Gaussian 16 GINC-HAMILTON25 APULGAR Optimization Bioallethrin CONF205 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:-.5217,-.0936,.3029;.6342,1.3418,1.5648;-4.6272,1.8627,-.2292;2.7044,1.1733,-.7701;3.1456,.222,.2983;1.7213,.1546,-.2111;3.149,.9317,-2.1917;2.5892,2.6384,-.4293;4.0582,-.911,.0132;.5972,.5472,.6525;5.3372,-.9901,.3906;-1.7154,.2094,1.0319;6.0524,.076,1.162;6.1749,-2.1817,.0388;-2.3735,1.5127,.596;-2.7217,-.8637,.7175;-3.8826,-.3511,.2802;-3.7594,1.1043,.1579;-2.3839,-2.2917,.9189;-5.1243,-1.0878,-.0871;-5.1367,-1.6333,-1.4853;-4.1458,-1.575,-2.3662;3.2496,.6781,1.2782;1.5007,-.6702,-.8794;2.4927,1.4532,-2.8905;4.1615,1.3105,-2.3437;3.1459,-.1238,-2.4604;1.7792,3.1136,-.9855;2.4286,2.8233,.6296;3.516,3.143,-.7079;3.6447,-1.7319,-.5656;-1.4998,.1995,2.1037;6.4708,-.3282,2.0868;5.423,.9255,1.4205;6.8987,.4563,.5843;7.0364,-1.8872,-.5658;5.6127,-2.9308,-.5177;6.5776,-2.6583,.936;-1.8467,1.981,-.2377;-2.4309,2.2491,1.3976;-1.8913,-2.4434,1.8806;-3.2614,-2.9331,.8711;-1.6849,-2.6292,.1507;-5.9921,-.4342,.0393;-5.2886,-1.917,.6073;-6.0626,-2.124,-1.7681;-4.2564,-2.0071,-3.352;-3.1963,-1.1006,-2.1492; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500953/Gau-3395649.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500953/" 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 CONF205 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 1.336 1.4311 1.2104 1.2158 1.497 1.5221 1.5089 1.5086 1.5142 1.4825 1.0858 1.4709 1.0842 1.0914 1.0917 1.0892 1.0914 1.0869 1.0914 1.3359 1.0862 1.4977 1.4985 1.5237 1.5044 1.0934 1.0926 1.0884 1.093 1.0929 1.0895 1.0928 1.5098 1.0918 1.09 1.3422 1.4812 1.4657 1.4898 1.0911 1.0881 1.0921 1.5009 1.0938 1.094 1.3272 1.0854 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 48 117.6249 118.9325 118.5841 115.4091 121.1781 113.0053 121.9966 113.9099 118.7069 114.3541 115.8242 122.0438 114.4682 120.6258 115.6329 114.1736 110.4631 110.4177 112.753 107.6232 107.6629 107.7294 111.3701 113.3663 109.0543 108.2286 107.3832 107.1885 125.4715 116.464 118.0565 122.5274 110.9992 126.4731 124.0947 121.0639 114.8359 113.3103 107.4839 109.4495 105.154 111.9221 109.2866 110.8254 113.6897 110.1925 108.0037 106.2363 107.5651 110.8695 112.2222 111.1076 108.0269 106.336 108.0348 104.3664 112.1406 112.9712 109.7173 110.3572 107.2867 111.9741 120.4462 127.5737 109.4967 127.7546 122.7182 125.3681 125.876 108.7558 110.9106 112.2365 110.3826 108.7153 106.7463 107.6407 114.601 109.7139 110.0941 108.5522 108.3393 105.0956 126.5998 114.4662 118.9326 120.7241 122.7252 116.5506 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 1.353 -178.438 78.8658 -165.4024 -46.8162 3.0188 150.0385 -141.0491 5.9706 -140.8056 3.8422 1.6756 146.3235 159.642 -81.4297 39.1327 91.1213 -149.9504 -29.388 -54.4017 64.5267 -174.911 -146.8643 -24.5225 94.8048 -76.2485 46.0933 165.4206 67.0505 -170.6078 -51.2804 135.9676 -8.3134 -6.5049 -150.7859 108.0397 -70.9017 179.6637 0.7223 -38.3977 142.6609 136.6838 -43.0971 -152.8223 27.3969 -8.0584 172.1608 -0.4437 -179.5408 178.4824 -0.6147 123.6012 1.7306 -119.1004 -57.251 -179.1216 60.0475 119.8702 -1.0286 -122.1059 -59.306 179.7952 58.7179 121.3113 2.6122 -118.7812 4.2063 -114.4928 124.1138 -114.3393 126.9615 5.5681 -126.3193 54.5111 -5.313 175.5174 114.9897 -64.18 177.7676 -2.1012 -61.8962 118.235 56.1167 -123.7521 4.0739 -177.9107 -176.8293 1.1861 45.1635 166.9862 -72.9366 -133.865 -12.0422 108.035 178.9919 -1.1401 0.8568 -179.2751 -83.3682 154.235 39.0425 94.4082 -27.9886 -143.1812 3.514 -176.9333 126.5383 -53.909 -119.8427 59.71 179.6467 -0.462 0.1119 -179.9968 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1781.9217735679 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= 1.47D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.38D-07 NBFU= 639 Berny optimization. local minimum Step number 29 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00093 0.00102 0.00215 0.00232 0.00507 0.00598 0.00672 0.00786 0.00860 0.00980 0.01118 0.01230 0.01359 0.01413 0.01685 0.01784 0.01854 0.02032 0.02093 0.02378 0.02531 0.02769 0.02814 0.03070 0.03145 0.03244 0.04288 0.04418 0.04623 0.04665 0.04803 0.05353 0.05533 0.05578 0.05601 0.05909 0.05936 0.06065 0.06497 0.06919 0.07090 0.07223 0.07356 0.07497 0.07596 0.07631 0.08363 0.09691 0.09836 0.10422 0.10533 0.12380 0.13546 0.13986 0.14899 0.15936 0.15970 0.15978 0.15985 0.15998 0.16000 0.16000 0.16002 0.16004 0.16006 0.16011 0.16039 0.16052 0.16078 0.16120 0.16220 0.16342 0.16667 0.17029 0.18004 0.18824 0.21740 0.21927 0.22796 0.23237 0.23495 0.24382 0.24640 0.24945 0.25009 0.25117 0.25220 0.25570 0.27032 0.28483 0.28888 0.30231 0.30759 0.31262 0.31416 0.31633 0.32414 0.32626 0.32878 0.33426 0.33867 0.34361 0.34366 0.34400 0.34474 0.34479 0.34497 0.34509 0.34564 0.34585 0.34597 0.34624 0.34643 0.34657 0.34681 0.34722 0.34812 0.34863 0.35021 0.35058 0.35181 0.35234 0.35303 0.35369 0.35414 0.35459 0.35499 0.35642 0.35776 0.36825 0.38989 0.40679 0.54922 0.58383 0.60535 0.61652 0.93039 0.98516 -3.78470943e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 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2.20003 1.90162 1.92284 1.95834 1.91505 1.90874 1.86119 1.89493 2.00350 1.90112 1.92200 1.89144 1.89172 1.84748 2.20753 1.99441 2.08121 2.11100 2.13155 2.04063 -0.00494 -3.14038 1.33513 -2.92687 -0.84907 0.05567 2.65391 -2.48578 0.11246 -2.45074 0.06944 0.00903 2.52921 2.75714 -1.45568 0.65324 1.54772 -2.66510 -0.55617 -0.95715 1.11322 -3.06104 -2.63269 -0.51553 1.58093 -1.40700 0.71016 2.80661 1.06838 -3.09765 -1.00119 2.34978 -0.17866 -0.10989 -2.63833 2.46838 -0.67571 -2.55232 0.58678 -0.11566 3.02344 2.23063 -0.90449 -2.83790 0.31016 -0.29324 2.85482 -0.00306 3.14057 3.14107 0.00152 2.12408 0.00157 -2.11729 -1.01943 3.14124 1.02238 2.11375 -0.00056 -2.11473 -1.02601 -3.14032 1.02870 2.14046 0.08894 -2.04158 0.09972 -1.95181 2.20086 -2.00194 2.22972 0.09920 -2.20782 0.94448 -0.09815 3.05415 2.02632 -1.10456 3.06038 -0.07463 -1.15050 1.99767 0.92462 -2.21039 0.05183 -3.11955 -3.10149 0.01032 0.92155 3.05265 -1.12247 -2.20742 -0.07632 2.03174 -3.11819 0.01674 0.05111 -3.09715 -1.47310 2.68611 0.66729 1.63529 -0.48868 -2.50749 0.09978 -3.05141 2.22902 -0.92218 -2.05684 1.07515 3.13433 -0.00707 0.00277 -3.13863 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001077 0.000234 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.069621e-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 1.4713 1.0828 1.0943 1.0949 1.0907 1.0949 1.0898 1.0946 1.343 1.087 1.5064 1.5079 1.53 1.5105 1.0922 1.0964 1.09 1.0964 1.0966 1.0924 1.0967 1.5162 1.0927 1.0909 1.3503 1.4853 1.4683 1.4967 1.0953 1.0901 1.095 1.5113 1.0957 1.0959 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 48 116.992 120.2019 118.0644 115.5963 119.8161 113.1229 123.4769 113.1695 119.1512 112.552 116.0635 121.574 114.8041 119.6525 116.9612 114.1517 109.9373 109.9791 112.7471 107.862 107.9827 108.1865 110.5696 112.5128 109.3069 108.3523 107.8487 108.1122 126.8198 115.6277 117.5523 122.3547 110.973 126.6712 125.1137 120.7322 114.154 113.1893 107.2733 107.9294 105.3772 112.4724 110.4707 110.1337 113.8408 110.0579 108.1193 106.3891 108.0021 110.6602 112.1512 110.6396 108.369 106.44 108.375 104.0641 111.0732 113.6028 109.3445 110.6269 108.0601 111.6968 120.3185 127.9814 109.5578 128.1374 122.2825 124.9918 126.0525 108.9546 110.1712 112.2043 109.724 109.3629 106.6389 108.5709 114.7933 108.9257 110.1223 108.3712 108.3877 105.8523 126.483 114.2712 119.2436 120.9515 122.1289 116.9196 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.2881 -179.9379 76.4856 -167.7094 -48.6607 3.1895 152.0581 -142.4248 6.4438 -140.4177 3.9806 0.5147 144.9129 157.9735 -83.4033 37.4298 88.6787 -152.698 -31.865 -54.8389 63.7844 -175.3825 -150.8358 -29.5316 90.5863 -80.6077 40.6966 160.8145 61.2194 -177.4763 -57.3584 134.6279 -10.2375 -6.3017 -151.1671 141.4181 -38.7237 -146.2476 33.6106 -6.6365 173.2217 127.8144 -51.8168 -162.5905 17.7784 -16.7957 163.5732 -0.1762 179.9429 179.9681 0.0871 121.7146 0.1038 -121.2986 -58.3975 179.9916 58.5892 121.1071 -0.0336 -121.1674 -58.7862 -179.9269 58.9394 122.6333 5.0855 -116.9831 5.7078 -111.8401 126.0913 -114.7087 127.7434 5.6748 -126.4975 54.1149 -5.6205 174.9919 116.1028 -63.2848 175.3547 -4.2694 -65.9077 114.4681 52.9879 -126.6363 2.971 -178.7363 -177.6996 0.593 52.8089 174.9127 -64.3055 -126.4692 -4.3655 116.4164 -178.6653 0.9538 2.923 -177.4578 -84.4007 153.9044 38.2357 93.6963 -27.9986 -143.6674 5.7298 -174.8232 127.726 -52.827 -117.836 61.6109 179.5814 -0.4066 0.1592 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0486166088 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.5217,-.0936,.3029;.6342,1.3418,1.5648;-4.6272,1.8627,-.2292;2.7044,1.1733,-.7701;3.1456,.222,.2983;1.7213,.1546,-.2111;3.149,.9317,-2.1917;2.5892,2.6384,-.4293;4.0582,-.911,.0132;.5972,.5472,.6525;5.3372,-.9901,.3906;-1.7154,.2094,1.0319;6.0524,.076,1.162;6.1749,-2.1817,.0388;-2.3735,1.5127,.596;-2.7217,-.8637,.7175;-3.8826,-.3511,.2802;-3.7594,1.1043,.1579;-2.3839,-2.2917,.9189;-5.1243,-1.0878,-.0871;-5.1367,-1.6333,-1.4853;-4.1458,-1.575,-2.3662;3.2496,.6781,1.2782;1.5007,-.6702,-.8794;2.4927,1.4532,-2.8905;4.1615,1.3105,-2.3437;3.1459,-.1238,-2.4604;1.7793,3.1136,-.9855;2.4286,2.8233,.6296;3.516,3.143,-.7079;3.6447,-1.7319,-.5656;-1.4998,.1995,2.1037;6.4708,-.3282,2.0868;5.4229,.9255,1.4205;6.8987,.4563,.5843;7.0364,-1.8872,-.5659;5.6127,-2.9308,-.5177;6.5776,-2.6583,.936;-1.8467,1.981,-.2377;-2.4309,2.2491,1.3976;-1.8913,-2.4434,1.8806;-3.2614,-2.9332,.8711;-1.6849,-2.6292,.1507;-5.9921,-.4342,.0393;-5.2886,-1.917,.6074;-6.0626,-2.1241,-1.7681;-4.2564,-2.0071,-3.352;-3.1963,-1.1006,-2.1492; 0.000000 2.233611 0.000000 4.578803 5.583186 0.000000 3.628271 3.125077 7.383788 0.000000 3.680857 3.027427 7.961549 1.496992 0.000000 2.314486 2.396949 6.574282 1.522108 1.514162 0.000000 4.554994 4.539117 8.073810 1.508941 2.589108 2.562168 0.000000 4.204481 3.078918 7.260704 1.508575 2.584137 2.640097 2.516342 0.000000 4.661299 4.382555 9.120781 2.605922 1.482538 2.578195 3.013967 3.866802 0.000000 1.335991 1.210415 5.459167 2.618419 2.593344 1.470904 3.840392 3.084047 3.809670 0.000000 5.927762 5.379146 10.383262 3.599875 2.506183 3.840225 3.892280 4.624893 1.335859 4.989937 0.000000 1.431113 2.662074 3.578048 4.869357 4.916017 3.654949 5.880015 5.154026 5.968862 2.367706 7.182556 0.000000 6.632133 5.578655 10.916993 4.018166 3.035892 4.544210 4.517621 4.592555 2.504090 5.499111 1.497653 7.769967 0.000000 7.019576 6.741177 11.537527 4.894363 3.875810 5.035421 4.881076 6.025750 2.468940 6.239719 1.498460 8.304224 2.524587 0.000000 2.468913 3.164504 2.425392 5.269444 5.675850 4.389027 6.213429 5.191052 6.897937 3.124224 8.109373 1.523705 8.566226 9.329256 0.000000 2.367478 4.104174 3.458387 5.983756 5.981624 4.651830 6.793498 6.464166 6.816575 3.606960 8.066559 1.504395 8.835446 9.019298 2.404857 0.000000 3.370792 4.991702 2.390566 6.842181 7.051516 5.648042 7.562953 7.164075 7.964985 4.584105 9.242577 2.361347 9.983133 10.225584 2.418808 1.342236 0.000000 3.455261 4.619475 1.215778 6.530485 6.962565 5.574611 7.299044 6.557680 8.074518 4.419875 9.337530 2.396399 9.916487 10.464361 1.509788 2.294105 1.465661 0.000000 2.945956 4.767400 4.858976 6.383569 6.105656 4.910572 7.118890 7.131252 6.650355 4.125186 7.847860 2.591383 8.765577 8.604639 3.818087 1.481158 2.533771 3.742164 0.000000 4.724849 6.464651 2.995491 8.177279 8.381822 6.958501 8.772364 8.573176 9.184744 5.996316 10.472860 3.815187 11.306282 11.352719 3.846564 2.543596 1.489815 2.593873 3.157701 0.000000 5.183280 7.173383 3.749547 8.358943 8.672932 7.200836 8.702330 8.891100 9.344191 6.496349 10.660020 4.630042 11.624331 11.427020 4.675918 3.358079 2.516722 3.477234 3.713741 1.500880 0.000000 4.738418 6.841704 4.076303 7.551565 7.968241 6.485236 7.715385 8.177034 8.567857 6.009367 9.892904 4.542936 10.916781 10.614579 4.631385 3.470351 2.927628 3.701220 3.796102 2.527728 1.327199 0.000000 3.971042 2.713459 8.106698 2.176609 1.085831 2.197204 3.480528 2.682167 2.186191 2.728274 2.815864 4.993073 2.869116 4.274604 5.725463 6.192553 7.274782 7.110720 6.378446 8.666235 9.127363 8.546879 0.000000 2.412587 3.282307 6.662564 2.204413 2.211026 1.084225 2.646653 3.511993 2.719484 2.155284 4.053889 3.843192 5.043965 4.997590 4.685294 4.518480 5.516030 5.647480 4.577509 6.685278 6.734254 5.908654 3.087337 0.000000 4.655876 4.828717 7.612010 2.149281 3.480014 3.075809 1.091354 2.733390 4.058604 4.119067 4.982647 5.885560 5.566927 5.945805 5.986612 6.750992 7.345270 6.964445 7.233068 8.504964 8.349187 7.315332 4.307129 3.088263 0.000000 5.559538 5.264930 9.056321 2.148985 3.032630 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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,.1738,-.2359;.7526,-1.12,-1.5576;-4.6354,-1.9753,-.5146;2.4968,-1.2261,1.1003;3.1492,-.3369,.0701;1.6737,-.1156,.4275;2.7867,-1.0246,2.5756;2.2468,-2.6761,.7352;4.1373,.7123,.4056;.6307,-.4228,-.5637;5.2356,1.0373,-.2956;-1.6667,-.0454,-1.1313;5.6727,.3765,-1.5768;6.1527,2.1378,.1751;-2.3035,-1.4273,-.9714;-2.7449,.9396,-.7452;-3.9234,.3233,-.5112;-3.7531,-1.1292,-.6418;-2.4433,2.3922,-.6755;-5.232,.9439,-.1334;-5.4047,1.2085,1.3445;-4.4826,1.044,2.2916;3.2759,-.8204,-.8916;1.4443,.7292,1.0646;1.9788,-1.453,3.1766;3.7155,-1.5367,2.8477;2.8862,.0273,2.8461;1.3737,-3.0626,1.271;2.0831,-2.8152,-.3331;3.1133,-3.2775,1.0279;3.9388,1.2711,1.3165;-1.3262,.1417,-2.152;5.7472,1.1203,-2.3788;5.0064,-.4182,-1.9122;6.6754,-.0504,-1.4566;7.1674,1.7539,.335;5.8062,2.5929,1.1058;6.2346,2.9243,-.5848;-1.8492,-1.9757,-.1425;-2.2325,-2.0472,-1.8662;-1.9871,2.7286,-1.6127;-3.333,2.9883,-.4722;-1.7096,2.5798,.1155;-6.045,.2881,-.4641;-5.371,1.888,-.6722;-6.3907,1.5768,1.6208;-4.7028,1.269,3.3298;-3.4836,.6823,2.0682; 0.5452591 0.1120561 0.1085800 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= 651 645 645 651 651 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 1.64373042e+00 2.22595864e+00 -2.10907107e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002172182 -0.008625389 -0.008695547 0.001047826 0.010667573 0.012800994 -0.013459683 0.012771175 -0.005766165 0.001931234 0.005481022 -0.003946322 0.005991027 -0.002065638 0.005790395 -0.007601746 -0.004829611 -0.000809778 0.000551199 -0.001294397 -0.004398778 0.000081542 0.003867942 0.001260358 -0.002561447 -0.001666741 -0.000415895 0.010453829 -0.003187694 -0.007030365 0.001306640 -0.000549864 0.000637162 -0.007806806 0.000815881 0.006138289 0.000833112 0.003301694 0.001887509 0.001476105 -0.003048601 -0.001124068 0.001824564 0.005499939 0.000774885 0.002994437 -0.004229567 0.002123971 -0.003591354 0.002022965 -0.000081245 0.008618773 -0.010311579 0.004244028 -0.000506925 -0.003080710 0.000797118 -0.002341990 -0.000371860 0.002211758 -0.003014477 -0.001184045 -0.000965142 0.003137087 -0.000125672 -0.003430434 -0.000910454 0.000184963 -0.000363244 -0.001120526 0.000431906 0.000978049 -0.001592600 0.001324665 -0.001001170 0.002036671 0.000996516 0.000321367 0.000175438 -0.001636602 0.000146156 -0.001987297 0.000443766 -0.001392224 -0.001452153 -0.001169478 0.001941358 0.002128104 0.000658588 -0.001050253 -0.000594900 -0.000280963 -0.000802010 0.002233762 -0.000021441 -0.000709547 0.000866450 -0.001441641 0.001931282 -0.001274237 0.000959450 0.000080531 0.001936781 0.000490802 -0.001509187 0.002028292 0.001107314 -0.001142332 -0.001347733 -0.001234410 -0.001097528 0.000853010 -0.000692528 0.002384138 0.000923664 -0.000916949 -0.000841802 -0.000686800 0.000885358 0.000776373 0.001506907 0.000545654 0.002002217 -0.001734692 -0.000626596 -0.000466923 0.001935687 0.000437590 -0.001683417 -0.000512249 0.001975495 -0.000187009 0.000212630 -0.001305054 0.001005983 -0.001799468 -0.000869059 -0.000339840 -0.000192166 -0.000839828 -0.002038525 0.001177117 0.000735661 0.001054830 0.013459683 0.003548381 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.639830157594 -965.639831020507 -0.000000862913 -965.639831029175 -0.000000008668 -965.639831031718 -0.000000002543 -965.639831032365 -0.000000000647 -965.639831032426 -0.000000000061 -965.639831032279 0.000000000147 -965.639831032260 0.000000000019 -965.639831032 8 9.613205422642e+02 -5.794875905505e+03 2.094123925542e+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) PT208078.400S 2024-10-10T04:48:57.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 O O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H 0.132154 -0.356881 -0.448770 0.396109 0.369590 0.037058 -0.608705 -0.637560 -0.182814 -0.367633 0.111115 -0.672811 -0.801994 -0.644422 -0.096271 0.239471 1.134540 -0.218813 -0.613237 -0.858935 0.048130 -0.499585 0.178698 0.187519 0.160854 0.156508 0.155318 0.161169 0.163758 0.160066 0.143088 0.236823 0.160638 0.150983 0.164509 0.157824 0.149679 0.157550 0.235084 0.225774 0.186613 0.179100 0.202986 0.185880 0.195898 0.163873 0.158852 0.161222 -0.00000 -19.17643 -19.12179 -19.12164 -10.31334 -10.26714 -10.24442 -10.20862 -10.19877 -10.18735 -10.18614 -10.18422 -10.17846 -10.17796 -10.17792 -10.17588 -10.16824 -10.16098 -10.15946 -10.15647 -10.15558 -10.15500 -10.15494 -1.11598 -1.04998 -1.03004 -0.88521 -0.87325 -0.80658 -0.80270 -0.76092 -0.74725 -0.73336 -0.71004 -0.69025 -0.68625 -0.68046 -0.67351 -0.63164 -0.57890 -0.56634 -0.56182 -0.55249 -0.53583 -0.51307 -0.50262 -0.49466 -0.48081 -0.47451 -0.46694 -0.46551 -0.46183 -0.44899 -0.44453 -0.42983 -0.42752 -0.42545 -0.41602 -0.41426 -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 -0.32769 -0.32141 -0.31965 -0.29761 -0.28222 -0.27055 -0.26713 -0.26364 -0.22741 -0.06237 -0.01801 0.00079 0.00410 0.01105 0.01401 0.01928 0.02146 0.02418 0.02926 0.03325 0.03778 0.04288 0.04385 0.04574 0.05081 0.05300 0.05451 0.05781 0.06164 0.06378 0.06633 0.07050 0.07567 0.07666 0.08086 0.08223 0.08516 0.08966 0.09122 0.09240 0.09538 0.10028 0.10217 0.10879 0.11204 0.11323 0.11828 0.12062 0.12567 0.12793 0.13191 0.13288 0.13357 0.13752 0.13793 0.13965 0.14160 0.14615 0.14699 0.15022 0.15511 0.15709 0.16193 0.16391 0.17076 0.17266 0.17708 0.18048 0.18124 0.18644 0.18700 0.18741 0.19526 0.19773 0.19889 0.19983 0.20112 0.20391 0.20699 0.20906 0.21211 0.21570 0.21759 0.21858 0.22110 0.22278 0.22518 0.22870 0.23274 0.23533 0.23857 0.23971 0.24262 0.24485 0.24638 0.25086 0.25264 0.25393 0.25688 0.26084 0.26135 0.26651 0.26968 0.27118 0.27350 0.27805 0.27880 0.28251 0.28461 0.28577 0.28857 0.29431 0.29556 0.30071 0.30491 0.30833 0.30909 0.31200 0.31790 0.31946 0.32213 0.32940 0.33021 0.33592 0.33784 0.34431 0.35291 0.35537 0.35775 0.35957 0.36552 0.36765 0.37200 0.37714 0.38258 0.39045 0.39391 0.39897 0.40382 0.40495 0.41286 0.42477 0.42908 0.43526 0.43740 0.44351 0.45200 0.46198 0.46453 0.46565 0.47333 0.48142 0.48331 0.49438 0.50353 0.50773 0.51259 0.52083 0.52882 0.53076 0.53431 0.54585 0.54833 0.55145 0.55897 0.56594 0.57007 0.57458 0.57944 0.58397 0.59110 0.59619 0.60219 0.60949 0.61260 0.62001 0.62487 0.62966 0.63079 0.63485 0.63812 0.64260 0.64860 0.65402 0.65815 0.66038 0.66721 0.66934 0.67077 0.67443 0.67999 0.68213 0.68841 0.69295 0.69398 0.69715 0.70259 0.70365 0.70753 0.71723 0.71991 0.72233 0.72476 0.73240 0.73462 0.73802 0.73896 0.74479 0.74730 0.75208 0.75225 0.75785 0.76488 0.76717 0.77346 0.77802 0.79408 0.79676 0.80563 0.80736 0.81380 0.82167 0.83130 0.83476 0.84044 0.84777 0.85256 0.86373 0.87888 0.88308 0.89132 0.89561 0.91397 0.92470 0.93800 0.94691 0.94705 0.95442 0.97047 0.98661 0.98956 1.00462 1.01086 1.02151 1.03335 1.04413 1.05437 1.07299 1.09095 1.09474 1.09599 1.10226 1.11331 1.13038 1.14245 1.14697 1.15384 1.15883 1.16687 1.17007 1.18078 1.18506 1.20816 1.21908 1.23808 1.25129 1.26187 1.27455 1.28087 1.30234 1.32246 1.32356 1.33107 1.33902 1.35563 1.36357 1.37675 1.39584 1.40572 1.40787 1.41534 1.42386 1.43463 1.43930 1.45027 1.46104 1.46293 1.46804 1.46859 1.47334 1.47724 1.47791 1.48461 1.49811 1.50391 1.50692 1.51428 1.52051 1.52547 1.53092 1.53186 1.54682 1.55816 1.56741 1.57769 1.58124 1.58690 1.58897 1.59535 1.59843 1.61320 1.62073 1.62253 1.63004 1.63653 1.64418 1.64816 1.65407 1.65694 1.66505 1.67450 1.67791 1.68195 1.69275 1.69634 1.70355 1.70441 1.71782 1.72188 1.72330 1.72984 1.73711 1.74387 1.75091 1.76095 1.76454 1.76648 1.77297 1.78377 1.78762 1.80139 1.81134 1.81829 1.82704 1.83118 1.83464 1.85171 1.85914 1.86069 1.87535 1.88228 1.89195 1.90200 1.90265 1.91229 1.92355 1.92804 1.94285 1.95375 1.96506 1.97396 1.98192 2.00649 2.01081 2.02069 2.02450 2.04360 2.04761 2.05380 2.06363 2.08147 2.08828 2.09604 2.11117 2.11399 2.12107 2.13031 2.14447 2.15113 2.15638 2.17248 2.17918 2.18161 2.19081 2.19681 2.21352 2.22229 2.23562 2.24088 2.25608 2.27825 2.29399 2.30192 2.31277 2.32581 2.34894 2.35100 2.37150 2.38105 2.39463 2.40221 2.42285 2.43463 2.44191 2.45177 2.45891 2.47141 2.47476 2.48675 2.49063 2.50523 2.51153 2.51614 2.52297 2.53271 2.54036 2.54184 2.55099 2.55383 2.55806 2.56338 2.56779 2.57663 2.57989 2.59225 2.59620 2.60892 2.61307 2.62125 2.63420 2.63887 2.64765 2.65789 2.66719 2.67219 2.67385 2.68383 2.69423 2.70961 2.72730 2.73149 2.73620 2.74531 2.75707 2.76104 2.77165 2.77522 2.78138 2.78472 2.79862 2.82388 2.82993 2.84288 2.85446 2.85711 2.87176 2.87973 2.88424 2.88934 2.89591 2.90356 2.92255 2.92731 2.94014 2.94814 2.95237 2.97032 2.98087 2.98200 3.00550 3.01641 3.04818 3.06053 3.07594 3.08105 3.09039 3.11205 3.12365 3.12928 3.14051 3.16717 3.17362 3.17467 3.19469 3.20716 3.22218 3.23060 3.24560 3.26410 3.29846 3.31230 3.33755 3.34978 3.36099 3.36844 3.45151 3.49687 3.52925 3.54851 3.58426 3.62146 3.65793 3.66857 3.67907 3.70065 3.76847 3.76932 3.78638 3.80289 3.81037 3.81758 3.83138 3.83607 3.84213 3.84620 3.85476 3.85818 3.87193 3.89036 3.92850 3.99174 4.05068 4.08164 4.14791 4.19640 4.21245 4.26864 4.28201 4.30474 4.31603 4.40732 4.44996 4.53927 4.57339 4.59752 5.07466 5.09013 5.11554 5.21424 5.29310 5.40195 5.65882 5.73301 5.89227 23.65283 23.69778 23.77900 23.80784 23.83221 23.86594 23.87699 23.89267 23.91390 23.94154 23.95302 23.97702 23.98908 23.99686 23.99963 24.01796 24.20064 24.24858 24.27285 49.93234 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 0.096888 -0.350708 -0.452416 0.281035 0.535691 -0.126299 -0.598911 -0.591441 -0.192330 -0.407491 0.151650 -0.485162 -0.775746 -0.646025 -0.120355 0.154453 1.103396 -0.194439 -0.588624 -0.877345 0.041908 -0.502053 0.168894 0.191717 0.163277 0.160492 0.153958 0.159342 0.155833 0.162743 0.139165 0.234541 0.162804 0.152472 0.164575 0.160404 0.150871 0.158497 0.242396 0.223836 0.191395 0.178935 0.197545 0.185253 0.196621 0.165641 0.160598 0.162516 -0.00000 1.59931432e+00 2.34427472e+00 4.54279889e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.0651 5.9586 1.1547 7.3049 -141.5973 -138.3445 -132.4315 -22.4433 5.0889 -6.1194 -4.1395 -0.8867 5.0263 -22.4433 5.0889 -6.1194 146.9794 18.8615 -0.1237 33.9045 138.3234 -13.6639 -6.0273 8.2253 1.2704 4.2062 -11462.4166 -1721.0331 -1263.7146 -590.8130 -125.0500 -101.3026 -33.1619 14.2276 3.4039 -2341.8922 -2102.5489 -486.9741 -35.6369 15.7942 4.2603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 3.167E-9 2.614E-6 -3.3010013,-0.8962417,4.197243,16.3408749,-5.5404906,-3.6045239 C01 [X(C19H26O3)] 1.6485554 -2.3476771 -0.1745786 -0.000005941 0.000002839 0.000002452 -0.000000486 -0.000001105 -0.000001431 -0.000000625 0.000003335 0.000002223 0.000000798 0.000002486 -0.000004308 -0.000003024 0.000002741 -0.000002639 0.000002795 -0.000002454 0.000001611 -0.000001476 -0.000002869 0.000003488 0.000001250 -0.000000455 0.000001119 -0.000005414 0.000001370 -0.000003712 0.000003672 0.000000084 -0.000000000 0.000007492 -0.000008246 -0.000002986 0.000004413 -0.000005095 0.000000736 -0.000002843 0.000001910 0.000004340 -0.000000411 0.000001258 -0.000000569 0.000000019 0.000005068 0.000003731 -0.000001490 0.000005181 0.000001514 0.000003450 -0.000001008 -0.000001651 0.000003655 -0.000000171 -0.000002058 -0.000001365 0.000000004 0.000000376 -0.000005605 0.000005056 0.000005066 0.000001211 -0.000001722 -0.000004210 -0.000002069 0.000003566 0.000005864 0.000002660 -0.000002718 0.000001249 -0.000001233 -0.000001274 -0.000000124 -0.000000509 -0.000002330 -0.000000766 0.000000375 -0.000002939 -0.000000973 0.000000704 -0.000003374 -0.000002017 0.000001512 0.000000529 -0.000001943 -0.000000694 -0.000003007 -0.000000602 0.000001158 -0.000002596 -0.000002773 0.000000383 -0.000000748 0.000000529 0.000000777 0.000002678 -0.000000314 0.000000765 -0.000000098 -0.000000990 -0.000000306 -0.000002359 -0.000006357 0.000000168 -0.000003386 -0.000002635 -0.000000646 -0.000003487 -0.000001319 -0.000002002 -0.000002184 -0.000001741 -0.000001891 -0.000001020 -0.000000654 -0.000000265 -0.000000453 -0.000002420 0.000002202 0.000002326 -0.000001028 0.000000923 0.000001929 0.000001251 -0.000000569 0.000002360 0.000004554 -0.000000475 0.000001186 0.000001546 0.000001706 0.000001997 0.000001604 0.000000631 0.000002722 0.000000938 -0.000000648 0.000002882 0.000003321 -0.000001408 0.000000472 0.000001845 -0.000001325 0.000001120 0.000000863 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:-.4175,-.1736,.24;.8095,1.2629,1.4743;-4.5509,1.9181,.1754;2.6436,1.1473,-1.1219;3.2726,.372,.0097;1.8139,.0912,-.3738;2.9877,.8118,-2.5608;2.3597,2.6207,-.9057;4.2872,-.6864,-.1909;.7326,.4724,.5481;5.365,-.9236,.5745;-1.5775,.1093,1.0723;5.7474,-.1362,1.8004;6.3141,-2.0471,.2419;-2.2286,1.4581,.7599;-2.6269,-.9271,.7464;-3.8055,-.3572,.4154;-3.6612,1.1039,.4122;-2.3017,-2.3742,.8259;-5.0907,-1.0344,.0553;-5.2079,-1.4413,-1.3955;-4.2559,-1.3509,-2.3227;3.3586,.9468,.9245;1.6194,-.8144,-.9346;2.195,1.1665,-3.2265;3.9177,1.3124,-2.8495;3.1121,-.2591,-2.726;1.5001,2.9388,-1.5047;2.1568,2.8577,.1385;3.2268,3.2071,-1.2254;4.1288,-1.3328,-1.0503;-1.27,.0261,2.117;5.8048,-.799,2.6719;5.0581,.6746,2.036;6.7473,.2952,1.6735;7.328,-1.6619,.0799;6.007,-2.5947,-.6521;6.381,-2.7562,1.0757;-1.7538,1.9333,-.102;-2.198,2.1613,1.5933;-1.8735,-2.6118,1.8057;-3.1748,-3.0028,.651;-1.5381,-2.6228,.0814;-5.9244,-.3648,.2945;-5.2345,-1.9253,.6769;-6.1781,-1.8518,-1.668;-4.4364,-1.6775,-3.3414;-3.2707,-.9517,-2.1018; Gaussian 16 GINC-HAMILTON25 APULGAR Optimization Bioallethrin CONF205 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:-.4175,-.1736,.24;.8095,1.2629,1.4743;-4.5509,1.9181,.1754;2.6436,1.1473,-1.1219;3.2726,.372,.0097;1.8139,.0912,-.3738;2.9877,.8118,-2.5608;2.3597,2.6207,-.9057;4.2872,-.6864,-.1909;.7326,.4724,.5481;5.365,-.9236,.5745;-1.5775,.1093,1.0723;5.7474,-.1362,1.8004;6.3141,-2.0471,.2419;-2.2286,1.4581,.7599;-2.6269,-.9271,.7464;-3.8055,-.3572,.4154;-3.6612,1.1039,.4122;-2.3017,-2.3742,.8259;-5.0907,-1.0344,.0553;-5.2079,-1.4413,-1.3955;-4.2559,-1.3509,-2.3227;3.3586,.9468,.9245;1.6194,-.8144,-.9346;2.195,1.1665,-3.2265;3.9177,1.3124,-2.8495;3.1121,-.2591,-2.726;1.5001,2.9388,-1.5047;2.1568,2.8577,.1385;3.2268,3.2071,-1.2254;4.1288,-1.3328,-1.0503;-1.27,.0261,2.117;5.8048,-.799,2.6719;5.0581,.6746,2.036;6.7473,.2952,1.6735;7.328,-1.6619,.0799;6.007,-2.5947,-.6521;6.381,-2.7562,1.0757;-1.7538,1.9333,-.102;-2.198,2.1613,1.5933;-1.8735,-2.6118,1.8057;-3.1748,-3.0028,.651;-1.5381,-2.6228,.0814;-5.9244,-.3648,.2945;-5.2345,-1.9253,.6769;-6.1781,-1.8518,-1.668;-4.4364,-1.6775,-3.3414;-3.2707,-.9517,-2.1018; Optimization Bioallethrin CONF205 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 1.4713 1.0828 1.0943 1.0949 1.0907 1.0949 1.0898 1.0946 1.343 1.087 1.5064 1.5079 1.53 1.5105 1.0922 1.0964 1.09 1.0964 1.0966 1.0924 1.0967 1.5162 1.0927 1.0909 1.3503 1.4853 1.4683 1.4967 1.0953 1.0901 1.095 1.5113 1.0957 1.0959 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 48 116.992 120.2019 118.0644 115.5963 119.8161 113.1229 123.4769 113.1695 119.1512 112.552 116.0635 121.574 114.8041 119.6525 116.9612 114.1517 109.9373 109.9791 112.7471 107.862 107.9827 108.1865 110.5696 112.5128 109.3069 108.3523 107.8487 108.1122 126.8198 115.6277 117.5523 122.3547 110.973 126.6712 125.1137 120.7322 114.154 113.1893 107.2733 107.9294 105.3772 112.4724 110.4707 110.1337 113.8408 110.0579 108.1193 106.3891 108.0021 110.6602 112.1512 110.6396 108.369 106.44 108.375 104.0641 111.0732 113.6028 109.3445 110.6269 108.0601 111.6968 120.3185 127.9814 109.5578 128.1374 122.2825 124.9918 126.0525 108.9546 110.1712 112.2043 109.724 109.3629 106.6389 108.5709 114.7933 108.9257 110.1223 108.3712 108.3877 105.8523 126.483 114.2712 119.2436 120.9515 122.1289 116.9196 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.2881 -179.9379 76.4856 -167.7094 -48.6607 3.1895 152.0581 -142.4248 6.4438 -140.4177 3.9806 0.5147 144.9129 157.9735 -83.4033 37.4298 88.6787 -152.698 -31.865 -54.8389 63.7844 -175.3825 -150.8358 -29.5316 90.5863 -80.6077 40.6966 160.8145 61.2194 -177.4763 -57.3584 134.6279 -10.2375 -6.3017 -151.1671 141.4181 -38.7237 -146.2476 33.6106 -6.6365 173.2217 127.8144 -51.8168 -162.5905 17.7784 -16.7957 163.5732 -0.1762 179.9429 179.9681 0.0871 121.7146 0.1038 -121.2986 -58.3975 179.9916 58.5892 121.1071 -0.0336 -121.1674 -58.7862 -179.9269 58.9394 122.6333 5.0855 -116.9831 5.7078 -111.8401 126.0913 -114.7087 127.7434 5.6748 -126.4975 54.1149 -5.6205 174.9919 116.1028 -63.2848 175.3547 -4.2694 -65.9077 114.4681 52.9879 -126.6363 2.971 -178.7363 -177.6996 0.593 52.8089 174.9127 -64.3055 -126.4692 -4.3655 116.4164 -178.6653 0.9538 2.923 -177.4578 -84.4007 153.9044 38.2357 93.6963 -27.9986 -143.6674 5.7298 -174.8232 127.726 -52.827 -117.836 61.6109 179.5814 -0.4066 0.1592 -179.8288 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.00125 0.00167 0.00173 0.00211 0.00229 0.00265 0.00378 0.00595 0.00790 0.01257 0.01402 0.01473 0.01782 0.01857 0.01903 0.01963 0.02097 0.02238 0.02392 0.02412 0.02670 0.02964 0.03172 0.03427 0.03705 0.03882 0.03972 0.04362 0.04420 0.04507 0.04549 0.04582 0.04643 0.04833 0.05225 0.05260 0.05416 0.05532 0.05546 0.05753 0.05842 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 0.12167 0.12222 0.12397 0.12847 0.13204 0.13505 0.13614 0.13916 0.14009 0.14114 0.14245 0.14376 0.14611 0.14641 0.14730 0.15527 0.15713 0.17044 0.17074 0.17830 0.18193 0.18549 0.18735 0.19692 0.20408 0.20760 0.21156 0.21673 0.21940 0.22553 0.23062 0.23443 0.25345 0.26018 0.26915 0.27176 0.28695 0.29940 0.30991 0.31313 0.31631 0.31815 0.31859 0.32304 0.32315 0.32355 0.32427 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 0.34682 0.34790 0.34874 0.35037 0.35114 0.35582 0.35659 0.35987 0.38064 0.38642 0.44023 0.53596 0.61178 0.61861 0.73134 0.77959 Angle between quadratic step and forces= 78.63 degrees. 1 2 0.00055750 0.00000021 0.00000018 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 2.55975 2.75045 2.30565 2.32257 2.85182 2.90508 2.86679 2.86484 2.89915 2.79652 2.04799 2.78027 2.04621 2.06789 2.06908 2.06108 2.06902 2.05935 2.06845 2.53786 2.05408 2.84661 2.84946 2.89123 2.85449 2.06388 2.07184 2.05973 2.07185 2.07227 2.06433 2.07237 2.86514 2.06499 2.06141 2.55176 2.80673 2.77466 2.82838 2.06982 2.05990 2.06929 2.85596 2.07066 2.07086 2.51708 2.05637 2.05020 2.05168 2.04190 2.09792 2.06061 2.01754 2.09118 1.97437 2.15508 1.97518 2.07958 1.96440 2.02569 2.12187 2.00371 2.08833 2.04136 1.99232 1.91877 1.91950 1.96781 1.88255 1.88465 1.88821 1.92980 1.96372 1.90777 1.89110 1.88231 1.88691 2.21342 2.01808 2.05168 2.13549 1.93685 2.21083 2.18365 2.10717 1.99236 1.97553 1.87227 1.88372 1.83918 1.96301 1.92808 1.92220 1.98690 1.92087 1.88704 1.85684 1.88499 1.93138 1.95741 1.93102 1.89140 1.85773 1.89150 1.81626 1.93859 1.98274 1.90842 1.93080 1.88600 1.94948 2.09995 2.23370 1.91214 2.23642 2.13423 2.18152 2.20003 1.90162 1.92285 1.95833 1.91505 1.90874 1.86120 1.89492 2.00352 1.90111 1.92200 1.89143 1.89172 1.84747 2.20754 1.99441 2.08119 2.11100 2.13155 2.04063 -0.00503 -3.14051 1.33492 -2.92708 -0.84929 0.05567 2.65391 -2.48578 0.11246 -2.45075 0.06947 0.00898 2.52921 2.75716 -1.45566 0.65327 1.54774 -2.66508 -0.55615 -0.95712 1.11325 -3.06100 -2.63258 -0.51542 1.58103 -1.40687 0.71029 2.80674 1.06848 -3.09755 -1.00109 2.34970 -0.17868 -0.10998 -2.63836 2.46821 -0.67586 -2.55250 0.58662 -0.11583 3.02329 2.23078 -0.90437 -2.83774 0.31029 -0.29314 2.85489 -0.00307 3.14060 3.14104 0.00152 2.12432 0.00181 -2.11706 -1.01923 3.14145 1.02258 2.11372 -0.00059 -2.11477 -1.02601 -3.14032 1.02869 2.14036 0.08876 -2.04174 0.09962 -1.95198 2.20071 -2.00204 2.22954 0.09904 -2.20780 0.94448 -0.09810 3.05418 2.02638 -1.10453 3.06052 -0.07452 -1.15031 1.99785 0.92481 -2.21022 0.05185 -3.11954 -3.10144 0.01035 0.92169 3.05280 -1.12234 -2.20730 -0.07619 2.03185 -3.11830 0.01665 0.05102 -3.09722 -1.47307 2.68614 0.66734 1.63531 -0.48867 -2.50747 0.10000 -3.05124 2.22924 -0.92201 -2.05663 1.07531 3.13429 -0.00710 0.00278 -3.13860 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -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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-3.09706 -1.47322 2.68599 0.66716 1.63516 -0.48881 -2.50764 0.09985 -3.05137 2.22908 -0.92214 -2.05676 1.07521 3.13430 -0.00708 0.00276 -3.13862 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.003230 0.000558 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.076532e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1773.8231854565 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 -0.0480778958 PCM SMD-Coulomb. 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0.5452591 0.1120561 0.1085800 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 -965.639831032332 -965.639831032 1 9.613205408779e+02 -5.794875908408e+03 2.094123929831e+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. 111 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 4.90D-09 4.54D-06. 34 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 7.22D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 8.96D-15 8.20D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 868 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.81 Bohr**3. 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1.16687 1.17007 1.18078 1.18506 1.20816 1.21908 1.23808 1.25129 1.26187 1.27455 1.28087 1.30234 1.32246 1.32356 1.33107 1.33902 1.35563 1.36357 1.37675 1.39584 1.40572 1.40787 1.41534 1.42386 1.43463 1.43930 1.45027 1.46104 1.46293 1.46804 1.46859 1.47334 1.47724 1.47791 1.48461 1.49811 1.50391 1.50692 1.51428 1.52051 1.52547 1.53092 1.53186 1.54682 1.55816 1.56741 1.57769 1.58124 1.58690 1.58897 1.59535 1.59843 1.61320 1.62073 1.62253 1.63004 1.63653 1.64418 1.64816 1.65407 1.65694 1.66505 1.67450 1.67791 1.68195 1.69275 1.69634 1.70355 1.70441 1.71782 1.72188 1.72330 1.72984 1.73711 1.74387 1.75091 1.76095 1.76454 1.76648 1.77297 1.78377 1.78762 1.80139 1.81134 1.81829 1.82704 1.83118 1.83464 1.85171 1.85914 1.86069 1.87535 1.88228 1.89195 1.90200 1.90265 1.91229 1.92355 1.92804 1.94285 1.95375 1.96506 1.97396 1.98192 2.00649 2.01081 2.02069 2.02450 2.04360 2.04761 2.05380 2.06363 2.08147 2.08828 2.09604 2.11117 2.11399 2.12107 2.13031 2.14447 2.15113 2.15638 2.17248 2.17918 2.18161 2.19081 2.19681 2.21352 2.22229 2.23562 2.24088 2.25608 2.27825 2.29399 2.30192 2.31277 2.32581 2.34894 2.35100 2.37150 2.38105 2.39463 2.40221 2.42285 2.43463 2.44191 2.45177 2.45891 2.47141 2.47476 2.48675 2.49063 2.50523 2.51153 2.51614 2.52297 2.53271 2.54036 2.54184 2.55099 2.55383 2.55806 2.56338 2.56779 2.57663 2.57989 2.59225 2.59620 2.60892 2.61307 2.62125 2.63420 2.63887 2.64765 2.65789 2.66719 2.67219 2.67385 2.68383 2.69423 2.70961 2.72730 2.73149 2.73620 2.74531 2.75707 2.76104 2.77165 2.77522 2.78138 2.78472 2.79862 2.82388 2.82993 2.84288 2.85446 2.85711 2.87176 2.87973 2.88424 2.88934 2.89591 2.90356 2.92255 2.92731 2.94014 2.94814 2.95237 2.97032 2.98087 2.98200 3.00550 3.01641 3.04818 3.06053 3.07594 3.08105 3.09039 3.11205 3.12365 3.12928 3.14051 3.16717 3.17362 3.17467 3.19469 3.20716 3.22218 3.23060 3.24560 3.26410 3.29846 3.31230 3.33755 3.34978 3.36099 3.36844 3.45151 3.49687 3.52925 3.54851 3.58426 3.62146 3.65794 3.66857 3.67907 3.70065 3.76847 3.76932 3.78638 3.80289 3.81037 3.81758 3.83138 3.83607 3.84213 3.84620 3.85476 3.85818 3.87193 3.89036 3.92850 3.99174 4.05068 4.08164 4.14791 4.19640 4.21245 4.26864 4.28201 4.30474 4.31603 4.40732 4.44996 4.53927 4.57339 4.59752 5.07466 5.09013 5.11554 5.21424 5.29310 5.40195 5.65882 5.73301 5.89227 23.65283 23.69778 23.77900 23.80784 23.83221 23.86594 23.87699 23.89267 23.91390 23.94154 23.95302 23.97702 23.98908 23.99686 23.99963 24.01796 24.20064 24.24858 24.27285 49.93234 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 0.096888 -0.350708 -0.452416 0.281035 0.535691 -0.126299 -0.598911 -0.591441 -0.192330 -0.407491 0.151650 -0.485162 -0.775746 -0.646025 -0.120355 0.154453 1.103396 -0.194439 -0.588624 -0.877345 0.041909 -0.502053 0.168894 0.191717 0.163277 0.160492 0.153958 0.159342 0.155833 0.162743 0.139165 0.234541 0.162804 0.152472 0.164575 0.160404 0.150871 0.158497 0.242396 0.223836 0.191395 0.178935 0.197545 0.185253 0.196621 0.165640 0.160598 0.162516 -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 0.096888 -0.350708 -0.452416 0.281035 0.704586 0.065418 -0.121184 -0.113523 -0.053164 -0.407491 0.151650 -0.250621 -0.295894 -0.176252 0.345877 0.154453 1.103396 -0.194439 -0.020749 -0.495471 0.207549 -0.178938 0.00000 1.59931371e+00 2.34427462e+00 4.54279934e-01 3.98474857e+02 3.34250394e+01 3.24118900e+02 -1.23054738e+01 -2.87960162e+00 3.05823849e+02 -6.5266 -4.9863 -0.0007 -0.0002 0.0007 5.6473 8.4817 19.1474 28.5545 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 8.1399 18.9831 28.4739 35.5482 37.5496 65.0459 77.0587 89.7686 97.4429 105.8052 127.1661 127.9655 136.5931 141.9206 162.3532 171.5146 185.8434 207.5086 220.8393 246.8300 271.6782 293.5262 296.1324 302.9207 334.2580 350.6435 358.1460 373.5193 403.5730 438.6074 445.3440 467.1216 503.9799 516.2556 525.2551 552.0669 554.5797 583.6197 592.3336 635.6110 656.5884 706.6433 738.5207 761.7396 789.6226 833.9659 839.0630 870.1028 879.7747 898.7109 910.8986 926.2908 944.8489 962.0412 968.6351 972.8901 979.2426 987.4577 1006.7073 1011.6351 1028.7197 1035.1561 1038.1072 1048.6998 1061.6085 1062.6733 1077.1671 1086.9778 1096.9102 1098.0026 1113.2725 1126.6388 1158.7497 1171.2583 1186.1258 1210.2051 1212.5101 1236.4889 1259.9343 1275.1498 1314.5277 1315.6922 1323.6310 1336.8145 1347.8614 1365.4232 1374.3763 1395.7468 1404.4628 1407.4422 1410.3213 1412.5324 1417.1320 1424.2094 1437.4081 1451.7586 1451.8737 1455.3928 1458.5766 1467.1645 1470.0201 1472.0481 1476.0533 1479.3770 1480.7756 1488.5412 1497.4506 1651.2011 1680.9315 1688.3332 1701.7294 1713.5351 3003.2380 3011.6462 3020.1838 3023.9150 3024.0107 3025.7895 3045.9850 3050.3265 3052.1263 3067.8086 3073.5426 3074.2158 3077.3382 3077.8692 3093.7816 3111.5355 3116.9444 3118.2508 3123.2412 3123.4548 3126.9949 3136.2225 3138.4650 3164.5937 3176.4907 3209.7350 4.0247 4.6850 3.5048 3.7506 4.0976 4.3442 3.0316 5.3775 3.1773 1.4510 1.1003 1.8151 2.5830 2.1494 2.6192 2.3760 1.2949 1.4246 2.3544 1.3985 3.2726 2.2476 3.7514 2.7738 3.2635 5.0138 3.1355 3.4576 2.4981 2.7307 3.0104 2.4454 3.4100 3.1576 2.2926 2.9720 1.5863 2.7710 3.6256 4.2476 3.9074 4.6741 3.6702 4.1464 4.0192 3.5395 3.6391 2.6882 1.6785 2.6706 2.4898 3.2899 1.3641 1.8682 1.3995 2.1268 1.4747 1.4951 1.7417 1.3395 1.2064 1.9026 2.0884 2.2890 1.6709 2.3491 1.7325 1.8813 1.6433 1.4648 2.0546 1.9212 2.2794 2.5763 1.3441 2.1441 1.9072 1.2895 2.4961 1.6543 1.9411 1.3228 1.9706 1.7634 1.3918 1.3770 1.7163 1.3517 1.3120 1.6230 1.3978 1.2594 1.2462 1.1147 1.1976 1.0802 1.5797 1.0453 1.1668 1.0909 1.0417 1.0458 1.0712 1.0655 1.1001 1.0574 1.2650 9.8940 11.4278 4.5743 9.4290 6.1856 1.0379 1.0413 1.0384 1.0390 1.0573 1.0412 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 0.0096 0.0105 0.0175 0.0284 0.0255 0.0407 0.0412 0.0263 0.0361 0.0677 0.0502 0.1423 0.1141 0.1938 0.1500 0.2148 0.3632 0.2370 0.2842 0.2397 0.3095 0.3518 0.3144 0.5103 0.4958 0.3727 0.5337 0.2874 0.5561 0.7495 1.0111 0.9925 1.3752 1.1794 1.4176 1.4765 1.4504 1.5095 1.1991 0.7655 1.2709 1.2172 1.6631 0.7175 1.0187 0.7737 1.1860 0.8332 0.8590 1.0400 0.8077 0.7522 1.2012 1.3260 1.4832 1.1095 1.5630 1.1844 1.3096 1.1649 1.0405 1.5003 1.4368 1.8032 2.0824 1.1142 1.8502 1.6520 1.1616 2.3345 1.5848 1.9762 1.3491 2.0341 1.8567 1.4897 1.5126 1.9101 1.5515 1.5248 1.8942 1.6380 1.4805 1.4746 1.3321 1.4579 1.3414 1.9619 1.3045 1.4625 1.3836 1.3263 1.3352 1.3750 1.3739 1.4212 1.3804 1.6713 15.8937 19.0245 7.6824 16.0877 10.7008 5.5158 5.5646 5.5807 5.5974 5.6967 5.6164 6.0124 6.0271 6.0426 5.8888 6.1127 6.1366 6.1462 6.0592 6.2068 6.2728 6.3142 6.2822 6.0962 6.3121 6.3410 6.3159 6.3138 6.4168 6.4692 6.7718 0.5546 2.8048 1.3450 0.7106 2.3081 3.9105 0.8027 3.0885 7.0894 0.6497 1.1482 0.8735 0.6873 0.3747 6.4921 0.7215 2.1140 0.6608 2.6343 2.1408 1.9335 4.7155 9.5809 1.4766 9.0405 24.7211 1.0263 7.3248 4.6447 2.4280 9.0300 2.9251 17.1773 3.8817 2.0960 27.9795 16.6736 0.8911 6.8077 21.5281 3.0612 9.3906 13.9260 53.0439 12.5807 7.4832 36.9998 2.8475 98.7031 26.1584 3.1005 31.9028 107.9087 15.4782 1.6146 28.4251 26.2781 19.2464 135.7696 26.4647 39.3741 43.1957 46.2957 17.4353 9.8997 4.7486 4.5741 74.9247 3.0815 52.7415 32.0882 430.5087 476.6333 180.1173 7.2086 74.3044 57.4977 48.2935 39.9970 6.4072 73.9909 5.9867 72.2491 8.3908 26.7231 43.0626 42.2412 91.6384 7.8908 104.3265 20.8636 17.4915 6.5856 19.1580 10.9247 43.5298 54.4063 0.1019 4.9314 62.4403 30.4635 7.4444 11.3095 2.9273 10.2597 29.6650 8.3072 1132.2979 711.3477 40.9212 75.6420 21.4028 52.4139 82.9155 26.5309 91.1314 23.3345 9.9615 27.9756 48.6850 11.4037 5.8600 7.0440 18.8905 85.6588 16.7932 46.1722 29.8163 5.2883 39.9461 18.4950 20.2361 18.5203 19.6655 22.5250 11.3818 9.3498 17.7060 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 -0.09 0.09 -0.01 0.02 -0.05 0.02 -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 0.09 -0.17 0.01 0.09 -0.09 -0.02 0.03 -0.13 0.04 0.12 -0.13 -0.03 0.09 -0.06 -0.03 0.12 -0.07 -0.05 0.00 -0.08 0.09 0.04 -0.07 0.03 -0.25 0.27 -0.04 -0.10 0.18 -0.09 -0.09 0.28 -0.19 -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 0.11 -0.05 -0.01 0.10 0.01 -0.04 0.08 -0.03 -0.00 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 -0.10 -0.08 -0.08 -0.09 -0.05 -0.03 -0.11 -0.06 -0.02 -0.03 -0.03 -0.14 0.02 0.01 -0.11 -0.02 -0.01 -0.09 -0.09 -0.00 0.04 -0.03 -0.07 -0.09 0.11 0.06 0.13 0.07 0.06 0.06 0.05 0.04 0.16 -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 -0.11 -0.07 -0.26 -0.01 -0.01 -0.16 0.05 0.04 -0.28 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 0.03 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 0.14 -0.07 -0.07 0.14 0.00 -0.13 0.08 -0.03 -0.06 0.14 -0.05 -0.10 0.09 0.02 -0.11 0.14 0.03 -0.15 -0.11 0.15 -0.12 -0.04 -0.06 0.05 0.32 -0.16 0.09 0.19 -0.09 0.11 0.15 -0.13 0.30 -0.01 0.06 0.17 -0.08 0.12 -0.03 0.09 -0.01 -0.01 -0.08 -0.01 0.12 -0.02 -0.07 0.10 0.05 -0.04 0.08 0.01 -0.02 0.03 -0.02 -0.05 0.09 -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 0.07 -0.09 0.05 -0.01 -0.01 -0.03 0.02 -0.00 0.00 0.03 0.04 -0.00 -0.02 -0.06 -0.02 -0.06 0.01 -0.07 0.07 -0.06 0.04 0.02 0.08 -0.01 0.04 -0.03 0.00 0.00 0.00 0.05 -0.06 0.09 -0.09 0.11 -0.11 0.06 0.05 -0.02 0.08 -0.03 -0.03 0.04 -0.01 -0.07 0.02 0.04 -0.06 0.05 -0.08 -0.02 0.03 -0.05 -0.09 -0.05 -0.08 0.06 -0.08 -0.09 0.20 -0.05 0.01 0.02 -0.01 0.05 0.03 0.02 -0.04 -0.06 -0.04 -0.04 -0.10 -0.03 0.01 -0.07 0.01 -0.08 0.03 -0.09 -0.05 0.04 -0.08 -0.09 -0.03 -0.08 0.14 -0.14 0.10 -0.02 -0.00 0.04 -0.09 0.17 -0.02 -0.10 0.14 -0.13 -0.06 0.05 -0.20 0.10 -0.17 -0.03 0.18 -0.19 0.13 0.10 -0.04 0.13 0.06 0.02 0.10 0.09 -0.04 0.10 -0.04 -0.02 0.05 -0.11 -0.05 -0.02 -0.12 0.02 0.06 -0.01 -0.17 0.01 -0.09 -0.16 -0.15 -0.10 0.05 -0.14 -0.12 0.31 -0.07 -0.08 0.22 0.01 -0.02 -0.04 0.01 -0.00 -0.00 -0.01 0.00 -0.07 -0.19 -0.02 0.01 0.02 -0.02 0.00 0.01 -0.02 -0.00 0.00 -0.02 0.03 0.02 -0.01 0.01 0.03 -0.03 0.02 -0.00 -0.02 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.02 0.00 -0.04 0.03 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Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 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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 CONF205 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 1773.8231854565 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 -0.0480778958 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256629 0.000000 4.633015 5.554270 0.000000 3.601347 3.180811 7.351004 0.000000 3.737279 3.000945 7.976519 1.509116 0.000000 2.329390 2.407767 6.644554 1.537304 1.534165 0.000000 4.517836 4.607622 8.095741 1.517039 2.623392 2.584535 0.000000 4.102863 3.148210 7.029779 1.516009 2.593916 2.641814 2.531010 0.000000 4.752141 4.320589 9.221188 2.632710 1.479856 2.599131 3.090315 3.894095 0.000000 1.354560 1.220096 5.490359 2.626102 2.598393 1.471255 3.855661 3.062084 3.811112 0.000000 5.840518 5.132601 10.322798 3.817405 2.525009 3.813060 4.300333 4.877015 1.342975 4.838301 0.000000 1.455475 2.681355 3.594116 4.869215 4.972033 3.686899 5.876558 5.071553 6.051738 2.396427 7.036551 0.000000 6.359408 5.142683 10.626200 4.452081 3.096683 4.500150 5.247329 5.138138 2.529818 5.204550 1.506362 7.365070 0.000000 6.987435 6.540344 11.566158 5.053432 3.893161 5.020286 5.205117 6.224421 2.479301 6.131502 1.507868 8.222951 2.530149 0.000000 2.492580 3.126980 2.438552 5.232152 5.657304 4.415366 6.217254 5.017718 6.925216 3.128067 7.960498 1.529974 8.200039 9.248368 0.000000 2.388666 4.139364 3.481853 5.964200 6.085574 4.691777 6.744278 6.338945 6.981514 3.644701 7.993781 1.510529 8.477355 9.025007 2.418302 0.000000 3.397514 5.004352 2.406350 6.798334 7.127090 5.692253 7.508135 6.972976 8.122069 4.615160 9.189367 2.369226 9.655304 10.261202 2.429159 1.350331 0.000000 3.490501 4.597820 1.229049 6.488866 6.983915 5.623199 7.289173 6.347279 8.169860 4.440995 9.252564 2.401454 9.590980 10.462553 1.516166 2.303623 1.468284 0.000000 2.955650 4.829858 4.889361 6.375773 6.267373 4.945272 7.042591 7.048081 6.877220 4.169723 7.806802 2.598613 8.411078 8.641783 3.833535 1.485260 2.549097 3.757205 0.000000 4.755475 6.488710 3.003859 8.121903 8.480881 7.008965 8.689873 8.354141 9.387663 6.035243 10.469256 3.832177 11.014449 11.451274 3.860201 2.561203 1.496715 2.596819 3.188693 0.000000 5.218206 7.194186 3.766282 8.271687 8.785253 7.259326 8.579155 8.602737 9.600928 6.536693 10.767310 4.655570 11.486306 11.653511 4.682794 3.393165 2.534036 3.483997 3.775030 1.511311 0.000000 4.763075 6.848847 4.124787 7.435423 8.067619 6.536079 7.563313 7.845186 8.830128 6.037425 10.056754 4.564260 10.887681 10.898946 4.637145 3.500394 2.947491 3.722864 3.844473 2.540094 1.331981 0.000000 3.997790 2.626827 8.004008 2.176911 1.083752 2.191691 3.507502 2.673813 2.184904 2.694925 2.765271 5.008762 2.765276 4.261998 5.612888 6.274475 7.299535 7.040177 6.563307 8.721899 9.190696 8.590887 0.000000 2.437014 3.282369 6.838917 2.220909 2.243317 1.082808 2.676064 3.514111 2.772566 2.154228 4.039720 3.885979 4.998120 4.994453 4.779359 4.568293 5.608976 5.777393 4.572427 6.786304 6.871417 6.060783 3.095619 0.000000 4.542871 4.901689 7.592389 2.151974 3.502262 3.072341 1.094279 2.743723 4.126281 4.107093 5.372619 5.816279 6.291785 6.270921 5.961899 6.589229 7.182698 6.894851 7.012760 8.288308 8.059493 6.983401 4.316552 3.083521 0.000000 5.526950 5.325316 9.013001 2.152976 3.078267 3.470752 1.094911 2.813862 3.346654 4.732285 4.337908 6.857494 5.202636 5.156088 7.129227 7.796019 8.549579 8.253618 8.110511 9.751803 9.642260 8.612688 3.832608 3.670464 1.769541 0.000000 4.611057 5.025989 8.478130 2.184156 2.812132 2.709315 1.090678 3.488972 2.826740 4.112974 4.050950 6.046022 5.239098 4.717874 6.604716 6.740861 7.598049 7.588340 6.811617 8.696116 8.508159 7.459299 3.852333 2.396950 1.767474 1.770270 0.000000 4.050731 3.487145 6.362317 2.159490 3.467530 3.079954 2.802207 1.094877 4.757788 3.299456 5.846224 4.911074 6.198279 7.147329 4.606942 6.086466 6.534534 5.803479 6.936361 7.852343 8.012127 7.225108 3.650014 3.798118 2.566791 3.209144 3.783697 0.000000 3.978215 2.478571 6.773235 2.179677 2.727766 2.834375 3.487437 1.089759 4.148325 2.808223 4.978101 4.729736 4.961702 6.430537 4.645011 6.130093 6.779454 6.082698 6.908189 8.226896 8.664424 8.055547 2.390359 3.863278 3.766248 3.796978 4.339604 1.771349 0.000000 5.182466 4.112465 8.007285 2.143282 3.092865 3.525684 2.752788 1.094576 4.165888 4.104344 4.987396 6.160958 5.165914 6.268266 6.063155 7.432775 8.052975 7.385799 8.119314 9.424047 9.632271 8.830087 3.122237 4.340637 3.038586 2.589401 3.778810 1.769604 1.768423 0.000000 4.865909 4.912134 9.349206 2.891705 2.182420 2.800715 2.860574 4.333715 1.086972 4.165080 2.082200 6.256727 3.489732 2.637357 7.175093 7.002294 8.127293 8.292197 6.779079 9.290396 9.343671 8.480699 3.112780 2.565030 3.836934 3.205997 2.234820 5.036153 4.781483 4.631946 0.000000 2.071214 2.503340 4.256026 5.202279 5.019507 3.964748 6.373959 5.389152 6.059461 2.582810 6.877893 1.092159 7.026448 8.082926 2.193411 2.151378 3.077497 3.128213 2.914237 4.469177 5.477031 5.524759 4.867605 4.285745 6.469923 7.296110 6.537461 5.410538 4.865724 6.442985 6.405140 0.000000 6.709849 5.535262 10.993462 5.307939 3.856198 5.098633 6.157215 6.030131 3.242058 5.643987 2.146650 7.608011 1.096369 2.778852 8.560690 8.649733 9.881541 9.916287 8.461945 11.207844 11.757365 11.245826 3.476402 5.524969 7.189225 6.205172 6.056326 7.067180 5.753093 6.154972 4.116868 7.144381 0.000000 5.824698 4.325817 9.866170 4.003203 2.717597 4.083177 5.043366 4.441007 2.721299 4.578764 2.187332 6.728978 1.089960 3.493412 7.438946 7.955369 9.069414 8.879600 8.057663 10.480617 11.029162 10.481005 2.048916 4.781914 6.011092 5.057168 5.228290 5.506565 4.096898 4.517081 3.797148 6.361785 1.770119 0.000000 7.321795 6.019472 11.512050 5.037917 3.853244 5.345212 5.685950 5.595655 3.239031 6.121676 2.145698 8.348519 1.096375 2.779139 9.096868 9.498908 10.647523 10.515776 9.472509 12.021899 12.464356 11.821564 3.531157 5.859119 6.744799 5.431201 5.733864 6.679960 5.476833 5.410750 4.114112 8.034091 1.755674 1.768810 0.000000 7.888796 7.279446 12.407022 5.592876 4.537415 5.803839 5.650737 6.633047 3.204875 6.947975 2.154762 9.133982 2.790379 1.096598 10.075966 10.004211 11.214698 11.336799 9.684776 12.434629 12.624326 11.834523 4.824440 5.859717 6.729087 5.390536 5.255017 7.592236 6.868245 6.498564 3.408912 8.995856 3.127775 3.799734 2.589820 0.000000 6.923248 6.812996 11.511718 5.053352 4.088552 4.987342 4.935970 6.369341 2.609953 6.218295 2.170058 8.234653 3.482273 1.092399 9.286748 8.903982 10.120816 10.406099 8.442015 11.229217 11.298519 10.472118 4.694886 4.743507 5.941915 4.945614 4.258759 7.187410 6.721507 6.459062 2.297557 8.215342 3.783390 4.337548 3.782582 1.775072 0.000000 7.320361 6.881437 11.923376 5.834016 4.536983 5.573820 6.121242 7.000643 3.205022 6.527421 2.154544 8.458649 2.791241 1.096651 9.590891 9.197644 10.485995 10.779015 8.694710 11.645074 11.922185 11.254706 4.782299 5.521387 7.170788 6.166729 5.601319 7.931896 7.087970 7.127804 3.408631 8.207570 2.590439 3.800331 3.130940 1.756661 1.775181 0.000000 2.518343 3.082923 2.810858 4.582009 5.264487 4.024415 5.457602 4.247209 6.585217 2.956178 7.700466 2.176511 8.010623 9.002963 1.092748 3.108744 3.118309 2.142538 4.440238 4.468487 4.999190 4.688098 5.306883 4.429616 5.093470 6.332499 5.947140 3.683272 4.025504 5.262244 6.794974 2.965693 8.502499 7.249646 8.837654 9.769244 9.001992 9.463301 0.000000 3.233208 3.141019 2.757873 5.642767 5.969624 4.924451 6.780022 5.218008 7.304163 3.540200 8.231267 2.206190 8.273496 9.591295 1.090851 3.231061 3.211637 2.157314 4.601123 4.576707 5.565174 5.648516 5.726912 5.460525 6.596806 7.606615 7.260208 4.886475 4.643815 6.202185 7.695801 2.386303 8.600678 7.420054 9.138199 10.375545 9.745936 9.901982 1.767243 0.000000 3.242835 4.724517 5.508725 6.565507 6.213762 5.064959 7.376916 7.256065 6.756352 4.229091 7.534128 2.833669 8.012968 8.354784 4.217057 2.127821 3.278430 4.352461 1.095304 3.987789 4.768155 4.930428 6.388664 4.789606 7.493429 8.402882 7.136333 7.290340 6.995602 8.310291 6.769098 2.723932 7.936885 7.674715 9.098760 9.410054 8.254941 8.288048 4.930667 4.788833 0.000000 3.971934 5.894785 5.131811 7.363475 7.305460 5.959112 7.927426 8.042270 7.858552 5.230232 8.789688 3.523414 9.441683 9.545747 4.561495 2.148926 2.729901 4.142352 1.090050 2.810758 3.280204 3.569392 7.639353 5.503433 7.826464 9.009929 7.645717 7.861624 7.939442 9.114038 7.682876 3.866820 9.464433 9.122675 10.505795 10.603485 9.282827 9.568482 5.191532 5.339547 1.783143 0.000000 2.698036 4.748640 5.450265 5.757482 5.667179 4.336984 6.265890 6.607704 6.144807 3.867029 7.126313 2.906498 7.887802 7.874985 4.194133 2.121990 3.222596 4.301776 1.095019 3.891624 4.128458 3.844983 6.118044 3.777907 6.264011 7.337746 5.923940 6.532860 6.609974 7.642042 5.921087 3.351472 7.997250 7.629134 8.927386 8.918068 7.580781 7.982466 4.564915 5.060524 1.756592 1.774138 0.000000 5.510558 7.027548 2.666922 8.814962 9.230888 7.780547 9.432061 8.887060 10.228265 6.714227 11.306767 4.441390 11.770822 12.353769 4.147172 3.375540 2.122421 2.700608 4.176645 1.095746 2.128045 3.256764 9.396346 7.656500 8.981517 10.467380 9.528529 8.323157 8.701417 9.940545 10.188881 5.013783 11.975654 11.168241 12.763634 13.317513 12.174904 12.560011 4.778375 4.685573 4.872611 3.827102 4.937981 0.000000 5.144274 6.879716 3.935886 8.645326 8.837086 7.406173 9.250956 8.991278 9.641169 6.432109 10.647311 4.203620 11.183333 11.557506 4.526658 2.793053 2.137655 3.423755 2.970740 1.095851 2.128337 3.207091 9.063782 7.127921 8.943942 10.328713 9.166329 8.589236 8.820381 10.077493 9.539736 4.647567 11.274604 10.702608 12.226572 12.579489 11.339611 11.652082 5.254686 5.173162 3.611326 2.324655 3.808457 1.748585 0.000000 6.296164 8.270503 4.500890 9.333539 9.852698 8.326026 9.586668 9.668388 10.633131 7.620386 11.795530 5.702744 12.537600 12.638907 5.696413 4.392677 3.493393 4.404374 4.638893 2.195505 1.088185 2.091529 10.271377 7.900291 9.035917 10.645833 9.484890 9.051605 9.742322 10.688367 10.338441 6.476308 12.788045 12.097729 13.521895 13.620082 12.249957 12.887138 6.029439 6.525536 5.583325 3.965150 5.018408 2.475297 2.528696 0.000000 5.589268 7.704275 5.030874 7.939248 8.652096 7.141511 7.869133 8.402003 9.327892 6.816774 10.581591 5.554047 11.511888 11.337982 5.614951 4.532969 4.031783 4.735755 4.733825 3.518460 2.106581 1.084920 9.265304 6.573393 7.216416 8.886643 7.705155 7.741189 8.726255 9.330691 8.873001 6.536289 11.908564 11.162181 12.414326 12.251789 10.823037 11.734184 5.543339 6.640682 5.825269 4.391742 4.583598 4.142216 4.104319 2.421650 0.000000 3.772303 5.860057 3.880715 6.351747 7.001807 5.470547 6.518320 6.774481 7.800288 5.007593 9.040970 3.750698 9.859950 9.927832 3.883605 2.920154 2.641155 3.270809 3.396170 2.823526 2.119225 1.085704 7.530577 5.029301 5.968718 7.573549 6.450502 6.184912 6.999117 7.764119 7.483554 4.770452 10.255563 9.441143 10.778120 10.844220 9.532966 10.320325 3.824069 4.949243 4.469486 3.434269 3.249760 3.623401 3.539164 3.074301 1.849964 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,.1738,-.2359;.7526,-1.12,-1.5576;-4.6354,-1.9753,-.5146;2.4968,-1.2261,1.1003;3.1492,-.3369,.0701;1.6737,-.1156,.4275;2.7867,-1.0246,2.5756;2.2468,-2.6761,.7352;4.1373,.7123,.4056;.6307,-.4228,-.5637;5.2356,1.0373,-.2956;-1.6667,-.0454,-1.1313;5.6727,.3765,-1.5768;6.1527,2.1378,.1751;-2.3035,-1.4273,-.9714;-2.7449,.9396,-.7452;-3.9234,.3233,-.5112;-3.7531,-1.1292,-.6418;-2.4433,2.3922,-.6755;-5.232,.9439,-.1334;-5.4047,1.2085,1.3445;-4.4826,1.044,2.2916;3.2759,-.8204,-.8916;1.4443,.7292,1.0646;1.9788,-1.453,3.1766;3.7155,-1.5367,2.8477;2.8862,.0273,2.8461;1.3737,-3.0626,1.271;2.0831,-2.8152,-.3331;3.1133,-3.2775,1.0279;3.9388,1.2711,1.3165;-1.3262,.1417,-2.152;5.7472,1.1203,-2.3788;5.0064,-.4182,-1.9122;6.6754,-.0504,-1.4566;7.1674,1.7539,.335;5.8062,2.5929,1.1058;6.2346,2.9243,-.5848;-1.8492,-1.9757,-.1425;-2.2325,-2.0472,-1.8662;-1.9871,2.7286,-1.6127;-3.333,2.9883,-.4722;-1.7096,2.5798,.1155;-6.045,.2881,-.4641;-5.371,1.888,-.6722;-6.3907,1.5768,1.6208;-4.7028,1.269,3.3298;-3.4836,.6823,2.0682; 0.5452591 0.1120561 0.1085800 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 -965.639831032434 -965.639831032 1 9.613205419673e+02 -5.794875905004e+03 2.094123925338e+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. PT923.700S 2024-10-10T11:08:30.000 -19.17643 -19.12179 -19.12164 -10.31334 -10.26714 -10.24442 -10.20862 -10.19877 -10.18735 -10.18614 -10.18422 -10.17846 -10.17796 -10.17792 -10.17588 -10.16824 -10.16098 -10.15946 -10.15647 -10.15558 -10.15500 -10.15494 -1.11598 -1.04998 -1.03004 -0.88521 -0.87325 -0.80658 -0.80270 -0.76092 -0.74725 -0.73336 -0.71004 -0.69025 -0.68625 -0.68046 -0.67351 -0.63164 -0.57890 -0.56634 -0.56182 -0.55249 -0.53583 -0.51307 -0.50262 -0.49466 -0.48081 -0.47451 -0.46694 -0.46551 -0.46183 -0.44899 -0.44453 -0.42983 -0.42752 -0.42545 -0.41602 -0.41426 -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 -0.32769 -0.32141 -0.31965 -0.29761 -0.28222 -0.27055 -0.26713 -0.26364 -0.22741 -0.06237 -0.01801 0.00079 0.00410 0.01105 0.01401 0.01928 0.02146 0.02418 0.02926 0.03325 0.03778 0.04288 0.04385 0.04574 0.05081 0.05300 0.05451 0.05781 0.06164 0.06378 0.06633 0.07050 0.07567 0.07666 0.08086 0.08223 0.08516 0.08966 0.09122 0.09240 0.09538 0.10028 0.10217 0.10879 0.11204 0.11323 0.11828 0.12062 0.12567 0.12793 0.13191 0.13288 0.13357 0.13752 0.13793 0.13965 0.14160 0.14615 0.14699 0.15022 0.15511 0.15709 0.16193 0.16391 0.17076 0.17266 0.17708 0.18048 0.18124 0.18644 0.18700 0.18741 0.19526 0.19773 0.19889 0.19983 0.20112 0.20391 0.20699 0.20906 0.21211 0.21570 0.21759 0.21858 0.22110 0.22278 0.22518 0.22870 0.23274 0.23533 0.23857 0.23971 0.24262 0.24485 0.24638 0.25086 0.25264 0.25393 0.25688 0.26084 0.26135 0.26651 0.26968 0.27118 0.27350 0.27805 0.27880 0.28251 0.28461 0.28577 0.28857 0.29431 0.29556 0.30071 0.30491 0.30833 0.30909 0.31200 0.31790 0.31946 0.32213 0.32940 0.33021 0.33592 0.33784 0.34431 0.35291 0.35537 0.35775 0.35957 0.36552 0.36765 0.37200 0.37714 0.38258 0.39045 0.39391 0.39897 0.40382 0.40495 0.41286 0.42477 0.42908 0.43526 0.43740 0.44351 0.45200 0.46198 0.46453 0.46565 0.47333 0.48142 0.48331 0.49438 0.50353 0.50773 0.51259 0.52083 0.52882 0.53076 0.53431 0.54585 0.54833 0.55145 0.55897 0.56594 0.57007 0.57458 0.57944 0.58397 0.59110 0.59619 0.60219 0.60949 0.61260 0.62001 0.62487 0.62966 0.63079 0.63485 0.63812 0.64260 0.64860 0.65402 0.65815 0.66038 0.66721 0.66934 0.67077 0.67443 0.67999 0.68213 0.68841 0.69295 0.69398 0.69715 0.70259 0.70365 0.70753 0.71723 0.71991 0.72233 0.72476 0.73240 0.73462 0.73802 0.73896 0.74479 0.74730 0.75208 0.75225 0.75785 0.76488 0.76717 0.77346 0.77802 0.79408 0.79676 0.80563 0.80736 0.81380 0.82167 0.83130 0.83476 0.84044 0.84777 0.85256 0.86373 0.87888 0.88308 0.89132 0.89561 0.91397 0.92470 0.93800 0.94691 0.94705 0.95442 0.97047 0.98661 0.98956 1.00462 1.01086 1.02151 1.03335 1.04413 1.05437 1.07299 1.09095 1.09474 1.09599 1.10226 1.11331 1.13038 1.14245 1.14697 1.15384 1.15883 1.16687 1.17007 1.18078 1.18506 1.20816 1.21908 1.23808 1.25129 1.26187 1.27455 1.28087 1.30234 1.32246 1.32356 1.33107 1.33902 1.35563 1.36357 1.37675 1.39584 1.40572 1.40787 1.41534 1.42386 1.43463 1.43930 1.45027 1.46104 1.46293 1.46804 1.46859 1.47334 1.47724 1.47791 1.48461 1.49811 1.50391 1.50692 1.51428 1.52051 1.52547 1.53092 1.53186 1.54682 1.55816 1.56741 1.57769 1.58124 1.58690 1.58897 1.59535 1.59843 1.61320 1.62073 1.62253 1.63004 1.63653 1.64418 1.64816 1.65407 1.65694 1.66505 1.67450 1.67791 1.68195 1.69275 1.69634 1.70355 1.70441 1.71782 1.72188 1.72330 1.72984 1.73711 1.74387 1.75091 1.76095 1.76454 1.76648 1.77297 1.78377 1.78762 1.80139 1.81134 1.81829 1.82704 1.83118 1.83464 1.85171 1.85914 1.86069 1.87535 1.88228 1.89195 1.90200 1.90265 1.91229 1.92355 1.92804 1.94285 1.95375 1.96506 1.97396 1.98192 2.00649 2.01081 2.02069 2.02450 2.04360 2.04761 2.05380 2.06363 2.08147 2.08828 2.09604 2.11117 2.11399 2.12107 2.13031 2.14447 2.15113 2.15638 2.17248 2.17918 2.18161 2.19081 2.19681 2.21352 2.22229 2.23562 2.24088 2.25608 2.27825 2.29399 2.30192 2.31277 2.32581 2.34894 2.35100 2.37150 2.38105 2.39463 2.40221 2.42285 2.43463 2.44191 2.45177 2.45891 2.47141 2.47476 2.48675 2.49063 2.50523 2.51153 2.51614 2.52297 2.53271 2.54036 2.54184 2.55099 2.55383 2.55806 2.56338 2.56779 2.57663 2.57989 2.59225 2.59620 2.60892 2.61307 2.62125 2.63420 2.63887 2.64765 2.65789 2.66719 2.67219 2.67385 2.68383 2.69423 2.70961 2.72730 2.73149 2.73620 2.74531 2.75707 2.76104 2.77165 2.77522 2.78138 2.78472 2.79862 2.82388 2.82993 2.84288 2.85446 2.85711 2.87176 2.87973 2.88424 2.88934 2.89591 2.90356 2.92255 2.92731 2.94014 2.94814 2.95237 2.97032 2.98087 2.98200 3.00550 3.01641 3.04818 3.06053 3.07594 3.08105 3.09039 3.11205 3.12365 3.12928 3.14051 3.16717 3.17362 3.17467 3.19469 3.20716 3.22218 3.23060 3.24560 3.26410 3.29846 3.31230 3.33755 3.34978 3.36099 3.36844 3.45151 3.49687 3.52925 3.54851 3.58426 3.62146 3.65793 3.66857 3.67907 3.70065 3.76847 3.76932 3.78638 3.80289 3.81037 3.81758 3.83138 3.83607 3.84213 3.84620 3.85476 3.85818 3.87193 3.89036 3.92850 3.99174 4.05068 4.08164 4.14791 4.19640 4.21245 4.26864 4.28201 4.30474 4.31603 4.40732 4.44996 4.53927 4.57339 4.59752 5.07466 5.09013 5.11554 5.21424 5.29310 5.40195 5.65882 5.73301 5.89227 23.65283 23.69778 23.77900 23.80784 23.83221 23.86594 23.87699 23.89267 23.91390 23.94154 23.95302 23.97702 23.98908 23.99686 23.99963 24.01796 24.20064 24.24858 24.27285 49.93234 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 0.096888 -0.350708 -0.452416 0.281035 0.535691 -0.126299 -0.598911 -0.591441 -0.192330 -0.407491 0.151650 -0.485162 -0.775746 -0.646025 -0.120355 0.154453 1.103395 -0.194440 -0.588624 -0.877345 0.041908 -0.502052 0.168895 0.191717 0.163277 0.160492 0.153958 0.159342 0.155833 0.162743 0.139165 0.234541 0.162804 0.152472 0.164575 0.160404 0.150871 0.158497 0.242396 0.223836 0.191395 0.178935 0.197545 0.185253 0.196621 0.165641 0.160598 0.162516 -0.00000 4.0651 5.9586 1.1547 7.3049 -141.5973 -138.3445 -132.4315 -22.4433 5.0889 -6.1194 -4.1395 -0.8867 5.0263 -22.4433 5.0889 -6.1194 146.9794 18.8615 -0.1237 33.9045 138.3234 -13.6639 -6.0273 8.2253 1.2704 4.2062 -11462.4167 -1721.0331 -1263.7146 -590.8130 -125.0500 -101.3026 -33.1619 14.2276 3.4039 -2341.8922 -2102.5488 -486.9741 -35.6369 15.7942 4.2603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-10T00:00:00.000 0 Wavefunction Bioallethrin CONF205 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.639831 RMSD=3.651e-09 Dipole=1.6485558,-2.3476771,-0.1745785 Quadrupole=-3.3010051,-0.8962403,4.1972454,16.3408738,-5.5404886,-3.6045232 PG=C01 [X(C19H26O3)] 0 -0.4174661111 -0.1736445844 0.2400055931 0 0.8094576043 1.2628563358 1.4743059049 0 -4.5508847285 1.918124047 0.1753576518 0 2.6435775422 1.1473241672 -1.1218866828 0 3.2725939556 0.3719638171 0.0097436165 0 1.8139277995 0.0912014262 -0.3738295366 0 2.987727626 0.811813515 -2.5607751015 0 2.3596510273 2.6207289309 -0.9056745847 0 4.2872379945 -0.6864466593 -0.1908516292 0 0.7325684392 0.4723628148 0.5481075394 0 5.3650415834 -0.9235808335 0.5744516204 0 -1.5774605309 0.1092963487 1.0723313603 0 5.7474225375 -0.1361984804 1.8003966405 0 6.3141324306 -2.0470978045 0.2418846094 0 -2.2285547718 1.4581065255 0.7599101245 0 -2.626889151 -0.9271253546 0.7464067607 0 -3.8054777764 -0.3572339682 0.4154282209 0 -3.6611858109 1.1039398197 0.4122133414 0 -2.3016868219 -2.3741625138 0.8259243038 0 -5.0907459729 -1.0343826166 0.0552737776 0 -5.2078569364 -1.4412868428 -1.3955106823 0 -4.2558757464 -1.350882715 -2.3227288862 0 3.3585727924 0.9467943024 0.9244547021 0 1.6193668372 -0.8144010033 -0.9346347715 0 2.1949919805 1.1665365423 -3.226499059 0 3.9177410843 1.3123698097 -2.849478289 0 3.1120636339 -0.2590891495 -2.7259626727 0 1.5001294151 2.9388013449 -1.5046804631 0 2.1567595446 2.8577332093 0.1384700769 0 3.2268357216 3.2071181367 -1.2254163711 0 4.1288044093 -1.3327839319 -1.0503025599 0 -1.2700102004 0.0261489531 2.1170186189 0 5.804839903 -0.798970881 2.6718678416 0 5.0581226814 0.6745904208 2.0359813767 0 6.7473122733 0.2952457525 1.6734550934 0 7.3280123305 -1.6619461073 0.0799191834 0 6.0070168223 -2.5947199997 -0.6520534415 0 6.3810322249 -2.7562085267 1.0757490856 0 -1.7537836258 1.9333323175 -0.1019782353 0 -2.1979636559 2.1613373697 1.5932692445 0 -1.8735467911 -2.6117704987 1.8056841071 0 -3.1748352022 -3.0028263227 0.6509877744 0 -1.5381424898 -2.6227960937 0.0814458207 0 -5.9244385043 -0.3647735509 0.2945208564 0 -5.2345429678 -1.925349829 0.6768762886 0 -6.1781075306 -1.8517678512 -1.6680278871 0 -4.4363559618 -1.6775215619 -3.341446185 0 -3.2707036472 -0.9516675779 -2.101785636 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4175,-.1736,.24;.8095,1.2629,1.4743;-4.5509,1.9181,.1754;2.6436,1.1473,-1.1219;3.2726,.372,.0097;1.8139,.0912,-.3738;2.9877,.8118,-2.5608;2.3597,2.6207,-.9057;4.2872,-.6864,-.1909;.7326,.4724,.5481;5.365,-.9236,.5745;-1.5775,.1093,1.0723;5.7474,-.1362,1.8004;6.3141,-2.0471,.2419;-2.2286,1.4581,.7599;-2.6269,-.9271,.7464;-3.8055,-.3572,.4154;-3.6612,1.1039,.4122;-2.3017,-2.3742,.8259;-5.0907,-1.0344,.0553;-5.2079,-1.4413,-1.3955;-4.2559,-1.3509,-2.3227;3.3586,.9468,.9245;1.6194,-.8144,-.9346;2.195,1.1665,-3.2265;3.9177,1.3124,-2.8495;3.1121,-.2591,-2.726;1.5001,2.9388,-1.5047;2.1568,2.8577,.1385;3.2268,3.2071,-1.2254;4.1288,-1.3328,-1.0503;-1.27,.0261,2.117;5.8048,-.799,2.6719;5.0581,.6746,2.036;6.7473,.2952,1.6735;7.328,-1.6619,.0799;6.007,-2.5947,-.6521;6.381,-2.7562,1.0757;-1.7538,1.9333,-.102;-2.198,2.1613,1.5933;-1.8735,-2.6118,1.8057;-3.1748,-3.0028,.651;-1.5381,-2.6228,.0814;-5.9244,-.3648,.2945;-5.2345,-1.9253,.6769;-6.1781,-1.8518,-1.668;-4.4364,-1.6775,-3.3414;-3.2707,-.9517,-2.1018; 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 CONF205 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 1773.8231854565 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 -0.0480778958 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256629 0.000000 4.633015 5.554270 0.000000 3.601347 3.180811 7.351004 0.000000 3.737279 3.000945 7.976519 1.509116 0.000000 2.329390 2.407767 6.644554 1.537304 1.534165 0.000000 4.517836 4.607622 8.095741 1.517039 2.623392 2.584535 0.000000 4.102863 3.148210 7.029779 1.516009 2.593916 2.641814 2.531010 0.000000 4.752141 4.320589 9.221188 2.632710 1.479856 2.599131 3.090315 3.894095 0.000000 1.354560 1.220096 5.490359 2.626102 2.598393 1.471255 3.855661 3.062084 3.811112 0.000000 5.840518 5.132601 10.322798 3.817405 2.525009 3.813060 4.300333 4.877015 1.342975 4.838301 0.000000 1.455475 2.681355 3.594116 4.869215 4.972033 3.686899 5.876558 5.071553 6.051738 2.396427 7.036551 0.000000 6.359408 5.142683 10.626200 4.452081 3.096683 4.500150 5.247329 5.138138 2.529818 5.204550 1.506362 7.365070 0.000000 6.987435 6.540344 11.566158 5.053432 3.893161 5.020286 5.205117 6.224421 2.479301 6.131502 1.507868 8.222951 2.530149 0.000000 2.492580 3.126980 2.438552 5.232152 5.657304 4.415366 6.217254 5.017718 6.925216 3.128067 7.960498 1.529974 8.200039 9.248368 0.000000 2.388666 4.139364 3.481853 5.964200 6.085574 4.691777 6.744278 6.338945 6.981514 3.644701 7.993781 1.510529 8.477355 9.025007 2.418302 0.000000 3.397514 5.004352 2.406350 6.798334 7.127090 5.692253 7.508135 6.972976 8.122069 4.615160 9.189367 2.369226 9.655304 10.261202 2.429159 1.350331 0.000000 3.490501 4.597820 1.229049 6.488866 6.983915 5.623199 7.289173 6.347279 8.169860 4.440995 9.252564 2.401454 9.590980 10.462553 1.516166 2.303623 1.468284 0.000000 2.955650 4.829858 4.889361 6.375773 6.267373 4.945272 7.042591 7.048081 6.877220 4.169723 7.806802 2.598613 8.411078 8.641783 3.833535 1.485260 2.549097 3.757205 0.000000 4.755475 6.488710 3.003859 8.121903 8.480881 7.008965 8.689873 8.354141 9.387663 6.035243 10.469256 3.832177 11.014449 11.451274 3.860201 2.561203 1.496715 2.596819 3.188693 0.000000 5.218206 7.194186 3.766282 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3.083521 0.000000 5.526950 5.325316 9.013001 2.152976 3.078267 3.470752 1.094911 2.813862 3.346654 4.732285 4.337908 6.857494 5.202636 5.156088 7.129227 7.796019 8.549579 8.253618 8.110511 9.751803 9.642260 8.612688 3.832608 3.670464 1.769541 0.000000 4.611057 5.025989 8.478130 2.184156 2.812132 2.709315 1.090678 3.488972 2.826740 4.112974 4.050950 6.046022 5.239098 4.717874 6.604716 6.740861 7.598049 7.588340 6.811617 8.696116 8.508159 7.459299 3.852333 2.396950 1.767474 1.770270 0.000000 4.050731 3.487145 6.362317 2.159490 3.467530 3.079954 2.802207 1.094877 4.757788 3.299456 5.846224 4.911074 6.198279 7.147329 4.606942 6.086466 6.534534 5.803479 6.936361 7.852343 8.012127 7.225108 3.650014 3.798118 2.566791 3.209144 3.783697 0.000000 3.978215 2.478571 6.773235 2.179677 2.727766 2.834375 3.487437 1.089759 4.148325 2.808223 4.978101 4.729736 4.961702 6.430537 4.645011 6.130093 6.779454 6.082698 6.908189 8.226896 8.664424 8.055547 2.390359 3.863278 3.766248 3.796978 4.339604 1.771349 0.000000 5.182466 4.112465 8.007285 2.143282 3.092865 3.525684 2.752788 1.094576 4.165888 4.104344 4.987396 6.160958 5.165914 6.268266 6.063155 7.432775 8.052975 7.385799 8.119314 9.424047 9.632271 8.830087 3.122237 4.340637 3.038586 2.589401 3.778810 1.769604 1.768423 0.000000 4.865909 4.912134 9.349206 2.891705 2.182420 2.800715 2.860574 4.333715 1.086972 4.165080 2.082200 6.256727 3.489732 2.637357 7.175093 7.002294 8.127293 8.292197 6.779079 9.290396 9.343671 8.480699 3.112780 2.565030 3.836934 3.205997 2.234820 5.036153 4.781483 4.631946 0.000000 2.071214 2.503340 4.256026 5.202279 5.019507 3.964748 6.373959 5.389152 6.059461 2.582810 6.877893 1.092159 7.026448 8.082926 2.193411 2.151378 3.077497 3.128213 2.914237 4.469177 5.477031 5.524759 4.867605 4.285745 6.469923 7.296110 6.537461 5.410538 4.865724 6.442985 6.405140 0.000000 6.709849 5.535262 10.993462 5.307939 3.856198 5.098633 6.157215 6.030131 3.242058 5.643987 2.146650 7.608011 1.096369 2.778852 8.560690 8.649733 9.881541 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6.729087 5.390536 5.255017 7.592236 6.868245 6.498564 3.408912 8.995856 3.127775 3.799734 2.589820 0.000000 6.923248 6.812996 11.511718 5.053352 4.088552 4.987342 4.935970 6.369341 2.609953 6.218295 2.170058 8.234653 3.482273 1.092399 9.286748 8.903982 10.120816 10.406099 8.442015 11.229217 11.298519 10.472118 4.694886 4.743507 5.941915 4.945614 4.258759 7.187410 6.721507 6.459062 2.297557 8.215342 3.783390 4.337548 3.782582 1.775072 0.000000 7.320361 6.881437 11.923376 5.834016 4.536983 5.573820 6.121242 7.000643 3.205022 6.527421 2.154544 8.458649 2.791241 1.096651 9.590891 9.197644 10.485995 10.779015 8.694710 11.645074 11.922185 11.254706 4.782299 5.521387 7.170788 6.166729 5.601319 7.931896 7.087970 7.127804 3.408631 8.207570 2.590439 3.800331 3.130940 1.756661 1.775181 0.000000 2.518343 3.082923 2.810858 4.582009 5.264487 4.024415 5.457602 4.247209 6.585217 2.956178 7.700466 2.176511 8.010623 9.002963 1.092748 3.108744 3.118309 2.142538 4.440238 4.468487 4.999190 4.688098 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10.581591 5.554047 11.511888 11.337982 5.614951 4.532969 4.031783 4.735755 4.733825 3.518460 2.106581 1.084920 9.265304 6.573393 7.216416 8.886643 7.705155 7.741189 8.726255 9.330691 8.873001 6.536289 11.908564 11.162181 12.414326 12.251789 10.823037 11.734184 5.543339 6.640682 5.825269 4.391742 4.583598 4.142216 4.104319 2.421650 0.000000 3.772303 5.860057 3.880715 6.351747 7.001807 5.470547 6.518320 6.774481 7.800288 5.007593 9.040970 3.750698 9.859950 9.927832 3.883605 2.920154 2.641155 3.270809 3.396170 2.823526 2.119225 1.085704 7.530577 5.029301 5.968718 7.573549 6.450502 6.184912 6.999117 7.764119 7.483554 4.770452 10.255563 9.441143 10.778120 10.844220 9.532966 10.320325 3.824069 4.949243 4.469486 3.434269 3.249760 3.623401 3.539164 3.074301 1.849964 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,.1738,-.2359;.7526,-1.12,-1.5576;-4.6354,-1.9753,-.5146;2.4968,-1.2261,1.1003;3.1492,-.3369,.0701;1.6737,-.1156,.4275;2.7867,-1.0246,2.5756;2.2468,-2.6761,.7352;4.1373,.7123,.4056;.6307,-.4228,-.5637;5.2356,1.0373,-.2956;-1.6667,-.0454,-1.1313;5.6727,.3765,-1.5768;6.1527,2.1378,.1751;-2.3035,-1.4273,-.9714;-2.7449,.9396,-.7452;-3.9234,.3233,-.5112;-3.7531,-1.1292,-.6418;-2.4433,2.3922,-.6755;-5.232,.9439,-.1334;-5.4047,1.2085,1.3445;-4.4826,1.044,2.2916;3.2759,-.8204,-.8916;1.4443,.7292,1.0646;1.9788,-1.453,3.1766;3.7155,-1.5367,2.8477;2.8862,.0273,2.8461;1.3737,-3.0626,1.271;2.0831,-2.8152,-.3331;3.1133,-3.2775,1.0279;3.9388,1.2711,1.3165;-1.3262,.1417,-2.152;5.7472,1.1203,-2.3788;5.0064,-.4182,-1.9122;6.6754,-.0504,-1.4566;7.1674,1.7539,.335;5.8062,2.5929,1.1058;6.2346,2.9243,-.5848;-1.8492,-1.9757,-.1425;-2.2325,-2.0472,-1.8662;-1.9871,2.7286,-1.6127;-3.333,2.9883,-.4722;-1.7096,2.5798,.1155;-6.045,.2881,-.4641;-5.371,1.888,-.6722;-6.3907,1.5768,1.6208;-4.7028,1.269,3.3298;-3.4836,.6823,2.0682; 0.5452591 0.1120561 0.1085800 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 -965.639831032432 -965.639831032 1 9.613205419673e+02 -5.794875905004e+03 2.094123925338e+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 0.12977 79 83 -0.17050 80 83 0.52941 81 83 -0.40442 -965.490010943 2 Singlet-A 4.1072 301.87 0.0166 0.000 82 83 0.70642 3 Singlet-A 4.7165 262.87 0.0048 0.000 79 83 -0.21134 80 83 0.35806 81 83 0.57022 4 Singlet-A 4.9880 248.57 0.1714 0.000 82 84 0.69707 5 Singlet-A 5.2952 234.14 0.3401 0.000 77 83 -0.12477 79 83 0.63056 80 83 0.24827 6 Singlet-A 5.4349 228.13 0.0126 0.000 78 83 0.68401 80 83 -0.13991 7 Singlet-A 5.6122 220.92 0.0174 0.000 82 85 -0.23215 82 86 0.50398 82 87 0.39725 82 88 -0.11077 82 89 0.11059 8 Singlet-A 5.7571 215.36 0.0425 0.000 77 83 0.57820 77 84 0.27995 79 84 -0.19119 9 Singlet-A 5.7963 213.90 0.0324 0.000 77 83 -0.36714 77 84 0.41822 78 84 -0.17625 79 84 -0.32421 81 84 -0.16071 10 Singlet-A 5.8843 210.70 0.0163 0.000 82 85 0.64241 82 87 0.20414 82 88 -0.15359 PT31766.700S 2024-10-10T13:21:03.000 -19.17643 -19.12179 -19.12164 -10.31334 -10.26714 -10.24442 -10.20862 -10.19877 -10.18735 -10.18614 -10.18422 -10.17846 -10.17796 -10.17792 -10.17588 -10.16824 -10.16098 -10.15946 -10.15647 -10.15558 -10.15500 -10.15494 -1.11598 -1.04998 -1.03004 -0.88521 -0.87325 -0.80658 -0.80270 -0.76092 -0.74725 -0.73336 -0.71004 -0.69025 -0.68625 -0.68046 -0.67351 -0.63164 -0.57890 -0.56634 -0.56182 -0.55249 -0.53583 -0.51307 -0.50262 -0.49466 -0.48081 -0.47451 -0.46694 -0.46551 -0.46183 -0.44899 -0.44453 -0.42983 -0.42752 -0.42545 -0.41602 -0.41426 -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 -0.32769 -0.32141 -0.31965 -0.29761 -0.28222 -0.27055 -0.26713 -0.26364 -0.22741 -0.06237 -0.01801 0.00079 0.00410 0.01105 0.01401 0.01928 0.02146 0.02418 0.02926 0.03325 0.03778 0.04288 0.04385 0.04574 0.05081 0.05300 0.05451 0.05781 0.06164 0.06378 0.06633 0.07050 0.07567 0.07666 0.08086 0.08223 0.08516 0.08966 0.09122 0.09240 0.09538 0.10028 0.10217 0.10879 0.11204 0.11323 0.11828 0.12062 0.12567 0.12793 0.13191 0.13288 0.13357 0.13752 0.13793 0.13965 0.14160 0.14615 0.14699 0.15022 0.15511 0.15709 0.16193 0.16391 0.17076 0.17266 0.17708 0.18048 0.18124 0.18644 0.18700 0.18741 0.19526 0.19773 0.19889 0.19983 0.20112 0.20391 0.20699 0.20906 0.21211 0.21570 0.21759 0.21858 0.22110 0.22278 0.22518 0.22870 0.23274 0.23533 0.23857 0.23971 0.24262 0.24485 0.24638 0.25086 0.25264 0.25393 0.25688 0.26084 0.26135 0.26651 0.26968 0.27118 0.27350 0.27805 0.27880 0.28251 0.28461 0.28577 0.28857 0.29431 0.29556 0.30071 0.30491 0.30833 0.30909 0.31200 0.31790 0.31946 0.32213 0.32940 0.33021 0.33592 0.33784 0.34431 0.35291 0.35537 0.35775 0.35957 0.36552 0.36765 0.37200 0.37714 0.38258 0.39045 0.39391 0.39897 0.40382 0.40495 0.41286 0.42477 0.42908 0.43526 0.43740 0.44351 0.45200 0.46198 0.46453 0.46565 0.47333 0.48142 0.48331 0.49438 0.50353 0.50773 0.51259 0.52083 0.52882 0.53076 0.53431 0.54585 0.54833 0.55145 0.55897 0.56594 0.57007 0.57458 0.57944 0.58397 0.59110 0.59619 0.60219 0.60949 0.61260 0.62001 0.62487 0.62966 0.63079 0.63485 0.63812 0.64260 0.64860 0.65402 0.65815 0.66038 0.66721 0.66934 0.67077 0.67443 0.67999 0.68213 0.68841 0.69295 0.69398 0.69715 0.70259 0.70365 0.70753 0.71723 0.71991 0.72233 0.72476 0.73240 0.73462 0.73802 0.73896 0.74479 0.74730 0.75208 0.75225 0.75785 0.76488 0.76717 0.77346 0.77802 0.79408 0.79676 0.80563 0.80736 0.81380 0.82167 0.83130 0.83476 0.84044 0.84777 0.85256 0.86373 0.87888 0.88308 0.89132 0.89561 0.91397 0.92470 0.93800 0.94691 0.94705 0.95442 0.97047 0.98661 0.98956 1.00462 1.01086 1.02151 1.03335 1.04413 1.05437 1.07299 1.09095 1.09474 1.09599 1.10226 1.11331 1.13038 1.14245 1.14697 1.15384 1.15883 1.16687 1.17007 1.18078 1.18506 1.20816 1.21908 1.23808 1.25129 1.26187 1.27455 1.28087 1.30234 1.32246 1.32356 1.33107 1.33902 1.35563 1.36357 1.37675 1.39584 1.40572 1.40787 1.41534 1.42386 1.43463 1.43930 1.45027 1.46104 1.46293 1.46804 1.46859 1.47334 1.47724 1.47791 1.48461 1.49811 1.50391 1.50692 1.51428 1.52051 1.52547 1.53092 1.53186 1.54682 1.55816 1.56741 1.57769 1.58124 1.58690 1.58897 1.59535 1.59843 1.61320 1.62073 1.62253 1.63004 1.63653 1.64418 1.64816 1.65407 1.65694 1.66505 1.67450 1.67791 1.68195 1.69275 1.69634 1.70355 1.70441 1.71782 1.72188 1.72330 1.72984 1.73711 1.74387 1.75091 1.76095 1.76454 1.76648 1.77297 1.78377 1.78762 1.80139 1.81134 1.81829 1.82704 1.83118 1.83464 1.85171 1.85914 1.86069 1.87535 1.88228 1.89195 1.90200 1.90265 1.91229 1.92355 1.92804 1.94285 1.95375 1.96506 1.97396 1.98192 2.00649 2.01081 2.02069 2.02450 2.04360 2.04761 2.05380 2.06363 2.08147 2.08828 2.09604 2.11117 2.11399 2.12107 2.13031 2.14447 2.15113 2.15638 2.17248 2.17918 2.18161 2.19081 2.19681 2.21352 2.22229 2.23562 2.24088 2.25608 2.27825 2.29399 2.30192 2.31277 2.32581 2.34894 2.35100 2.37150 2.38105 2.39463 2.40221 2.42285 2.43463 2.44191 2.45177 2.45891 2.47141 2.47476 2.48675 2.49063 2.50523 2.51153 2.51614 2.52297 2.53271 2.54036 2.54184 2.55099 2.55383 2.55806 2.56338 2.56779 2.57663 2.57989 2.59225 2.59620 2.60892 2.61307 2.62125 2.63420 2.63887 2.64765 2.65789 2.66719 2.67219 2.67385 2.68383 2.69423 2.70961 2.72730 2.73149 2.73620 2.74531 2.75707 2.76104 2.77165 2.77522 2.78138 2.78472 2.79862 2.82388 2.82993 2.84288 2.85446 2.85711 2.87176 2.87973 2.88424 2.88934 2.89591 2.90356 2.92255 2.92731 2.94014 2.94814 2.95237 2.97032 2.98087 2.98200 3.00550 3.01641 3.04818 3.06053 3.07594 3.08105 3.09039 3.11205 3.12365 3.12928 3.14051 3.16717 3.17362 3.17467 3.19469 3.20716 3.22218 3.23060 3.24560 3.26410 3.29846 3.31230 3.33755 3.34978 3.36099 3.36844 3.45151 3.49687 3.52925 3.54851 3.58426 3.62146 3.65793 3.66857 3.67907 3.70065 3.76847 3.76932 3.78638 3.80289 3.81037 3.81758 3.83138 3.83607 3.84213 3.84620 3.85476 3.85818 3.87193 3.89036 3.92850 3.99174 4.05068 4.08164 4.14791 4.19640 4.21245 4.26864 4.28201 4.30474 4.31603 4.40732 4.44996 4.53927 4.57339 4.59752 5.07466 5.09013 5.11554 5.21424 5.29310 5.40195 5.65882 5.73301 5.89227 23.65283 23.69778 23.77900 23.80784 23.83221 23.86594 23.87699 23.89267 23.91390 23.94154 23.95302 23.97702 23.98908 23.99686 23.99963 24.01796 24.20064 24.24858 24.27285 49.93234 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 0.096888 -0.350708 -0.452416 0.281035 0.535691 -0.126299 -0.598911 -0.591441 -0.192330 -0.407491 0.151650 -0.485162 -0.775746 -0.646025 -0.120355 0.154453 1.103395 -0.194440 -0.588624 -0.877345 0.041908 -0.502052 0.168895 0.191717 0.163277 0.160492 0.153958 0.159342 0.155833 0.162743 0.139165 0.234541 0.162804 0.152472 0.164575 0.160404 0.150871 0.158497 0.242396 0.223836 0.191395 0.178935 0.197545 0.185253 0.196621 0.165641 0.160598 0.162516 -0.00000 4.0651 5.9586 1.1547 7.3049 -141.5973 -138.3445 -132.4315 -22.4433 5.0889 -6.1194 -4.1395 -0.8867 5.0263 -22.4433 5.0889 -6.1194 146.9794 18.8615 -0.1237 33.9045 138.3234 -13.6639 -6.0273 8.2253 1.2704 4.2062 -11462.4167 -1721.0331 -1263.7146 -590.8130 -125.0500 -101.3026 -33.1619 14.2276 3.4039 -2341.8922 -2102.5488 -486.9741 -35.6369 15.7942 4.2603 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-10T00:00:00.000 0 Electronicspectrum Bioallethrin CONF205 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.639831 RMSD=3.270e-09 PG=C01 [X(C19H26O3)] 0 -0.4174661111 -0.1736445844 0.2400055931 0 0.8094576043 1.2628563358 1.4743059049 0 -4.5508847285 1.918124047 0.1753576518 0 2.6435775422 1.1473241672 -1.1218866828 0 3.2725939556 0.3719638171 0.0097436165 0 1.8139277995 0.0912014262 -0.3738295366 0 2.987727626 0.811813515 -2.5607751015 0 2.3596510273 2.6207289309 -0.9056745847 0 4.2872379945 -0.6864466593 -0.1908516292 0 0.7325684392 0.4723628148 0.5481075394 0 5.3650415834 -0.9235808335 0.5744516204 0 -1.5774605309 0.1092963487 1.0723313603 0 5.7474225375 -0.1361984804 1.8003966405 0 6.3141324306 -2.0470978045 0.2418846094 0 -2.2285547718 1.4581065255 0.7599101245 0 -2.626889151 -0.9271253546 0.7464067607 0 -3.8054777764 -0.3572339682 0.4154282209 0 -3.6611858109 1.1039398197 0.4122133414 0 -2.3016868219 -2.3741625138 0.8259243038 0 -5.0907459729 -1.0343826166 0.0552737776 0 -5.2078569364 -1.4412868428 -1.3955106823 0 -4.2558757464 -1.350882715 -2.3227288862 0 3.3585727924 0.9467943024 0.9244547021 0 1.6193668372 -0.8144010033 -0.9346347715 0 2.1949919805 1.1665365423 -3.226499059 0 3.9177410843 1.3123698097 -2.849478289 0 3.1120636339 -0.2590891495 -2.7259626727 0 1.5001294151 2.9388013449 -1.5046804631 0 2.1567595446 2.8577332093 0.1384700769 0 3.2268357216 3.2071181367 -1.2254163711 0 4.1288044093 -1.3327839319 -1.0503025599 0 -1.2700102004 0.0261489531 2.1170186189 0 5.804839903 -0.798970881 2.6718678416 0 5.0581226814 0.6745904208 2.0359813767 0 6.7473122733 0.2952457525 1.6734550934 0 7.3280123305 -1.6619461073 0.0799191834 0 6.0070168223 -2.5947199997 -0.6520534415 0 6.3810322249 -2.7562085267 1.0757490856 0 -1.7537836258 1.9333323175 -0.1019782353 0 -2.1979636559 2.1613373697 1.5932692445 0 -1.8735467911 -2.6117704987 1.8056841071 0 -3.1748352022 -3.0028263227 0.6509877744 0 -1.5381424898 -2.6227960937 0.0814458207 0 -5.9244385043 -0.3647735509 0.2945208564 0 -5.2345429678 -1.925349829 0.6768762886 0 -6.1781075306 -1.8517678512 -1.6680278871 0 -4.4363559618 -1.6775215619 -3.341446185 0 -3.2707036472 -0.9516675779 -2.101785636 Gaussian 16 10-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 276.20149999999984 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;3;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48/rA:48nO0O0O0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4175,-.1736,.24;.8095,1.2629,1.4743;-4.5509,1.9181,.1754;2.6436,1.1473,-1.1219;3.2726,.372,.0097;1.8139,.0912,-.3738;2.9877,.8118,-2.5608;2.3597,2.6207,-.9057;4.2872,-.6864,-.1909;.7326,.4724,.5481;5.365,-.9236,.5745;-1.5775,.1093,1.0723;5.7474,-.1362,1.8004;6.3141,-2.0471,.2419;-2.2286,1.4581,.7599;-2.6269,-.9271,.7464;-3.8055,-.3572,.4154;-3.6612,1.1039,.4122;-2.3017,-2.3742,.8259;-5.0907,-1.0344,.0553;-5.2079,-1.4413,-1.3955;-4.2559,-1.3509,-2.3227;3.3586,.9468,.9245;1.6194,-.8144,-.9346;2.195,1.1665,-3.2265;3.9177,1.3124,-2.8495;3.1121,-.2591,-2.726;1.5001,2.9388,-1.5047;2.1568,2.8577,.1385;3.2268,3.2071,-1.2254;4.1288,-1.3328,-1.0503;-1.27,.0261,2.117;5.8048,-.799,2.6719;5.0581,.6746,2.036;6.7473,.2952,1.6735;7.328,-1.6619,.0799;6.007,-2.5947,-.6521;6.381,-2.7562,1.0757;-1.7538,1.9333,-.102;-2.198,2.1613,1.5933;-1.8735,-2.6118,1.8057;-3.1748,-3.0028,.651;-1.5381,-2.6228,.0814;-5.9244,-.3648,.2945;-5.2345,-1.9253,.6769;-6.1781,-1.8518,-1.668;-4.4364,-1.6775,-3.3414;-3.2707,-.9517,-2.1018; 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 CONF205 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 1773.8231854565 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 -0.0480778958 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.256629 0.000000 4.633015 5.554270 0.000000 3.601347 3.180811 7.351004 0.000000 3.737279 3.000945 7.976519 1.509116 0.000000 2.329390 2.407767 6.644554 1.537304 1.534165 0.000000 4.517836 4.607622 8.095741 1.517039 2.623392 2.584535 0.000000 4.102863 3.148210 7.029779 1.516009 2.593916 2.641814 2.531010 0.000000 4.752141 4.320589 9.221188 2.632710 1.479856 2.599131 3.090315 3.894095 0.000000 1.354560 1.220096 5.490359 2.626102 2.598393 1.471255 3.855661 3.062084 3.811112 0.000000 5.840518 5.132601 10.322798 3.817405 2.525009 3.813060 4.300333 4.877015 1.342975 4.838301 0.000000 1.455475 2.681355 3.594116 4.869215 4.972033 3.686899 5.876558 5.071553 6.051738 2.396427 7.036551 0.000000 6.359408 5.142683 10.626200 4.452081 3.096683 4.500150 5.247329 5.138138 2.529818 5.204550 1.506362 7.365070 0.000000 6.987435 6.540344 11.566158 5.053432 3.893161 5.020286 5.205117 6.224421 2.479301 6.131502 1.507868 8.222951 2.530149 0.000000 2.492580 3.126980 2.438552 5.232152 5.657304 4.415366 6.217254 5.017718 6.925216 3.128067 7.960498 1.529974 8.200039 9.248368 0.000000 2.388666 4.139364 3.481853 5.964200 6.085574 4.691777 6.744278 6.338945 6.981514 3.644701 7.993781 1.510529 8.477355 9.025007 2.418302 0.000000 3.397514 5.004352 2.406350 6.798334 7.127090 5.692253 7.508135 6.972976 8.122069 4.615160 9.189367 2.369226 9.655304 10.261202 2.429159 1.350331 0.000000 3.490501 4.597820 1.229049 6.488866 6.983915 5.623199 7.289173 6.347279 8.169860 4.440995 9.252564 2.401454 9.590980 10.462553 1.516166 2.303623 1.468284 0.000000 2.955650 4.829858 4.889361 6.375773 6.267373 4.945272 7.042591 7.048081 6.877220 4.169723 7.806802 2.598613 8.411078 8.641783 3.833535 1.485260 2.549097 3.757205 0.000000 4.755475 6.488710 3.003859 8.121903 8.480881 7.008965 8.689873 8.354141 9.387663 6.035243 10.469256 3.832177 11.014449 11.451274 3.860201 2.561203 1.496715 2.596819 3.188693 0.000000 5.218206 7.194186 3.766282 8.271687 8.785253 7.259326 8.579155 8.602737 9.600928 6.536693 10.767310 4.655570 11.486306 11.653511 4.682794 3.393165 2.534036 3.483997 3.775030 1.511311 0.000000 4.763075 6.848847 4.124787 7.435423 8.067619 6.536079 7.563313 7.845186 8.830128 6.037425 10.056754 4.564260 10.887681 10.898946 4.637145 3.500394 2.947491 3.722864 3.844473 2.540094 1.331981 0.000000 3.997790 2.626827 8.004008 2.176911 1.083752 2.191691 3.507502 2.673813 2.184904 2.694925 2.765271 5.008762 2.765276 4.261998 5.612888 6.274475 7.299535 7.040177 6.563307 8.721899 9.190696 8.590887 0.000000 2.437014 3.282369 6.838917 2.220909 2.243317 1.082808 2.676064 3.514111 2.772566 2.154228 4.039720 3.885979 4.998120 4.994453 4.779359 4.568293 5.608976 5.777393 4.572427 6.786304 6.871417 6.060783 3.095619 0.000000 4.542871 4.901689 7.592389 2.151974 3.502262 3.072341 1.094279 2.743723 4.126281 4.107093 5.372619 5.816279 6.291785 6.270921 5.961899 6.589229 7.182698 6.894851 7.012760 8.288308 8.059493 6.983401 4.316552 3.083521 0.000000 5.526950 5.325316 9.013001 2.152976 3.078267 3.470752 1.094911 2.813862 3.346654 4.732285 4.337908 6.857494 5.202636 5.156088 7.129227 7.796019 8.549579 8.253618 8.110511 9.751803 9.642260 8.612688 3.832608 3.670464 1.769541 0.000000 4.611057 5.025989 8.478130 2.184156 2.812132 2.709315 1.090678 3.488972 2.826740 4.112974 4.050950 6.046022 5.239098 4.717874 6.604716 6.740861 7.598049 7.588340 6.811617 8.696116 8.508159 7.459299 3.852333 2.396950 1.767474 1.770270 0.000000 4.050731 3.487145 6.362317 2.159490 3.467530 3.079954 2.802207 1.094877 4.757788 3.299456 5.846224 4.911074 6.198279 7.147329 4.606942 6.086466 6.534534 5.803479 6.936361 7.852343 8.012127 7.225108 3.650014 3.798118 2.566791 3.209144 3.783697 0.000000 3.978215 2.478571 6.773235 2.179677 2.727766 2.834375 3.487437 1.089759 4.148325 2.808223 4.978101 4.729736 4.961702 6.430537 4.645011 6.130093 6.779454 6.082698 6.908189 8.226896 8.664424 8.055547 2.390359 3.863278 3.766248 3.796978 4.339604 1.771349 0.000000 5.182466 4.112465 8.007285 2.143282 3.092865 3.525684 2.752788 1.094576 4.165888 4.104344 4.987396 6.160958 5.165914 6.268266 6.063155 7.432775 8.052975 7.385799 8.119314 9.424047 9.632271 8.830087 3.122237 4.340637 3.038586 2.589401 3.778810 1.769604 1.768423 0.000000 4.865909 4.912134 9.349206 2.891705 2.182420 2.800715 2.860574 4.333715 1.086972 4.165080 2.082200 6.256727 3.489732 2.637357 7.175093 7.002294 8.127293 8.292197 6.779079 9.290396 9.343671 8.480699 3.112780 2.565030 3.836934 3.205997 2.234820 5.036153 4.781483 4.631946 0.000000 2.071214 2.503340 4.256026 5.202279 5.019507 3.964748 6.373959 5.389152 6.059461 2.582810 6.877893 1.092159 7.026448 8.082926 2.193411 2.151378 3.077497 3.128213 2.914237 4.469177 5.477031 5.524759 4.867605 4.285745 6.469923 7.296110 6.537461 5.410538 4.865724 6.442985 6.405140 0.000000 6.709849 5.535262 10.993462 5.307939 3.856198 5.098633 6.157215 6.030131 3.242058 5.643987 2.146650 7.608011 1.096369 2.778852 8.560690 8.649733 9.881541 9.916287 8.461945 11.207844 11.757365 11.245826 3.476402 5.524969 7.189225 6.205172 6.056326 7.067180 5.753093 6.154972 4.116868 7.144381 0.000000 5.824698 4.325817 9.866170 4.003203 2.717597 4.083177 5.043366 4.441007 2.721299 4.578764 2.187332 6.728978 1.089960 3.493412 7.438946 7.955369 9.069414 8.879600 8.057663 10.480617 11.029162 10.481005 2.048916 4.781914 6.011092 5.057168 5.228290 5.506565 4.096898 4.517081 3.797148 6.361785 1.770119 0.000000 7.321795 6.019472 11.512050 5.037917 3.853244 5.345212 5.685950 5.595655 3.239031 6.121676 2.145698 8.348519 1.096375 2.779139 9.096868 9.498908 10.647523 10.515776 9.472509 12.021899 12.464356 11.821564 3.531157 5.859119 6.744799 5.431201 5.733864 6.679960 5.476833 5.410750 4.114112 8.034091 1.755674 1.768810 0.000000 7.888796 7.279446 12.407022 5.592876 4.537415 5.803839 5.650737 6.633047 3.204875 6.947975 2.154762 9.133982 2.790379 1.096598 10.075966 10.004211 11.214698 11.336799 9.684776 12.434629 12.624326 11.834523 4.824440 5.859717 6.729087 5.390536 5.255017 7.592236 6.868245 6.498564 3.408912 8.995856 3.127775 3.799734 2.589820 0.000000 6.923248 6.812996 11.511718 5.053352 4.088552 4.987342 4.935970 6.369341 2.609953 6.218295 2.170058 8.234653 3.482273 1.092399 9.286748 8.903982 10.120816 10.406099 8.442015 11.229217 11.298519 10.472118 4.694886 4.743507 5.941915 4.945614 4.258759 7.187410 6.721507 6.459062 2.297557 8.215342 3.783390 4.337548 3.782582 1.775072 0.000000 7.320361 6.881437 11.923376 5.834016 4.536983 5.573820 6.121242 7.000643 3.205022 6.527421 2.154544 8.458649 2.791241 1.096651 9.590891 9.197644 10.485995 10.779015 8.694710 11.645074 11.922185 11.254706 4.782299 5.521387 7.170788 6.166729 5.601319 7.931896 7.087970 7.127804 3.408631 8.207570 2.590439 3.800331 3.130940 1.756661 1.775181 0.000000 2.518343 3.082923 2.810858 4.582009 5.264487 4.024415 5.457602 4.247209 6.585217 2.956178 7.700466 2.176511 8.010623 9.002963 1.092748 3.108744 3.118309 2.142538 4.440238 4.468487 4.999190 4.688098 5.306883 4.429616 5.093470 6.332499 5.947140 3.683272 4.025504 5.262244 6.794974 2.965693 8.502499 7.249646 8.837654 9.769244 9.001992 9.463301 0.000000 3.233208 3.141019 2.757873 5.642767 5.969624 4.924451 6.780022 5.218008 7.304163 3.540200 8.231267 2.206190 8.273496 9.591295 1.090851 3.231061 3.211637 2.157314 4.601123 4.576707 5.565174 5.648516 5.726912 5.460525 6.596806 7.606615 7.260208 4.886475 4.643815 6.202185 7.695801 2.386303 8.600678 7.420054 9.138199 10.375545 9.745936 9.901982 1.767243 0.000000 3.242835 4.724517 5.508725 6.565507 6.213762 5.064959 7.376916 7.256065 6.756352 4.229091 7.534128 2.833669 8.012968 8.354784 4.217057 2.127821 3.278430 4.352461 1.095304 3.987789 4.768155 4.930428 6.388664 4.789606 7.493429 8.402882 7.136333 7.290340 6.995602 8.310291 6.769098 2.723932 7.936885 7.674715 9.098760 9.410054 8.254941 8.288048 4.930667 4.788833 0.000000 3.971934 5.894785 5.131811 7.363475 7.305460 5.959112 7.927426 8.042270 7.858552 5.230232 8.789688 3.523414 9.441683 9.545747 4.561495 2.148926 2.729901 4.142352 1.090050 2.810758 3.280204 3.569392 7.639353 5.503433 7.826464 9.009929 7.645717 7.861624 7.939442 9.114038 7.682876 3.866820 9.464433 9.122675 10.505795 10.603485 9.282827 9.568482 5.191532 5.339547 1.783143 0.000000 2.698036 4.748640 5.450265 5.757482 5.667179 4.336984 6.265890 6.607704 6.144807 3.867029 7.126313 2.906498 7.887802 7.874985 4.194133 2.121990 3.222596 4.301776 1.095019 3.891624 4.128458 3.844983 6.118044 3.777907 6.264011 7.337746 5.923940 6.532860 6.609974 7.642042 5.921087 3.351472 7.997250 7.629134 8.927386 8.918068 7.580781 7.982466 4.564915 5.060524 1.756592 1.774138 0.000000 5.510558 7.027548 2.666922 8.814962 9.230888 7.780547 9.432061 8.887060 10.228265 6.714227 11.306767 4.441390 11.770822 12.353769 4.147172 3.375540 2.122421 2.700608 4.176645 1.095746 2.128045 3.256764 9.396346 7.656500 8.981517 10.467380 9.528529 8.323157 8.701417 9.940545 10.188881 5.013783 11.975654 11.168241 12.763634 13.317513 12.174904 12.560011 4.778375 4.685573 4.872611 3.827102 4.937981 0.000000 5.144274 6.879716 3.935886 8.645326 8.837086 7.406173 9.250956 8.991278 9.641169 6.432109 10.647311 4.203620 11.183333 11.557506 4.526658 2.793053 2.137655 3.423755 2.970740 1.095851 2.128337 3.207091 9.063782 7.127921 8.943942 10.328713 9.166329 8.589236 8.820381 10.077493 9.539736 4.647567 11.274604 10.702608 12.226572 12.579489 11.339611 11.652082 5.254686 5.173162 3.611326 2.324655 3.808457 1.748585 0.000000 6.296164 8.270503 4.500890 9.333539 9.852698 8.326026 9.586668 9.668388 10.633131 7.620386 11.795530 5.702744 12.537600 12.638907 5.696413 4.392677 3.493393 4.404374 4.638893 2.195505 1.088185 2.091529 10.271377 7.900291 9.035917 10.645833 9.484890 9.051605 9.742322 10.688367 10.338441 6.476308 12.788045 12.097729 13.521895 13.620082 12.249957 12.887138 6.029439 6.525536 5.583325 3.965150 5.018408 2.475297 2.528696 0.000000 5.589268 7.704275 5.030874 7.939248 8.652096 7.141511 7.869133 8.402003 9.327892 6.816774 10.581591 5.554047 11.511888 11.337982 5.614951 4.532969 4.031783 4.735755 4.733825 3.518460 2.106581 1.084920 9.265304 6.573393 7.216416 8.886643 7.705155 7.741189 8.726255 9.330691 8.873001 6.536289 11.908564 11.162181 12.414326 12.251789 10.823037 11.734184 5.543339 6.640682 5.825269 4.391742 4.583598 4.142216 4.104319 2.421650 0.000000 3.772303 5.860057 3.880715 6.351747 7.001807 5.470547 6.518320 6.774481 7.800288 5.007593 9.040970 3.750698 9.859950 9.927832 3.883605 2.920154 2.641155 3.270809 3.396170 2.823526 2.119225 1.085704 7.530577 5.029301 5.968718 7.573549 6.450502 6.184912 6.999117 7.764119 7.483554 4.770452 10.255563 9.441143 10.778120 10.844220 9.532966 10.320325 3.824069 4.949243 4.469486 3.434269 3.249760 3.623401 3.539164 3.074301 1.849964 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,.1738,-.2359;.7526,-1.12,-1.5576;-4.6354,-1.9753,-.5146;2.4968,-1.2261,1.1003;3.1492,-.3369,.0701;1.6737,-.1156,.4275;2.7867,-1.0246,2.5756;2.2468,-2.6761,.7352;4.1373,.7123,.4056;.6307,-.4228,-.5637;5.2356,1.0373,-.2956;-1.6667,-.0454,-1.1313;5.6727,.3765,-1.5768;6.1527,2.1378,.1751;-2.3035,-1.4273,-.9714;-2.7449,.9396,-.7452;-3.9234,.3233,-.5112;-3.7531,-1.1292,-.6418;-2.4433,2.3922,-.6755;-5.232,.9439,-.1334;-5.4047,1.2085,1.3445;-4.4826,1.044,2.2916;3.2759,-.8204,-.8916;1.4443,.7292,1.0646;1.9788,-1.453,3.1766;3.7155,-1.5367,2.8477;2.8862,.0273,2.8461;1.3737,-3.0626,1.271;2.0831,-2.8152,-.3331;3.1133,-3.2775,1.0279;3.9388,1.2711,1.3165;-1.3262,.1417,-2.152;5.7472,1.1203,-2.3788;5.0064,-.4182,-1.9122;6.6754,-.0504,-1.4566;7.1674,1.7539,.335;5.8062,2.5929,1.1058;6.2346,2.9243,-.5848;-1.8492,-1.9757,-.1425;-2.2325,-2.0472,-1.8662;-1.9871,2.7286,-1.6127;-3.333,2.9883,-.4722;-1.7096,2.5798,.1155;-6.045,.2881,-.4641;-5.371,1.888,-.6722;-6.3907,1.5768,1.6208;-4.7028,1.269,3.3298;-3.4836,.6823,2.0682; 0.5452591 0.1120561 0.1085800 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 -965.646646903507 -965.702373995703 -0.055727092196 -965.702428069300 -0.000054073597 -965.702582253960 -0.000154184660 -965.702600633861 -0.000018379901 -965.702603981489 -0.000003347629 -965.702604087524 -0.000000106034 -965.702604117575 -0.000000030051 -965.702604117980 -0.000000000405 -965.702604118150 -0.000000000170 -965.702604117978 0.000000000172 -965.702604118 11 9.610727316007e+02 -5.794933107529e+03 2.094366165144e+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. PT27904.600S 2024-10-10T15:17:21.000 -19.17541 -19.12051 -19.11975 -10.30977 -10.26450 -10.24229 -10.20723 -10.19774 -10.18575 -10.18469 -10.18294 -10.17750 -10.17676 -10.17614 -10.17525 -10.16695 -10.16011 -10.15851 -10.15528 -10.15444 -10.15388 -10.15373 -1.11185 -1.04631 -1.02619 -0.88348 -0.87105 -0.80551 -0.80142 -0.75965 -0.74566 -0.73227 -0.70876 -0.68948 -0.68564 -0.67913 -0.67222 -0.63024 -0.57721 -0.56544 -0.56059 -0.55113 -0.53487 -0.51180 -0.50150 -0.49310 -0.47976 -0.47368 -0.46587 -0.46432 -0.46088 -0.44804 -0.44353 -0.42946 -0.42688 -0.42487 -0.41544 -0.41352 -0.40682 -0.39982 -0.39658 -0.39222 -0.38957 -0.38423 -0.38089 -0.37820 -0.37642 -0.36804 -0.36339 -0.36180 -0.35623 -0.35096 -0.34100 -0.32714 -0.32043 -0.31932 -0.29660 -0.28181 -0.27003 -0.26655 -0.26342 -0.22737 -0.06154 -0.01692 0.00021 0.00307 0.00986 0.01346 0.01805 0.02016 0.02348 0.02848 0.03201 0.03703 0.04162 0.04261 0.04496 0.04951 0.05196 0.05343 0.05677 0.06075 0.06245 0.06473 0.06920 0.07406 0.07526 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0.44557 0.44648 0.45058 0.45673 0.45795 0.46037 0.46496 0.46634 0.47017 0.47483 0.47602 0.48112 0.48509 0.48948 0.49347 0.49826 0.50428 0.50983 0.51116 0.51624 0.52458 0.52655 0.52792 0.53071 0.53368 0.54088 0.54342 0.54793 0.54980 0.55699 0.55723 0.56004 0.56453 0.56677 0.56967 0.57251 0.57534 0.58322 0.58408 0.58692 0.58912 0.59569 0.59663 0.59740 0.59946 0.60434 0.60528 0.60802 0.61450 0.61667 0.62250 0.62569 0.62704 0.63062 0.63410 0.63783 0.64254 0.64689 0.65091 0.65274 0.65664 0.65899 0.66206 0.66637 0.67024 0.67304 0.67597 0.67851 0.67991 0.68360 0.68719 0.69249 0.69591 0.69820 0.70220 0.70756 0.70916 0.71593 0.71916 0.72584 0.72941 0.73260 0.73805 0.74390 0.74740 0.75048 0.75496 0.75972 0.76187 0.76527 0.76718 0.77055 0.77390 0.77464 0.78623 0.78912 0.79466 0.80135 0.80547 0.80798 0.81693 0.82097 0.82248 0.83092 0.83775 0.84072 0.84714 0.84794 0.85317 0.85838 0.86263 0.86970 0.87358 0.88254 0.88672 0.89112 0.89862 0.90221 0.90699 0.91182 0.91595 0.92096 0.92303 0.93024 0.93497 0.93917 0.94504 0.95312 0.97080 0.97416 0.98035 0.98239 0.99223 0.99603 0.99930 1.00435 1.00712 1.01192 1.01743 1.02217 1.02765 1.03021 1.03578 1.03913 1.04535 1.04925 1.05175 1.06156 1.06696 1.07431 1.07540 1.07959 1.08328 1.08599 1.09427 1.09485 1.10511 1.10851 1.11943 1.12131 1.12373 1.12618 1.12819 1.12941 1.13455 1.13816 1.14225 1.14443 1.14920 1.15199 1.15563 1.15779 1.16063 1.16646 1.18017 1.18092 1.18140 1.18511 1.18775 1.19570 1.19682 1.20113 1.21103 1.21587 1.21909 1.22415 1.23080 1.23288 1.23563 1.24168 1.24313 1.24990 1.25463 1.25825 1.26284 1.26769 1.27204 1.27478 1.27864 1.28446 1.28829 1.29071 1.29596 1.29968 1.30600 1.30919 1.31555 1.31754 1.32074 1.32972 1.33571 1.33793 1.34516 1.34798 1.35231 1.35739 1.35837 1.36108 1.36557 1.37055 1.37232 1.37593 1.38492 1.38895 1.39081 1.39306 1.39899 1.40148 1.40387 1.40885 1.41744 1.42416 1.42639 1.42902 1.44179 1.44584 1.44936 1.45479 1.45885 1.46274 1.46450 1.47413 1.47514 1.47984 1.48570 1.48774 1.49498 1.50400 1.50652 1.51363 1.52148 1.52649 1.52871 1.53393 1.53591 1.54354 1.55099 1.55367 1.55668 1.56437 1.57308 1.57426 1.57911 1.58853 1.59298 1.59485 1.60250 1.60781 1.61381 1.62068 1.62776 1.63603 1.64288 1.65322 1.65470 1.65822 1.66437 1.66800 1.68043 1.68087 1.69252 1.69406 1.70025 1.71194 1.71648 1.72353 1.73535 1.74063 1.74783 1.75491 1.75883 1.76825 1.77725 1.78406 1.79118 1.79712 1.81858 1.82552 1.83267 1.84297 1.85114 1.85205 1.86183 1.86945 1.87778 1.88798 1.89167 1.89661 1.90395 1.91423 1.92159 1.93426 1.93931 1.94679 1.95392 1.96222 1.97110 1.97726 1.99065 1.99297 1.99704 2.00797 2.01280 2.01600 2.02759 2.03409 2.03721 2.05075 2.05711 2.06476 2.08684 2.09323 2.09715 2.10153 2.11553 2.12627 2.13322 2.14235 2.15169 2.15724 2.16893 2.17649 2.18495 2.18986 2.19430 2.20434 2.21645 2.22225 2.22790 2.23648 2.24142 2.24793 2.26808 2.27346 2.28464 2.28501 2.29636 2.30458 2.32141 2.32763 2.34149 2.34421 2.37094 2.37858 2.38515 2.39121 2.39797 2.41156 2.42853 2.43076 2.44157 2.46397 2.46860 2.48495 2.50307 2.50833 2.52806 2.53319 2.54031 2.55491 2.59083 2.59669 2.60346 2.61452 2.64495 2.65831 2.67751 2.69107 2.70198 2.70685 2.71720 2.75012 2.77257 2.78551 2.79692 2.80184 2.81130 2.81619 2.82436 2.82928 2.83561 2.84024 2.84908 2.86216 2.87232 2.87619 2.88005 2.88534 2.89005 2.89861 2.90668 2.91797 2.92030 2.92234 2.92929 2.93383 2.94867 2.95601 2.96223 2.96290 2.96852 2.97424 2.98014 2.98580 2.98917 2.99045 2.99894 3.00425 3.00751 3.01144 3.01857 3.02295 3.02988 3.03234 3.04465 3.04751 3.04838 3.06119 3.06867 3.07216 3.07706 3.08703 3.09261 3.09840 3.10480 3.11070 3.11848 3.13824 3.14047 3.14889 3.15516 3.16466 3.17277 3.18407 3.18907 3.19611 3.20356 3.21062 3.21414 3.22027 3.22167 3.23019 3.23280 3.24093 3.25008 3.25097 3.26028 3.26377 3.26906 3.27265 3.27889 3.28894 3.29082 3.29758 3.30342 3.30751 3.31141 3.32365 3.32690 3.33831 3.34041 3.34598 3.35253 3.36257 3.36828 3.37620 3.37923 3.38312 3.39154 3.39566 3.40260 3.40704 3.42359 3.42687 3.43200 3.44590 3.45785 3.47479 3.48912 3.49575 3.50695 3.51490 3.52081 3.52530 3.53383 3.54382 3.55391 3.56175 3.56750 3.57293 3.57812 3.58294 3.59285 3.60583 3.62439 3.62979 3.63318 3.64546 3.65504 3.65723 3.66717 3.67870 3.69179 3.69714 3.70120 3.70423 3.71212 3.71959 3.72883 3.73622 3.74944 3.76281 3.76866 3.77627 3.78000 3.79941 3.80496 3.80761 3.82634 3.83561 3.84127 3.86557 3.86719 3.88432 3.89449 3.90495 3.91150 3.92645 3.93335 3.94545 3.94787 3.95530 3.95876 3.97052 3.98789 3.99736 4.00585 4.01530 4.03113 4.04101 4.05440 4.06742 4.07753 4.08477 4.09473 4.12520 4.12795 4.13190 4.13541 4.15885 4.16454 4.17157 4.18881 4.19376 4.21097 4.24244 4.25369 4.26102 4.26313 4.28654 4.29103 4.29683 4.30888 4.31361 4.32497 4.33205 4.33613 4.34501 4.35176 4.35848 4.36081 4.36603 4.36828 4.37212 4.37730 4.38306 4.38798 4.39377 4.40100 4.40578 4.41076 4.41531 4.42431 4.42673 4.43538 4.44861 4.45874 4.46068 4.46630 4.46885 4.47367 4.50281 4.50625 4.50877 4.51927 4.52331 4.52887 4.53680 4.54150 4.54945 4.55052 4.56728 4.56914 4.57889 4.58395 4.59291 4.59899 4.60310 4.62446 4.63202 4.65142 4.65275 4.66116 4.66932 4.67328 4.68326 4.70365 4.70824 4.73039 4.73580 4.75703 4.76474 4.76543 4.77257 4.78739 4.79262 4.79776 4.81220 4.81878 4.83896 4.85088 4.86979 4.89151 4.90436 4.91666 4.95089 4.97850 4.98256 5.00302 5.02633 5.09335 5.10375 5.10755 5.11337 5.12805 5.18595 5.22792 5.23789 5.29099 5.31782 5.33254 5.36753 5.38645 5.40843 5.41980 5.44887 5.47697 5.48668 5.50081 5.53862 5.54428 5.55573 5.56538 5.57349 5.58694 5.60304 5.62061 5.64884 5.68088 5.69031 5.69748 5.71719 5.73145 5.74046 5.75058 5.75738 5.76229 5.76891 5.78191 5.79430 5.80260 5.81947 5.82015 5.82681 5.83162 5.84717 5.86112 5.86416 5.88300 5.89657 5.91248 5.92278 6.00130 6.03597 6.12431 6.12979 6.16196 6.18418 6.29239 6.33907 6.44822 6.59578 6.63170 6.70682 6.94266 7.09157 7.10518 7.13372 7.14147 7.17408 7.18542 7.19414 7.20107 7.22934 7.23281 7.23589 7.26141 7.27717 7.28918 7.29266 7.30157 7.30662 7.31115 7.33754 7.35135 7.36826 7.37094 7.37720 7.40029 7.41304 7.42654 7.44093 7.44932 7.46154 7.47619 7.48676 7.49291 7.50142 7.50609 7.57098 7.58040 7.59125 7.60675 7.61852 7.64696 7.65535 7.67105 7.68162 7.69826 7.71689 7.72295 7.73942 7.76201 7.77664 7.78726 7.79279 7.81471 7.83205 7.83822 7.86044 7.88013 7.92575 7.93472 7.94583 7.96762 7.99621 8.02345 8.03081 8.05127 8.05593 8.06425 8.09365 8.10443 8.10972 8.11437 8.13154 8.14053 8.14333 8.15726 8.16793 8.18874 8.21430 8.24125 8.28186 8.31352 8.33950 8.40696 8.41410 8.44228 8.45483 8.48781 8.61008 8.61693 8.62713 8.65318 8.70473 8.74397 8.76228 8.87371 9.04098 9.32421 14.40133 14.43236 14.44940 14.45558 14.47187 14.49296 14.59351 14.66347 14.69015 14.79792 14.80381 14.98004 15.03939 15.08359 15.24139 24.15798 24.24027 24.25923 24.34024 24.44956 24.45428 24.45742 24.52402 24.53282 24.57129 24.59734 24.66671 24.68004 24.76596 25.10718 25.15090 25.66991 25.72619 25.76848 50.26301 50.41129 50.49124 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 -0.505022 -0.805261 -0.899193 0.367313 0.237367 -0.245410 -0.512241 -0.558747 -0.649279 0.436789 0.448818 0.245340 -0.563614 -0.584266 -0.002472 0.191086 0.655622 0.032607 -0.528751 -0.315307 -0.278560 -0.464386 0.147291 0.136674 0.152420 0.154252 0.161963 0.156801 0.167706 0.149579 0.153409 0.161416 0.165232 0.164942 0.167071 0.169307 0.141576 0.167321 0.220758 0.174771 0.179255 0.155450 0.190859 0.161817 0.173974 0.150487 0.170281 0.202952 -0.00000 3.9926 5.9849 1.1832 7.2911 -141.4094 -138.2004 -132.3350 -22.4547 5.0845 -6.1866 -4.0945 -0.8854 4.9799 -22.4547 5.0845 -6.1866 143.9941 18.8948 -0.8463 33.1016 136.4630 -14.2362 -6.3595 8.0433 1.0296 4.2671 -11452.6426 -1720.9980 -1264.6823 -589.2350 -118.2092 -100.3339 -33.2112 15.5380 3.0933 -2339.4163 -2102.8222 -486.7248 -38.2709 15.4339 4.6372 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON25 APULGAR 2024-10-10T00:00:00.000 0 Single Point Bioallethrin CONF205 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7026041 RMSD=4.252e-09 Dipole=1.6206118,-2.3595831,-0.1857005 Quadrupole=-3.2681487,-0.9047043,4.172853,16.3521313,-5.535151,-3.6565281 PG=C01 [X(C19H26O3)] 0 -0.4174661111 -0.1736445844 0.2400055931 0 0.8094576043 1.2628563358 1.4743059049 0 -4.5508847285 1.918124047 0.1753576518 0 2.6435775422 1.1473241672 -1.1218866828 0 3.2725939556 0.3719638171 0.0097436165 0 1.8139277995 0.0912014262 -0.3738295366 0 2.987727626 0.811813515 -2.5607751015 0 2.3596510273 2.6207289309 -0.9056745847 0 4.2872379945 -0.6864466593 -0.1908516292 0 0.7325684392 0.4723628148 0.5481075394 0 5.3650415834 -0.9235808335 0.5744516204 0 -1.5774605309 0.1092963487 1.0723313603 0 5.7474225375 -0.1361984804 1.8003966405 0 6.3141324306 -2.0470978045 0.2418846094 0 -2.2285547718 1.4581065255 0.7599101245 0 -2.626889151 -0.9271253546 0.7464067607 0 -3.8054777764 -0.3572339682 0.4154282209 0 -3.6611858109 1.1039398197 0.4122133414 0 -2.3016868219 -2.3741625138 0.8259243038 0 -5.0907459729 -1.0343826166 0.0552737776 0 -5.2078569364 -1.4412868428 -1.3955106823 0 -4.2558757464 -1.350882715 -2.3227288862 0 3.3585727924 0.9467943024 0.9244547021 0 1.6193668372 -0.8144010033 -0.9346347715 0 2.1949919805 1.1665365423 -3.226499059 0 3.9177410843 1.3123698097 -2.849478289 0 3.1120636339 -0.2590891495 -2.7259626727 0 1.5001294151 2.9388013449 -1.5046804631 0 2.1567595446 2.8577332093 0.1384700769 0 3.2268357216 3.2071181367 -1.2254163711 0 4.1288044093 -1.3327839319 -1.0503025599 0 -1.2700102004 0.0261489531 2.1170186189 0 5.804839903 -0.798970881 2.6718678416 0 5.0581226814 0.6745904208 2.0359813767 0 6.7473122733 0.2952457525 1.6734550934 0 7.3280123305 -1.6619461073 0.0799191834 0 6.0070168223 -2.5947199997 -0.6520534415 0 6.3810322249 -2.7562085267 1.0757490856 0 -1.7537836258 1.9333323175 -0.1019782353 0 -2.1979636559 2.1613373697 1.5932692445 0 -1.8735467911 -2.6117704987 1.8056841071 0 -3.1748352022 -3.0028263227 0.6509877744 0 -1.5381424898 -2.6227960937 0.0814458207 0 -5.9244385043 -0.3647735509 0.2945208564 0 -5.2345429678 -1.925349829 0.6768762886 0 -6.1781075306 -1.8517678512 -1.6680278871 0 -4.4363559618 -1.6775215619 -3.341446185 0 -3.2707036472 -0.9516675779 -2.101785636