;4.7022,-1.2666,3.3306;3.4832,-.6807,2.0684; 0.5453417 0.1120567 0.1085868 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= 1.71D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.44D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639830977598 -965.639830978 1 9.613206894214e+02 -5.794925911556e+03 2.094148978582e+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. PT492.800S Wed Oct 9 18:35:17 2024 -19.17643 -19.12179 -19.12164 -10.31333 -10.26714 -10.24441 -10.20862 -10.19878 -10.18735 -10.18614 -10.18422 -10.17846 -10.17796 -10.17792 -10.17587 -10.16825 -10.16098 -10.15946 -10.15647 -10.15558 -10.15500 -10.15494 -1.11597 -1.04998 -1.03004 -0.88521 -0.87325 -0.80658 -0.80271 -0.76093 -0.74724 -0.73336 -0.71004 -0.69025 -0.68625 -0.68045 -0.67352 -0.63164 -0.57890 -0.56634 -0.56182 -0.55249 -0.53583 -0.51308 -0.50262 -0.49466 -0.48082 -0.47452 -0.46695 -0.46551 -0.46183 -0.44899 -0.44453 -0.42983 -0.42752 -0.42545 -0.41602 -0.41427 -0.40798 -0.40052 -0.39719 -0.39309 -0.39056 -0.38497 -0.38166 -0.37841 -0.37699 -0.36850 -0.36418 -0.36252 -0.35699 -0.35150 -0.34194 -0.32770 -0.32141 -0.31965 -0.29762 -0.28221 -0.27055 -0.26714 -0.26364 -0.22741 -0.06237 -0.01801 0.00079 0.00410 0.01105 0.01400 0.01928 0.02146 0.02418 0.02926 0.03325 0.03778 0.04288 0.04385 0.04574 0.05080 0.05300 0.05452 0.05781 0.06164 0.06378 0.06633 0.07051 0.07567 0.07666 0.08086 0.08223 0.08516 0.08966 0.09122 0.09241 0.09539 0.10027 0.10217 0.10879 0.11203 0.11324 0.11829 0.12062 0.12568 0.12793 0.13190 0.13287 0.13357 0.13752 0.13793 0.13965 0.14160 0.14615 0.14699 0.15022 0.15511 0.15709 0.16193 0.16391 0.17077 0.17267 0.17708 0.18048 0.18124 0.18643 0.18700 0.18740 0.19526 0.19773 0.19889 0.19984 0.20112 0.20392 0.20700 0.20906 0.21212 0.21571 0.21760 0.21858 0.22109 0.22278 0.22518 0.22870 0.23274 0.23533 0.23857 0.23971 0.24261 0.24485 0.24637 0.25087 0.25263 0.25393 0.25688 0.26085 0.26135 0.26651 0.26968 0.27118 0.27350 0.27806 0.27879 0.28250 0.28461 0.28577 0.28857 0.29431 0.29556 0.30071 0.30491 0.30832 0.30909 0.31201 0.31789 0.31947 0.32213 0.32940 0.33021 0.33593 0.33784 0.34430 0.35291 0.35538 0.35775 0.35956 0.36552 0.36766 0.37201 0.37713 0.38257 0.39046 0.39391 0.39898 0.40384 0.40495 0.41286 0.42475 0.42908 0.43525 0.43743 0.44352 0.45202 0.46197 0.46454 0.46564 0.47333 0.48144 0.48332 0.49437 0.50349 0.50774 0.51262 0.52084 0.52883 0.53075 0.53431 0.54585 0.54834 0.55145 0.55898 0.56596 0.57007 0.57458 0.57945 0.58398 0.59107 0.59618 0.60220 0.60950 0.61260 0.62001 0.62488 0.62967 0.63077 0.63486 0.63812 0.64260 0.64859 0.65401 0.65815 0.66037 0.66720 0.66936 0.67076 0.67440 0.67999 0.68214 0.68840 0.69295 0.69398 0.69715 0.70259 0.70365 0.70753 0.71723 0.71992 0.72232 0.72476 0.73242 0.73460 0.73801 0.73895 0.74478 0.74729 0.75209 0.75226 0.75786 0.76490 0.76719 0.77347 0.77802 0.79407 0.79677 0.80562 0.80735 0.81381 0.82167 0.83133 0.83475 0.84045 0.84778 0.85258 0.86376 0.87888 0.88310 0.89136 0.89560 0.91396 0.92470 0.93800 0.94691 0.94706 0.95442 0.97048 0.98662 0.98959 1.00465 1.01085 1.02152 1.03335 1.04413 1.05439 1.07300 1.09094 1.09476 1.09597 1.10224 1.11329 1.13033 1.14248 1.14693 1.15385 1.15880 1.16686 1.17010 1.18079 1.18504 1.20815 1.21911 1.23810 1.25130 1.26186 1.27457 1.28089 1.30236 1.32248 1.32357 1.33107 1.33907 1.35561 1.36359 1.37676 1.39582 1.40572 1.40789 1.41535 1.42386 1.43464 1.43931 1.45026 1.46103 1.46293 1.46801 1.46859 1.47333 1.47722 1.47793 1.48463 1.49812 1.50396 1.50695 1.51430 1.52051 1.52547 1.53093 1.53184 1.54683 1.55818 1.56741 1.57765 1.58125 1.58691 1.58897 1.59532 1.59844 1.61321 1.62073 1.62252 1.63003 1.63652 1.64418 1.64816 1.65409 1.65694 1.66507 1.67450 1.67793 1.68190 1.69276 1.69634 1.70357 1.70441 1.71782 1.72190 1.72331 1.72987 1.73711 1.74385 1.75091 1.76094 1.76454 1.76649 1.77297 1.78376 1.78763 1.80141 1.81134 1.81829 1.82704 1.83118 1.83466 1.85173 1.85913 1.86069 1.87536 1.88227 1.89196 1.90200 1.90267 1.91231 1.92357 1.92803 1.94288 1.95377 1.96507 1.97393 1.98191 2.00648 2.01079 2.02067 2.02451 2.04361 2.04764 2.05380 2.06362 2.08144 2.08828 2.09606 2.11118 2.11402 2.12109 2.13033 2.14447 2.15111 2.15637 2.17246 2.17917 2.18161 2.19082 2.19682 2.21352 2.22228 2.23562 2.24088 2.25610 2.27824 2.29401 2.30195 2.31282 2.32578 2.34894 2.35100 2.37150 2.38103 2.39464 2.40221 2.42286 2.43465 2.44192 2.45177 2.45888 2.47142 2.47476 2.48675 2.49064 2.50526 2.51155 2.51614 2.52296 2.53271 2.54036 2.54185 2.55098 2.55384 2.55807 2.56340 2.56779 2.57664 2.57992 2.59226 2.59622 2.60892 2.61306 2.62126 2.63421 2.63888 2.64761 2.65788 2.66719 2.67218 2.67381 2.68384 2.69423 2.70962 2.72724 2.73148 2.73620 2.74532 2.75706 2.76106 2.77167 2.77524 2.78139 2.78473 2.79865 2.82389 2.82995 2.84290 2.85447 2.85711 2.87174 2.87972 2.88419 2.88934 2.89592 2.90351 2.92256 2.92730 2.94013 2.94814 2.95239 2.97033 2.98087 2.98201 3.00550 3.01636 3.04810 3.06054 3.07592 3.08105 3.09039 3.11204 3.12366 3.12929 3.14053 3.16716 3.17361 3.17476 3.19471 3.20717 3.22215 3.23059 3.24561 3.26408 3.29846 3.31230 3.33755 3.34978 3.36098 3.36845 3.45151 3.49692 3.52927 3.54852 3.58426 3.62147 3.65796 3.66859 3.67907 3.70066 3.76848 3.76932 3.78637 3.80289 3.81037 3.81755 3.83138 3.83607 3.84215 3.84620 3.85477 3.85821 3.87198 3.89039 3.92850 3.99175 4.05070 4.08163 4.14791 4.19641 4.21247 4.26865 4.28202 4.30475 4.31606 4.40732 4.44994 4.53929 4.57338 4.59752 5.07467 5.09014 5.11556 5.21425 5.29309 5.40195 5.65882 5.73302 5.89227 23.65284 23.69778 23.77901 23.80785 23.83222 23.86595 23.87700 23.89269 23.91391 23.94155 23.95302 23.97703 23.98907 23.99686 23.99964 24.01797 24.20065 24.24857 24.27287 49.93235 50.01675 50.02350 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 0.096897 -0.350672 -0.452402 0.280923 0.535803 -0.126512 -0.598954 -0.591424 -0.192224 -0.407464 0.151625 -0.484970 -0.775733 -0.646012 -0.120613 0.154040 1.103630 -0.194508 -0.588393 -0.877246 0.041841 -0.501937 0.168892 0.191719 0.153953 0.163283 0.160489 0.162750 0.159339 0.155830 0.139162 0.234533 0.164549 0.162831 0.152467 0.160410 0.150871 0.158491 0.242400 0.223842 0.178930 0.197561 0.191385 0.185267 0.196595 0.165641 0.160596 0.162517 -0.00000 -4.0635 -5.9574 1.1553 7.3032 -141.5903 -138.3384 -132.4358 -22.4454 -5.0912 6.1169 -4.1355 -0.8836 5.0190 -22.4454 -5.0912 6.1169 -146.9228 -18.8672 -0.1103 -33.8957 -138.3178 -13.6510 6.0458 -8.2228 1.2497 4.2097 -11461.7032 -1720.3957 -1263.8517 -590.6697 125.0764 -101.3661 33.1539 -14.2287 -3.3836 -2341.7516 -2102.5211 -486.9310 35.5755 -15.8322 4.2986 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES22 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction Bioallethrin CONF204 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.639831 RMSD=3.639e-09 Dipole=1.6361658,-2.3564897,-0.1608357 Quadrupole=-2.9361655,-1.0622373,3.9984028,16.4299567,-5.5990313,-3.3509714 PG=C01 [X(C19H26O3)] 0 -0.4339157112 -0.1811890637 0.2472307573 0 0.78349527 1.2420393921 1.506070322 0 -4.5528536521 1.9363341137 0.1304286413 0 2.6541502368 1.1275401691 -1.0640034778 0 3.2623193434 0.3435025035 0.0730206198 0 1.8077611334 0.0728964852 -0.3327553457 0 3.0170529842 0.7964665258 -2.4992925299 0 2.3755852151 2.6015784842 -0.8451564266 0 4.2736750779 -0.7198477853 -0.1177967727 0 0.7153859166 0.4563313559 0.5751331412 0 5.3389448479 -0.9666729184 0.6618630043 0 -1.6042994269 0.1052946883 1.063684459 0 5.7079977337 -0.1870616333 1.8968300163 0 6.2862725846 -2.0941619914 0.3378779707 0 -2.2424025142 1.4594538474 0.7476121771 0 -2.6550976386 -0.923193474 0.7177032189 0 -3.8250732456 -0.3445965202 0.3716151522 0 -3.6717926732 1.1156523315 0.3769576962 0 -2.3399698153 -2.3725369514 0.7957790799 0 -5.1089145451 -1.0121743564 -0.0107794061 0 -5.2069433099 -1.4112196098 -1.4651663301 0 -4.2407695933 -1.322016631 -2.377699306 0 3.3383930492 0.9137069882 0.9914967632 0 1.6160994874 -0.8290335922 -0.9004364371 0 3.1378372356 -0.2743722486 -2.6675127506 0 2.2359284883 1.1585464862 -3.1747097869 0 3.9538674553 1.2930805671 -2.7723966935 0 3.2506968839 3.1843412754 -1.149561274 0 1.5267265873 2.9273748543 -1.4551158568 0 2.158885143 2.8350214164 0.1970132117 0 4.1239760122 -1.3613788232 -0.9823960451 0 -1.3127730273 0.0157293224 2.112391829 0 6.712338972 0.2385969701 1.7866438269 0 5.7483097412 -0.8539512844 2.7661166326 0 5.0203479217 0.6270301228 2.1257274018 0 7.3045727699 -1.7141867453 0.1922541303 0 5.9889238657 -2.6359993043 -0.5628633743 0 6.337082166 -2.8073611576 1.1693864861 0 -1.7519007997 1.935526306 -0.1049496941 0 -2.2200018789 2.1588143161 1.5844814222 0 -3.2143287606 -2.9950630047 0.6056116177 0 -1.5672864733 -2.6228063121 0.0613422933 0 -1.9274861966 -2.616855007 1.7805891607 0 -5.9420366025 -0.3387198608 0.2194785353 0 -5.2671909929 -1.9053019989 0.604156476 0 -6.1754883039 -1.8144459005 -1.7540780929 0 -4.4080423649 -1.6425409266 -3.4006042222 0 -3.2566195888 -0.9298649123 -2.1401780634 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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:-.4339,-.1812,.2472;.7835,1.242,1.5061;-4.5529,1.9363,.1304;2.6542,1.1275,-1.064;3.2623,.3435,.073;1.8078,.0729,-.3328;3.0171,.7965,-2.4993;2.3756,2.6016,-.8452;4.2737,-.7198,-.1178;.7154,.4563,.5751;5.3389,-.9667,.6619;-1.6043,.1053,1.0637;5.708,-.1871,1.8968;6.2863,-2.0942,.3379;-2.2424,1.4595,.7476;-2.6551,-.9232,.7177;-3.8251,-.3446,.3716;-3.6718,1.1157,.377;-2.34,-2.3725,.7958;-5.1089,-1.0122,-.0108;-5.2069,-1.4112,-1.4652;-4.2408,-1.322,-2.3777;3.3384,.9137,.9915;1.6161,-.829,-.9004;3.1378,-.2744,-2.6675;2.2359,1.1585,-3.1747;3.9539,1.2931,-2.7724;3.2507,3.1843,-1.1496;1.5267,2.9274,-1.4551;2.1589,2.835,.197;4.124,-1.3614,-.9824;-1.3128,.0157,2.1124;6.7123,.2386,1.7866;5.7483,-.854,2.7661;5.0203,.627,2.1257;7.3046,-1.7142,.1923;5.9889,-2.636,-.5629;6.3371,-2.8074,1.1694;-1.7519,1.9355,-.105;-2.22,2.1588,1.5845;-3.2143,-2.9951,.6056;-1.5673,-2.6228,.0613;-1.9275,-2.6169,1.7806;-5.942,-.3387,.2195;-5.2672,-1.9053,.6042;-6.1755,-1.8144,-1.7541;-4.408,-1.6425,-3.4006;-3.2566,-.9299,-2.1402; 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 CONF204 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 1773.8479913209 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 -0.0480781904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256623 0.000000 4.632839 5.554373 0.000000 3.601147 3.180839 7.349947 0.000000 3.737353 3.000928 7.976048 1.509109 0.000000 2.329390 2.407757 6.644122 1.537326 1.534152 0.000000 4.517564 4.607629 8.094332 1.517024 2.623381 2.584536 0.000000 4.102487 3.148232 7.028341 1.516008 2.593888 2.641820 2.531023 0.000000 4.752348 4.320567 9.220875 2.632681 1.479853 2.599112 3.090280 3.894056 0.000000 1.354565 1.220090 5.490220 2.626042 2.598407 1.471247 3.855575 3.061955 3.811164 0.000000 5.840790 5.132564 10.322672 3.817390 2.525009 3.813034 4.300319 4.876989 1.342979 4.838363 0.000000 1.455496 2.681316 3.594112 4.868925 4.972136 3.686903 5.876174 5.070955 6.052053 2.396424 7.036989 0.000000 6.359584 5.142543 10.626103 4.452044 3.096631 4.500053 5.247324 5.138091 2.529795 5.204518 1.506366 7.365412 0.000000 6.987747 6.540296 11.566097 5.053410 3.893154 5.020255 5.205100 6.224390 2.479300 6.131565 1.507855 8.223474 2.530171 0.000000 2.492532 3.127073 2.438548 5.231477 5.657065 4.415151 6.216415 5.016689 6.925139 3.128021 7.960545 1.529975 8.200035 9.248479 0.000000 2.388632 4.139285 3.481848 5.963900 6.085718 4.691777 6.743855 6.338321 6.981927 3.644664 7.994356 1.510519 8.477830 9.025715 2.418309 0.000000 3.397370 5.004329 2.406342 6.797685 7.126975 5.692035 7.507252 6.971990 8.122196 4.615049 9.189693 2.369219 9.655596 10.261649 2.429160 1.350331 0.000000 3.490340 4.597876 1.229050 6.487994 6.983588 5.622859 7.288028 6.346047 8.169719 4.440869 9.252602 2.401446 9.591014 10.462672 1.516160 2.303621 1.468281 0.000000 2.955665 4.829670 4.889368 6.375780 6.267766 4.945443 7.042569 7.047762 6.877958 4.169698 7.807696 2.598583 8.411801 8.642871 3.833535 1.485260 2.549115 3.757210 0.000000 4.755283 6.488668 3.003805 8.121135 8.480710 7.008670 8.688799 8.353031 9.387752 6.035087 10.469589 3.832171 11.014780 11.451749 3.860181 2.561215 1.496708 2.596788 3.188758 0.000000 5.217957 7.193983 3.765617 8.270612 8.784844 7.258859 8.577728 8.601262 9.600809 6.536402 10.767434 4.655528 11.486406 11.653814 4.682484 3.393377 2.533972 3.483560 3.775651 1.511320 0.000000 4.762760 6.848451 4.123706 7.434114 8.066990 6.535465 7.561663 7.843433 8.829809 6.036988 10.056646 4.564134 10.887502 10.899045 4.636553 3.500705 2.947352 3.722110 3.845465 2.540076 1.331978 0.000000 3.997880 2.626802 8.003685 2.176923 1.083752 2.191675 3.507508 2.673800 2.184899 2.694943 2.765266 5.008887 2.765203 4.261982 5.612718 6.274639 7.299509 7.039968 6.563651 8.721845 9.190389 8.590323 0.000000 2.437089 3.282354 6.838562 2.220920 2.243323 1.082808 2.676053 3.514111 2.772572 2.154241 4.039716 3.886092 4.998046 4.994446 4.779255 4.568410 5.608846 5.777140 4.572749 6.786077 6.871082 6.060384 3.095618 0.000000 4.611055 5.026055 8.477171 2.184160 2.812079 2.709389 1.090680 3.488997 2.826593 4.113022 4.050790 6.045977 5.238948 4.717696 6.604257 6.740827 7.597589 7.587623 6.811979 8.695487 8.507257 7.458243 3.852286 2.397059 0.000000 4.542316 4.901656 7.590550 2.151965 3.502218 3.072242 1.094279 2.743841 4.126196 4.106882 5.372575 5.815555 6.291776 6.270859 5.960755 6.588373 7.181337 6.893283 7.012288 8.286688 8.057455 6.981120 4.316556 3.083339 1.767468 0.000000 5.526686 5.325331 9.011353 2.152969 3.078366 3.470803 1.094912 2.813787 3.346798 4.732216 4.338095 6.857082 5.202833 5.156291 7.128247 7.795581 8.548609 8.252309 8.110550 9.750628 9.640671 8.610842 3.832705 3.670526 1.770258 1.769539 0.000000 5.182103 4.112420 8.005704 2.143273 3.092767 3.525666 2.752873 1.094575 4.165779 4.104194 4.987279 6.160355 5.165771 6.268157 6.062066 7.432155 8.051950 7.384483 8.119039 9.422880 9.630704 8.828231 3.122115 4.340639 3.778838 3.038886 2.589384 0.000000 4.050342 3.487316 6.360614 2.159504 3.467547 3.080052 2.802168 1.094877 4.757771 3.299430 5.846214 4.910378 6.198248 7.147303 4.605772 6.085694 6.533338 5.802020 6.935916 7.850980 8.010357 7.223053 3.650056 3.798192 3.783751 2.566851 3.208919 1.769596 0.000000 3.977771 2.478491 6.771965 2.179666 2.727748 2.834304 3.487438 1.089758 4.148317 2.807994 4.978127 4.729068 4.961710 6.430554 4.643994 6.129415 6.778511 6.081563 6.907741 8.225874 8.663073 8.053924 2.390375 3.863200 4.339607 3.766301 3.796964 1.768429 1.771351 0.000000 4.866129 4.912134 9.348832 2.891672 2.182425 2.800720 2.860516 4.333675 1.086970 4.165148 2.082194 6.257053 3.489712 2.637351 7.175012 7.002727 8.127397 8.292016 6.779893 9.290439 9.343533 8.480412 3.112782 2.565064 2.234652 3.836794 3.206118 4.631861 5.036127 4.781460 0.000000 2.071230 2.503159 4.256175 5.202124 5.019755 3.964814 6.373741 5.388663 6.059968 2.582774 6.878554 1.092152 7.027006 8.083689 2.193439 2.151411 3.077627 3.128344 2.914175 4.469355 5.477195 5.524821 4.867866 4.285913 6.537551 6.469371 7.295909 6.442492 5.409949 4.865130 6.405652 0.000000 7.322224 6.019701 11.512164 5.038383 3.853589 5.345483 5.686441 5.596203 3.239227 6.121978 2.145698 8.349067 1.096370 2.778888 9.097113 9.499540 10.647980 10.516018 9.473338 12.022362 12.464568 11.821500 3.531507 5.859342 5.734083 6.745338 5.431938 5.411255 6.680502 5.477434 4.114259 8.034812 0.000000 6.709494 5.534463 10.993021 5.307537 3.855750 5.098037 6.156962 6.029697 3.241834 5.643365 2.146665 7.607844 1.096370 2.779185 8.560239 8.649743 9.881434 9.915934 8.462186 11.207832 11.757205 11.245427 3.475858 5.524436 6.055973 7.188907 6.205232 6.154544 7.066753 5.752633 4.116709 7.144410 1.755671 0.000000 5.825029 4.325868 9.866189 4.002972 2.717473 4.083126 5.043085 4.440694 2.721213 4.578884 2.187303 6.729494 1.089955 3.493402 7.439064 7.956016 9.069865 8.879767 8.058563 10.481107 11.029346 10.480836 2.048813 4.781913 5.227956 6.010835 5.056938 4.516528 5.506307 4.096722 3.797063 6.362569 1.768811 1.770122 0.000000 7.889063 7.279412 12.406800 5.592855 4.537413 5.803813 5.650719 6.633021 3.204869 6.948031 2.154763 9.134435 2.790473 1.096596 10.075969 10.004839 11.215033 11.336785 9.685808 12.434979 12.624455 11.834415 4.824437 5.859710 5.254809 6.729056 5.390736 6.498458 7.592195 6.868291 3.408881 8.996565 2.589630 3.128375 3.799645 0.000000 6.923526 6.812940 11.511558 5.053324 4.088539 4.987303 4.935949 6.369311 2.609942 6.218340 2.170041 8.235131 3.482285 1.092401 9.286809 8.904643 10.121182 10.406133 8.443091 11.229587 11.298747 10.472192 4.694866 4.743488 4.258583 5.941826 4.945823 6.458983 7.187381 6.721509 2.297541 8.216047 3.782435 3.783609 4.337513 1.775070 0.000000 7.320762 6.881375 11.923623 5.833992 4.536973 5.573784 6.121223 7.000605 3.205028 6.527503 2.154528 8.459331 2.791217 1.096650 9.591202 9.198554 10.486708 10.779404 8.695970 11.645872 11.922861 11.255177 4.782272 5.521379 5.601160 7.170708 6.166927 7.127678 7.931881 7.087970 3.408647 8.208495 3.130445 2.590755 3.800450 1.756660 1.775181 0.000000 2.518253 3.082944 2.810826 4.581038 5.263897 4.023988 5.456487 4.245901 6.584735 2.956017 7.700055 2.176520 8.010155 9.002595 1.092748 3.108826 3.118352 2.142525 4.440332 4.468484 4.998821 4.687371 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10.581314 5.553897 11.511538 11.337927 5.614273 4.533292 4.031644 4.734941 4.734918 3.518451 2.106578 1.084920 9.264568 6.572893 7.703870 7.213839 8.884484 9.328573 7.738898 8.724446 8.872549 6.536335 12.414069 11.908056 11.161803 12.251495 10.822968 11.734535 5.542472 6.639947 4.393636 4.584309 5.826424 4.142232 4.104301 2.421666 0.000000 3.771988 5.859592 3.879559 6.350454 7.001163 5.469941 6.516759 6.772732 7.799966 5.007123 9.040825 3.750527 9.859693 9.927897 3.882887 2.920507 2.640982 3.269936 3.397263 2.823493 2.119223 1.085703 7.529963 5.028968 6.449560 5.966557 7.571810 7.762292 6.182880 6.997466 7.483305 4.770434 10.778004 10.255059 9.440872 10.844085 9.533042 10.320723 3.823192 4.948495 3.436014 3.250629 4.470453 3.623382 3.539103 3.074305 1.849961 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:.5404,-.1744,-.2363;-.7527,1.1187,-1.5585;4.635,1.9751,-.5144;-2.4963,1.2262,1.0998;-3.1491,.3369,.07;-1.6736,.1153,.4271;-2.7859,1.0252,2.5753;-2.2459,2.676,.7343;-4.1375,-.7119,.406;-.6307,.422,-.5643;-5.236,-1.0368,-.2949;1.6668,.0448,-1.1318;-5.6731,-.3762,-1.5761;-6.1534,-2.1369,.1764;2.3034,1.4268,-.9719;2.745,-.94,-.7454;3.9234,-.3236,-.5111;3.7529,1.1289,-.6418;2.4436,-2.3927,-.6757;5.2319,-.9439,-.1328;5.4044,-1.2075,1.3454;4.4822,-1.0423,2.2922;-3.2759,.8201,-.8918;-1.4443,-.7295,1.0644;-2.8858,-.0267,2.846;-1.9775,1.4532,3.1759;-3.7143,1.5378,2.8475;-3.1122,3.2777,1.0268;-1.3726,3.0625,1.2698;-2.0823,2.8147,-.3341;-3.9389,-1.2705,1.3171;1.3263,-.1425,-2.1524;-6.676,.0504,-1.4562;-5.7473,-1.1201,-2.3781;-5.0069,.4185,-1.9116;-7.1679,-1.7526,.3364;-5.8067,-2.5918,1.1071;-6.2357,-2.9235,-.5833;1.8488,1.9753,-.1432;2.2325,2.0465,-1.8668;3.3334,-2.9888,-.4727;1.7101,-2.5803,.1154;1.9872,-2.7291,-1.6128;6.045,-.2883,-.4638;5.3709,-1.8884,-.6708;6.3904,-1.5755,1.6221;4.7022,-1.2666,3.3306;3.4832,-.6807,2.0684; 0.5453417 0.1120567 0.1085868 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= 1.71D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.44D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 646 646 646 646 646 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.639830977596 -965.639830978 1 9.613206894215e+02 -5.794925911556e+03 2.094148978582e+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 4.0768 304.12 0.0007 0.000 78 83 -0.12983 79 83 0.17045 80 83 0.52889 81 83 0.40509 -965.490012747 2 Singlet-A 4.1071 301.87 0.0166 0.000 82 83 0.70642 3 Singlet-A 4.7165 262.87 0.0048 0.000 79 83 -0.21132 80 83 -0.35879 81 83 0.56977 4 Singlet-A 4.9880 248.56 0.1712 0.000 82 84 0.69707 5 Singlet-A 5.2952 234.14 0.3401 0.000 77 83 -0.12478 79 83 0.63058 80 83 -0.24828 6 Singlet-A 5.4347 228.14 0.0127 0.000 78 83 0.68399 80 83 0.13999 7 Singlet-A 5.6121 220.92 0.0174 0.000 82 85 -0.23212 82 86 0.50400 82 87 0.39721 82 88 -0.11083 82 89 0.11062 8 Singlet-A 5.7572 215.35 0.0425 0.000 77 83 0.57795 77 84 0.28022 79 84 -0.19149 9 Singlet-A 5.7963 213.90 0.0325 0.000 77 83 -0.36755 77 84 0.41795 78 84 -0.17624 79 84 -0.32419 81 84 -0.16053 10 Singlet-A 5.8843 210.70 0.0163 0.000 82 85 0.64246 82 87 0.20400 82 88 -0.15353 PT22092.200S Wed Oct 9 19:21:51 2024 -19.17643 -19.12179 -19.12164 -10.31333 -10.26714 -10.24441 -10.20862 -10.19878 -10.18735 -10.18614 -10.18422 -10.17846 -10.17796 -10.17792 -10.17587 -10.16825 -10.16098 -10.15946 -10.15647 -10.15558 -10.15500 -10.15494 -1.11597 -1.04998 -1.03004 -0.88521 -0.87325 -0.80658 -0.80271 -0.76093 -0.74724 -0.73336 -0.71004 -0.69025 -0.68625 -0.68045 -0.67352 -0.63164 -0.57890 -0.56634 -0.56182 -0.55249 -0.53583 -0.51308 -0.50262 -0.49466 -0.48082 -0.47452 -0.46695 -0.46551 -0.46183 -0.44899 -0.44453 -0.42983 -0.42752 -0.42545 -0.41602 -0.41427 -0.40798 -0.40052 -0.39719 -0.39309 -0.39056 -0.38497 -0.38166 -0.37841 -0.37699 -0.36850 -0.36418 -0.36252 -0.35699 -0.35150 -0.34194 -0.32770 -0.32141 -0.31965 -0.29762 -0.28221 -0.27055 -0.26714 -0.26364 -0.22741 -0.06237 -0.01801 0.00079 0.00410 0.01105 0.01400 0.01928 0.02146 0.02418 0.02926 0.03325 0.03778 0.04288 0.04385 0.04574 0.05080 0.05300 0.05452 0.05781 0.06164 0.06378 0.06633 0.07051 0.07567 0.07666 0.08086 0.08223 0.08516 0.08966 0.09122 0.09241 0.09539 0.10027 0.10217 0.10879 0.11203 0.11324 0.11829 0.12062 0.12568 0.12793 0.13190 0.13287 0.13357 0.13752 0.13793 0.13965 0.14160 0.14615 0.14699 0.15022 0.15511 0.15709 0.16193 0.16391 0.17077 0.17267 0.17708 0.18048 0.18124 0.18643 0.18700 0.18740 0.19526 0.19773 0.19889 0.19984 0.20112 0.20392 0.20700 0.20906 0.21212 0.21571 0.21760 0.21858 0.22109 0.22278 0.22518 0.22870 0.23274 0.23533 0.23857 0.23971 0.24261 0.24485 0.24637 0.25087 0.25263 0.25393 0.25688 0.26085 0.26135 0.26651 0.26968 0.27118 0.27350 0.27806 0.27879 0.28250 0.28461 0.28577 0.28857 0.29431 0.29556 0.30071 0.30491 0.30832 0.30909 0.31201 0.31789 0.31947 0.32213 0.32940 0.33021 0.33593 0.33784 0.34430 0.35291 0.35538 0.35775 0.35956 0.36552 0.36766 0.37201 0.37713 0.38257 0.39046 0.39391 0.39898 0.40384 0.40495 0.41286 0.42475 0.42908 0.43525 0.43743 0.44352 0.45202 0.46197 0.46454 0.46564 0.47333 0.48144 0.48332 0.49437 0.50349 0.50774 0.51262 0.52084 0.52883 0.53075 0.53431 0.54585 0.54834 0.55145 0.55898 0.56596 0.57007 0.57458 0.57945 0.58398 0.59107 0.59618 0.60220 0.60950 0.61260 0.62001 0.62488 0.62967 0.63077 0.63486 0.63812 0.64260 0.64859 0.65401 0.65815 0.66037 0.66720 0.66936 0.67076 0.67440 0.67999 0.68214 0.68840 0.69295 0.69398 0.69715 0.70259 0.70365 0.70753 0.71723 0.71992 0.72232 0.72476 0.73242 0.73460 0.73801 0.73895 0.74478 0.74729 0.75209 0.75226 0.75786 0.76490 0.76719 0.77347 0.77802 0.79407 0.79677 0.80562 0.80735 0.81381 0.82167 0.83133 0.83475 0.84045 0.84778 0.85258 0.86376 0.87888 0.88310 0.89136 0.89560 0.91396 0.92470 0.93800 0.94691 0.94706 0.95442 0.97048 0.98662 0.98959 1.00465 1.01085 1.02152 1.03335 1.04413 1.05439 1.07300 1.09094 1.09476 1.09597 1.10224 1.11329 1.13033 1.14248 1.14693 1.15385 1.15880 1.16686 1.17010 1.18079 1.18504 1.20815 1.21911 1.23810 1.25130 1.26186 1.27457 1.28089 1.30236 1.32248 1.32357 1.33107 1.33907 1.35561 1.36359 1.37676 1.39582 1.40572 1.40789 1.41535 1.42386 1.43464 1.43931 1.45026 1.46103 1.46293 1.46801 1.46859 1.47333 1.47722 1.47793 1.48463 1.49812 1.50396 1.50695 1.51430 1.52051 1.52547 1.53093 1.53184 1.54683 1.55818 1.56741 1.57765 1.58125 1.58691 1.58897 1.59532 1.59844 1.61321 1.62073 1.62252 1.63003 1.63652 1.64418 1.64816 1.65409 1.65694 1.66507 1.67450 1.67793 1.68190 1.69276 1.69634 1.70357 1.70441 1.71782 1.72190 1.72331 1.72987 1.73711 1.74385 1.75091 1.76094 1.76454 1.76649 1.77297 1.78376 1.78763 1.80141 1.81134 1.81829 1.82704 1.83118 1.83466 1.85173 1.85913 1.86069 1.87536 1.88227 1.89196 1.90200 1.90267 1.91231 1.92357 1.92803 1.94288 1.95377 1.96507 1.97393 1.98191 2.00648 2.01079 2.02067 2.02451 2.04361 2.04764 2.05380 2.06362 2.08144 2.08828 2.09606 2.11118 2.11402 2.12109 2.13033 2.14447 2.15111 2.15637 2.17246 2.17917 2.18161 2.19082 2.19682 2.21352 2.22228 2.23562 2.24088 2.25610 2.27824 2.29401 2.30195 2.31282 2.32578 2.34894 2.35100 2.37150 2.38103 2.39464 2.40221 2.42286 2.43465 2.44192 2.45177 2.45888 2.47142 2.47476 2.48675 2.49064 2.50526 2.51155 2.51614 2.52296 2.53271 2.54036 2.54185 2.55098 2.55384 2.55807 2.56340 2.56779 2.57664 2.57992 2.59226 2.59622 2.60892 2.61306 2.62126 2.63421 2.63888 2.64761 2.65788 2.66719 2.67218 2.67381 2.68384 2.69423 2.70962 2.72724 2.73148 2.73620 2.74532 2.75706 2.76106 2.77167 2.77524 2.78139 2.78473 2.79865 2.82389 2.82995 2.84290 2.85447 2.85711 2.87174 2.87972 2.88419 2.88934 2.89592 2.90351 2.92256 2.92730 2.94013 2.94814 2.95239 2.97033 2.98087 2.98201 3.00550 3.01636 3.04810 3.06054 3.07592 3.08105 3.09039 3.11204 3.12366 3.12929 3.14053 3.16716 3.17361 3.17476 3.19471 3.20717 3.22215 3.23059 3.24561 3.26408 3.29846 3.31230 3.33755 3.34978 3.36098 3.36845 3.45151 3.49692 3.52927 3.54852 3.58426 3.62147 3.65796 3.66859 3.67907 3.70066 3.76848 3.76932 3.78637 3.80289 3.81037 3.81755 3.83138 3.83607 3.84215 3.84620 3.85477 3.85821 3.87198 3.89039 3.92850 3.99175 4.05070 4.08163 4.14791 4.19641 4.21247 4.26865 4.28202 4.30475 4.31606 4.40732 4.44994 4.53929 4.57338 4.59752 5.07467 5.09014 5.11556 5.21425 5.29309 5.40195 5.65882 5.73302 5.89227 23.65284 23.69778 23.77901 23.80785 23.83222 23.86595 23.87700 23.89269 23.91391 23.94155 23.95302 23.97703 23.98907 23.99686 23.99964 24.01797 24.20065 24.24857 24.27287 49.93235 50.01675 50.02350 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 0.096897 -0.350672 -0.452402 0.280923 0.535803 -0.126512 -0.598954 -0.591424 -0.192224 -0.407464 0.151625 -0.484970 -0.775733 -0.646012 -0.120613 0.154040 1.103630 -0.194508 -0.588393 -0.877246 0.041841 -0.501937 0.168892 0.191719 0.153953 0.163283 0.160489 0.162750 0.159339 0.155830 0.139162 0.234533 0.164549 0.162831 0.152467 0.160410 0.150871 0.158491 0.242400 0.223842 0.178930 0.197561 0.191385 0.185267 0.196595 0.165641 0.160596 0.162517 -0.00000 -4.0635 -5.9574 1.1553 7.3032 -141.5903 -138.3384 -132.4358 -22.4454 -5.0912 6.1169 -4.1355 -0.8836 5.0190 -22.4454 -5.0912 6.1169 -146.9228 -18.8672 -0.1103 -33.8957 -138.3178 -13.6510 6.0458 -8.2228 1.2497 4.2097 -11461.7032 -1720.3957 -1263.8517 -590.6697 125.0764 -101.3661 33.1539 -14.2287 -3.3836 -2341.7516 -2102.5211 -486.9310 35.5755 -15.8322 4.2986 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES22 APULGAR 2024-10-09T00:00:00.000 0 Electronicspectrum Bioallethrin CONF204 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.639831 RMSD=4.076e-09 PG=C01 [X(C19H26O3)] 0 -0.4339157112 -0.1811890637 0.2472307573 0 0.78349527 1.2420393921 1.506070322 0 -4.5528536521 1.9363341137 0.1304286413 0 2.6541502368 1.1275401691 -1.0640034778 0 3.2623193434 0.3435025035 0.0730206198 0 1.8077611334 0.0728964852 -0.3327553457 0 3.0170529842 0.7964665258 -2.4992925299 0 2.3755852151 2.6015784842 -0.8451564266 0 4.2736750779 -0.7198477853 -0.1177967727 0 0.7153859166 0.4563313559 0.5751331412 0 5.3389448479 -0.9666729184 0.6618630043 0 -1.6042994269 0.1052946883 1.063684459 0 5.7079977337 -0.1870616333 1.8968300163 0 6.2862725846 -2.0941619914 0.3378779707 0 -2.2424025142 1.4594538474 0.7476121771 0 -2.6550976386 -0.923193474 0.7177032189 0 -3.8250732456 -0.3445965202 0.3716151522 0 -3.6717926732 1.1156523315 0.3769576962 0 -2.3399698153 -2.3725369514 0.7957790799 0 -5.1089145451 -1.0121743564 -0.0107794061 0 -5.2069433099 -1.4112196098 -1.4651663301 0 -4.2407695933 -1.322016631 -2.377699306 0 3.3383930492 0.9137069882 0.9914967632 0 1.6160994874 -0.8290335922 -0.9004364371 0 3.1378372356 -0.2743722486 -2.6675127506 0 2.2359284883 1.1585464862 -3.1747097869 0 3.9538674553 1.2930805671 -2.7723966935 0 3.2506968839 3.1843412754 -1.149561274 0 1.5267265873 2.9273748543 -1.4551158568 0 2.158885143 2.8350214164 0.1970132117 0 4.1239760122 -1.3613788232 -0.9823960451 0 -1.3127730273 0.0157293224 2.112391829 0 6.712338972 0.2385969701 1.7866438269 0 5.7483097412 -0.8539512844 2.7661166326 0 5.0203479217 0.6270301228 2.1257274018 0 7.3045727699 -1.7141867453 0.1922541303 0 5.9889238657 -2.6359993043 -0.5628633743 0 6.337082166 -2.8073611576 1.1693864861 0 -1.7519007997 1.935526306 -0.1049496941 0 -2.2200018789 2.1588143161 1.5844814222 0 -3.2143287606 -2.9950630047 0.6056116177 0 -1.5672864733 -2.6228063121 0.0613422933 0 -1.9274861966 -2.616855007 1.7805891607 0 -5.9420366025 -0.3387198608 0.2194785353 0 -5.2671909929 -1.9053019989 0.604156476 0 -6.1754883039 -1.8144459005 -1.7540780929 0 -4.4080423649 -1.6425409266 -3.4006042222 0 -3.2566195888 -0.9298649123 -2.1401780634 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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:-.4339,-.1812,.2472;.7835,1.242,1.5061;-4.5529,1.9363,.1304;2.6542,1.1275,-1.064;3.2623,.3435,.073;1.8078,.0729,-.3328;3.0171,.7965,-2.4993;2.3756,2.6016,-.8452;4.2737,-.7198,-.1178;.7154,.4563,.5751;5.3389,-.9667,.6619;-1.6043,.1053,1.0637;5.708,-.1871,1.8968;6.2863,-2.0942,.3379;-2.2424,1.4595,.7476;-2.6551,-.9232,.7177;-3.8251,-.3446,.3716;-3.6718,1.1157,.377;-2.34,-2.3725,.7958;-5.1089,-1.0122,-.0108;-5.2069,-1.4112,-1.4652;-4.2408,-1.322,-2.3777;3.3384,.9137,.9915;1.6161,-.829,-.9004;3.1378,-.2744,-2.6675;2.2359,1.1585,-3.1747;3.9539,1.2931,-2.7724;3.2507,3.1843,-1.1496;1.5267,2.9274,-1.4551;2.1589,2.835,.197;4.124,-1.3614,-.9824;-1.3128,.0157,2.1124;6.7123,.2386,1.7866;5.7483,-.854,2.7661;5.0203,.627,2.1257;7.3046,-1.7142,.1923;5.9889,-2.636,-.5629;6.3371,-2.8074,1.1694;-1.7519,1.9355,-.105;-2.22,2.1588,1.5845;-3.2143,-2.9951,.6056;-1.5673,-2.6228,.0613;-1.9275,-2.6169,1.7806;-5.942,-.3387,.2195;-5.2672,-1.9053,.6042;-6.1755,-1.8144,-1.7541;-4.408,-1.6425,-3.4006;-3.2566,-.9299,-2.1402; 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 CONF204 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 1773.8479913209 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 -0.0480781904 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256623 0.000000 4.632839 5.554373 0.000000 3.601147 3.180839 7.349947 0.000000 3.737353 3.000928 7.976048 1.509109 0.000000 2.329390 2.407757 6.644122 1.537326 1.534152 0.000000 4.517564 4.607629 8.094332 1.517024 2.623381 2.584536 0.000000 4.102487 3.148232 7.028341 1.516008 2.593888 2.641820 2.531023 0.000000 4.752348 4.320567 9.220875 2.632681 1.479853 2.599112 3.090280 3.894056 0.000000 1.354565 1.220090 5.490220 2.626042 2.598407 1.471247 3.855575 3.061955 3.811164 0.000000 5.840790 5.132564 10.322672 3.817390 2.525009 3.813034 4.300319 4.876989 1.342979 4.838363 0.000000 1.455496 2.681316 3.594112 4.868925 4.972136 3.686903 5.876174 5.070955 6.052053 2.396424 7.036989 0.000000 6.359584 5.142543 10.626103 4.452044 3.096631 4.500053 5.247324 5.138091 2.529795 5.204518 1.506366 7.365412 0.000000 6.987747 6.540296 11.566097 5.053410 3.893154 5.020255 5.205100 6.224390 2.479300 6.131565 1.507855 8.223474 2.530171 0.000000 2.492532 3.127073 2.438548 5.231477 5.657065 4.415151 6.216415 5.016689 6.925139 3.128021 7.960545 1.529975 8.200035 9.248479 0.000000 2.388632 4.139285 3.481848 5.963900 6.085718 4.691777 6.743855 6.338321 6.981927 3.644664 7.994356 1.510519 8.477830 9.025715 2.418309 0.000000 3.397370 5.004329 2.406342 6.797685 7.126975 5.692035 7.507252 6.971990 8.122196 4.615049 9.189693 2.369219 9.655596 10.261649 2.429160 1.350331 0.000000 3.490340 4.597876 1.229050 6.487994 6.983588 5.622859 7.288028 6.346047 8.169719 4.440869 9.252602 2.401446 9.591014 10.462672 1.516160 2.303621 1.468281 0.000000 2.955665 4.829670 4.889368 6.375780 6.267766 4.945443 7.042569 7.047762 6.877958 4.169698 7.807696 2.598583 8.411801 8.642871 3.833535 1.485260 2.549115 3.757210 0.000000 4.755283 6.488668 3.003805 8.121135 8.480710 7.008670 8.688799 8.353031 9.387752 6.035087 10.469589 3.832171 11.014780 11.451749 3.860181 2.561215 1.496708 2.596788 3.188758 0.000000 5.217957 7.193983 3.765617 8.270612 8.784844 7.258859 8.577728 8.601262 9.600809 6.536402 10.767434 4.655528 11.486406 11.653814 4.682484 3.393377 2.533972 3.483560 3.775651 1.511320 0.000000 4.762760 6.848451 4.123706 7.434114 8.066990 6.535465 7.561663 7.843433 8.829809 6.036988 10.056646 4.564134 10.887502 10.899045 4.636553 3.500705 2.947352 3.722110 3.845465 2.540076 1.331978 0.000000 3.997880 2.626802 8.003685 2.176923 1.083752 2.191675 3.507508 2.673800 2.184899 2.694943 2.765266 5.008887 2.765203 4.261982 5.612718 6.274639 7.299509 7.039968 6.563651 8.721845 9.190389 8.590323 0.000000 2.437089 3.282354 6.838562 2.220920 2.243323 1.082808 2.676053 3.514111 2.772572 2.154241 4.039716 3.886092 4.998046 4.994446 4.779255 4.568410 5.608846 5.777140 4.572749 6.786077 6.871082 6.060384 3.095618 0.000000 4.611055 5.026055 8.477171 2.184160 2.812079 2.709389 1.090680 3.488997 2.826593 4.113022 4.050790 6.045977 5.238948 4.717696 6.604257 6.740827 7.597589 7.587623 6.811979 8.695487 8.507257 7.458243 3.852286 2.397059 0.000000 4.542316 4.901656 7.590550 2.151965 3.502218 3.072242 1.094279 2.743841 4.126196 4.106882 5.372575 5.815555 6.291776 6.270859 5.960755 6.588373 7.181337 6.893283 7.012288 8.286688 8.057455 6.981120 4.316556 3.083339 1.767468 0.000000 5.526686 5.325331 9.011353 2.152969 3.078366 3.470803 1.094912 2.813787 3.346798 4.732216 4.338095 6.857082 5.202833 5.156291 7.128247 7.795581 8.548609 8.252309 8.110550 9.750628 9.640671 8.610842 3.832705 3.670526 1.770258 1.769539 0.000000 5.182103 4.112420 8.005704 2.143273 3.092767 3.525666 2.752873 1.094575 4.165779 4.104194 4.987279 6.160355 5.165771 6.268157 6.062066 7.432155 8.051950 7.384483 8.119039 9.422880 9.630704 8.828231 3.122115 4.340639 3.778838 3.038886 2.589384 0.000000 4.050342 3.487316 6.360614 2.159504 3.467547 3.080052 2.802168 1.094877 4.757771 3.299430 5.846214 4.910378 6.198248 7.147303 4.605772 6.085694 6.533338 5.802020 6.935916 7.850980 8.010357 7.223053 3.650056 3.798192 3.783751 2.566851 3.208919 1.769596 0.000000 3.977771 2.478491 6.771965 2.179666 2.727748 2.834304 3.487438 1.089758 4.148317 2.807994 4.978127 4.729068 4.961710 6.430554 4.643994 6.129415 6.778511 6.081563 6.907741 8.225874 8.663073 8.053924 2.390375 3.863200 4.339607 3.766301 3.796964 1.768429 1.771351 0.000000 4.866129 4.912134 9.348832 2.891672 2.182425 2.800720 2.860516 4.333675 1.086970 4.165148 2.082194 6.257053 3.489712 2.637351 7.175012 7.002727 8.127397 8.292016 6.779893 9.290439 9.343533 8.480412 3.112782 2.565064 2.234652 3.836794 3.206118 4.631861 5.036127 4.781460 0.000000 2.071230 2.503159 4.256175 5.202124 5.019755 3.964814 6.373741 5.388663 6.059968 2.582774 6.878554 1.092152 7.027006 8.083689 2.193439 2.151411 3.077627 3.128344 2.914175 4.469355 5.477195 5.524821 4.867866 4.285913 6.537551 6.469371 7.295909 6.442492 5.409949 4.865130 6.405652 0.000000 7.322224 6.019701 11.512164 5.038383 3.853589 5.345483 5.686441 5.596203 3.239227 6.121978 2.145698 8.349067 1.096370 2.778888 9.097113 9.499540 10.647980 10.516018 9.473338 12.022362 12.464568 11.821500 3.531507 5.859342 5.734083 6.745338 5.431938 5.411255 6.680502 5.477434 4.114259 8.034812 0.000000 6.709494 5.534463 10.993021 5.307537 3.855750 5.098037 6.156962 6.029697 3.241834 5.643365 2.146665 7.607844 1.096370 2.779185 8.560239 8.649743 9.881434 9.915934 8.462186 11.207832 11.757205 11.245427 3.475858 5.524436 6.055973 7.188907 6.205232 6.154544 7.066753 5.752633 4.116709 7.144410 1.755671 0.000000 5.825029 4.325868 9.866189 4.002972 2.717473 4.083126 5.043085 4.440694 2.721213 4.578884 2.187303 6.729494 1.089955 3.493402 7.439064 7.956016 9.069865 8.879767 8.058563 10.481107 11.029346 10.480836 2.048813 4.781913 5.227956 6.010835 5.056938 4.516528 5.506307 4.096722 3.797063 6.362569 1.768811 1.770122 0.000000 7.889063 7.279412 12.406800 5.592855 4.537413 5.803813 5.650719 6.633021 3.204869 6.948031 2.154763 9.134435 2.790473 1.096596 10.075969 10.004839 11.215033 11.336785 9.685808 12.434979 12.624455 11.834415 4.824437 5.859710 5.254809 6.729056 5.390736 6.498458 7.592195 6.868291 3.408881 8.996565 2.589630 3.128375 3.799645 0.000000 6.923526 6.812940 11.511558 5.053324 4.088539 4.987303 4.935949 6.369311 2.609942 6.218340 2.170041 8.235131 3.482285 1.092401 9.286809 8.904643 10.121182 10.406133 8.443091 11.229587 11.298747 10.472192 4.694866 4.743488 4.258583 5.941826 4.945823 6.458983 7.187381 6.721509 2.297541 8.216047 3.782435 3.783609 4.337513 1.775070 0.000000 7.320762 6.881375 11.923623 5.833992 4.536973 5.573784 6.121223 7.000605 3.205028 6.527503 2.154528 8.459331 2.791217 1.096650 9.591202 9.198554 10.486708 10.779404 8.695970 11.645872 11.922861 11.255177 4.782272 5.521379 5.601160 7.170708 6.166927 7.127678 7.931881 7.087970 3.408647 8.208495 3.130445 2.590755 3.800450 1.756660 1.775181 0.000000 2.518253 3.082944 2.810826 4.581038 5.263897 4.023988 5.456487 4.245901 6.584735 2.956017 7.700055 2.176520 8.010155 9.002595 1.092748 3.108826 3.118352 2.142525 4.440332 4.468484 4.998821 4.687371 5.306355 4.429336 5.946421 5.092142 6.331177 5.260868 3.681862 4.024242 6.794514 2.965646 8.837480 8.501610 7.249237 9.768749 9.001605 9.463116 0.000000 3.233258 3.141277 2.757891 5.642283 5.969566 4.924401 6.779376 5.217145 7.304265 3.540301 8.231499 2.206187 8.273686 9.591587 1.090851 3.231004 3.211598 2.157312 4.601042 4.576663 5.564828 5.647881 5.726926 5.460561 7.259910 6.595889 7.605823 6.201229 4.885469 4.642949 7.695887 2.386329 9.138644 8.600407 7.420376 10.375739 9.746168 9.902469 1.767245 0.000000 3.972030 5.894613 5.131873 7.363594 7.305932 5.959387 7.927562 8.042031 7.859397 5.230269 8.790678 3.523385 9.442459 9.546975 4.561527 2.148941 2.729970 4.142407 1.090049 2.810915 3.281340 3.571108 7.639735 5.503899 7.646275 7.826149 9.010114 9.113848 7.861264 7.939034 7.683841 3.866674 10.506671 9.464726 9.123607 10.604659 9.284079 9.569876 5.191753 5.339412 0.000000 2.698255 4.748731 5.450151 5.757780 5.667823 4.337404 6.266135 6.607736 6.145744 3.867255 7.127372 2.906647 7.888703 7.876187 4.194234 2.121986 3.222439 4.301701 1.095021 3.891332 4.128592 3.845581 6.118644 3.778437 5.924524 6.263793 7.338078 7.642134 6.532769 6.609890 5.922082 3.351634 8.928409 7.997662 7.630206 8.919227 7.581960 7.983788 4.565099 5.060621 1.774134 0.000000 3.242593 4.723965 5.508822 6.565333 6.213983 5.064885 7.376762 7.255550 6.756989 4.228755 7.534963 2.833461 8.013615 8.355864 4.216931 2.127824 3.278598 4.352516 1.095301 3.988168 4.768996 4.931455 6.388820 4.789698 7.136549 7.492841 8.402833 8.309828 7.289709 6.994934 6.769823 2.723686 9.099463 7.937061 7.675566 9.411086 8.256009 8.289328 4.930544 4.788637 1.783137 1.756584 0.000000 5.510443 7.027581 2.667139 8.814288 9.230766 7.780344 9.431100 8.886036 10.228381 6.714155 11.307103 4.441373 11.771143 12.354236 4.147246 3.375471 2.122431 2.700742 4.176532 1.095743 2.128062 3.256764 9.396327 7.656372 9.528010 8.980058 10.466280 9.939446 8.321903 8.700464 10.188962 5.013864 12.764111 11.975601 11.168721 13.317857 12.175277 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10.581314 5.553897 11.511538 11.337927 5.614273 4.533292 4.031644 4.734941 4.734918 3.518451 2.106578 1.084920 9.264568 6.572893 7.703870 7.213839 8.884484 9.328573 7.738898 8.724446 8.872549 6.536335 12.414069 11.908056 11.161803 12.251495 10.822968 11.734535 5.542472 6.639947 4.393636 4.584309 5.826424 4.142232 4.104301 2.421666 0.000000 3.771988 5.859592 3.879559 6.350454 7.001163 5.469941 6.516759 6.772732 7.799966 5.007123 9.040825 3.750527 9.859693 9.927897 3.882887 2.920507 2.640982 3.269936 3.397263 2.823493 2.119223 1.085703 7.529963 5.028968 6.449560 5.966557 7.571810 7.762292 6.182880 6.997466 7.483305 4.770434 10.778004 10.255059 9.440872 10.844085 9.533042 10.320723 3.823192 4.948495 3.436014 3.250629 4.470453 3.623382 3.539103 3.074305 1.849961 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:.5404,-.1744,-.2363;-.7527,1.1187,-1.5585;4.635,1.9751,-.5144;-2.4963,1.2262,1.0998;-3.1491,.3369,.07;-1.6736,.1153,.4271;-2.7859,1.0252,2.5753;-2.2459,2.676,.7343;-4.1375,-.7119,.406;-.6307,.422,-.5643;-5.236,-1.0368,-.2949;1.6668,.0448,-1.1318;-5.6731,-.3762,-1.5761;-6.1534,-2.1369,.1764;2.3034,1.4268,-.9719;2.745,-.94,-.7454;3.9234,-.3236,-.5111;3.7529,1.1289,-.6418;2.4436,-2.3927,-.6757;5.2319,-.9439,-.1328;5.4044,-1.2075,1.3454;4.4822,-1.0423,2.2922;-3.2759,.8201,-.8918;-1.4443,-.7295,1.0644;-2.8858,-.0267,2.846;-1.9775,1.4532,3.1759;-3.7143,1.5378,2.8475;-3.1122,3.2777,1.0268;-1.3726,3.0625,1.2698;-2.0823,2.8147,-.3341;-3.9389,-1.2705,1.3171;1.3263,-.1425,-2.1524;-6.676,.0504,-1.4562;-5.7473,-1.1201,-2.3781;-5.0069,.4185,-1.9116;-7.1679,-1.7526,.3364;-5.8067,-2.5918,1.1071;-6.2357,-2.9235,-.5833;1.8488,1.9753,-.1432;2.2325,2.0465,-1.8668;3.3334,-2.9888,-.4727;1.7101,-2.5803,.1154;1.9872,-2.7291,-1.6128;6.045,-.2883,-.4638;5.3709,-1.8884,-.6708;6.3904,-1.5755,1.6221;4.7022,-1.2666,3.3306;3.4832,-.6807,2.0684; 0.5453417 0.1120567 0.1085868 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= 1.23D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 9.90D-07 NBFU= 1090 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1172 1172 1172 1172 1172 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.646646925289 -965.702374267933 -0.055727342643 -965.702428338682 -0.000054070750 -965.702582528912 -0.000154190229 -965.702600908079 -0.000018379168 -965.702604255906 -0.000003347826 -965.702604361903 -0.000000105998 -965.702604391813 -0.000000029910 -965.702604392183 -0.000000000371 -965.702604392471 -0.000000000287 -965.702604392418 0.000000000053 -965.702604392 11 9.610728813656e+02 -5.794983125417e+03 2.094391227084e+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. 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4.59296 4.59900 4.60308 4.62445 4.63204 4.65141 4.65275 4.66114 4.66935 4.67328 4.68325 4.70365 4.70824 4.73039 4.73586 4.75703 4.76474 4.76544 4.77257 4.78740 4.79266 4.79778 4.81219 4.81878 4.83895 4.85094 4.86976 4.89155 4.90436 4.91668 4.95089 4.97848 4.98256 5.00302 5.02628 5.09336 5.10375 5.10752 5.11337 5.12804 5.18595 5.22793 5.23791 5.29103 5.31785 5.33256 5.36757 5.38644 5.40850 5.41982 5.44887 5.47700 5.48673 5.50077 5.53863 5.54429 5.55574 5.56538 5.57348 5.58696 5.60304 5.62063 5.64886 5.68091 5.69030 5.69749 5.71720 5.73145 5.74044 5.75060 5.75739 5.76232 5.76892 5.78191 5.79430 5.80260 5.81947 5.82012 5.82684 5.83161 5.84718 5.86113 5.86416 5.88302 5.89661 5.91250 5.92280 6.00132 6.03597 6.12434 6.12978 6.16195 6.18418 6.29239 6.33909 6.44817 6.59579 6.63170 6.70684 6.94264 7.09157 7.10516 7.13374 7.14148 7.17407 7.18540 7.19413 7.20105 7.22934 7.23283 7.23589 7.26139 7.27719 7.28919 7.29267 7.30158 7.30663 7.31114 7.33755 7.35138 7.36827 7.37097 7.37722 7.40027 7.41303 7.42656 7.44091 7.44932 7.46155 7.47618 7.48678 7.49290 7.50143 7.50609 7.57098 7.58044 7.59125 7.60676 7.61847 7.64696 7.65539 7.67104 7.68161 7.69824 7.71691 7.72297 7.73943 7.76203 7.77666 7.78727 7.79281 7.81472 7.83206 7.83822 7.86046 7.88012 7.92576 7.93475 7.94584 7.96762 7.99622 8.02346 8.03082 8.05129 8.05595 8.06426 8.09366 8.10443 8.10971 8.11438 8.13154 8.14053 8.14333 8.15725 8.16793 8.18873 8.21429 8.24126 8.28186 8.31352 8.33951 8.40696 8.41410 8.44227 8.45482 8.48782 8.61007 8.61693 8.62713 8.65320 8.70474 8.74397 8.76230 8.87373 9.04099 9.32423 14.40135 14.43236 14.44939 14.45559 14.47188 14.49300 14.59349 14.66347 14.69015 14.79792 14.80381 14.98003 15.03940 15.08359 15.24141 24.15800 24.24030 24.25924 24.34024 24.44958 24.45430 24.45743 24.52404 24.53284 24.57130 24.59735 24.66671 24.68005 24.76600 25.10719 25.15093 25.66991 25.72617 25.76850 50.26303 50.41129 50.49126 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 -0.504990 -0.805228 -0.899162 0.367262 0.237274 -0.245452 -0.512283 -0.558722 -0.649189 0.436835 0.448709 0.244969 -0.563633 -0.584246 -0.002396 0.190418 0.656287 0.032653 -0.528491 -0.315248 -0.278611 -0.464338 0.147301 0.136670 0.161961 0.152425 0.154248 0.149584 0.156801 0.167726 0.153410 0.161412 0.167042 0.165262 0.164942 0.169311 0.141574 0.167316 0.220781 0.174773 0.155443 0.190857 0.179240 0.161837 0.173943 0.150489 0.170278 0.202958 -0.00000 -3.9910 -5.9838 1.1838 7.2894 -141.4024 -138.1941 -132.3394 -22.4569 -5.0867 6.1841 -4.0904 -0.8821 4.9725 -22.4569 -5.0867 6.1841 -143.9361 -18.9007 -0.8334 -33.0928 -136.4580 -14.2234 6.3778 -8.0409 1.0092 4.2704 -11451.9271 -1720.3601 -1264.8206 -589.0995 118.2392 -100.3963 33.2036 -15.5403 -3.0735 -2339.2708 -2102.7957 -486.6812 38.2097 -15.4706 4.6736 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES22 APULGAR 2024-10-09T00:00:00.000 0 Single Point Bioallethrin CONF204 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7026044 RMSD=4.251e-09 Dipole=1.6083152,-2.3681849,-0.1724211 Quadrupole=-2.9033068,-1.0703183,3.9736252,16.4417599,-5.5930459,-3.4027999 PG=C01 [X(C19H26O3)] 0 -0.4339157112 -0.1811890637 0.2472307573 0 0.78349527 1.2420393921 1.506070322 0 -4.5528536521 1.9363341137 0.1304286413 0 2.6541502368 1.1275401691 -1.0640034778 0 3.2623193434 0.3435025035 0.0730206198 0 1.8077611334 0.0728964852 -0.3327553457 0 3.0170529842 0.7964665258 -2.4992925299 0 2.3755852151 2.6015784842 -0.8451564266 0 4.2736750779 -0.7198477853 -0.1177967727 0 0.7153859166 0.4563313559 0.5751331412 0 5.3389448479 -0.9666729184 0.6618630043 0 -1.6042994269 0.1052946883 1.063684459 0 5.7079977337 -0.1870616333 1.8968300163 0 6.2862725846 -2.0941619914 0.3378779707 0 -2.2424025142 1.4594538474 0.7476121771 0 -2.6550976386 -0.923193474 0.7177032189 0 -3.8250732456 -0.3445965202 0.3716151522 0 -3.6717926732 1.1156523315 0.3769576962 0 -2.3399698153 -2.3725369514 0.7957790799 0 -5.1089145451 -1.0121743564 -0.0107794061 0 -5.2069433099 -1.4112196098 -1.4651663301 0 -4.2407695933 -1.322016631 -2.377699306 0 3.3383930492 0.9137069882 0.9914967632 0 1.6160994874 -0.8290335922 -0.9004364371 0 3.1378372356 -0.2743722486 -2.6675127506 0 2.2359284883 1.1585464862 -3.1747097869 0 3.9538674553 1.2930805671 -2.7723966935 0 3.2506968839 3.1843412754 -1.149561274 0 1.5267265873 2.9273748543 -1.4551158568 0 2.158885143 2.8350214164 0.1970132117 0 4.1239760122 -1.3613788232 -0.9823960451 0 -1.3127730273 0.0157293224 2.112391829 0 6.712338972 0.2385969701 1.7866438269 0 5.7483097412 -0.8539512844 2.7661166326 0 5.0203479217 0.6270301228 2.1257274018 0 7.3045727699 -1.7141867453 0.1922541303 0 5.9889238657 -2.6359993043 -0.5628633743 0 6.337082166 -2.8073611576 1.1693864861 0 -1.7519007997 1.935526306 -0.1049496941 0 -2.2200018789 2.1588143161 1.5844814222 0 -3.2143287606 -2.9950630047 0.6056116177 0 -1.5672864733 -2.6228063121 0.0613422933 0 -1.9274861966 -2.616855007 1.7805891607 0 -5.9420366025 -0.3387198608 0.2194785353 0 -5.2671909929 -1.9053019989 0.604156476 0 -6.1754883039 -1.8144459005 -1.7540780929 0 -4.4080423649 -1.6425409266 -3.4006042222 0 -3.2566195888 -0.9298649123 -2.1401780634