Gaussian 16 GINC-FUENTE APULGAR Optimization Allethrin CONF81 octanol EM64L-G16RevC.01 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 48 48 82 82 640 (5D, 7F) 6-311+G(d,p) 138 138 C1[X(C19H26O3)] C1[X(C19H26O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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:.3532,.5742,-.2666;-.6127,-.2501,1.58;4.622,2.2365,-.8488;-2.6431,-1.3247,-.5912;-3.2452,-.18,.1677;-1.8703,-.023,-.4448;-2.2297,-2.5564,.1766;-3.1451,-1.6358,-1.98;-4.3643,.6261,-.3664;-.6787,.0743,.4183;-5.5509,.8162,.2193;1.6153,.7588,.3796;-6.5997,1.6718,-.4263;-5.9575,.2196,1.5321;2.3053,2,-.1669;2.5517,-.3801,.0568;3.718,.0612,-.4396;3.6922,1.5258,-.5312;2.177,-1.7832,.3527;4.9218,-.7404,-.7985;5.8033,-1.0968,.3636;5.5754,-.8303,1.6437;-3.236,-.316,1.2442;-1.8127,.5693,-1.3519;-1.9617,-2.351,1.2107;-3.0566,-3.2694,.1923;-1.3816,-3.0533,-.3003;-2.3998,-2.2073,-2.5369;-4.0548,-2.2381,-1.9321;-3.3716,-.7413,-2.559;-4.1926,1.1057,-1.3261;1.4734,.826,1.461;-6.9002,2.4903,.2336;-6.2585,2.1074,-1.3655;-7.5058,1.0953,-.6319;-6.8883,-.3429,1.422;-5.2175,-.4549,1.9583;-6.1587,1.0026,2.2682;2.3409,2.8251,.5447;1.8078,2.366,-1.0687;2.9683,-2.4836,.0926;1.2764,-2.0768,-.1919;1.9549,-1.9022,1.4156;4.6251,-1.6648,-1.3038;5.5205,-.1943,-1.5335;6.7085,-1.6323,.0933;6.2785,-1.14,2.4064;4.6944,-.3003,1.9859; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6710945/Gau-1578321.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6710945/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization Allethrin CONF81 octanol 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 1.3356 1.43 1.2079 1.2127 1.4996 1.5209 1.5091 1.5092 1.5134 1.4791 1.0851 1.4746 1.0848 1.0879 1.092 1.0925 1.0919 1.0921 1.0894 1.3368 1.0865 1.4997 1.4983 1.5217 1.5093 1.0927 1.0935 1.0901 1.0934 1.0931 1.0882 1.0933 1.5103 1.0902 1.093 1.3422 1.4821 1.4677 1.4901 1.0883 1.0927 1.0923 1.5016 1.0944 1.094 1.3272 1.086 1.0826 1.0836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 119.8987 118.3959 119.3066 120.6923 115.7211 113.0194 122.4877 113.7633 118.9918 114.0039 115.6605 121.5582 114.4443 120.2724 116.317 114.2362 113.3896 109.4408 111.2118 107.2274 108.0304 107.2877 110.5044 110.5136 112.8963 107.5901 107.4935 107.6346 126.2153 116.1014 117.6832 123.4745 110.4139 126.1107 120.8802 124.6283 114.4912 110.0713 110.7051 109.9079 104.9158 111.3562 109.7952 111.0687 112.329 111.0798 107.8717 106.2843 107.945 110.3489 113.9118 110.7755 107.431 106.2448 107.7787 104.2902 113.4351 111.2913 111.4131 108.9126 107.4598 111.7225 120.9861 127.2116 109.6273 127.8928 122.4113 125.6758 125.9963 108.3275 112.1963 111.2993 110.4127 107.8915 108.0803 106.7427 114.5544 110.2761 109.5978 108.4222 108.4886 105.0559 126.726 114.4409 118.8318 120.703 122.8501 116.4469 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 12 12 10 10 10 7 7 8 8 7 7 8 8 5 5 5 6 6 6 8 8 8 5 5 5 6 6 6 7 7 7 9 9 23 23 4 4 6 6 23 23 4 4 5 5 24 24 5 5 31 31 9 9 9 14 14 14 9 9 9 13 13 13 1 1 1 16 16 16 32 32 32 1 1 15 15 32 32 12 12 39 39 40 40 12 12 19 19 12 12 12 17 17 17 16 16 20 20 16 16 16 18 18 18 17 17 44 44 45 45 20 20 46 46 1 1 1 1 1 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 21 21 21 21 10 10 12 12 12 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 6 6 6 6 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 18 18 18 18 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 2 6 15 16 32 9 23 9 23 10 24 10 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 10 24 10 24 11 31 11 31 11 31 1 2 1 2 1 2 13 14 13 14 33 34 35 33 34 35 36 37 38 36 37 38 18 39 40 18 39 40 18 39 40 17 19 17 19 17 19 3 17 3 17 3 17 18 20 18 20 41 42 43 41 42 43 3 15 3 15 21 44 45 21 44 45 22 46 22 46 22 46 47 48 47 48 -0.5005 179.8382 -145.2188 99.2459 -22.2163 -141.464 5.8132 2.9483 150.2256 1.5677 145.5042 -140.6826 3.2539 -27.6716 91.9884 -149.6506 42.6071 162.2672 -79.3718 -174.2106 -54.5506 63.8104 158.5672 -82.4588 38.148 89.8825 -151.1435 -30.5367 -55.2276 63.7465 -175.6468 135.9077 -9.0746 -6.1566 -151.1389 122.8646 -57.2423 -165.3057 14.5875 -23.8455 156.0477 127.038 -52.6122 -162.6292 17.7206 -16.9669 163.3828 179.4085 -0.7523 -0.4832 179.3561 -122.4937 -1.5793 119.4371 57.6517 178.5661 -60.4175 -124.8517 -3.9252 117.7732 54.9967 175.9232 -62.3784 -129.2837 109.315 -12.01 -10.1484 -131.5497 107.1253 108.5673 -12.834 -134.159 126.0518 -56.9705 7.3429 -175.6794 -112.4197 64.5581 -170.2667 9.9517 -47.5335 132.685 70.8283 -108.9532 -1.061 175.9499 -177.8075 -0.7965 -178.1324 60.8567 -57.5026 -1.6584 -122.6693 118.9714 174.4066 -5.8127 -2.7994 176.9813 -81.234 41.3934 156.5747 95.4307 -141.9419 -26.7606 3.7032 -176.7103 -119.9219 59.6646 126.4957 -53.9178 179.607 -0.4408 0.0367 179.9889 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1780.0895350836 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= 1.36D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 5.93D-07 NBFU= 639 Berny optimization. local minimum Step number 24 out of a maximum of 261 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00130 0.00161 0.00183 0.00259 0.00555 0.00678 0.00760 0.00825 0.00860 0.00911 0.01109 0.01245 0.01291 0.01458 0.01672 0.01717 0.01862 0.02061 0.02093 0.02391 0.02579 0.02783 0.03002 0.03042 0.03066 0.03175 0.04320 0.04503 0.04707 0.04791 0.04912 0.05393 0.05538 0.05609 0.05780 0.05861 0.05906 0.06200 0.06506 0.06904 0.07046 0.07168 0.07335 0.07397 0.07475 0.07579 0.08369 0.09796 0.09865 0.10050 0.10441 0.12317 0.13572 0.14732 0.15090 0.15586 0.15885 0.15959 0.15987 0.15992 0.16000 0.16000 0.16001 0.16004 0.16006 0.16013 0.16018 0.16026 0.16040 0.16090 0.16093 0.16252 0.16341 0.16504 0.18484 0.18696 0.21705 0.21836 0.22323 0.22913 0.23328 0.24094 0.24622 0.24952 0.25007 0.25178 0.25292 0.25843 0.27036 0.28722 0.29423 0.29929 0.30483 0.31081 0.31440 0.31905 0.31987 0.32578 0.33012 0.33318 0.33477 0.33964 0.34312 0.34357 0.34410 0.34417 0.34427 0.34451 0.34471 0.34487 0.34500 0.34526 0.34557 0.34585 0.34598 0.34685 0.34764 0.34796 0.34860 0.34890 0.35009 0.35118 0.35195 0.35284 0.35322 0.35430 0.35522 0.35672 0.35714 0.35816 0.37700 0.40343 0.55036 0.56181 0.59960 0.60467 0.94834 0.99054 -8.14003340e-10 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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2.20530 -0.94207 3.13815 -0.00721 0.00259 3.14042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.002063 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.541776e-09 Optimization completed on the basis of negligible forces. -- 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 1.3561 1.4546 1.2168 1.2243 1.5099 1.5373 1.5162 1.5172 1.5327 1.4802 1.0838 1.4738 1.0831 1.0899 1.0951 1.0954 1.0948 1.0953 1.091 1.3427 1.0871 1.5079 1.5064 1.5266 1.5153 1.0911 1.0971 1.0928 1.097 1.0968 1.0902 1.0968 1.5184 1.0913 1.0933 1.3502 1.4867 1.4717 1.4978 1.0902 1.0953 1.0954 1.5113 1.0965 1.0959 1.3314 1.0886 1.0852 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 118.8352 118.023 120.0344 119.9363 115.7481 113.1292 123.4813 113.1688 119.2297 112.4811 116.0488 121.5815 114.9141 119.4774 116.9796 114.1553 112.5446 109.3747 110.7087 108.0985 108.2704 107.6925 110.0952 110.0485 112.848 107.8351 107.8816 107.9725 126.8048 115.7194 117.4756 123.1433 110.4694 126.3866 120.7814 124.999 114.2195 109.9655 110.5448 108.3365 105.2727 112.5142 110.2036 110.7273 112.2085 110.7612 108.2283 106.4467 108.2515 110.1389 113.804 110.2787 107.8721 106.4052 108.0401 104.1268 113.8665 110.8339 110.9076 108.8826 108.1216 111.5425 120.5143 127.9033 109.63 128.2493 122.0896 125.2241 126.1606 108.615 112.2053 110.4335 109.9373 108.7749 108.7445 106.5678 115.1145 110.0907 108.7791 108.3839 108.2528 105.8013 126.6818 114.1883 119.129 120.9668 122.2458 116.787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.2599 -179.4476 -145.6817 98.5048 -22.3426 -142.1857 6.6564 3.0694 151.9115 0.454 145.0598 -140.8975 3.7083 -31.3534 88.8141 -152.6737 38.8064 158.9738 -82.514 -178.9061 -58.7387 59.7735 157.4633 -83.8069 36.8698 88.2444 -153.0258 -32.3491 -55.7036 63.0262 -176.2971 134.5382 -10.0711 -6.372 -150.9813 138.3167 -41.8661 -149.2867 30.5305 -9.715 170.1023 128.9381 -50.7576 -161.4655 18.8388 -15.9127 164.3916 179.7447 -0.3926 -0.0696 179.7931 -121.1675 -0.1204 120.9804 58.9558 180.0029 -58.8963 -121.5049 -0.2368 121.3532 58.3658 179.6339 -58.7761 -127.899 111.1868 -10.9727 -8.8048 -129.7189 108.1215 111.2429 -9.6713 -131.8308 125.6851 -56.437 6.9781 -175.144 -114.5852 63.2928 -172.0772 8.0971 -49.2043 130.9701 69.6484 -110.1773 -1.8685 176.1106 -179.5515 -1.5724 179.9674 58.4299 -58.8822 -2.5343 -124.0719 118.616 176.0649 -4.1115 -2.0618 177.7618 -81.4562 41.3862 156.8928 96.297 -140.8607 -25.354 4.4162 -175.9144 -119.3331 60.3363 126.3516 -53.9791 179.8031 -0.4129 0.1484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0492737211 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:.3531,.5742,-.2666;-.6127,-.2501,1.58;4.622,2.2365,-.8488;-2.6431,-1.3247,-.5912;-3.2452,-.18,.1677;-1.8703,-.023,-.4448;-2.2297,-2.5564,.1766;-3.1451,-1.6358,-1.98;-4.3644,.6261,-.3664;-.6787,.0743,.4183;-5.5509,.8162,.2193;1.6153,.7588,.3796;-6.5997,1.6718,-.4263;-5.9575,.2196,1.5321;2.3053,2,-.1669;2.5517,-.3801,.0568;3.718,.0612,-.4396;3.6922,1.5258,-.5312;2.1771,-1.7832,.3527;4.9218,-.7404,-.7985;5.8033,-1.0968,.3636;5.5754,-.8303,1.6437;-3.236,-.316,1.2442;-1.8127,.5693,-1.3519;-1.9617,-2.351,1.2107;-3.0566,-3.2694,.1923;-1.3816,-3.0533,-.3003;-2.3998,-2.2073,-2.5369;-4.0548,-2.2381,-1.9321;-3.3716,-.7413,-2.559;-4.1926,1.1057,-1.3261;1.4734,.826,1.461;-6.9002,2.4903,.2336;-6.2585,2.1074,-1.3655;-7.5058,1.0953,-.6319;-6.8883,-.3429,1.422;-5.2175,-.4549,1.9583;-6.1587,1.0026,2.2682;2.3409,2.8251,.5447;1.8078,2.366,-1.0687;2.9683,-2.4836,.0926;1.2764,-2.0769,-.1919;1.9549,-1.9022,1.4155;4.6251,-1.6648,-1.3038;5.5205,-.1944,-1.5335;6.7085,-1.6324,.0933;6.2785,-1.14,2.4064;4.6944,-.3003,1.9859; 0.000000 2.241055 0.000000 4.617977 6.283703 0.000000 3.562113 3.160879 8.095118 0.000000 3.702156 2.988251 8.292604 1.499619 0.000000 2.309112 2.394348 6.886129 1.520935 1.513405 0.000000 4.082674 3.146959 8.424363 1.509093 2.584312 2.633192 0.000000 4.478532 4.583275 8.752291 1.509159 2.596533 2.565758 2.517159 0.000000 4.718842 4.316376 9.142284 2.611348 1.479055 2.578341 3.870432 3.034243 0.000000 1.335556 1.207901 5.863308 2.614429 2.591300 1.474595 3.063443 3.841801 3.808505 0.000000 5.928922 5.231996 10.326979 3.700738 2.512158 3.832999 4.733529 4.078831 1.336790 4.932387 0.000000 1.429969 2.724509 3.568330 4.839167 4.954952 3.666108 5.080941 5.827792 6.027511 2.394259 7.168236 0.000000 7.040796 6.600256 11.243919 4.966034 3.877467 5.023970 6.110534 5.028815 2.468593 6.190690 1.499689 8.304854 0.000000 6.571611 5.365643 11.030159 4.228359 3.062331 4.546739 4.841567 4.866985 2.511580 5.397063 1.498258 7.679036 2.521267 0.000000 2.419494 4.077977 2.426529 5.976685 5.972730 4.648162 6.437835 6.798032 6.812629 3.599347 7.954276 1.521706 8.914871 8.621586 0.000000 2.418451 3.514317 3.457335 5.319580 5.801454 4.464648 5.254747 6.178873 7.001668 3.282124 8.192009 1.509292 9.391080 8.656982 2.403309 0.000000 3.408129 4.788628 2.390969 6.512073 6.993847 5.588919 6.527376 7.235612 8.102403 4.479613 9.322884 2.361987 10.442695 9.875687 2.414377 1.342198 0.000000 3.482084 5.113053 1.212681 6.947304 7.178212 5.774729 7.227327 7.670926 8.108323 4.702454 9.300624 2.394014 10.293527 9.953963 1.510339 2.297588 1.467663 0.000000 3.044273 3.411656 4.855907 4.933039 5.657365 4.485031 4.477533 5.812766 7.008004 3.407293 8.154467 2.603435 9.464463 8.460138 3.820939 1.482105 2.530653 3.745185 0.000000 4.783648 6.043843 2.992403 7.590205 8.243033 6.838980 7.442570 8.201905 9.396061 5.788703 10.636483 3.816790 11.777184 11.167484 3.841192 2.545312 1.490092 2.592063 3.153756 0.000000 5.735295 6.584963 3.738468 8.503244 9.096987 7.790423 8.166681 9.265879 10.338410 6.587129 11.515101 4.580649 12.732812 11.891842 4.701891 3.343762 2.516877 3.483550 3.690670 1.501566 0.000000 5.735306 6.215590 4.065276 8.531264 8.966894 7.775075 8.127203 9.477669 10.245020 6.436850 11.337271 4.450287 12.600768 11.581181 4.688567 3.444348 2.929997 3.718521 3.758099 2.529717 1.327169 0.000000 3.994628 2.645512 8.523199 2.176609 1.085073 2.191765 2.678043 3.485036 2.180582 2.715581 2.773240 5.043629 4.249324 2.788655 6.169419 5.908587 7.164900 7.385425 5.678779 8.420320 9.115597 8.835440 0.000000 2.422509 3.272191 6.666191 2.203565 2.218795 1.084849 3.504323 2.651866 2.735967 2.159790 4.062488 3.845148 4.998829 5.061616 4.517609 4.683314 5.628368 5.647305 4.935373 6.882873 7.982594 8.094176 3.090211 0.000000 4.012183 2.523858 8.284447 2.182719 2.729194 2.858117 1.087868 3.477400 4.138059 2.855854 4.888367 4.812104 6.354090 4.762185 6.247937 5.058291 6.387561 7.073189 4.264679 7.349313 7.911097 7.701136 2.401296 3.888094 0.000000 5.158517 4.124867 9.505818 2.136974 3.095256 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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:-.3859,.6109,.3278;.5568,-.2975,-1.519;-4.6208,2.4252,.861;2.5649,-1.4351,.6557;3.2025,-.3049,-.1161;1.8217,-.0967,.5158;2.0906,-2.6487,-.1196;3.0558,-1.7737,2.0509;4.3528,.4798,.3858;.6397,.0426,-.3536;5.4216,.882,-.3204;-1.6512,.823,-.3575;6.5189,1.6855,.3308;5.6506,.5933,-1.7809;-2.3102,2.1034,.1491;-2.6282,-.2869,-.0259;-3.7925,.2034,.4504;-3.7138,1.6706,.5339;-2.2711,-1.7077,-.2798;-5.0351,-.549,.8159;-5.9349,-.904,-.3453;-5.69,-.6886,-1.6361;3.1506,-.4396,-1.1903;1.7796,.4985,1.4196;1.758,-2.3974,-1.1267;2.9102,-3.3702,-.2021;1.2636,-3.1426,.4019;2.2753,-2.3042,2.6058;3.9306,-2.4301,1.9921;3.3354,-.8908,2.6275;4.3137,.7546,1.4368;-1.46,.8483,-1.4315;6.6447,2.6514,-.1738;6.3197,1.8757,1.3883;7.4815,1.1655,.2507;6.593,.0484,-1.9149;4.8564,.0068,-2.2433;5.7519,1.53,-2.3423;-2.339,2.907,-.5886;-1.7987,2.4778,1.04;-3.0701,-2.3911,.0083;-1.3619,-1.9773,.2683;-2.0498,-1.853,-1.3427;-4.7739,-1.4726,1.3461;-5.6138,.0503,1.5279;-6.8662,-1.388,-.0561;-6.4043,-.9858,-2.3971;-4.7788,-.2093,-1.9807; 0.6302308 0.1074460 0.1015304 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= 645 645 645 645 645 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= 1.49D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.05D-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= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. 1 1.73505252e+00 -1.42838373e+00 5.48844263e-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 0.000819675 0.004472802 -0.011832205 0.000647266 -0.004531565 0.015058861 0.013327371 0.011281938 -0.004591012 -0.000997563 -0.006840473 -0.001866550 -0.006432567 0.002478283 0.005497007 0.006128083 0.005860593 -0.002733652 0.001051142 -0.003010605 0.002421035 -0.000849518 -0.000318572 -0.004436429 0.002038909 0.001138816 -0.001608402 -0.010790997 -0.001322873 -0.005841046 -0.001414690 0.000643018 0.000236718 0.008090119 0.001969597 0.005494199 -0.001820344 0.002145425 -0.001920280 -0.000020086 -0.002101508 0.003185776 -0.002440879 0.005425569 0.001030482 -0.002655359 -0.004131837 0.002410784 0.002668764 0.001365979 -0.002544695 -0.008671083 -0.008448249 0.001947198 -0.000174420 -0.003656493 -0.000304606 0.000802130 -0.001012494 -0.003107057 0.002842543 -0.001468813 -0.000656306 -0.000029767 0.000374120 0.004258166 0.001228899 0.000033171 -0.000482752 0.001156045 -0.000145614 0.001055636 0.001182810 0.002096568 0.001234455 -0.002001639 -0.001155776 -0.000445178 0.001671289 -0.000534797 -0.001283750 0.001777752 -0.001264176 -0.000671284 -0.001778101 -0.001229900 0.000688303 -0.000361624 0.001346953 -0.000373532 0.000252672 -0.000114452 -0.000739781 -0.002250665 -0.000999430 -0.000645543 -0.000479942 0.001602428 0.001846832 0.000887935 0.000593298 -0.001687299 -0.001918007 -0.001618129 -0.000104074 -0.002156264 -0.001038942 -0.000636031 0.001452291 -0.000871957 0.000228773 -0.000585399 0.002162471 0.001279149 0.000946652 0.000821871 0.000511579 -0.000367197 -0.000828176 -0.000636276 0.001463722 -0.000538563 -0.000499015 -0.002423512 0.000914532 -0.000499931 -0.000995025 0.000657321 0.001914336 -0.000812574 -0.001424265 -0.000362284 0.000465097 0.001842329 -0.000364727 0.001545873 -0.000883048 -0.000669069 0.001284472 -0.000432490 0.001435842 -0.001304290 0.000696113 -0.000192364 0.015058861 0.003396715 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -965.648807196985 -965.648807902400 -0.000000705415 -965.648807905738 -0.000000003338 -965.648807909429 -0.000000003691 -965.648807909676 -0.000000000246 -965.648807909791 -0.000000000116 -965.648807909962 -0.000000000171 -965.648807909922 0.000000000039 -965.648807910 8 9.613158255979e+02 -5.789514721761e+03 2.091367083874e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT83437.500S 2025-01-27T14:29:02.000 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 0.164614 -0.323318 -0.416966 0.366488 0.439843 -0.029085 -0.624126 -0.595216 0.002975 -0.377302 0.012030 -0.743348 -0.632339 -0.786346 -0.338493 0.718153 1.116522 -0.358170 -0.712878 -0.872342 0.045032 -0.495415 0.172354 0.183503 0.163811 0.158957 0.154364 0.159086 0.155427 0.147313 0.133531 0.234890 0.154418 0.146510 0.157306 0.158069 0.146740 0.162358 0.217801 0.228367 0.174646 0.188658 0.201784 0.189135 0.186340 0.159166 0.154806 0.150348 -0.00000 -19.17516 -19.11881 -19.11813 -10.31154 -10.26416 -10.24372 -10.20759 -10.19931 -10.18766 -10.18588 -10.18427 -10.17866 -10.17835 -10.17829 -10.17616 -10.16996 -10.16162 -10.15966 -10.15839 -10.15664 -10.15630 -10.15601 -1.11356 -1.04795 -1.02935 -0.88527 -0.87226 -0.80699 -0.80284 -0.76259 -0.74607 -0.73331 -0.70998 -0.69111 -0.68713 -0.68082 -0.67232 -0.63052 -0.57962 -0.56688 -0.56192 -0.55481 -0.53628 -0.51672 -0.49928 -0.49043 -0.47986 -0.47281 -0.46859 -0.46693 -0.45620 -0.44750 -0.43960 -0.43081 -0.42881 -0.42542 -0.42016 -0.41562 -0.40833 -0.39939 -0.39741 -0.39159 -0.38903 -0.38311 -0.38034 -0.37940 -0.37873 -0.36990 -0.36796 -0.36370 -0.35695 -0.35243 -0.34900 -0.32862 -0.31894 -0.31291 -0.29431 -0.28217 -0.27031 -0.26590 -0.26000 -0.22757 -0.06018 -0.01513 0.00106 0.00386 0.01023 0.01456 0.01930 0.02096 0.02207 0.02984 0.03094 0.03645 0.03949 0.04189 0.04811 0.05048 0.05241 0.05458 0.05888 0.06086 0.06321 0.06582 0.06988 0.07329 0.07659 0.07948 0.08352 0.08497 0.08677 0.08845 0.09533 0.09797 0.10139 0.10239 0.10654 0.11157 0.11415 0.11790 0.12330 0.12481 0.12579 0.12930 0.13155 0.13378 0.13750 0.13922 0.13981 0.14270 0.14389 0.15168 0.15363 0.15607 0.15662 0.16241 0.16610 0.16857 0.17111 0.17490 0.17763 0.18164 0.18369 0.18497 0.18944 0.19126 0.19423 0.19966 0.20122 0.20326 0.20369 0.20824 0.21084 0.21121 0.21290 0.21456 0.21743 0.22020 0.22395 0.22757 0.23108 0.23290 0.23607 0.23676 0.23793 0.24293 0.24486 0.24539 0.24662 0.25001 0.25194 0.25489 0.25905 0.25952 0.26567 0.26758 0.27332 0.27528 0.27650 0.28096 0.28225 0.28444 0.28622 0.29014 0.29381 0.29665 0.30036 0.30279 0.30584 0.30974 0.31172 0.31726 0.32003 0.32274 0.32601 0.32969 0.33216 0.33849 0.34838 0.34989 0.35353 0.35893 0.36336 0.36596 0.36990 0.37272 0.37665 0.38154 0.38527 0.38963 0.39774 0.40201 0.40622 0.42039 0.42425 0.42679 0.43513 0.43764 0.43900 0.45148 0.45440 0.46133 0.46396 0.46976 0.47967 0.48750 0.48872 0.49483 0.50708 0.50769 0.52233 0.52689 0.53217 0.53613 0.54311 0.54899 0.55351 0.55912 0.56684 0.57222 0.57674 0.58353 0.58930 0.59150 0.60165 0.60926 0.61269 0.61592 0.62297 0.62703 0.62813 0.63148 0.63784 0.64029 0.64695 0.64846 0.65128 0.65862 0.66490 0.66600 0.66921 0.67525 0.68079 0.68165 0.68387 0.68818 0.69279 0.69545 0.69843 0.70335 0.70404 0.71133 0.71221 0.71816 0.72058 0.72340 0.73060 0.73240 0.73990 0.74161 0.74355 0.74845 0.75441 0.76184 0.76655 0.76835 0.77110 0.77573 0.78566 0.78952 0.79460 0.80164 0.80449 0.81628 0.82400 0.83027 0.83572 0.84169 0.84858 0.85699 0.86185 0.87669 0.88740 0.89479 0.90446 0.91264 0.92535 0.93196 0.93460 0.94109 0.94748 0.96792 0.98640 0.99014 1.00262 1.00520 1.01112 1.04015 1.04693 1.06698 1.07446 1.08206 1.08772 1.09872 1.10804 1.11020 1.12412 1.13187 1.14779 1.15319 1.15816 1.16785 1.18909 1.19047 1.19295 1.21023 1.22312 1.24627 1.25185 1.26144 1.27810 1.28667 1.29230 1.31139 1.31889 1.32931 1.35260 1.36284 1.37381 1.37857 1.38640 1.40090 1.40586 1.41528 1.42344 1.42923 1.43781 1.45163 1.45822 1.46290 1.46753 1.47158 1.47228 1.47777 1.48058 1.49186 1.50125 1.50691 1.51131 1.52104 1.52315 1.53133 1.53425 1.54754 1.55836 1.56596 1.56983 1.57247 1.58467 1.58724 1.58906 1.59818 1.60559 1.61163 1.61984 1.62621 1.63042 1.63620 1.64068 1.64528 1.65451 1.66032 1.66838 1.67378 1.68190 1.68651 1.69057 1.69883 1.69970 1.70807 1.71237 1.71650 1.72415 1.73237 1.73420 1.73929 1.74558 1.75291 1.76129 1.77162 1.77830 1.78535 1.79367 1.80126 1.80880 1.81800 1.82798 1.83608 1.83892 1.84879 1.85837 1.86572 1.87498 1.89069 1.89685 1.89958 1.90262 1.92020 1.92110 1.93557 1.95096 1.95694 1.96505 1.97570 1.98926 2.00031 2.01023 2.02147 2.03379 2.04342 2.04867 2.05437 2.06516 2.07479 2.09575 2.09900 2.10608 2.11043 2.12214 2.13305 2.14144 2.14602 2.15943 2.16520 2.17753 2.18256 2.18622 2.19098 2.21098 2.21936 2.23141 2.23655 2.24688 2.26914 2.28846 2.29968 2.31461 2.32263 2.33374 2.35025 2.36856 2.37937 2.39075 2.40781 2.41578 2.42725 2.44137 2.45069 2.45978 2.47361 2.47600 2.47948 2.48764 2.50078 2.51080 2.51544 2.52137 2.53100 2.54304 2.54505 2.54992 2.55235 2.55529 2.56383 2.56661 2.57372 2.58187 2.58909 2.59950 2.61094 2.61633 2.62867 2.63194 2.64016 2.64686 2.66042 2.66640 2.67544 2.68382 2.69459 2.69703 2.70681 2.72619 2.73380 2.74222 2.75012 2.75365 2.76318 2.76609 2.77339 2.79193 2.79538 2.81254 2.82998 2.84021 2.84819 2.85340 2.85730 2.87586 2.87613 2.88500 2.89193 2.89682 2.90678 2.91843 2.92799 2.94013 2.94996 2.95526 2.96442 2.98037 2.98303 3.00274 3.01874 3.05398 3.06178 3.07317 3.07688 3.09050 3.10703 3.11211 3.13475 3.14535 3.15565 3.16383 3.19402 3.20988 3.21387 3.22353 3.23612 3.25463 3.26962 3.29013 3.31081 3.34574 3.35626 3.36942 3.37513 3.45384 3.50403 3.53004 3.55102 3.58410 3.62085 3.65708 3.67238 3.68802 3.70529 3.76224 3.76756 3.78109 3.80082 3.81339 3.81863 3.82811 3.83423 3.84062 3.84404 3.85315 3.85574 3.86812 3.88951 3.92425 3.98999 4.04963 4.09613 4.15611 4.17042 4.20975 4.26525 4.28077 4.30206 4.31276 4.40438 4.45134 4.53371 4.57096 4.59780 5.07594 5.10494 5.13788 5.21870 5.29412 5.38670 5.66643 5.73981 5.91127 23.65071 23.69581 23.77472 23.80717 23.83222 23.86378 23.88787 23.89297 23.90577 23.93974 23.95119 23.97507 23.99479 23.99584 24.00208 24.01891 24.19973 24.24978 24.27441 49.93004 50.02357 50.02806 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 0.136484 -0.317879 -0.418252 0.326876 0.528282 -0.097385 -0.596345 -0.566259 -0.129153 -0.425105 0.112557 -0.681128 -0.639645 -0.773174 -0.354403 0.653619 1.174798 -0.341253 -0.688640 -0.905717 0.044422 -0.502483 0.167050 0.186899 0.160511 0.161014 0.153532 0.161738 0.158601 0.148711 0.131028 0.234628 0.156525 0.148036 0.158046 0.162113 0.149648 0.160750 0.219302 0.228230 0.176360 0.191002 0.202884 0.188923 0.186739 0.160453 0.156193 0.150869 -0.00000 1.75724046e+00 -1.50811633e+00 3.56743957e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 4.4665 -3.8332 0.9068 5.9553 -143.1185 -139.0686 -135.2923 22.7839 5.9736 -6.9603 -3.9587 0.0912 3.8675 22.7839 5.9736 -6.9603 173.1301 -21.5258 5.8936 50.3280 -113.5738 -28.3062 1.1542 3.2087 -8.8913 23.7582 -12582.6530 -1729.5879 -929.8472 766.1820 -37.9296 101.8485 -47.3835 19.9565 6.4423 -2601.8516 -2173.9936 -433.5655 -118.1952 36.3146 22.4308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -965.6488079 2.178E-9 1.655E-6 -3.4303286,0.2427315,3.1875971,-17.0561372,4.0831848,4.8303514 C01 [X(C19H26O3)] -1.7677684 -1.4819356 -0.4104108 0.000000697 0.000000947 0.000000347 0.000000102 -0.000000337 -0.000000654 -0.000000169 -0.000001711 0.000001780 0.000000845 0.000002782 -0.000000456 0.000006991 -0.000003478 -0.000001683 -0.000005702 0.000002048 0.000001406 0.000000654 -0.000000173 -0.000002180 -0.000000739 0.000001220 0.000000299 -0.000001353 0.000003051 0.000000027 0.000001384 -0.000000925 0.000001959 0.000000170 0.000003284 0.000000874 -0.000000941 -0.000002301 -0.000000751 0.000001471 -0.000000224 0.000000741 0.000001857 0.000000675 0.000000889 0.000000556 -0.000001227 0.000000876 0.000000212 0.000000430 -0.000000255 0.000000105 -0.000004499 0.000001353 0.000001751 0.000002233 0.000000311 -0.000000724 -0.000001224 -0.000001808 0.000000399 0.000000744 -0.000000932 -0.000000070 -0.000001915 -0.000001188 -0.000000802 -0.000003662 -0.000001221 -0.000003257 0.000001508 0.000000362 0.000000620 0.000001702 0.000000741 -0.000000832 -0.000000187 -0.000001182 -0.000000925 0.000000469 -0.000002477 -0.000000491 0.000000678 -0.000002023 -0.000001209 0.000001782 -0.000001249 -0.000001756 0.000003124 -0.000001252 -0.000000196 0.000002813 -0.000001554 -0.000000209 0.000001154 0.000000582 0.000000335 -0.000001237 0.000001001 0.000000477 0.000001600 0.000003033 0.000000672 0.000003012 0.000001620 -0.000000412 0.000002798 0.000001537 -0.000000612 0.000000707 0.000000811 0.000000655 -0.000001285 0.000000110 0.000000713 -0.000000314 0.000001959 0.000000843 -0.000000998 0.000002314 0.000000464 0.000000410 0.000002097 -0.000000469 -0.000001005 -0.000002213 -0.000000729 -0.000000132 -0.000000858 0.000000168 -0.000001950 -0.000000851 -0.000000988 -0.000001192 -0.000000936 -0.000000085 -0.000001145 -0.000000127 0.000000297 -0.000001352 -0.000000990 -0.000000133 -0.000003867 -0.000000561 0.000000366 -0.000002832 0.000000370 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:.303,.5541,-.3008;-.6758,-.3787,1.5147;4.5641,2.3321,-.7389;-2.6643,-1.4532,-.7097;-3.3009,-.3309,.0744;-1.909,-.1258,-.5337;-2.2141,-2.6863,.0491;-3.1384,-1.76,-2.1179;-4.4355,.4756,-.4289;-.7384,-.0158,.3549;-5.51,.876,.2695;1.5605,.7395,.4064;-6.5893,1.7035,-.3819;-5.7632,.5622,1.7209;2.2402,2.022,-.0664;2.5303,-.3745,.0677;3.7065,.112,-.3826;3.6446,1.5814,-.4392;2.1546,-1.7958,.2893;4.9462,-.6467,-.7446;5.8254,-1.0334,.4223;5.5641,-.8397,1.7134;-3.266,-.4864,1.1464;-1.8476,.4859,-1.4254;-1.8935,-2.4577,1.0654;-3.0424,-3.4003,.1062;-1.3849,-3.1792,-.4699;-2.3557,-2.2884,-2.6716;-4.021,-2.4078,-2.0841;-3.4004,-.8633,-2.6815;-4.3783,.7698,-1.4738;1.354,.7465,1.4778;-6.7121,2.6611,.1393;-6.3728,1.9115,-1.4326;-7.5584,1.1926,-.3254;-6.7132,.0252,1.831;-4.982,-.0415,2.1833;-5.8627,1.4893,2.2985;2.2668,2.8112,.6869;1.7457,2.4187,-.9571;2.9504,-2.4823,-.0003;1.2506,-2.0452,-.2767;1.9164,-1.9588,1.346;4.683,-1.5573,-1.2959;5.5414,-.0404,-1.4367;6.7555,-1.5219,.1373;6.2641,-1.159,2.4787;4.6531,-.3572,2.054; Gaussian 16 GINC-FUENTE APULGAR Optimization Allethrin CONF81 octanol 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:.303,.5541,-.3008;-.6758,-.3787,1.5147;4.5641,2.3321,-.7389;-2.6643,-1.4532,-.7097;-3.3009,-.3309,.0744;-1.909,-.1258,-.5337;-2.2141,-2.6863,.0491;-3.1384,-1.76,-2.1179;-4.4355,.4756,-.4289;-.7384,-.0158,.3549;-5.51,.876,.2695;1.5605,.7395,.4064;-6.5893,1.7035,-.3819;-5.7632,.5622,1.7209;2.2402,2.022,-.0664;2.5303,-.3745,.0677;3.7065,.112,-.3826;3.6446,1.5814,-.4392;2.1546,-1.7958,.2893;4.9462,-.6467,-.7446;5.8254,-1.0334,.4223;5.5641,-.8397,1.7134;-3.266,-.4864,1.1464;-1.8476,.4859,-1.4254;-1.8935,-2.4577,1.0654;-3.0424,-3.4003,.1062;-1.3849,-3.1792,-.4699;-2.3557,-2.2884,-2.6716;-4.021,-2.4078,-2.0841;-3.4004,-.8633,-2.6815;-4.3783,.7698,-1.4738;1.354,.7465,1.4778;-6.7121,2.661,.1393;-6.3728,1.9115,-1.4326;-7.5584,1.1926,-.3254;-6.7132,.0252,1.831;-4.982,-.0415,2.1833;-5.8627,1.4893,2.2985;2.2668,2.8112,.6869;1.7457,2.4187,-.9571;2.9504,-2.4823,-.0003;1.2506,-2.0452,-.2767;1.9164,-1.9588,1.346;4.683,-1.5573,-1.2959;5.5414,-.0404,-1.4367;6.7555,-1.5219,.1373;6.2641,-1.159,2.4787;4.6531,-.3572,2.054; Optimization Allethrin CONF81 octanol 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 1.3561 1.4546 1.2168 1.2243 1.5099 1.5373 1.5162 1.5172 1.5327 1.4802 1.0838 1.4738 1.0831 1.0899 1.0951 1.0954 1.0948 1.0953 1.091 1.3427 1.0871 1.5079 1.5064 1.5266 1.5153 1.0911 1.0971 1.0928 1.097 1.0968 1.0902 1.0968 1.5184 1.0913 1.0933 1.3502 1.4867 1.4717 1.4978 1.0902 1.0953 1.0954 1.5113 1.0965 1.0959 1.3314 1.0886 1.0852 1.0858 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 118.8352 118.023 120.0344 119.9363 115.7481 113.1292 123.4813 113.1688 119.2297 112.4811 116.0488 121.5815 114.9141 119.4774 116.9796 114.1553 112.5446 109.3747 110.7087 108.0985 108.2704 107.6925 110.0952 110.0485 112.848 107.8351 107.8816 107.9725 126.8048 115.7194 117.4756 123.1433 110.4694 126.3866 120.7814 124.999 114.2195 109.9655 110.5448 108.3365 105.2727 112.5142 110.2036 110.7273 112.2085 110.7612 108.2283 106.4467 108.2515 110.1389 113.804 110.2787 107.8721 106.4052 108.0401 104.1268 113.8665 110.8339 110.9076 108.8826 108.1216 111.5425 120.5143 127.9033 109.63 128.2493 122.0896 125.2241 126.1606 108.615 112.2053 110.4335 109.9373 108.7749 108.7445 106.5678 115.1145 110.0907 108.7791 108.3839 108.2528 105.8013 126.6818 114.1883 119.129 120.9668 122.2458 116.787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.2599 -179.4476 -145.6817 98.5048 -22.3426 -142.1857 6.6564 3.0694 151.9115 0.454 145.0598 -140.8975 3.7083 -31.3534 88.8141 -152.6737 38.8064 158.9738 -82.514 -178.9061 -58.7387 59.7735 157.4633 -83.8069 36.8698 88.2444 -153.0258 -32.3491 -55.7036 63.0262 -176.2971 134.5382 -10.0711 -6.372 -150.9813 138.3167 -41.8661 -149.2867 30.5305 -9.715 170.1023 128.9381 -50.7576 -161.4655 18.8388 -15.9127 164.3916 179.7447 -0.3926 -0.0696 179.7931 -121.1675 -0.1204 120.9804 58.9558 -179.9971 -58.8963 -121.5049 -0.2368 121.3532 58.3658 179.6339 -58.7761 -127.899 111.1868 -10.9727 -8.8048 -129.7189 108.1215 111.2429 -9.6713 -131.8308 125.6851 -56.437 6.9781 -175.144 -114.5852 63.2928 -172.0772 8.0971 -49.2043 130.9701 69.6484 -110.1773 -1.8685 176.1106 -179.5515 -1.5724 179.9674 58.4299 -58.8822 -2.5343 -124.0719 118.616 176.0649 -4.1115 -2.0618 177.7618 -81.4562 41.3862 156.8928 96.297 -140.8607 -25.354 4.4162 -175.9144 -119.3331 60.3363 126.3516 -53.9791 179.8031 -0.4129 0.1484 179.9324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00069 0.00105 0.00124 0.00162 0.00164 0.00187 0.00218 0.00264 0.00270 0.00379 0.00687 0.00848 0.01271 0.01391 0.01469 0.01594 0.01849 0.01879 0.01922 0.01971 0.02124 0.02463 0.02522 0.02761 0.02998 0.03143 0.03320 0.03708 0.03880 0.04002 0.04375 0.04453 0.04561 0.04569 0.04626 0.04677 0.04887 0.05309 0.05318 0.05461 0.05588 0.05654 0.05778 0.05915 0.06193 0.06304 0.06392 0.06634 0.06711 0.08545 0.08852 0.09353 0.10276 0.11123 0.11902 0.11970 0.12068 0.12213 0.12220 0.12365 0.12427 0.12815 0.13175 0.13282 0.13637 0.13961 0.14007 0.14048 0.14297 0.14464 0.14639 0.14839 0.15183 0.15529 0.15696 0.17060 0.17163 0.17835 0.18133 0.18711 0.19369 0.19719 0.20467 0.20792 0.21117 0.22040 0.22582 0.23211 0.23369 0.23696 0.25404 0.26035 0.26575 0.27861 0.28573 0.29881 0.30913 0.31568 0.31650 0.31824 0.32178 0.32203 0.32239 0.32320 0.32355 0.32649 0.32714 0.32806 0.32830 0.32962 0.33164 0.33310 0.33475 0.33482 0.33572 0.33921 0.33981 0.34143 0.34197 0.34353 0.34420 0.34619 0.34711 0.34731 0.34799 0.34976 0.35071 0.35516 0.35608 0.36064 0.38015 0.38432 0.45562 0.53936 0.61177 0.62005 0.76317 0.80059 Angle between quadratic step and forces= 74.37 degrees. 1 2 0.00077080 0.00000034 0.00000020 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 2.56273 2.74874 2.29939 2.31359 2.85321 2.90507 2.86527 2.86719 2.89644 2.79715 2.04817 2.78516 2.04667 2.05962 2.06937 2.06994 2.06884 2.06974 2.06169 2.53728 2.05424 2.84950 2.84662 2.88487 2.86358 2.06189 2.07315 2.06506 2.07308 2.07264 2.06024 2.07260 2.86934 2.06221 2.06606 2.55147 2.80955 2.78118 2.83050 2.06010 2.06987 2.07002 2.85602 2.07216 2.07095 2.51592 2.05720 2.05079 2.05178 2.07406 2.05989 2.09500 2.09328 2.02018 1.97448 2.15516 1.97517 2.08095 1.96316 2.02543 2.12200 2.00563 2.08527 2.04168 1.99239 1.96427 1.90895 1.93223 1.88667 1.88968 1.87959 1.92152 1.92071 1.96957 1.88208 1.88289 1.88448 2.21316 2.01968 2.05034 2.14926 1.92805 2.20586 2.10803 2.18164 1.99351 1.91926 1.92937 1.89083 1.83735 1.96374 1.92342 1.93256 1.95841 1.93315 1.88894 1.85785 1.88935 1.92229 1.98625 1.92473 1.88272 1.85712 1.88566 1.81736 1.98735 1.93442 1.93570 1.90036 1.88708 1.94678 2.10337 2.23233 1.91340 2.23837 2.13087 2.18557 2.20192 1.89569 1.95835 1.92743 1.91877 1.89848 1.89795 1.85996 2.00913 1.92145 1.89855 1.89166 1.88937 1.84658 2.21102 1.99296 2.07919 2.11127 2.13359 2.03832 0.00454 -3.13195 -2.54262 1.71923 -0.38995 -2.48161 0.11618 0.05357 2.65136 0.00792 2.53177 -2.45912 0.06472 -0.54722 1.55010 -2.66466 0.67730 2.77462 -1.44014 -3.12250 -1.02518 1.04324 2.74825 -1.46271 0.64350 1.54015 -2.67080 -0.56460 -0.97221 1.10002 -3.07696 2.34813 -0.17577 -0.11121 -2.63512 2.41408 -0.73070 -2.60554 0.53286 -0.16956 2.96884 2.25039 -0.88589 -2.81810 0.32880 -0.27773 2.86917 3.13714 -0.00685 -0.00122 3.13798 -2.11477 -0.00210 2.11151 1.02897 -3.14154 -1.02793 -2.12066 -0.00413 2.11801 1.01868 3.13520 -1.02584 -2.23226 1.94058 -0.19151 -0.15367 -2.26402 1.88708 1.94155 -0.16880 -2.30088 2.19362 -0.98501 0.12179 -3.05684 -1.99989 1.10467 -3.00331 0.14132 -0.85878 2.28586 1.21559 -1.92296 -0.03261 3.07371 -3.13376 -0.02744 3.14102 1.01979 -1.02769 -0.04423 -2.16546 2.07024 3.07291 -0.07176 -0.03599 3.10253 -1.42168 0.72233 2.73830 1.68070 -2.45848 -0.44251 0.07708 -3.07029 -2.08276 1.05307 2.20525 -0.94211 3.13816 -0.00721 0.00259 3.14041 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00009 -0.00011 0.00004 0.00002 0.00002 -0.00001 0.00002 -0.00004 -0.00000 -0.00008 -0.00002 -0.00007 -0.00001 0.00016 0.00016 0.00016 0.00017 0.00017 0.00017 0.00018 0.00018 0.00018 0.00036 0.00036 0.00037 0.00034 0.00034 0.00034 0.00035 0.00035 0.00035 -0.00006 -0.00002 0.00002 0.00006 0.00100 0.00096 0.00102 0.00097 0.00094 0.00090 0.00011 0.00009 0.00008 0.00005 0.00005 0.00002 -0.00003 0.00002 0.00001 0.00007 -0.00014 -0.00014 -0.00012 -0.00019 -0.00019 -0.00017 -0.00059 -0.00057 -0.00058 -0.00053 -0.00052 -0.00053 -0.00009 -0.00009 -0.00009 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00007 0.00008 0.00004 0.00006 0.00002 0.00009 0.00005 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 -0.00005 -0.00005 -0.00000 -0.00000 -0.00025 -0.00026 -0.00027 -0.00030 -0.00031 -0.00032 0.00002 0.00001 0.00001 0.00001 -0.00004 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 0.00019 0.00017 0.00019 0.00018 0.00020 0.00018 -0.00002 -0.00003 -0.00001 -0.00002 2.56273 2.74874 2.29939 2.31359 2.85318 2.90506 2.86528 2.86719 2.89646 2.79715 2.04816 2.78517 2.04667 2.05962 2.06937 2.06994 2.06884 2.06974 2.06169 2.53728 2.05423 2.84950 2.84662 2.88487 2.86358 2.06189 2.07315 2.06506 2.07308 2.07264 2.06024 2.07260 2.86934 2.06221 2.06606 2.55147 2.80955 2.78119 2.83049 2.06010 2.06987 2.07003 2.85602 2.07216 2.07094 2.51592 2.05720 2.05079 2.05178 2.07405 2.05990 2.09499 2.09327 2.02021 1.97446 2.15519 1.97520 2.08096 1.96315 2.02539 2.12201 2.00565 2.08523 2.04169 1.99239 1.96427 1.90895 1.93223 1.88668 1.88968 1.87959 1.92152 1.92071 1.96959 1.88208 1.88287 1.88447 2.21315 2.01970 2.05033 2.14925 1.92806 2.20586 2.10803 2.18164 1.99351 1.91926 1.92940 1.89082 1.83735 1.96373 1.92340 1.93255 1.95841 1.93316 1.88894 1.85783 1.88935 1.92230 1.98625 1.92473 1.88273 1.85711 1.88565 1.81736 1.98735 1.93441 1.93570 1.90037 1.88708 1.94678 2.10338 2.23232 1.91340 2.23838 2.13086 2.18558 2.20192 1.89569 1.95834 1.92744 1.91876 1.89849 1.89794 1.85997 2.00912 1.92145 1.89856 1.89165 1.88937 1.84658 2.21102 1.99296 2.07919 2.11127 2.13360 2.03831 0.00445 -3.13206 -2.54258 1.71926 -0.38993 -2.48162 0.11620 0.05353 2.65135 0.00784 2.53175 -2.45920 0.06471 -0.54706 1.55026 -2.66450 0.67747 2.77479 -1.43997 -3.12232 -1.02501 1.04342 2.74862 -1.46234 0.64387 1.54049 -2.67047 -0.56426 -0.97186 1.10036 -3.07661 2.34808 -0.17580 -0.11119 -2.63506 2.41508 -0.72975 -2.60453 0.53383 -0.16862 2.96974 2.25050 -0.88580 -2.81803 0.32885 -0.27768 2.86920 3.13711 -0.00683 -0.00120 3.13805 -2.11491 -0.00224 2.11138 1.02878 3.14145 -1.02811 -2.12125 -0.00470 2.11743 1.01814 3.13468 -1.02637 -2.23235 1.94049 -0.19160 -0.15372 -2.26407 1.88703 1.94148 -0.16887 -2.30095 2.19370 -0.98497 0.12185 -3.05682 -1.99980 1.10471 -3.00329 0.14135 -0.85875 2.28588 1.21562 -1.92293 -0.03266 3.07366 -3.13377 -0.02745 3.14077 1.01953 -1.02796 -0.04453 -2.16577 2.06992 3.07293 -0.07175 -0.03597 3.10254 -1.42172 0.72227 2.73825 1.68066 -2.45854 -0.44256 0.07726 -3.07012 -2.08256 1.05325 2.20545 -0.94193 3.13813 -0.00724 0.00258 3.14040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.004451 0.000771 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.235041e-09 Optimization completed on the basis of negligible forces. -- 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 1.3561 1.4546 1.2168 1.2243 1.5099 1.5373 1.5162 1.5172 1.5327 1.4802 1.0838 1.4738 1.0831 1.0899 1.0951 1.0954 1.0948 1.0953 1.091 1.3427 1.0871 1.5079 1.5064 1.5266 1.5153 1.0911 1.0971 1.0928 1.097 1.0968 1.0902 1.0968 1.5184 1.0913 1.0933 1.3502 1.4867 1.4717 1.4978 1.0902 1.0953 1.0954 1.5113 1.0965 1.0959 1.3314 1.0886 1.0852 1.0858 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 10 5 5 6 6 7 4 4 6 6 9 4 4 5 5 10 4 4 4 25 25 26 4 4 4 28 28 29 5 5 11 1 1 2 9 9 13 1 1 1 15 15 16 11 11 11 33 33 34 11 11 11 36 36 37 12 12 12 18 18 39 12 12 17 16 16 18 3 3 15 16 16 16 41 41 42 17 17 17 21 21 44 20 20 22 21 21 47 1 4 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 22 22 22 12 7 8 7 8 8 9 23 9 23 23 10 24 10 24 24 25 26 27 26 27 27 28 29 30 29 30 30 11 31 31 2 6 6 13 14 14 15 16 32 16 32 32 33 34 35 34 35 35 36 37 38 37 38 38 18 39 40 39 40 40 17 19 19 18 20 20 15 17 17 41 42 43 42 43 43 21 44 45 44 45 45 22 46 46 47 48 48 118.8352 118.023 120.0344 119.9363 115.7481 113.1292 123.4813 113.1688 119.2297 112.4811 116.0488 121.5815 114.9141 119.4774 116.9796 114.1553 112.5446 109.3747 110.7087 108.0985 108.2704 107.6925 110.0952 110.0485 112.848 107.8351 107.8816 107.9725 126.8048 115.7194 117.4756 123.1433 110.4694 126.3866 120.7814 124.999 114.2195 109.9655 110.5448 108.3365 105.2727 112.5142 110.2036 110.7273 112.2085 110.7612 108.2283 106.4467 108.2515 110.1389 113.804 110.2787 107.8721 106.4052 108.0401 104.1268 113.8665 110.8339 110.9076 108.8826 108.1216 111.5425 120.5143 127.9033 109.63 128.2493 122.0896 125.2241 126.1606 108.615 112.2053 110.4335 109.9373 108.7749 108.7445 106.5678 115.1145 110.0907 108.7791 108.3839 108.2528 105.8013 126.6818 114.1883 119.129 120.9668 122.2458 116.787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.2599 -179.4476 -145.6817 98.5048 -22.3426 -142.1857 6.6564 3.0694 151.9115 0.454 145.0598 -140.8975 3.7083 -31.3534 88.8141 -152.6737 38.8064 158.9738 -82.514 -178.9061 -58.7387 59.7735 157.4633 -83.8069 36.8698 88.2444 -153.0258 -32.3491 -55.7036 63.0262 -176.2971 134.5382 -10.0711 -6.372 -150.9813 138.3167 -41.8661 -149.2867 30.5305 -9.715 170.1023 128.9381 -50.7576 -161.4655 18.8388 -15.9127 164.3916 179.7447 -0.3926 -0.0696 179.7931 -121.1675 -0.1204 120.9804 58.9558 180.0029 -58.8963 -121.5049 -0.2368 121.3532 58.3658 179.6339 -58.7761 -127.899 111.1868 -10.9727 -8.8048 -129.7189 108.1215 111.2429 -9.6713 -131.8308 125.6851 -56.437 6.9781 -175.144 -114.5852 63.2928 -172.0772 8.0971 -49.2043 130.9701 69.6484 -110.1773 -1.8685 176.1106 -179.5515 -1.5724 179.9674 58.4299 -58.8822 -2.5343 -124.0719 118.616 176.0649 -4.1115 -2.0618 177.7618 -81.4562 41.3862 156.8928 96.297 -140.8607 -25.354 4.4162 -175.9144 -119.3331 60.3363 126.3516 -53.9791 179.8031 -0.4129 0.1484 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 640 A 640 1000 662 82 82 1771.2305420915 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 -0.0488538817 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.263633 0.000000 4.637946 6.315376 0.000000 3.605661 3.171153 8.159557 0.000000 3.729854 2.994631 8.343336 1.509855 0.000000 2.325784 2.404270 6.927074 1.537295 1.532730 0.000000 4.118006 3.136725 8.470464 1.516237 2.594182 2.643609 0.000000 4.527737 4.600889 8.830420 1.517250 2.622006 2.586858 2.531468 0.000000 4.740821 4.317666 9.194293 2.633710 1.480190 2.599216 3.893688 3.087601 0.000000 1.356138 1.216783 5.901287 2.628435 2.597056 1.473844 3.066395 3.862357 3.811121 0.000000 5.849781 5.147274 10.228662 3.805604 2.524876 3.823159 4.858198 4.274698 1.342670 4.855072 0.000000 1.454572 2.734881 3.587487 4.888932 4.988871 3.697246 5.109848 5.890614 6.059590 2.420254 7.073155 0.000000 6.987896 6.549907 11.176785 5.047570 3.893614 5.027393 6.212758 5.188270 2.479664 6.142657 1.507892 8.244334 0.000000 6.394215 5.177790 10.762758 4.424183 3.093827 4.517960 5.093550 5.197966 2.528243 5.239213 1.506365 7.442839 2.531109 0.000000 2.441875 4.094700 2.439019 6.045240 6.021645 4.695496 6.482458 6.887877 6.862062 3.633481 7.841747 1.526608 8.840891 8.329516 0.000000 2.441125 3.517519 3.480352 5.362005 5.831361 4.486719 5.277641 6.231449 7.034999 3.300786 8.139506 1.515339 9.364121 8.508408 2.417748 0.000000 3.433134 4.800558 2.406506 6.568386 7.036270 5.622578 6.562790 7.305446 8.150255 4.507463 9.271149 2.371028 10.418087 9.711005 2.428611 1.350180 0.000000 3.498719 5.130861 1.224299 7.005950 7.222234 5.810837 7.264660 7.745488 8.155405 4.732017 9.209106 2.401568 10.234786 9.706305 1.518387 2.307403 1.471736 0.000000 3.049441 3.394281 4.889065 4.933243 5.652873 4.469801 4.464965 5.814846 7.007471 3.397364 8.117032 2.606634 9.442005 8.384630 3.835356 1.486750 2.549471 3.762492 0.000000 4.816486 6.064916 3.003254 7.653130 8.293676 6.878168 7.487255 8.275667 9.453838 5.824180 10.615087 3.835294 11.778040 11.055855 3.860625 2.563298 1.497834 2.598400 3.190985 0.000000 5.791372 6.624759 3.777011 8.575046 9.159887 7.845883 8.216079 9.345089 10.406088 6.642474 11.496124 4.618732 12.738162 11.769789 4.735767 3.378970 2.539536 3.512089 3.751472 1.511340 0.000000 5.803410 6.260127 4.132120 8.599649 9.029633 7.836234 8.165780 9.553033 10.310757 6.499656 11.298943 4.497940 12.592203 11.413797 4.733441 3.482660 2.957948 3.765622 3.816661 2.541787 1.331367 0.000000 3.989316 2.618450 8.532825 2.177630 1.083844 2.189617 2.674008 3.506331 2.185106 2.690163 2.767813 5.034408 4.263248 2.768690 6.171041 5.896890 7.163259 7.385569 5.642030 8.428643 9.136568 8.855388 0.000000 2.427794 3.280909 6.707416 2.222396 2.242427 1.083051 3.517226 2.681403 2.773152 2.156761 4.054454 3.877430 5.005534 5.023678 4.573499 4.704804 5.663505 5.686539 4.915674 6.921087 8.037174 8.157352 3.093773 0.000000 3.970096 2.450858 8.240025 2.180377 2.736096 2.827525 1.089902 3.488556 4.159187 2.793178 4.982617 4.752454 6.438971 4.952207 6.199697 4.990465 6.329301 7.017705 4.174611 7.303202 7.875465 7.658574 2.403419 3.856222 0.000000 5.195588 4.088330 9.562068 2.144710 3.080421 3.523641 1.095065 2.765166 4.153256 4.101851 4.939905 6.197898 6.234338 5.070662 7.572135 6.341251 7.623842 8.356441 5.442113 8.492544 9.183651 9.122052 3.102084 4.344564 1.768781 0.000000 4.100590 3.504832 8.114003 2.161806 3.475658 3.098668 1.095367 2.793755 4.760832 3.332465 5.831674 4.979831 7.136816 6.161781 6.352697 4.845988 6.063164 6.925270 3.875297 6.824307 7.575493 7.650374 3.660915 3.815710 1.770949 1.768635 0.000000 4.557311 4.898369 8.542108 2.154532 3.502275 3.073591 2.753319 1.094782 4.122559 4.115905 5.349217 5.829097 6.253152 6.247564 6.818316 5.919405 6.910279 7.480769 5.417790 7.728232 8.836114 9.167881 4.318993 3.083477 3.769305 3.069865 2.565881 0.000000 5.536202 5.315881 9.898464 2.154300 3.080780 3.474427 2.809464 1.095259 3.350504 4.737757 4.305874 6.874618 5.137782 5.131754 7.930779 7.189118 8.304146 8.796592 6.644203 9.236096 10.252880 10.428512 3.833844 3.678427 3.801071 2.596152 3.185883 1.769926 0.000000 4.625130 5.026534 8.798731 2.185819 2.808605 2.716843 3.490934 1.090999 2.817558 4.126120 4.023012 6.059229 4.695335 5.195823 6.854265 6.555146 7.532908 7.786938 6.368151 8.571106 9.735360 9.983893 3.848802 2.410280 4.341873 3.786190 3.783746 1.767007 1.768413 0.000000 4.830841 4.894755 9.107575 2.909224 2.183848 2.789913 4.352906 2.890017 1.087056 4.148614 2.081165 6.229399 2.636752 3.488165 6.881452 7.170404 8.184648 8.129983 7.236745 9.459651 10.533864 10.564156 3.111413 2.547096 4.799854 4.655162 5.056003 3.857277 3.255358 2.254350 0.000000 2.074819 2.321120 4.211012 5.076406 4.979783 3.931149 5.153274 6.276422 6.101343 2.493926 6.970752 1.091103 8.213964 7.123737 2.190129 2.151460 3.065612 3.101422 2.918407 4.447933 4.927016 4.505251 4.793135 4.329675 4.580723 6.197204 5.167765 6.339538 7.178219 6.518833 6.447606 0.000000 7.337865 6.897001 11.315150 5.833768 4.537862 5.593720 6.988167 6.116522 3.206543 6.549652 2.155976 8.497030 1.097062 2.794111 8.977494 9.728407 10.738632 10.428924 9.924982 12.150673 13.073548 12.862343 4.774543 5.553682 7.090712 7.085721 7.928355 7.167771 6.154593 5.598725 3.409604 8.397547 0.000000 6.905696 6.810744 10.966898 5.059300 4.090884 4.988372 6.374126 4.940688 2.611923 6.217411 2.171078 8.227481 1.092784 3.483761 8.721374 9.313473 10.292357 10.071913 9.456488 11.624813 12.684918 12.647356 4.696048 4.744440 6.737451 6.455519 7.191707 5.942332 4.961013 4.253761 2.298447 8.338436 1.774185 0.000000 7.887308 7.295533 12.182984 5.576797 4.539510 5.804978 6.614220 5.609569 3.205856 6.959626 2.156372 9.159417 1.097026 2.794166 9.837112 10.217258 11.316804 11.210360 10.180937 12.646111 13.588226 13.434596 4.838372 5.858606 6.881138 6.455613 7.566099 6.685126 5.345055 5.202642 3.407438 9.103902 1.757410 1.774416 0.000000 7.351917 6.059117 11.794222 5.003464 3.854379 5.356782 5.547007 5.617802 3.240057 6.154601 2.147038 8.425738 2.780090 1.096795 9.367563 9.418645 10.652604 10.717264 9.183174 11.959360 12.661770 12.308315 3.551524 5.872863 5.475419 5.308807 6.629693 6.679412 5.338149 5.668065 4.114351 8.107047 3.132057 3.784855 2.593695 0.000000 5.869987 4.370832 10.261684 3.966692 2.712506 4.102819 4.383087 4.985267 2.718428 4.620873 2.187104 6.824342 3.494074 1.090231 7.840945 7.811641 9.060820 9.161359 7.589239 10.368635 10.994765 10.586767 2.053726 4.808930 4.077592 4.399785 5.461137 5.959632 4.973368 5.181101 3.794399 6.423685 3.804634 4.338577 3.801901 1.767910 0.000000 6.756224 5.568443 10.892892 5.285594 3.850014 5.124654 5.983948 6.122439 3.240850 5.683470 2.148781 7.697145 2.785345 1.096770 8.457809 8.882166 10.032729 9.894104 8.894173 11.430468 12.103529 11.676466 3.460244 5.567371 5.731810 6.055411 7.036284 7.160485 6.147088 6.033112 4.117215 7.301096 2.599405 3.789393 3.138179 1.756516 1.769775 0.000000 3.150639 4.418089 2.745911 6.667122 6.422388 5.249100 7.120881 7.614424 7.184726 4.139187 8.024861 2.206699 8.988849 8.402878 1.091274 3.255986 3.240686 2.163100 4.625497 4.602757 5.245375 5.025453 6.457325 5.176574 6.723986 8.191876 7.110356 7.658498 8.628572 7.547539 7.279677 2.391948 8.996866 8.941121 10.008977 9.471588 7.932377 8.392499 0.000000 2.447176 4.449543 2.828200 5.873641 5.838807 4.473259 6.538521 6.531714 6.500830 3.717302 7.518610 2.170965 8.385315 8.185441 1.093311 3.076961 3.081519 2.139001 4.413940 4.436801 5.519371 5.685891 6.162865 4.106861 6.411901 7.610251 6.432221 6.474324 7.603866 6.342471 6.363092 2.979588 8.531987 8.148122 9.405755 9.222491 7.821539 8.327682 1.768728 0.000000 4.039692 4.457581 5.131107 5.752104 6.611594 5.426896 5.168735 6.486901 7.967709 4.451616 9.106620 3.532323 10.424597 9.389318 4.560459 2.150338 2.729168 4.145835 1.090158 2.811844 3.247074 3.530780 6.628933 5.819059 4.959807 6.063635 4.415963 5.943720 7.276517 7.081123 8.152165 3.893441 10.947059 10.405678 11.137593 10.150190 8.581928 9.936264 5.381507 5.136772 0.000000 2.766728 3.114015 5.509401 3.982962 4.876285 3.705785 3.538508 4.768136 6.221654 2.910870 7.384978 2.883882 8.690636 7.744834 4.191132 2.132426 3.270505 4.348486 1.095328 3.978943 4.737178 4.901009 4.985457 4.162242 3.443333 4.518038 2.875592 4.335913 5.584598 5.367640 6.406401 3.298829 9.258845 8.666408 9.385314 8.494140 6.993700 8.350026 5.054214 4.542442 1.776745 0.000000 3.410296 3.040565 5.456130 5.046221 5.611410 4.639731 4.390012 6.131077 7.030191 3.435907 8.021708 2.879314 9.420472 8.091558 4.236379 2.126269 3.237420 4.325119 1.095409 3.907915 4.121839 3.833155 5.391259 5.274934 3.852669 5.310834 3.960470 5.873758 6.871693 6.759411 7.417609 2.766354 9.861611 9.560886 10.124117 8.868016 7.208735 8.562225 4.828052 4.949342 1.776472 1.756112 0.000000 4.963151 6.164837 3.930911 7.371306 8.192930 6.788516 7.117072 7.867100 9.382470 5.873018 10.595721 4.233573 11.769965 11.077757 4.504488 2.809353 2.138757 3.415160 2.993738 1.096539 2.128821 3.216685 8.384409 6.843929 7.045294 8.064960 6.334945 7.208984 8.780832 8.230561 9.357047 4.907466 12.235297 11.587939 12.583942 11.922848 10.383402 11.550462 5.371508 4.954902 2.352851 3.613591 3.846401 0.000000 5.393086 6.890538 2.659123 8.358096 8.975229 7.505425 8.328033 8.874758 10.040956 6.530420 11.219905 4.455717 12.300737 11.752837 4.126665 3.382588 2.121638 2.687561 4.187054 1.095898 2.126656 3.250002 9.189273 7.407732 8.208645 9.346196 7.665541 8.303167 9.872337 9.065476 9.952864 5.162202 12.646391 12.073016 13.204604 12.682985 11.128705 12.097384 4.833678 4.548072 3.839220 4.876073 4.956286 1.748667 0.000000 6.792464 7.643897 4.519281 9.458041 10.126922 8.801889 9.045286 10.150543 11.381985 7.646836 12.498484 5.672309 13.738887 12.789479 5.743609 4.378826 3.498070 4.431774 4.611576 2.194884 1.088624 2.090137 10.125319 8.971442 8.748854 9.976399 8.329548 9.565126 11.038679 10.560411 11.480887 6.009956 14.102308 13.660342 14.576419 13.662668 12.006169 13.151365 6.263107 6.467223 3.926866 5.545223 5.006872 2.520107 2.479245 0.000000 6.796772 7.049919 5.042967 9.485180 9.897311 8.771667 8.950721 10.483254 11.207496 7.406226 12.151271 5.479360 13.475432 12.173512 5.726118 4.513332 4.042760 4.783942 4.699700 3.519839 2.106450 1.085232 9.646305 9.151368 8.380377 9.862232 8.442893 10.104580 11.320874 10.959852 11.515425 5.361235 13.727684 13.580036 14.298815 13.047325 11.305405 12.413969 5.912008 6.709805 4.344834 5.789036 4.563463 4.111757 4.135750 2.419770 0.000000 5.029881 5.356237 3.878247 7.898343 8.196749 7.057726 7.523507 8.948854 9.458406 5.663182 10.392097 3.671784 11.686401 10.462168 3.997350 2.907305 2.655804 3.315328 3.380342 2.828808 2.119893 1.085756 7.972045 7.421348 6.946073 8.501531 7.126818 8.670934 9.826987 9.356335 9.761318 3.526298 11.914075 11.784470 12.537369 11.374943 9.641202 10.679535 4.195475 5.022517 3.411170 4.456330 3.249034 3.558576 3.615925 3.074174 1.848961 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:-.3859,.6109,.3278;.5568,-.2975,-1.519;-4.6208,2.4252,.861;2.5649,-1.4351,.6557;3.2025,-.3049,-.1161;1.8217,-.0967,.5158;2.0906,-2.6487,-.1196;3.0558,-1.7737,2.0509;4.3528,.4798,.3858;.6397,.0426,-.3536;5.4216,.882,-.3204;-1.6512,.823,-.3575;6.5189,1.6855,.3308;5.6506,.5933,-1.7809;-2.3102,2.1034,.1491;-2.6282,-.2869,-.0259;-3.7925,.2034,.4504;-3.7138,1.6706,.5339;-2.2711,-1.7077,-.2798;-5.0351,-.549,.8159;-5.9349,-.904,-.3453;-5.69,-.6886,-1.6361;3.1506,-.4396,-1.1903;1.7796,.4985,1.4196;1.758,-2.3974,-1.1267;2.9102,-3.3702,-.2021;1.2636,-3.1426,.4019;2.2753,-2.3042,2.6058;3.9306,-2.4301,1.9921;3.3354,-.8908,2.6275;4.3137,.7546,1.4368;-1.46,.8483,-1.4315;6.6447,2.6514,-.1738;6.3197,1.8757,1.3883;7.4815,1.1655,.2507;6.593,.0484,-1.9149;4.8564,.0068,-2.2433;5.7519,1.53,-2.3423;-2.339,2.907,-.5886;-1.7987,2.4778,1.04;-3.0701,-2.3911,.0083;-1.3619,-1.9773,.2683;-2.0498,-1.853,-1.3427;-4.7739,-1.4726,1.3461;-5.6138,.0503,1.5279;-6.8662,-1.388,-.0561;-6.4043,-.9858,-2.3971;-4.7788,-.2093,-1.9807; 0.6302308 0.1074460 0.1015304 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= 1.49D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.05D-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= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.648807909927 -965.648807910 1 9.613158264643e+02 -5.789514721827e+03 2.091367083074e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 48. Will process 49 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 14949 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 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= 2.44D+02 6.10D+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= 3.19D+01 1.54D+00. 144 vectors produced by pass 2 Test12= 4.57D-14 1.00D-09 XBig12= 2.92D-01 7.60D-02. 144 vectors produced by pass 3 Test12= 4.57D-14 1.00D-09 XBig12= 9.11D-04 2.85D-03. 144 vectors produced by pass 4 Test12= 4.57D-14 1.00D-09 XBig12= 2.01D-06 1.08D-04. 111 vectors produced by pass 5 Test12= 4.57D-14 1.00D-09 XBig12= 3.31D-09 3.13D-06. 33 vectors produced by pass 6 Test12= 4.57D-14 1.00D-09 XBig12= 4.65D-12 1.73D-07. 3 vectors produced by pass 7 Test12= 4.57D-14 1.00D-09 XBig12= 5.94D-15 6.54D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 867 with 147 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 322.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 381.226 -3.919 299.214 -27.726 3.215 288.429 376.958 -15.172 317.634 -37.590 5.417 325.039 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48009.600S 2025-01-27T16:11:17.000 -19.17516 -19.11881 -19.11813 -10.31154 -10.26416 -10.24372 -10.20759 -10.19931 -10.18766 -10.18588 -10.18427 -10.17866 -10.17835 -10.17829 -10.17616 -10.16996 -10.16162 -10.15966 -10.15839 -10.15664 -10.15630 -10.15601 -1.11356 -1.04795 -1.02935 -0.88527 -0.87226 -0.80699 -0.80284 -0.76259 -0.74607 -0.73331 -0.70998 -0.69111 -0.68713 -0.68082 -0.67232 -0.63052 -0.57962 -0.56688 -0.56192 -0.55481 -0.53628 -0.51672 -0.49928 -0.49043 -0.47986 -0.47281 -0.46859 -0.46693 -0.45620 -0.44750 -0.43960 -0.43081 -0.42881 -0.42542 -0.42016 -0.41562 -0.40833 -0.39939 -0.39741 -0.39159 -0.38903 -0.38311 -0.38034 -0.37940 -0.37873 -0.36990 -0.36796 -0.36370 -0.35695 -0.35243 -0.34900 -0.32862 -0.31894 -0.31291 -0.29431 -0.28217 -0.27031 -0.26590 -0.26000 -0.22757 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2.18622 2.19098 2.21098 2.21936 2.23141 2.23655 2.24688 2.26914 2.28846 2.29968 2.31461 2.32263 2.33374 2.35025 2.36856 2.37937 2.39075 2.40781 2.41578 2.42725 2.44137 2.45069 2.45978 2.47361 2.47600 2.47948 2.48764 2.50078 2.51080 2.51544 2.52137 2.53100 2.54304 2.54505 2.54992 2.55235 2.55529 2.56383 2.56661 2.57372 2.58187 2.58909 2.59950 2.61094 2.61633 2.62867 2.63194 2.64016 2.64686 2.66042 2.66640 2.67544 2.68382 2.69459 2.69703 2.70681 2.72619 2.73380 2.74222 2.75012 2.75365 2.76318 2.76609 2.77339 2.79193 2.79538 2.81254 2.82998 2.84021 2.84819 2.85340 2.85730 2.87586 2.87613 2.88500 2.89193 2.89682 2.90678 2.91843 2.92799 2.94013 2.94996 2.95526 2.96442 2.98037 2.98303 3.00274 3.01874 3.05398 3.06178 3.07317 3.07688 3.09050 3.10703 3.11211 3.13475 3.14535 3.15565 3.16383 3.19402 3.20988 3.21387 3.22353 3.23612 3.25463 3.26962 3.29013 3.31081 3.34574 3.35626 3.36942 3.37513 3.45384 3.50403 3.53004 3.55102 3.58410 3.62085 3.65708 3.67238 3.68802 3.70529 3.76224 3.76756 3.78109 3.80082 3.81339 3.81863 3.82811 3.83423 3.84062 3.84404 3.85315 3.85574 3.86812 3.88951 3.92425 3.98999 4.04963 4.09613 4.15611 4.17042 4.20975 4.26525 4.28077 4.30206 4.31276 4.40438 4.45134 4.53371 4.57096 4.59780 5.07594 5.10494 5.13788 5.21870 5.29412 5.38670 5.66643 5.73981 5.91127 23.65071 23.69581 23.77472 23.80717 23.83222 23.86378 23.88787 23.89297 23.90577 23.93974 23.95119 23.97507 23.99479 23.99584 24.00208 24.01891 24.19973 24.24978 24.27441 49.93004 50.02357 50.02806 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 0.136484 -0.317879 -0.418252 0.326876 0.528282 -0.097385 -0.596345 -0.566259 -0.129153 -0.425105 0.112557 -0.681128 -0.639645 -0.773174 -0.354403 0.653619 1.174798 -0.341253 -0.688640 -0.905717 0.044422 -0.502483 0.167050 0.186899 0.160511 0.161014 0.153532 0.161738 0.158601 0.148711 0.131028 0.234628 0.156525 0.148036 0.158046 0.162113 0.149648 0.160750 0.219302 0.228230 0.176360 0.191002 0.202884 0.188923 0.186739 0.160453 0.156193 0.150869 -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 0.136484 -0.317879 -0.418252 0.326876 0.695332 0.089514 -0.121288 -0.097209 0.001875 -0.425105 0.112557 -0.446500 -0.177037 -0.300663 0.093129 0.653619 1.174798 -0.341253 -0.118395 -0.530055 0.204875 -0.195422 0.00000 1.75724103e+00 -1.50811667e+00 3.56743391e-01 3.81225800e+02 -3.91898845e+00 2.99213881e+02 -2.77259560e+01 3.21466336e+00 2.88429451e+02 -11.0370 -3.5330 -0.0002 0.0006 0.0009 3.6879 12.4828 15.9139 29.2701 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 12.2149 15.2556 29.0923 33.1509 42.6281 68.6176 79.6347 84.7038 102.2923 117.9633 123.4708 128.6090 140.7668 158.2843 175.0727 185.4233 188.7478 213.1464 228.6128 248.8170 275.4625 290.3326 304.3034 308.3934 315.9266 343.9541 356.3005 372.2488 400.6325 437.6831 443.7238 470.9457 490.5431 511.4178 536.8674 548.2493 556.1133 593.6243 609.9448 634.1200 658.2362 678.8793 742.5775 765.6581 794.9487 833.4340 836.0814 856.1677 879.2554 894.7020 918.1323 926.7756 943.1275 960.7299 968.1724 975.2455 979.2526 990.9685 1008.0548 1012.1990 1027.9767 1034.2040 1045.8702 1051.4022 1061.4016 1062.5844 1076.7649 1090.6711 1098.7939 1100.0657 1116.7066 1131.1560 1164.8753 1173.9844 1185.8924 1210.8757 1212.5907 1239.9124 1259.3775 1278.6037 1314.2578 1316.9069 1321.1859 1333.0923 1347.3297 1364.7080 1377.4939 1395.3446 1409.6942 1411.4039 1413.6183 1416.3108 1421.9973 1432.5531 1437.3886 1452.6209 1456.0128 1460.5055 1472.5745 1475.5954 1476.6100 1478.5048 1481.2863 1484.2507 1484.7934 1494.4259 1500.9012 1672.8125 1691.3681 1708.8563 1715.5485 1718.0077 3000.1967 3008.5359 3016.3916 3020.3190 3020.8323 3024.4459 3042.3319 3046.7262 3048.9355 3063.1595 3068.4783 3071.7257 3073.5496 3086.7632 3089.8978 3108.2521 3113.1186 3114.6073 3121.2300 3122.9043 3124.1698 3132.9985 3134.4848 3162.5732 3172.9788 3207.4896 4.2285 4.0378 3.5566 3.9842 4.4676 3.8723 3.7810 4.0325 3.3068 2.0219 1.1264 2.8689 2.7590 2.7836 1.3240 1.3149 1.2614 1.7852 2.4720 1.3668 3.4693 3.7691 2.6795 2.8297 3.1979 4.1477 2.9972 3.5714 2.5161 2.7936 2.9024 2.5850 2.9158 2.7555 3.2664 2.8166 1.5002 2.9596 3.5328 3.9879 3.8949 4.6269 4.4689 4.0939 3.7433 3.5134 3.5055 2.6344 1.6484 2.5722 2.7506 3.3172 1.3768 1.7369 1.4018 1.5966 1.6317 1.7728 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Gaussian 16 27-Jan-2025 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=n-Octanol) 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=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Allethrin CONF81 octanol 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 1771.2305420915 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 -0.0488538817 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263633 0.000000 4.637946 6.315376 0.000000 3.605661 3.171153 8.159557 0.000000 3.729854 2.994631 8.343336 1.509855 0.000000 2.325784 2.404270 6.927074 1.537295 1.532730 0.000000 4.118006 3.136725 8.470464 1.516237 2.594182 2.643609 0.000000 4.527737 4.600889 8.830420 1.517250 2.622006 2.586858 2.531468 0.000000 4.740821 4.317666 9.194293 2.633710 1.480190 2.599216 3.893688 3.087601 0.000000 1.356138 1.216783 5.901287 2.628435 2.597056 1.473844 3.066395 3.862357 3.811121 0.000000 5.849781 5.147274 10.228662 3.805604 2.524876 3.823159 4.858198 4.274698 1.342670 4.855072 0.000000 1.454572 2.734881 3.587487 4.888932 4.988871 3.697246 5.109848 5.890614 6.059590 2.420254 7.073155 0.000000 6.987896 6.549907 11.176785 5.047570 3.893614 5.027393 6.212758 5.188270 2.479664 6.142657 1.507892 8.244334 0.000000 6.394215 5.177790 10.762758 4.424183 3.093827 4.517960 5.093550 5.197966 2.528243 5.239213 1.506365 7.442839 2.531109 0.000000 2.441875 4.094700 2.439019 6.045240 6.021645 4.695496 6.482458 6.887877 6.862062 3.633481 7.841747 1.526608 8.840891 8.329516 0.000000 2.441125 3.517519 3.480352 5.362005 5.831361 4.486719 5.277641 6.231449 7.034999 3.300786 8.139506 1.515339 9.364121 8.508408 2.417748 0.000000 3.433134 4.800558 2.406506 6.568386 7.036270 5.622578 6.562790 7.305446 8.150255 4.507463 9.271149 2.371028 10.418087 9.711005 2.428611 1.350180 0.000000 3.498719 5.130861 1.224299 7.005950 7.222234 5.810837 7.264660 7.745488 8.155405 4.732017 9.209106 2.401568 10.234786 9.706305 1.518387 2.307403 1.471736 0.000000 3.049441 3.394281 4.889065 4.933243 5.652873 4.469801 4.464965 5.814846 7.007471 3.397364 8.117032 2.606634 9.442005 8.384630 3.835356 1.486750 2.549471 3.762492 0.000000 4.816486 6.064916 3.003254 7.653130 8.293676 6.878168 7.487255 8.275667 9.453838 5.824180 10.615087 3.835294 11.778040 11.055855 3.860625 2.563298 1.497834 2.598400 3.190985 0.000000 5.791372 6.624759 3.777011 8.575046 9.159887 7.845883 8.216079 9.345089 10.406088 6.642474 11.496124 4.618732 12.738162 11.769789 4.735767 3.378970 2.539536 3.512089 3.751472 1.511340 0.000000 5.803410 6.260127 4.132120 8.599649 9.029633 7.836234 8.165780 9.553033 10.310757 6.499656 11.298943 4.497940 12.592203 11.413797 4.733441 3.482660 2.957948 3.765622 3.816661 2.541787 1.331367 0.000000 3.989316 2.618450 8.532825 2.177630 1.083844 2.189617 2.674008 3.506331 2.185106 2.690163 2.767813 5.034408 4.263248 2.768690 6.171041 5.896890 7.163259 7.385569 5.642030 8.428643 9.136568 8.855388 0.000000 2.427794 3.280909 6.707416 2.222396 2.242427 1.083051 3.517226 2.681403 2.773152 2.156761 4.054454 3.877430 5.005534 5.023678 4.573499 4.704804 5.663505 5.686539 4.915674 6.921087 8.037174 8.157352 3.093773 0.000000 3.970096 2.450858 8.240025 2.180377 2.736096 2.827525 1.089902 3.488556 4.159187 2.793178 4.982617 4.752454 6.438971 4.952207 6.199697 4.990465 6.329301 7.017705 4.174611 7.303202 7.875465 7.658574 2.403419 3.856222 0.000000 5.195588 4.088330 9.562068 2.144710 3.080421 3.523641 1.095065 2.765166 4.153256 4.101851 4.939905 6.197898 6.234338 5.070662 7.572135 6.341251 7.623842 8.356441 5.442113 8.492544 9.183651 9.122052 3.102084 4.344564 1.768781 0.000000 4.100590 3.504832 8.114003 2.161806 3.475658 3.098668 1.095367 2.793755 4.760832 3.332465 5.831674 4.979831 7.136816 6.161781 6.352697 4.845988 6.063164 6.925270 3.875297 6.824307 7.575493 7.650374 3.660915 3.815710 1.770949 1.768635 0.000000 4.557311 4.898369 8.542108 2.154532 3.502275 3.073591 2.753319 1.094782 4.122559 4.115905 5.349217 5.829097 6.253152 6.247564 6.818316 5.919405 6.910279 7.480769 5.417790 7.728232 8.836114 9.167881 4.318993 3.083477 3.769305 3.069865 2.565881 0.000000 5.536202 5.315881 9.898464 2.154300 3.080780 3.474427 2.809464 1.095259 3.350504 4.737757 4.305874 6.874618 5.137782 5.131754 7.930779 7.189118 8.304146 8.796592 6.644203 9.236096 10.252880 10.428512 3.833844 3.678427 3.801071 2.596152 3.185883 1.769926 0.000000 4.625130 5.026534 8.798731 2.185819 2.808605 2.716843 3.490934 1.090999 2.817558 4.126120 4.023012 6.059229 4.695335 5.195823 6.854265 6.555146 7.532908 7.786938 6.368151 8.571106 9.735360 9.983893 3.848802 2.410280 4.341873 3.786190 3.783746 1.767007 1.768413 0.000000 4.830841 4.894755 9.107575 2.909224 2.183848 2.789913 4.352906 2.890017 1.087056 4.148614 2.081165 6.229399 2.636752 3.488165 6.881452 7.170404 8.184648 8.129983 7.236745 9.459651 10.533864 10.564156 3.111413 2.547096 4.799854 4.655162 5.056003 3.857277 3.255358 2.254350 0.000000 2.074819 2.321120 4.211012 5.076406 4.979783 3.931149 5.153274 6.276422 6.101343 2.493926 6.970752 1.091103 8.213964 7.123737 2.190129 2.151460 3.065612 3.101422 2.918407 4.447933 4.927016 4.505251 4.793135 4.329675 4.580723 6.197204 5.167765 6.339538 7.178219 6.518833 6.447606 0.000000 7.337865 6.897001 11.315150 5.833768 4.537862 5.593720 6.988167 6.116522 3.206543 6.549652 2.155976 8.497030 1.097062 2.794111 8.977494 9.728407 10.738632 10.428924 9.924982 12.150673 13.073548 12.862343 4.774543 5.553682 7.090712 7.085721 7.928355 7.167771 6.154593 5.598725 3.409604 8.397547 0.000000 6.905696 6.810744 10.966898 5.059300 4.090884 4.988372 6.374126 4.940688 2.611923 6.217411 2.171078 8.227481 1.092784 3.483761 8.721374 9.313473 10.292357 10.071913 9.456488 11.624813 12.684918 12.647356 4.696048 4.744440 6.737451 6.455519 7.191707 5.942332 4.961013 4.253761 2.298447 8.338436 1.774185 0.000000 7.887308 7.295533 12.182984 5.576797 4.539510 5.804978 6.614220 5.609569 3.205856 6.959626 2.156372 9.159417 1.097026 2.794166 9.837112 10.217258 11.316804 11.210360 10.180937 12.646111 13.588226 13.434596 4.838372 5.858606 6.881138 6.455613 7.566099 6.685126 5.345055 5.202642 3.407438 9.103902 1.757410 1.774416 0.000000 7.351917 6.059117 11.794222 5.003464 3.854379 5.356782 5.547007 5.617802 3.240057 6.154601 2.147038 8.425738 2.780090 1.096795 9.367563 9.418645 10.652604 10.717264 9.183174 11.959360 12.661770 12.308315 3.551524 5.872863 5.475419 5.308807 6.629693 6.679412 5.338149 5.668065 4.114351 8.107047 3.132057 3.784855 2.593695 0.000000 5.869987 4.370832 10.261684 3.966692 2.712506 4.102819 4.383087 4.985267 2.718428 4.620873 2.187104 6.824342 3.494074 1.090231 7.840945 7.811641 9.060820 9.161359 7.589239 10.368635 10.994765 10.586767 2.053726 4.808930 4.077592 4.399785 5.461137 5.959632 4.973368 5.181101 3.794399 6.423685 3.804634 4.338577 3.801901 1.767910 0.000000 6.756224 5.568443 10.892892 5.285594 3.850014 5.124654 5.983948 6.122439 3.240850 5.683470 2.148781 7.697145 2.785345 1.096770 8.457809 8.882166 10.032729 9.894104 8.894173 11.430468 12.103529 11.676466 3.460244 5.567371 5.731810 6.055411 7.036284 7.160485 6.147088 6.033112 4.117215 7.301096 2.599405 3.789393 3.138179 1.756516 1.769775 0.000000 3.150639 4.418089 2.745911 6.667122 6.422388 5.249100 7.120881 7.614424 7.184726 4.139187 8.024861 2.206699 8.988849 8.402878 1.091274 3.255986 3.240686 2.163100 4.625497 4.602757 5.245375 5.025453 6.457325 5.176574 6.723986 8.191876 7.110356 7.658498 8.628572 7.547539 7.279677 2.391948 8.996866 8.941121 10.008977 9.471588 7.932377 8.392499 0.000000 2.447176 4.449543 2.828200 5.873641 5.838807 4.473259 6.538521 6.531714 6.500830 3.717302 7.518610 2.170965 8.385315 8.185441 1.093311 3.076961 3.081519 2.139001 4.413940 4.436801 5.519371 5.685891 6.162865 4.106861 6.411901 7.610251 6.432221 6.474324 7.603866 6.342471 6.363092 2.979588 8.531987 8.148122 9.405755 9.222491 7.821539 8.327682 1.768728 0.000000 4.039692 4.457581 5.131107 5.752104 6.611594 5.426896 5.168735 6.486901 7.967709 4.451616 9.106620 3.532323 10.424597 9.389318 4.560459 2.150338 2.729168 4.145835 1.090158 2.811844 3.247074 3.530780 6.628933 5.819059 4.959807 6.063635 4.415963 5.943720 7.276517 7.081123 8.152165 3.893441 10.947059 10.405678 11.137593 10.150190 8.581928 9.936264 5.381507 5.136772 0.000000 2.766728 3.114015 5.509401 3.982962 4.876285 3.705785 3.538508 4.768136 6.221654 2.910870 7.384978 2.883882 8.690636 7.744834 4.191132 2.132426 3.270505 4.348486 1.095328 3.978943 4.737178 4.901009 4.985457 4.162242 3.443333 4.518038 2.875592 4.335913 5.584598 5.367640 6.406401 3.298829 9.258845 8.666408 9.385314 8.494140 6.993700 8.350026 5.054214 4.542442 1.776745 0.000000 3.410296 3.040565 5.456130 5.046221 5.611410 4.639731 4.390012 6.131077 7.030191 3.435907 8.021708 2.879314 9.420472 8.091558 4.236379 2.126269 3.237420 4.325119 1.095409 3.907915 4.121839 3.833155 5.391259 5.274934 3.852669 5.310834 3.960470 5.873758 6.871693 6.759411 7.417609 2.766354 9.861611 9.560886 10.124117 8.868016 7.208735 8.562225 4.828052 4.949342 1.776472 1.756112 0.000000 4.963151 6.164837 3.930911 7.371306 8.192930 6.788516 7.117072 7.867100 9.382470 5.873018 10.595721 4.233573 11.769965 11.077757 4.504488 2.809353 2.138757 3.415160 2.993738 1.096539 2.128821 3.216685 8.384409 6.843929 7.045294 8.064960 6.334945 7.208984 8.780832 8.230561 9.357047 4.907466 12.235297 11.587939 12.583942 11.922848 10.383402 11.550462 5.371508 4.954902 2.352851 3.613591 3.846401 0.000000 5.393086 6.890538 2.659123 8.358096 8.975229 7.505425 8.328033 8.874758 10.040956 6.530420 11.219905 4.455717 12.300737 11.752837 4.126665 3.382588 2.121638 2.687561 4.187054 1.095898 2.126656 3.250002 9.189273 7.407732 8.208645 9.346196 7.665541 8.303167 9.872337 9.065476 9.952864 5.162202 12.646391 12.073016 13.204604 12.682985 11.128705 12.097384 4.833678 4.548072 3.839220 4.876073 4.956286 1.748667 0.000000 6.792464 7.643897 4.519281 9.458041 10.126922 8.801889 9.045286 10.150543 11.381985 7.646836 12.498484 5.672309 13.738887 12.789479 5.743609 4.378826 3.498070 4.431774 4.611576 2.194884 1.088624 2.090137 10.125319 8.971442 8.748854 9.976399 8.329548 9.565126 11.038679 10.560411 11.480887 6.009956 14.102308 13.660342 14.576419 13.662668 12.006169 13.151365 6.263107 6.467223 3.926866 5.545223 5.006872 2.520107 2.479245 0.000000 6.796772 7.049919 5.042967 9.485180 9.897311 8.771667 8.950721 10.483254 11.207496 7.406226 12.151271 5.479360 13.475432 12.173512 5.726118 4.513332 4.042760 4.783942 4.699700 3.519839 2.106450 1.085232 9.646305 9.151368 8.380377 9.862232 8.442893 10.104580 11.320874 10.959852 11.515425 5.361235 13.727684 13.580036 14.298815 13.047325 11.305405 12.413969 5.912008 6.709805 4.344834 5.789036 4.563463 4.111757 4.135750 2.419770 0.000000 5.029881 5.356237 3.878247 7.898343 8.196749 7.057726 7.523507 8.948854 9.458406 5.663182 10.392097 3.671784 11.686401 10.462168 3.997350 2.907305 2.655804 3.315328 3.380342 2.828808 2.119893 1.085756 7.972045 7.421348 6.946073 8.501531 7.126818 8.670934 9.826987 9.356335 9.761318 3.526298 11.914075 11.784470 12.537369 11.374943 9.641202 10.679535 4.195475 5.022517 3.411170 4.456330 3.249034 3.558576 3.615925 3.074174 1.848961 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:-.3859,.6109,.3278;.5568,-.2975,-1.519;-4.6208,2.4252,.861;2.5649,-1.4351,.6557;3.2025,-.3049,-.1161;1.8217,-.0967,.5158;2.0906,-2.6487,-.1196;3.0558,-1.7737,2.0509;4.3528,.4798,.3858;.6397,.0426,-.3536;5.4216,.882,-.3204;-1.6512,.823,-.3575;6.5189,1.6855,.3308;5.6506,.5933,-1.7809;-2.3102,2.1034,.1491;-2.6282,-.2869,-.0259;-3.7925,.2034,.4504;-3.7138,1.6706,.5339;-2.2711,-1.7077,-.2798;-5.0351,-.549,.8159;-5.9349,-.904,-.3453;-5.69,-.6886,-1.6361;3.1506,-.4396,-1.1903;1.7796,.4985,1.4196;1.758,-2.3974,-1.1267;2.9102,-3.3702,-.2021;1.2636,-3.1426,.4019;2.2753,-2.3042,2.6058;3.9306,-2.4301,1.9921;3.3354,-.8908,2.6275;4.3137,.7546,1.4368;-1.46,.8483,-1.4315;6.6447,2.6514,-.1738;6.3197,1.8757,1.3883;7.4815,1.1655,.2507;6.593,.0484,-1.9149;4.8564,.0068,-2.2433;5.7519,1.53,-2.3423;-2.339,2.907,-.5886;-1.7987,2.4778,1.04;-3.0701,-2.3911,.0083;-1.3619,-1.9773,.2683;-2.0498,-1.853,-1.3427;-4.7739,-1.4726,1.3461;-5.6138,.0503,1.5279;-6.8662,-1.388,-.0561;-6.4043,-.9858,-2.3971;-4.7788,-.2093,-1.9807; 0.6302308 0.1074460 0.1015304 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= 1.49D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.05D-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= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.648807909948 -965.648807910 1 9.613158252705e+02 -5.789514721245e+03 2.091367083686e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT383.200S 2025-01-27T16:12:07.000 -19.17516 -19.11881 -19.11813 -10.31154 -10.26416 -10.24372 -10.20759 -10.19931 -10.18766 -10.18588 -10.18427 -10.17866 -10.17835 -10.17829 -10.17616 -10.16996 -10.16162 -10.15966 -10.15839 -10.15664 -10.15630 -10.15601 -1.11356 -1.04795 -1.02935 -0.88527 -0.87226 -0.80699 -0.80284 -0.76259 -0.74607 -0.73331 -0.70998 -0.69111 -0.68713 -0.68082 -0.67232 -0.63052 -0.57962 -0.56688 -0.56192 -0.55481 -0.53628 -0.51672 -0.49928 -0.49043 -0.47986 -0.47281 -0.46859 -0.46693 -0.45620 -0.44750 -0.43960 -0.43081 -0.42881 -0.42542 -0.42016 -0.41562 -0.40833 -0.39939 -0.39741 -0.39159 -0.38903 -0.38311 -0.38034 -0.37940 -0.37873 -0.36990 -0.36796 -0.36370 -0.35695 -0.35243 -0.34900 -0.32862 -0.31894 -0.31291 -0.29431 -0.28217 -0.27031 -0.26590 -0.26000 -0.22757 -0.06018 -0.01513 0.00106 0.00386 0.01023 0.01456 0.01930 0.02096 0.02207 0.02984 0.03094 0.03645 0.03949 0.04189 0.04811 0.05048 0.05241 0.05458 0.05888 0.06086 0.06321 0.06582 0.06988 0.07329 0.07659 0.07948 0.08352 0.08497 0.08677 0.08845 0.09533 0.09797 0.10139 0.10239 0.10654 0.11157 0.11415 0.11790 0.12330 0.12481 0.12579 0.12930 0.13155 0.13378 0.13750 0.13922 0.13981 0.14270 0.14389 0.15168 0.15363 0.15607 0.15662 0.16241 0.16610 0.16857 0.17111 0.17490 0.17763 0.18164 0.18369 0.18497 0.18944 0.19126 0.19423 0.19966 0.20122 0.20326 0.20369 0.20824 0.21084 0.21121 0.21290 0.21456 0.21743 0.22020 0.22395 0.22757 0.23108 0.23290 0.23607 0.23676 0.23793 0.24293 0.24486 0.24539 0.24662 0.25001 0.25194 0.25489 0.25905 0.25952 0.26567 0.26758 0.27332 0.27528 0.27650 0.28096 0.28225 0.28444 0.28622 0.29014 0.29381 0.29665 0.30036 0.30279 0.30584 0.30974 0.31172 0.31726 0.32003 0.32274 0.32601 0.32969 0.33216 0.33849 0.34838 0.34989 0.35353 0.35893 0.36336 0.36596 0.36990 0.37272 0.37665 0.38154 0.38527 0.38963 0.39774 0.40201 0.40622 0.42039 0.42425 0.42679 0.43513 0.43764 0.43900 0.45148 0.45440 0.46133 0.46396 0.46976 0.47967 0.48750 0.48872 0.49483 0.50708 0.50769 0.52233 0.52689 0.53217 0.53613 0.54311 0.54899 0.55351 0.55912 0.56684 0.57222 0.57674 0.58353 0.58930 0.59150 0.60165 0.60926 0.61269 0.61592 0.62297 0.62703 0.62813 0.63148 0.63784 0.64029 0.64695 0.64846 0.65128 0.65862 0.66490 0.66600 0.66921 0.67525 0.68079 0.68165 0.68387 0.68818 0.69279 0.69545 0.69843 0.70335 0.70404 0.71133 0.71221 0.71816 0.72058 0.72340 0.73060 0.73240 0.73990 0.74161 0.74355 0.74845 0.75441 0.76184 0.76655 0.76835 0.77110 0.77573 0.78566 0.78952 0.79460 0.80164 0.80449 0.81628 0.82400 0.83027 0.83572 0.84169 0.84858 0.85699 0.86185 0.87669 0.88740 0.89479 0.90446 0.91264 0.92535 0.93196 0.93460 0.94109 0.94748 0.96792 0.98640 0.99014 1.00262 1.00520 1.01112 1.04015 1.04693 1.06698 1.07446 1.08206 1.08772 1.09872 1.10804 1.11020 1.12412 1.13187 1.14779 1.15319 1.15816 1.16785 1.18909 1.19047 1.19295 1.21023 1.22312 1.24627 1.25185 1.26144 1.27810 1.28667 1.29230 1.31139 1.31889 1.32931 1.35260 1.36284 1.37381 1.37857 1.38640 1.40090 1.40586 1.41528 1.42344 1.42923 1.43781 1.45163 1.45822 1.46290 1.46753 1.47158 1.47228 1.47777 1.48058 1.49186 1.50125 1.50691 1.51131 1.52104 1.52315 1.53133 1.53425 1.54754 1.55836 1.56596 1.56983 1.57247 1.58467 1.58724 1.58906 1.59818 1.60559 1.61163 1.61984 1.62621 1.63042 1.63620 1.64068 1.64528 1.65451 1.66032 1.66838 1.67378 1.68190 1.68651 1.69057 1.69883 1.69970 1.70807 1.71237 1.71650 1.72415 1.73237 1.73420 1.73929 1.74558 1.75291 1.76129 1.77162 1.77830 1.78535 1.79367 1.80126 1.80880 1.81800 1.82798 1.83608 1.83892 1.84879 1.85837 1.86572 1.87498 1.89069 1.89685 1.89958 1.90262 1.92020 1.92110 1.93557 1.95096 1.95694 1.96505 1.97570 1.98926 2.00031 2.01023 2.02147 2.03379 2.04342 2.04867 2.05437 2.06516 2.07479 2.09575 2.09900 2.10608 2.11043 2.12214 2.13305 2.14144 2.14602 2.15943 2.16520 2.17753 2.18256 2.18622 2.19098 2.21098 2.21936 2.23141 2.23655 2.24688 2.26914 2.28846 2.29968 2.31461 2.32263 2.33374 2.35025 2.36856 2.37937 2.39075 2.40781 2.41578 2.42725 2.44137 2.45069 2.45978 2.47361 2.47600 2.47948 2.48764 2.50078 2.51080 2.51544 2.52137 2.53100 2.54304 2.54505 2.54992 2.55235 2.55529 2.56383 2.56661 2.57372 2.58187 2.58909 2.59950 2.61094 2.61633 2.62867 2.63194 2.64016 2.64686 2.66042 2.66640 2.67544 2.68382 2.69459 2.69703 2.70681 2.72619 2.73380 2.74222 2.75012 2.75365 2.76318 2.76609 2.77339 2.79193 2.79538 2.81254 2.82998 2.84021 2.84819 2.85340 2.85730 2.87586 2.87613 2.88500 2.89193 2.89682 2.90678 2.91843 2.92799 2.94013 2.94996 2.95526 2.96442 2.98037 2.98303 3.00274 3.01874 3.05398 3.06178 3.07317 3.07688 3.09050 3.10703 3.11211 3.13475 3.14535 3.15565 3.16383 3.19402 3.20988 3.21387 3.22353 3.23612 3.25463 3.26962 3.29013 3.31081 3.34574 3.35626 3.36942 3.37513 3.45384 3.50403 3.53004 3.55102 3.58410 3.62085 3.65708 3.67238 3.68802 3.70529 3.76224 3.76756 3.78109 3.80082 3.81339 3.81863 3.82811 3.83423 3.84062 3.84404 3.85315 3.85574 3.86812 3.88951 3.92425 3.98999 4.04963 4.09613 4.15611 4.17042 4.20975 4.26525 4.28077 4.30206 4.31276 4.40438 4.45134 4.53371 4.57096 4.59780 5.07594 5.10494 5.13788 5.21870 5.29412 5.38670 5.66643 5.73981 5.91127 23.65071 23.69581 23.77472 23.80717 23.83222 23.86378 23.88787 23.89297 23.90577 23.93974 23.95119 23.97507 23.99479 23.99584 24.00208 24.01891 24.19973 24.24978 24.27441 49.93004 50.02357 50.02806 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 0.136484 -0.317879 -0.418252 0.326876 0.528282 -0.097385 -0.596345 -0.566259 -0.129153 -0.425105 0.112557 -0.681128 -0.639645 -0.773174 -0.354403 0.653619 1.174798 -0.341253 -0.688641 -0.905717 0.044423 -0.502483 0.167050 0.186899 0.160511 0.161014 0.153532 0.161738 0.158601 0.148711 0.131028 0.234628 0.156525 0.148036 0.158046 0.162113 0.149648 0.160750 0.219302 0.228230 0.176360 0.191002 0.202884 0.188923 0.186739 0.160453 0.156193 0.150869 -0.00000 4.4665 -3.8332 0.9068 5.9553 -143.1185 -139.0686 -135.2923 22.7839 5.9736 -6.9603 -3.9587 0.0912 3.8675 22.7839 5.9736 -6.9603 173.1301 -21.5258 5.8936 50.3280 -113.5738 -28.3062 1.1542 3.2087 -8.8913 23.7582 -12582.6526 -1729.5879 -929.8472 766.1819 -37.9298 101.8484 -47.3835 19.9565 6.4423 -2601.8516 -2173.9936 -433.5655 -118.1952 36.3146 22.4308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2025-01-27T00:00:00.000 0 Wavefunction Allethrin CONF81octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6488079 RMSD=2.638e-09 Dipole=-1.7677678,-1.4819352,-0.4104111 Quadrupole=-3.4303217,0.2427297,3.187592,-17.056134,4.0831799,4.8303512 PG=C01 [X(C19H26O3)] 0 0.3029585973 0.5541132627 -0.3007919736 0 -0.6758298243 -0.3786865579 1.5146676286 0 4.5640955781 2.3321144813 -0.7389319935 0 -2.664257444 -1.4531759747 -0.709705904 0 -3.300910888 -0.330869506 0.0743624259 0 -1.9089871213 -0.1258203421 -0.5337204767 0 -2.2140730039 -2.686272703 0.0490967173 0 -3.1384484178 -1.7600187185 -2.1179093099 0 -4.4354820965 0.475639377 -0.4288814726 0 -0.7383540092 -0.0157879645 0.3549452473 0 -5.5100496878 0.8760357987 0.2695088348 0 1.5604618496 0.7394790586 0.4063899193 0 -6.58928387 1.703507718 -0.3818598294 0 -5.7632305804 0.5622317007 1.7209089112 0 2.2402330824 2.0220271136 -0.0663814805 0 2.5302827711 -0.3745126333 0.0676834578 0 3.7065250892 0.1120115266 -0.3825769362 0 3.6446117509 1.5813519348 -0.4392435835 0 2.1546028855 -1.7958382206 0.2893216572 0 4.9461842119 -0.6467291681 -0.7446071674 0 5.8253669046 -1.0333761984 0.4223073467 0 5.5641343645 -0.8397361878 1.713353205 0 -3.2660194871 -0.4863643012 1.1464266524 0 -1.8475786839 0.4858647397 -1.425386993 0 -1.8934929756 -2.4576651397 1.0653909045 0 -3.0424041401 -3.4002596072 0.10616977 0 -1.3848813751 -3.1791758061 -0.4698608804 0 -2.3556674834 -2.2883972997 -2.6716401435 0 -4.0209659205 -2.4077944436 -2.0841344484 0 -3.4003924712 -0.8633482994 -2.6815101898 0 -4.378335401 0.7698078355 -1.4738169802 0 1.3539694776 0.746546264 1.4777522772 0 -6.712127057 2.6610501798 0.1392608497 0 -6.3727582745 1.9114898943 -1.4325918681 0 -7.5584264774 1.1925882305 -0.3253769439 0 -6.7131898506 0.0251884451 1.8310099771 0 -4.9820279956 -0.0414913027 2.1833424312 0 -5.8627291114 1.4892624523 2.2985064083 0 2.2668021499 2.8111746699 0.6868913869 0 1.7456517377 2.418664795 -0.9571093032 0 2.9503996196 -2.4823141939 -0.0003377957 0 1.2505892226 -2.045155148 -0.2766682749 0 1.9164224327 -1.9588209695 1.3460278267 0 4.6829645753 -1.5573200939 -1.2959118581 0 5.5414274987 -0.0404003267 -1.4367360444 0 6.7555272656 -1.5219350942 0.1373265837 0 6.2641281978 -1.1590358768 2.4787188577 0 4.6531372515 -0.3571559483 2.0540401353 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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:.303,.5541,-.3008;-.6758,-.3787,1.5147;4.5641,2.3321,-.7389;-2.6643,-1.4532,-.7097;-3.3009,-.3309,.0744;-1.909,-.1258,-.5337;-2.2141,-2.6863,.0491;-3.1384,-1.76,-2.1179;-4.4355,.4756,-.4289;-.7384,-.0158,.3549;-5.51,.876,.2695;1.5605,.7395,.4064;-6.5893,1.7035,-.3819;-5.7632,.5622,1.7209;2.2402,2.022,-.0664;2.5303,-.3745,.0677;3.7065,.112,-.3826;3.6446,1.5814,-.4392;2.1546,-1.7958,.2893;4.9462,-.6467,-.7446;5.8254,-1.0334,.4223;5.5641,-.8397,1.7134;-3.266,-.4864,1.1464;-1.8476,.4859,-1.4254;-1.8935,-2.4577,1.0654;-3.0424,-3.4003,.1062;-1.3849,-3.1792,-.4699;-2.3557,-2.2884,-2.6716;-4.021,-2.4078,-2.0841;-3.4004,-.8633,-2.6815;-4.3783,.7698,-1.4738;1.354,.7465,1.4778;-6.7121,2.661,.1393;-6.3728,1.9115,-1.4326;-7.5584,1.1926,-.3254;-6.7132,.0252,1.831;-4.982,-.0415,2.1833;-5.8627,1.4893,2.2985;2.2668,2.8112,.6869;1.7457,2.4187,-.9571;2.9504,-2.4823,-.0003;1.2506,-2.0452,-.2767;1.9164,-1.9588,1.346;4.683,-1.5573,-1.2959;5.5414,-.0404,-1.4367;6.7555,-1.5219,.1373;6.2641,-1.159,2.4787;4.6531,-.3572,2.054; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Allethrin CONF81 octanol 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 1771.2305420915 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 -0.0488538817 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263633 0.000000 4.637946 6.315376 0.000000 3.605661 3.171153 8.159557 0.000000 3.729854 2.994631 8.343336 1.509855 0.000000 2.325784 2.404270 6.927074 1.537295 1.532730 0.000000 4.118006 3.136725 8.470464 1.516237 2.594182 2.643609 0.000000 4.527737 4.600889 8.830420 1.517250 2.622006 2.586858 2.531468 0.000000 4.740821 4.317666 9.194293 2.633710 1.480190 2.599216 3.893688 3.087601 0.000000 1.356138 1.216783 5.901287 2.628435 2.597056 1.473844 3.066395 3.862357 3.811121 0.000000 5.849781 5.147274 10.228662 3.805604 2.524876 3.823159 4.858198 4.274698 1.342670 4.855072 0.000000 1.454572 2.734881 3.587487 4.888932 4.988871 3.697246 5.109848 5.890614 6.059590 2.420254 7.073155 0.000000 6.987896 6.549907 11.176785 5.047570 3.893614 5.027393 6.212758 5.188270 2.479664 6.142657 1.507892 8.244334 0.000000 6.394215 5.177790 10.762758 4.424183 3.093827 4.517960 5.093550 5.197966 2.528243 5.239213 1.506365 7.442839 2.531109 0.000000 2.441875 4.094700 2.439019 6.045240 6.021645 4.695496 6.482458 6.887877 6.862062 3.633481 7.841747 1.526608 8.840891 8.329516 0.000000 2.441125 3.517519 3.480352 5.362005 5.831361 4.486719 5.277641 6.231449 7.034999 3.300786 8.139506 1.515339 9.364121 8.508408 2.417748 0.000000 3.433134 4.800558 2.406506 6.568386 7.036270 5.622578 6.562790 7.305446 8.150255 4.507463 9.271149 2.371028 10.418087 9.711005 2.428611 1.350180 0.000000 3.498719 5.130861 1.224299 7.005950 7.222234 5.810837 7.264660 7.745488 8.155405 4.732017 9.209106 2.401568 10.234786 9.706305 1.518387 2.307403 1.471736 0.000000 3.049441 3.394281 4.889065 4.933243 5.652873 4.469801 4.464965 5.814846 7.007471 3.397364 8.117032 2.606634 9.442005 8.384630 3.835356 1.486750 2.549471 3.762492 0.000000 4.816486 6.064916 3.003254 7.653130 8.293676 6.878168 7.487255 8.275667 9.453838 5.824180 10.615087 3.835294 11.778040 11.055855 3.860625 2.563298 1.497834 2.598400 3.190985 0.000000 5.791372 6.624759 3.777011 8.575046 9.159887 7.845883 8.216079 9.345089 10.406088 6.642474 11.496124 4.618732 12.738162 11.769789 4.735767 3.378970 2.539536 3.512089 3.751472 1.511340 0.000000 5.803410 6.260127 4.132120 8.599649 9.029633 7.836234 8.165780 9.553033 10.310757 6.499656 11.298943 4.497940 12.592203 11.413797 4.733441 3.482660 2.957948 3.765622 3.816661 2.541787 1.331367 0.000000 3.989316 2.618450 8.532825 2.177630 1.083844 2.189617 2.674008 3.506331 2.185106 2.690163 2.767813 5.034408 4.263248 2.768690 6.171041 5.896890 7.163259 7.385569 5.642030 8.428643 9.136568 8.855388 0.000000 2.427794 3.280909 6.707416 2.222396 2.242427 1.083051 3.517226 2.681403 2.773152 2.156761 4.054454 3.877430 5.005534 5.023678 4.573499 4.704804 5.663505 5.686539 4.915674 6.921087 8.037174 8.157352 3.093773 0.000000 3.970096 2.450858 8.240025 2.180377 2.736096 2.827525 1.089902 3.488556 4.159187 2.793178 4.982617 4.752454 6.438971 4.952207 6.199697 4.990465 6.329301 7.017705 4.174611 7.303202 7.875465 7.658574 2.403419 3.856222 0.000000 5.195588 4.088330 9.562068 2.144710 3.080421 3.523641 1.095065 2.765166 4.153256 4.101851 4.939905 6.197898 6.234338 5.070662 7.572135 6.341251 7.623842 8.356441 5.442113 8.492544 9.183651 9.122052 3.102084 4.344564 1.768781 0.000000 4.100590 3.504832 8.114003 2.161806 3.475658 3.098668 1.095367 2.793755 4.760832 3.332465 5.831674 4.979831 7.136816 6.161781 6.352697 4.845988 6.063164 6.925270 3.875297 6.824307 7.575493 7.650374 3.660915 3.815710 1.770949 1.768635 0.000000 4.557311 4.898369 8.542108 2.154532 3.502275 3.073591 2.753319 1.094782 4.122559 4.115905 5.349217 5.829097 6.253152 6.247564 6.818316 5.919405 6.910279 7.480769 5.417790 7.728232 8.836114 9.167881 4.318993 3.083477 3.769305 3.069865 2.565881 0.000000 5.536202 5.315881 9.898464 2.154300 3.080780 3.474427 2.809464 1.095259 3.350504 4.737757 4.305874 6.874618 5.137782 5.131754 7.930779 7.189118 8.304146 8.796592 6.644203 9.236096 10.252880 10.428512 3.833844 3.678427 3.801071 2.596152 3.185883 1.769926 0.000000 4.625130 5.026534 8.798731 2.185819 2.808605 2.716843 3.490934 1.090999 2.817558 4.126120 4.023012 6.059229 4.695335 5.195823 6.854265 6.555146 7.532908 7.786938 6.368151 8.571106 9.735360 9.983893 3.848802 2.410280 4.341873 3.786190 3.783746 1.767007 1.768413 0.000000 4.830841 4.894755 9.107575 2.909224 2.183848 2.789913 4.352906 2.890017 1.087056 4.148614 2.081165 6.229399 2.636752 3.488165 6.881452 7.170404 8.184648 8.129983 7.236745 9.459651 10.533864 10.564156 3.111413 2.547096 4.799854 4.655162 5.056003 3.857277 3.255358 2.254350 0.000000 2.074819 2.321120 4.211012 5.076406 4.979783 3.931149 5.153274 6.276422 6.101343 2.493926 6.970752 1.091103 8.213964 7.123737 2.190129 2.151460 3.065612 3.101422 2.918407 4.447933 4.927016 4.505251 4.793135 4.329675 4.580723 6.197204 5.167765 6.339538 7.178219 6.518833 6.447606 0.000000 7.337865 6.897001 11.315150 5.833768 4.537862 5.593720 6.988167 6.116522 3.206543 6.549652 2.155976 8.497030 1.097062 2.794111 8.977494 9.728407 10.738632 10.428924 9.924982 12.150673 13.073548 12.862343 4.774543 5.553682 7.090712 7.085721 7.928355 7.167771 6.154593 5.598725 3.409604 8.397547 0.000000 6.905696 6.810744 10.966898 5.059300 4.090884 4.988372 6.374126 4.940688 2.611923 6.217411 2.171078 8.227481 1.092784 3.483761 8.721374 9.313473 10.292357 10.071913 9.456488 11.624813 12.684918 12.647356 4.696048 4.744440 6.737451 6.455519 7.191707 5.942332 4.961013 4.253761 2.298447 8.338436 1.774185 0.000000 7.887308 7.295533 12.182984 5.576797 4.539510 5.804978 6.614220 5.609569 3.205856 6.959626 2.156372 9.159417 1.097026 2.794166 9.837112 10.217258 11.316804 11.210360 10.180937 12.646111 13.588226 13.434596 4.838372 5.858606 6.881138 6.455613 7.566099 6.685126 5.345055 5.202642 3.407438 9.103902 1.757410 1.774416 0.000000 7.351917 6.059117 11.794222 5.003464 3.854379 5.356782 5.547007 5.617802 3.240057 6.154601 2.147038 8.425738 2.780090 1.096795 9.367563 9.418645 10.652604 10.717264 9.183174 11.959360 12.661770 12.308315 3.551524 5.872863 5.475419 5.308807 6.629693 6.679412 5.338149 5.668065 4.114351 8.107047 3.132057 3.784855 2.593695 0.000000 5.869987 4.370832 10.261684 3.966692 2.712506 4.102819 4.383087 4.985267 2.718428 4.620873 2.187104 6.824342 3.494074 1.090231 7.840945 7.811641 9.060820 9.161359 7.589239 10.368635 10.994765 10.586767 2.053726 4.808930 4.077592 4.399785 5.461137 5.959632 4.973368 5.181101 3.794399 6.423685 3.804634 4.338577 3.801901 1.767910 0.000000 6.756224 5.568443 10.892892 5.285594 3.850014 5.124654 5.983948 6.122439 3.240850 5.683470 2.148781 7.697145 2.785345 1.096770 8.457809 8.882166 10.032729 9.894104 8.894173 11.430468 12.103529 11.676466 3.460244 5.567371 5.731810 6.055411 7.036284 7.160485 6.147088 6.033112 4.117215 7.301096 2.599405 3.789393 3.138179 1.756516 1.769775 0.000000 3.150639 4.418089 2.745911 6.667122 6.422388 5.249100 7.120881 7.614424 7.184726 4.139187 8.024861 2.206699 8.988849 8.402878 1.091274 3.255986 3.240686 2.163100 4.625497 4.602757 5.245375 5.025453 6.457325 5.176574 6.723986 8.191876 7.110356 7.658498 8.628572 7.547539 7.279677 2.391948 8.996866 8.941121 10.008977 9.471588 7.932377 8.392499 0.000000 2.447176 4.449543 2.828200 5.873641 5.838807 4.473259 6.538521 6.531714 6.500830 3.717302 7.518610 2.170965 8.385315 8.185441 1.093311 3.076961 3.081519 2.139001 4.413940 4.436801 5.519371 5.685891 6.162865 4.106861 6.411901 7.610251 6.432221 6.474324 7.603866 6.342471 6.363092 2.979588 8.531987 8.148122 9.405755 9.222491 7.821539 8.327682 1.768728 0.000000 4.039692 4.457581 5.131107 5.752104 6.611594 5.426896 5.168735 6.486901 7.967709 4.451616 9.106620 3.532323 10.424597 9.389318 4.560459 2.150338 2.729168 4.145835 1.090158 2.811844 3.247074 3.530780 6.628933 5.819059 4.959807 6.063635 4.415963 5.943720 7.276517 7.081123 8.152165 3.893441 10.947059 10.405678 11.137593 10.150190 8.581928 9.936264 5.381507 5.136772 0.000000 2.766728 3.114015 5.509401 3.982962 4.876285 3.705785 3.538508 4.768136 6.221654 2.910870 7.384978 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10.383402 11.550462 5.371508 4.954902 2.352851 3.613591 3.846401 0.000000 5.393086 6.890538 2.659123 8.358096 8.975229 7.505425 8.328033 8.874758 10.040956 6.530420 11.219905 4.455717 12.300737 11.752837 4.126665 3.382588 2.121638 2.687561 4.187054 1.095898 2.126656 3.250002 9.189273 7.407732 8.208645 9.346196 7.665541 8.303167 9.872337 9.065476 9.952864 5.162202 12.646391 12.073016 13.204604 12.682985 11.128705 12.097384 4.833678 4.548072 3.839220 4.876073 4.956286 1.748667 0.000000 6.792464 7.643897 4.519281 9.458041 10.126922 8.801889 9.045286 10.150543 11.381985 7.646836 12.498484 5.672309 13.738887 12.789479 5.743609 4.378826 3.498070 4.431774 4.611576 2.194884 1.088624 2.090137 10.125319 8.971442 8.748854 9.976399 8.329548 9.565126 11.038679 10.560411 11.480887 6.009956 14.102308 13.660342 14.576419 13.662668 12.006169 13.151365 6.263107 6.467223 3.926866 5.545223 5.006872 2.520107 2.479245 0.000000 6.796772 7.049919 5.042967 9.485180 9.897311 8.771667 8.950721 10.483254 11.207496 7.406226 12.151271 5.479360 13.475432 12.173512 5.726118 4.513332 4.042760 4.783942 4.699700 3.519839 2.106450 1.085232 9.646305 9.151368 8.380377 9.862232 8.442893 10.104580 11.320874 10.959852 11.515425 5.361235 13.727684 13.580036 14.298815 13.047325 11.305405 12.413969 5.912008 6.709805 4.344834 5.789036 4.563463 4.111757 4.135750 2.419770 0.000000 5.029881 5.356237 3.878247 7.898343 8.196749 7.057726 7.523507 8.948854 9.458406 5.663182 10.392097 3.671784 11.686401 10.462168 3.997350 2.907305 2.655804 3.315328 3.380342 2.828808 2.119893 1.085756 7.972045 7.421348 6.946073 8.501531 7.126818 8.670934 9.826987 9.356335 9.761318 3.526298 11.914075 11.784470 12.537369 11.374943 9.641202 10.679535 4.195475 5.022517 3.411170 4.456330 3.249034 3.558576 3.615925 3.074174 1.848961 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:-.3859,.6109,.3278;.5568,-.2975,-1.519;-4.6208,2.4252,.861;2.5649,-1.4351,.6557;3.2025,-.3049,-.1161;1.8217,-.0967,.5158;2.0906,-2.6487,-.1196;3.0558,-1.7737,2.0509;4.3528,.4798,.3858;.6397,.0426,-.3536;5.4216,.882,-.3204;-1.6512,.823,-.3575;6.5189,1.6855,.3308;5.6506,.5933,-1.7809;-2.3102,2.1034,.1491;-2.6282,-.2869,-.0259;-3.7925,.2034,.4504;-3.7138,1.6706,.5339;-2.2711,-1.7077,-.2798;-5.0351,-.549,.8159;-5.9349,-.904,-.3453;-5.69,-.6886,-1.6361;3.1506,-.4396,-1.1903;1.7796,.4985,1.4196;1.758,-2.3974,-1.1267;2.9102,-3.3702,-.2021;1.2636,-3.1426,.4019;2.2753,-2.3042,2.6058;3.9306,-2.4301,1.9921;3.3354,-.8908,2.6275;4.3137,.7546,1.4368;-1.46,.8483,-1.4315;6.6447,2.6514,-.1738;6.3197,1.8757,1.3883;7.4815,1.1655,.2507;6.593,.0484,-1.9149;4.8564,.0068,-2.2433;5.7519,1.53,-2.3423;-2.339,2.907,-.5886;-1.7987,2.4778,1.04;-3.0701,-2.3911,.0083;-1.3619,-1.9773,.2683;-2.0498,-1.853,-1.3427;-4.7739,-1.4726,1.3461;-5.6138,.0503,1.5279;-6.8662,-1.388,-.0561;-6.4043,-.9858,-2.3971;-4.7788,-.2093,-1.9807; 0.6302308 0.1074460 0.1015304 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= 1.49D-06 NBF= 640 NBsUse= 639 1.00D-06 EigRej= 6.05D-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= 645 645 645 645 645 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.648807909948 -965.648807910 1 9.613158252705e+02 -5.789514721245e+03 2.091367083686e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323731410 LenY= 11323292504 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.0204 308.38 0.0013 0.000 79 83 0.23080 80 83 -0.31372 81 83 0.55543 82 83 -0.16679 -965.501059228 2 Singlet-A 4.1728 297.13 0.0020 0.000 81 83 0.13653 82 83 0.68614 3 Singlet-A 4.7604 260.45 0.0051 0.000 80 83 0.62084 81 83 0.33326 4 Singlet-A 5.0748 244.31 0.2157 0.000 82 84 0.69252 5 Singlet-A 5.2887 234.43 0.4115 0.000 78 83 -0.20146 79 83 0.61182 81 83 -0.21131 6 Singlet-A 5.5210 224.57 0.0752 0.000 77 83 -0.11598 78 83 0.65013 79 83 0.20217 7 Singlet-A 5.5939 221.64 0.0154 0.000 82 85 0.29666 82 86 0.46062 82 87 -0.41905 82 89 0.10359 8 Singlet-A 5.6002 221.39 0.0037 0.000 76 83 -0.23312 77 83 0.60951 77 84 -0.18158 78 83 0.12711 9 Singlet-A 5.8625 211.49 0.0031 0.000 76 83 -0.31705 77 83 0.11062 77 84 0.44194 77 88 -0.10211 78 83 -0.10250 78 84 -0.18444 79 84 0.30630 81 84 -0.13297 10 Singlet-A 5.9128 209.69 0.0227 0.000 82 85 0.57753 82 87 0.32590 82 89 -0.21555 PT17261.800S 2025-01-27T16:48:27.000 -19.17516 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0.56684 0.57222 0.57674 0.58353 0.58930 0.59150 0.60165 0.60926 0.61269 0.61592 0.62297 0.62703 0.62813 0.63148 0.63784 0.64029 0.64695 0.64846 0.65128 0.65862 0.66490 0.66600 0.66921 0.67525 0.68079 0.68165 0.68387 0.68818 0.69279 0.69545 0.69843 0.70335 0.70404 0.71133 0.71221 0.71816 0.72058 0.72340 0.73060 0.73240 0.73990 0.74161 0.74355 0.74845 0.75441 0.76184 0.76655 0.76835 0.77110 0.77573 0.78566 0.78952 0.79460 0.80164 0.80449 0.81628 0.82400 0.83027 0.83572 0.84169 0.84858 0.85699 0.86185 0.87669 0.88740 0.89479 0.90446 0.91264 0.92535 0.93196 0.93460 0.94109 0.94748 0.96792 0.98640 0.99014 1.00262 1.00520 1.01112 1.04015 1.04693 1.06698 1.07446 1.08206 1.08772 1.09872 1.10804 1.11020 1.12412 1.13187 1.14779 1.15319 1.15816 1.16785 1.18909 1.19047 1.19295 1.21023 1.22312 1.24627 1.25185 1.26144 1.27810 1.28667 1.29230 1.31139 1.31889 1.32931 1.35260 1.36284 1.37381 1.37857 1.38640 1.40090 1.40586 1.41528 1.42344 1.42923 1.43781 1.45163 1.45822 1.46290 1.46753 1.47158 1.47228 1.47777 1.48058 1.49186 1.50125 1.50691 1.51131 1.52104 1.52315 1.53133 1.53425 1.54754 1.55836 1.56596 1.56983 1.57247 1.58467 1.58724 1.58906 1.59818 1.60559 1.61163 1.61984 1.62621 1.63042 1.63620 1.64068 1.64528 1.65451 1.66032 1.66838 1.67378 1.68190 1.68651 1.69057 1.69883 1.69970 1.70807 1.71237 1.71650 1.72415 1.73237 1.73420 1.73929 1.74558 1.75291 1.76129 1.77162 1.77830 1.78535 1.79367 1.80126 1.80880 1.81800 1.82798 1.83608 1.83892 1.84879 1.85837 1.86572 1.87498 1.89069 1.89685 1.89958 1.90262 1.92020 1.92110 1.93557 1.95096 1.95694 1.96505 1.97570 1.98926 2.00031 2.01023 2.02147 2.03379 2.04342 2.04867 2.05437 2.06516 2.07479 2.09575 2.09900 2.10608 2.11043 2.12214 2.13305 2.14144 2.14602 2.15943 2.16520 2.17753 2.18256 2.18622 2.19098 2.21098 2.21936 2.23141 2.23655 2.24688 2.26914 2.28846 2.29968 2.31461 2.32263 2.33374 2.35025 2.36856 2.37937 2.39075 2.40781 2.41578 2.42725 2.44137 2.45069 2.45978 2.47361 2.47600 2.47948 2.48764 2.50078 2.51080 2.51544 2.52137 2.53100 2.54304 2.54505 2.54992 2.55235 2.55529 2.56383 2.56661 2.57372 2.58187 2.58909 2.59950 2.61094 2.61633 2.62867 2.63194 2.64016 2.64686 2.66042 2.66640 2.67544 2.68382 2.69459 2.69703 2.70681 2.72619 2.73380 2.74222 2.75012 2.75365 2.76318 2.76609 2.77339 2.79193 2.79538 2.81254 2.82998 2.84021 2.84819 2.85340 2.85730 2.87586 2.87613 2.88500 2.89193 2.89682 2.90678 2.91843 2.92799 2.94013 2.94996 2.95526 2.96442 2.98037 2.98303 3.00274 3.01874 3.05398 3.06178 3.07317 3.07688 3.09050 3.10703 3.11211 3.13475 3.14535 3.15565 3.16383 3.19402 3.20988 3.21387 3.22353 3.23612 3.25463 3.26962 3.29013 3.31081 3.34574 3.35626 3.36942 3.37513 3.45384 3.50403 3.53004 3.55102 3.58410 3.62085 3.65708 3.67238 3.68802 3.70529 3.76224 3.76756 3.78109 3.80082 3.81339 3.81863 3.82811 3.83423 3.84062 3.84404 3.85315 3.85574 3.86812 3.88951 3.92425 3.98999 4.04963 4.09613 4.15611 4.17042 4.20975 4.26525 4.28077 4.30206 4.31276 4.40438 4.45134 4.53371 4.57096 4.59780 5.07594 5.10494 5.13788 5.21870 5.29412 5.38670 5.66643 5.73981 5.91127 23.65071 23.69581 23.77472 23.80717 23.83222 23.86378 23.88787 23.89297 23.90577 23.93974 23.95119 23.97507 23.99479 23.99584 24.00208 24.01891 24.19973 24.24978 24.27441 49.93004 50.02357 50.02806 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 0.136484 -0.317879 -0.418252 0.326876 0.528282 -0.097385 -0.596345 -0.566259 -0.129153 -0.425105 0.112557 -0.681128 -0.639645 -0.773174 -0.354403 0.653619 1.174798 -0.341253 -0.688641 -0.905717 0.044423 -0.502483 0.167050 0.186899 0.160511 0.161014 0.153532 0.161738 0.158601 0.148711 0.131028 0.234628 0.156525 0.148036 0.158046 0.162113 0.149648 0.160750 0.219302 0.228230 0.176360 0.191002 0.202884 0.188923 0.186739 0.160453 0.156193 0.150869 -0.00000 4.4665 -3.8332 0.9068 5.9553 -143.1185 -139.0686 -135.2923 22.7839 5.9736 -6.9603 -3.9587 0.0912 3.8675 22.7839 5.9736 -6.9603 173.1301 -21.5258 5.8936 50.3280 -113.5738 -28.3062 1.1542 3.2087 -8.8913 23.7582 -12582.6526 -1729.5879 -929.8472 766.1819 -37.9298 101.8484 -47.3835 19.9565 6.4423 -2601.8516 -2173.9936 -433.5655 -118.1952 36.3146 22.4308 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2025-01-27T00:00:00.000 0 Electronicspectrum Allethrin CONF81 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.6488079 RMSD=3.045e-09 PG=C01 [X(C19H26O3)] 0 0.3029585973 0.5541132627 -0.3007919736 0 -0.6758298243 -0.3786865579 1.5146676286 0 4.5640955781 2.3321144813 -0.7389319935 0 -2.664257444 -1.4531759747 -0.709705904 0 -3.300910888 -0.330869506 0.0743624259 0 -1.9089871213 -0.1258203421 -0.5337204767 0 -2.2140730039 -2.686272703 0.0490967173 0 -3.1384484178 -1.7600187185 -2.1179093099 0 -4.4354820965 0.475639377 -0.4288814726 0 -0.7383540092 -0.0157879645 0.3549452473 0 -5.5100496878 0.8760357987 0.2695088348 0 1.5604618496 0.7394790586 0.4063899193 0 -6.58928387 1.703507718 -0.3818598294 0 -5.7632305804 0.5622317007 1.7209089112 0 2.2402330824 2.0220271136 -0.0663814805 0 2.5302827711 -0.3745126333 0.0676834578 0 3.7065250892 0.1120115266 -0.3825769362 0 3.6446117509 1.5813519348 -0.4392435835 0 2.1546028855 -1.7958382206 0.2893216572 0 4.9461842119 -0.6467291681 -0.7446071674 0 5.8253669046 -1.0333761984 0.4223073467 0 5.5641343645 -0.8397361878 1.713353205 0 -3.2660194871 -0.4863643012 1.1464266524 0 -1.8475786839 0.4858647397 -1.425386993 0 -1.8934929756 -2.4576651397 1.0653909045 0 -3.0424041401 -3.4002596072 0.10616977 0 -1.3848813751 -3.1791758061 -0.4698608804 0 -2.3556674834 -2.2883972997 -2.6716401435 0 -4.0209659205 -2.4077944436 -2.0841344484 0 -3.4003924712 -0.8633482994 -2.6815101898 0 -4.378335401 0.7698078355 -1.4738169802 0 1.3539694776 0.746546264 1.4777522772 0 -6.712127057 2.6610501798 0.1392608497 0 -6.3727582745 1.9114898943 -1.4325918681 0 -7.5584264774 1.1925882305 -0.3253769439 0 -6.7131898506 0.0251884451 1.8310099771 0 -4.9820279956 -0.0414913027 2.1833424312 0 -5.8627291114 1.4892624523 2.2985064083 0 2.2668021499 2.8111746699 0.6868913869 0 1.7456517377 2.418664795 -0.9571093032 0 2.9503996196 -2.4823141939 -0.0003377957 0 1.2505892226 -2.045155148 -0.2766682749 0 1.9164224327 -1.9588209695 1.3460278267 0 4.6829645753 -1.5573200939 -1.2959118581 0 5.5414274987 -0.0404003267 -1.4367360444 0 6.7555272656 -1.5219350942 0.1373265837 0 6.2641281978 -1.1590358768 2.4787188577 0 4.6531372515 -0.3571559483 2.0540401353 Gaussian 16 27-Jan-2025 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 138 C1[X(C19H26O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) 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:.303,.5541,-.3008;-.6758,-.3787,1.5147;4.5641,2.3321,-.7389;-2.6643,-1.4532,-.7097;-3.3009,-.3309,.0744;-1.909,-.1258,-.5337;-2.2141,-2.6863,.0491;-3.1384,-1.76,-2.1179;-4.4355,.4756,-.4289;-.7384,-.0158,.3549;-5.51,.876,.2695;1.5605,.7395,.4064;-6.5893,1.7035,-.3819;-5.7632,.5622,1.7209;2.2402,2.022,-.0664;2.5303,-.3745,.0677;3.7065,.112,-.3826;3.6446,1.5814,-.4392;2.1546,-1.7958,.2893;4.9462,-.6467,-.7446;5.8254,-1.0334,.4223;5.5641,-.8397,1.7134;-3.266,-.4864,1.1464;-1.8476,.4859,-1.4254;-1.8935,-2.4577,1.0654;-3.0424,-3.4003,.1062;-1.3849,-3.1792,-.4699;-2.3557,-2.2884,-2.6716;-4.021,-2.4078,-2.0841;-3.4004,-.8633,-2.6815;-4.3783,.7698,-1.4738;1.354,.7465,1.4778;-6.7121,2.661,.1393;-6.3728,1.9115,-1.4326;-7.5584,1.1926,-.3254;-6.7132,.0252,1.831;-4.982,-.0415,2.1833;-5.8627,1.4893,2.2985;2.2668,2.8112,.6869;1.7457,2.4187,-.9571;2.9504,-2.4823,-.0003;1.2506,-2.0452,-.2767;1.9164,-1.9588,1.346;4.683,-1.5573,-1.2959;5.5414,-.0404,-1.4367;6.7555,-1.5219,.1373;6.2641,-1.159,2.4787;4.6531,-.3572,2.054; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Allethrin CONF81 octanol 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 1771.2305420915 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 -0.0488538817 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.263633 0.000000 4.637946 6.315376 0.000000 3.605661 3.171153 8.159557 0.000000 3.729854 2.994631 8.343336 1.509855 0.000000 2.325784 2.404270 6.927074 1.537295 1.532730 0.000000 4.118006 3.136725 8.470464 1.516237 2.594182 2.643609 0.000000 4.527737 4.600889 8.830420 1.517250 2.622006 2.586858 2.531468 0.000000 4.740821 4.317666 9.194293 2.633710 1.480190 2.599216 3.893688 3.087601 0.000000 1.356138 1.216783 5.901287 2.628435 2.597056 1.473844 3.066395 3.862357 3.811121 0.000000 5.849781 5.147274 10.228662 3.805604 2.524876 3.823159 4.858198 4.274698 1.342670 4.855072 0.000000 1.454572 2.734881 3.587487 4.888932 4.988871 3.697246 5.109848 5.890614 6.059590 2.420254 7.073155 0.000000 6.987896 6.549907 11.176785 5.047570 3.893614 5.027393 6.212758 5.188270 2.479664 6.142657 1.507892 8.244334 0.000000 6.394215 5.177790 10.762758 4.424183 3.093827 4.517960 5.093550 5.197966 2.528243 5.239213 1.506365 7.442839 2.531109 0.000000 2.441875 4.094700 2.439019 6.045240 6.021645 4.695496 6.482458 6.887877 6.862062 3.633481 7.841747 1.526608 8.840891 8.329516 0.000000 2.441125 3.517519 3.480352 5.362005 5.831361 4.486719 5.277641 6.231449 7.034999 3.300786 8.139506 1.515339 9.364121 8.508408 2.417748 0.000000 3.433134 4.800558 2.406506 6.568386 7.036270 5.622578 6.562790 7.305446 8.150255 4.507463 9.271149 2.371028 10.418087 9.711005 2.428611 1.350180 0.000000 3.498719 5.130861 1.224299 7.005950 7.222234 5.810837 7.264660 7.745488 8.155405 4.732017 9.209106 2.401568 10.234786 9.706305 1.518387 2.307403 1.471736 0.000000 3.049441 3.394281 4.889065 4.933243 5.652873 4.469801 4.464965 5.814846 7.007471 3.397364 8.117032 2.606634 9.442005 8.384630 3.835356 1.486750 2.549471 3.762492 0.000000 4.816486 6.064916 3.003254 7.653130 8.293676 6.878168 7.487255 8.275667 9.453838 5.824180 10.615087 3.835294 11.778040 11.055855 3.860625 2.563298 1.497834 2.598400 3.190985 0.000000 5.791372 6.624759 3.777011 8.575046 9.159887 7.845883 8.216079 9.345089 10.406088 6.642474 11.496124 4.618732 12.738162 11.769789 4.735767 3.378970 2.539536 3.512089 3.751472 1.511340 0.000000 5.803410 6.260127 4.132120 8.599649 9.029633 7.836234 8.165780 9.553033 10.310757 6.499656 11.298943 4.497940 12.592203 11.413797 4.733441 3.482660 2.957948 3.765622 3.816661 2.541787 1.331367 0.000000 3.989316 2.618450 8.532825 2.177630 1.083844 2.189617 2.674008 3.506331 2.185106 2.690163 2.767813 5.034408 4.263248 2.768690 6.171041 5.896890 7.163259 7.385569 5.642030 8.428643 9.136568 8.855388 0.000000 2.427794 3.280909 6.707416 2.222396 2.242427 1.083051 3.517226 2.681403 2.773152 2.156761 4.054454 3.877430 5.005534 5.023678 4.573499 4.704804 5.663505 5.686539 4.915674 6.921087 8.037174 8.157352 3.093773 0.000000 3.970096 2.450858 8.240025 2.180377 2.736096 2.827525 1.089902 3.488556 4.159187 2.793178 4.982617 4.752454 6.438971 4.952207 6.199697 4.990465 6.329301 7.017705 4.174611 7.303202 7.875465 7.658574 2.403419 3.856222 0.000000 5.195588 4.088330 9.562068 2.144710 3.080421 3.523641 1.095065 2.765166 4.153256 4.101851 4.939905 6.197898 6.234338 5.070662 7.572135 6.341251 7.623842 8.356441 5.442113 8.492544 9.183651 9.122052 3.102084 4.344564 1.768781 0.000000 4.100590 3.504832 8.114003 2.161806 3.475658 3.098668 1.095367 2.793755 4.760832 3.332465 5.831674 4.979831 7.136816 6.161781 6.352697 4.845988 6.063164 6.925270 3.875297 6.824307 7.575493 7.650374 3.660915 3.815710 1.770949 1.768635 0.000000 4.557311 4.898369 8.542108 2.154532 3.502275 3.073591 2.753319 1.094782 4.122559 4.115905 5.349217 5.829097 6.253152 6.247564 6.818316 5.919405 6.910279 7.480769 5.417790 7.728232 8.836114 9.167881 4.318993 3.083477 3.769305 3.069865 2.565881 0.000000 5.536202 5.315881 9.898464 2.154300 3.080780 3.474427 2.809464 1.095259 3.350504 4.737757 4.305874 6.874618 5.137782 5.131754 7.930779 7.189118 8.304146 8.796592 6.644203 9.236096 10.252880 10.428512 3.833844 3.678427 3.801071 2.596152 3.185883 1.769926 0.000000 4.625130 5.026534 8.798731 2.185819 2.808605 2.716843 3.490934 1.090999 2.817558 4.126120 4.023012 6.059229 4.695335 5.195823 6.854265 6.555146 7.532908 7.786938 6.368151 8.571106 9.735360 9.983893 3.848802 2.410280 4.341873 3.786190 3.783746 1.767007 1.768413 0.000000 4.830841 4.894755 9.107575 2.909224 2.183848 2.789913 4.352906 2.890017 1.087056 4.148614 2.081165 6.229399 2.636752 3.488165 6.881452 7.170404 8.184648 8.129983 7.236745 9.459651 10.533864 10.564156 3.111413 2.547096 4.799854 4.655162 5.056003 3.857277 3.255358 2.254350 0.000000 2.074819 2.321120 4.211012 5.076406 4.979783 3.931149 5.153274 6.276422 6.101343 2.493926 6.970752 1.091103 8.213964 7.123737 2.190129 2.151460 3.065612 3.101422 2.918407 4.447933 4.927016 4.505251 4.793135 4.329675 4.580723 6.197204 5.167765 6.339538 7.178219 6.518833 6.447606 0.000000 7.337865 6.897001 11.315150 5.833768 4.537862 5.593720 6.988167 6.116522 3.206543 6.549652 2.155976 8.497030 1.097062 2.794111 8.977494 9.728407 10.738632 10.428924 9.924982 12.150673 13.073548 12.862343 4.774543 5.553682 7.090712 7.085721 7.928355 7.167771 6.154593 5.598725 3.409604 8.397547 0.000000 6.905696 6.810744 10.966898 5.059300 4.090884 4.988372 6.374126 4.940688 2.611923 6.217411 2.171078 8.227481 1.092784 3.483761 8.721374 9.313473 10.292357 10.071913 9.456488 11.624813 12.684918 12.647356 4.696048 4.744440 6.737451 6.455519 7.191707 5.942332 4.961013 4.253761 2.298447 8.338436 1.774185 0.000000 7.887308 7.295533 12.182984 5.576797 4.539510 5.804978 6.614220 5.609569 3.205856 6.959626 2.156372 9.159417 1.097026 2.794166 9.837112 10.217258 11.316804 11.210360 10.180937 12.646111 13.588226 13.434596 4.838372 5.858606 6.881138 6.455613 7.566099 6.685126 5.345055 5.202642 3.407438 9.103902 1.757410 1.774416 0.000000 7.351917 6.059117 11.794222 5.003464 3.854379 5.356782 5.547007 5.617802 3.240057 6.154601 2.147038 8.425738 2.780090 1.096795 9.367563 9.418645 10.652604 10.717264 9.183174 11.959360 12.661770 12.308315 3.551524 5.872863 5.475419 5.308807 6.629693 6.679412 5.338149 5.668065 4.114351 8.107047 3.132057 3.784855 2.593695 0.000000 5.869987 4.370832 10.261684 3.966692 2.712506 4.102819 4.383087 4.985267 2.718428 4.620873 2.187104 6.824342 3.494074 1.090231 7.840945 7.811641 9.060820 9.161359 7.589239 10.368635 10.994765 10.586767 2.053726 4.808930 4.077592 4.399785 5.461137 5.959632 4.973368 5.181101 3.794399 6.423685 3.804634 4.338577 3.801901 1.767910 0.000000 6.756224 5.568443 10.892892 5.285594 3.850014 5.124654 5.983948 6.122439 3.240850 5.683470 2.148781 7.697145 2.785345 1.096770 8.457809 8.882166 10.032729 9.894104 8.894173 11.430468 12.103529 11.676466 3.460244 5.567371 5.731810 6.055411 7.036284 7.160485 6.147088 6.033112 4.117215 7.301096 2.599405 3.789393 3.138179 1.756516 1.769775 0.000000 3.150639 4.418089 2.745911 6.667122 6.422388 5.249100 7.120881 7.614424 7.184726 4.139187 8.024861 2.206699 8.988849 8.402878 1.091274 3.255986 3.240686 2.163100 4.625497 4.602757 5.245375 5.025453 6.457325 5.176574 6.723986 8.191876 7.110356 7.658498 8.628572 7.547539 7.279677 2.391948 8.996866 8.941121 10.008977 9.471588 7.932377 8.392499 0.000000 2.447176 4.449543 2.828200 5.873641 5.838807 4.473259 6.538521 6.531714 6.500830 3.717302 7.518610 2.170965 8.385315 8.185441 1.093311 3.076961 3.081519 2.139001 4.413940 4.436801 5.519371 5.685891 6.162865 4.106861 6.411901 7.610251 6.432221 6.474324 7.603866 6.342471 6.363092 2.979588 8.531987 8.148122 9.405755 9.222491 7.821539 8.327682 1.768728 0.000000 4.039692 4.457581 5.131107 5.752104 6.611594 5.426896 5.168735 6.486901 7.967709 4.451616 9.106620 3.532323 10.424597 9.389318 4.560459 2.150338 2.729168 4.145835 1.090158 2.811844 3.247074 3.530780 6.628933 5.819059 4.959807 6.063635 4.415963 5.943720 7.276517 7.081123 8.152165 3.893441 10.947059 10.405678 11.137593 10.150190 8.581928 9.936264 5.381507 5.136772 0.000000 2.766728 3.114015 5.509401 3.982962 4.876285 3.705785 3.538508 4.768136 6.221654 2.910870 7.384978 2.883882 8.690636 7.744834 4.191132 2.132426 3.270505 4.348486 1.095328 3.978943 4.737178 4.901009 4.985457 4.162242 3.443333 4.518038 2.875592 4.335913 5.584598 5.367640 6.406401 3.298829 9.258845 8.666408 9.385314 8.494140 6.993700 8.350026 5.054214 4.542442 1.776745 0.000000 3.410296 3.040565 5.456130 5.046221 5.611410 4.639731 4.390012 6.131077 7.030191 3.435907 8.021708 2.879314 9.420472 8.091558 4.236379 2.126269 3.237420 4.325119 1.095409 3.907915 4.121839 3.833155 5.391259 5.274934 3.852669 5.310834 3.960470 5.873758 6.871693 6.759411 7.417609 2.766354 9.861611 9.560886 10.124117 8.868016 7.208735 8.562225 4.828052 4.949342 1.776472 1.756112 0.000000 4.963151 6.164837 3.930911 7.371306 8.192930 6.788516 7.117072 7.867100 9.382470 5.873018 10.595721 4.233573 11.769965 11.077757 4.504488 2.809353 2.138757 3.415160 2.993738 1.096539 2.128821 3.216685 8.384409 6.843929 7.045294 8.064960 6.334945 7.208984 8.780832 8.230561 9.357047 4.907466 12.235297 11.587939 12.583942 11.922848 10.383402 11.550462 5.371508 4.954902 2.352851 3.613591 3.846401 0.000000 5.393086 6.890538 2.659123 8.358096 8.975229 7.505425 8.328033 8.874758 10.040956 6.530420 11.219905 4.455717 12.300737 11.752837 4.126665 3.382588 2.121638 2.687561 4.187054 1.095898 2.126656 3.250002 9.189273 7.407732 8.208645 9.346196 7.665541 8.303167 9.872337 9.065476 9.952864 5.162202 12.646391 12.073016 13.204604 12.682985 11.128705 12.097384 4.833678 4.548072 3.839220 4.876073 4.956286 1.748667 0.000000 6.792464 7.643897 4.519281 9.458041 10.126922 8.801889 9.045286 10.150543 11.381985 7.646836 12.498484 5.672309 13.738887 12.789479 5.743609 4.378826 3.498070 4.431774 4.611576 2.194884 1.088624 2.090137 10.125319 8.971442 8.748854 9.976399 8.329548 9.565126 11.038679 10.560411 11.480887 6.009956 14.102308 13.660342 14.576419 13.662668 12.006169 13.151365 6.263107 6.467223 3.926866 5.545223 5.006872 2.520107 2.479245 0.000000 6.796772 7.049919 5.042967 9.485180 9.897311 8.771667 8.950721 10.483254 11.207496 7.406226 12.151271 5.479360 13.475432 12.173512 5.726118 4.513332 4.042760 4.783942 4.699700 3.519839 2.106450 1.085232 9.646305 9.151368 8.380377 9.862232 8.442893 10.104580 11.320874 10.959852 11.515425 5.361235 13.727684 13.580036 14.298815 13.047325 11.305405 12.413969 5.912008 6.709805 4.344834 5.789036 4.563463 4.111757 4.135750 2.419770 0.000000 5.029881 5.356237 3.878247 7.898343 8.196749 7.057726 7.523507 8.948854 9.458406 5.663182 10.392097 3.671784 11.686401 10.462168 3.997350 2.907305 2.655804 3.315328 3.380342 2.828808 2.119893 1.085756 7.972045 7.421348 6.946073 8.501531 7.126818 8.670934 9.826987 9.356335 9.761318 3.526298 11.914075 11.784470 12.537369 11.374943 9.641202 10.679535 4.195475 5.022517 3.411170 4.456330 3.249034 3.558576 3.615925 3.074174 1.848961 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:-.3859,.6109,.3278;.5568,-.2975,-1.519;-4.6208,2.4252,.861;2.5649,-1.4351,.6557;3.2025,-.3049,-.1161;1.8217,-.0967,.5158;2.0906,-2.6487,-.1196;3.0558,-1.7737,2.0509;4.3528,.4798,.3858;.6397,.0426,-.3536;5.4216,.882,-.3204;-1.6512,.823,-.3575;6.5189,1.6855,.3308;5.6506,.5933,-1.7809;-2.3102,2.1034,.1491;-2.6282,-.2869,-.0259;-3.7925,.2034,.4504;-3.7138,1.6706,.5339;-2.2711,-1.7077,-.2798;-5.0351,-.549,.8159;-5.9349,-.904,-.3453;-5.69,-.6886,-1.6361;3.1506,-.4396,-1.1903;1.7796,.4985,1.4196;1.758,-2.3974,-1.1267;2.9102,-3.3702,-.2021;1.2636,-3.1426,.4019;2.2753,-2.3042,2.6058;3.9306,-2.4301,1.9921;3.3354,-.8908,2.6275;4.3137,.7546,1.4368;-1.46,.8483,-1.4315;6.6447,2.6514,-.1738;6.3197,1.8757,1.3883;7.4815,1.1655,.2507;6.593,.0484,-1.9149;4.8564,.0068,-2.2433;5.7519,1.53,-2.3423;-2.339,2.907,-.5886;-1.7987,2.4778,1.04;-3.0701,-2.3911,.0083;-1.3619,-1.9773,.2683;-2.0498,-1.853,-1.3427;-4.7739,-1.4726,1.3461;-5.6138,.0503,1.5279;-6.8662,-1.388,-.0561;-6.4043,-.9858,-2.3971;-4.7788,-.2093,-1.9807; 0.6302308 0.1074460 0.1015304 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= 1.19D-06 NBF= 1092 NBsUse= 1090 1.00D-06 EigRej= 8.83D-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= 1168 1167 1168 1168 1168 MxSgAt= 48 MxSgA2= 48. 1 Closed 1 1 1 -965.655603899833 -965.711690106592 -0.056086206759 -965.711736901677 -0.000046795085 -965.711903189184 -0.000166287507 -965.711924833462 -0.000021644278 -965.711928613732 -0.000003780270 -965.711928751176 -0.000000137445 -965.711928783385 -0.000000032208 -965.711928784052 -0.000000000667 -965.711928784044 0.000000000008 -965.711928784186 -0.000000000142 -965.711928784 11 9.610666674674e+02 -5.789576969223e+03 2.091615368592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321603134 LenY= 11320103734 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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4.59137 4.60257 4.62183 4.63043 4.63693 4.64537 4.65109 4.66347 4.66522 4.67811 4.68702 4.69349 4.70541 4.72215 4.72772 4.74750 4.75793 4.77311 4.77811 4.78624 4.79790 4.79919 4.81351 4.81640 4.83758 4.85642 4.86410 4.88987 4.90880 4.91328 4.94953 4.98432 4.98989 5.02084 5.03370 5.07982 5.10540 5.10761 5.11937 5.12594 5.17448 5.22894 5.23497 5.30872 5.31817 5.34744 5.36041 5.39807 5.41166 5.43948 5.44836 5.47050 5.48502 5.50765 5.51007 5.53926 5.55495 5.55729 5.56212 5.60647 5.61770 5.62807 5.64370 5.65608 5.69313 5.69545 5.72309 5.73230 5.74455 5.74875 5.76186 5.76622 5.76800 5.77750 5.78469 5.79850 5.80694 5.81744 5.82028 5.82469 5.84911 5.85203 5.86247 5.88126 5.89839 5.91309 5.92228 6.02255 6.03602 6.12421 6.12649 6.16614 6.19745 6.30860 6.35350 6.44620 6.61523 6.63319 6.69390 6.95879 7.07818 7.10871 7.11986 7.14046 7.17247 7.18724 7.19321 7.20229 7.22310 7.23268 7.23457 7.25930 7.27691 7.27967 7.29146 7.30126 7.30777 7.31645 7.34690 7.35078 7.36804 7.37247 7.38451 7.40340 7.41734 7.43090 7.44053 7.45114 7.46038 7.46816 7.48279 7.50075 7.50419 7.51404 7.57311 7.57972 7.59575 7.61301 7.61543 7.64404 7.65644 7.67293 7.68705 7.69776 7.71705 7.72333 7.74180 7.76242 7.78312 7.79225 7.79757 7.80285 7.83076 7.83733 7.85883 7.87208 7.92568 7.93604 7.94604 7.97315 7.99627 8.02470 8.03852 8.05320 8.05379 8.06270 8.09118 8.10042 8.10573 8.11359 8.12466 8.13159 8.14331 8.15667 8.16553 8.18044 8.21836 8.23876 8.28247 8.30100 8.34418 8.40577 8.41754 8.43781 8.45502 8.48841 8.60892 8.61741 8.62341 8.64645 8.70456 8.74427 8.76683 8.87545 9.04146 9.30508 14.40778 14.43952 14.44439 14.45300 14.47540 14.49908 14.61754 14.67223 14.69665 14.80320 14.81347 14.97631 15.04333 15.10280 15.21970 24.15799 24.23964 24.25683 24.33732 24.44749 24.45270 24.45539 24.52729 24.53175 24.56761 24.59464 24.66424 24.66952 24.76369 25.11191 25.15520 25.66949 25.72780 25.77251 50.25736 50.42355 50.50488 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 -0.523448 -0.778177 -0.878050 0.413382 0.250200 -0.285629 -0.574939 -0.481203 -0.639839 0.433189 0.460430 0.391018 -0.577544 -0.555546 0.044916 0.351850 0.512114 -0.109488 -0.619355 -0.383020 -0.248997 -0.466611 0.147848 0.132697 0.169951 0.147364 0.158948 0.151891 0.151885 0.158381 0.148668 0.174236 0.165273 0.139110 0.167308 0.164923 0.162475 0.163060 0.172801 0.194466 0.157901 0.220974 0.185083 0.170315 0.162660 0.147043 0.166646 0.182840 -0.00000 4.4144 -3.7999 0.9522 5.9020 -143.0328 -138.9247 -135.0638 22.5277 5.7992 -6.9137 -4.0257 0.0824 3.9433 22.5277 5.7992 -6.9137 170.4366 -20.8483 5.8319 49.8453 -112.7004 -27.9624 0.4129 3.2501 -8.8334 23.5039 -12581.9241 -1728.9470 -929.2712 748.1493 -42.8599 100.6082 -47.1095 18.0485 6.6456 -2597.8436 -2174.2740 -433.4148 -118.6004 35.2298 21.7849 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2025-01-27T00:00:00.000 0 Single Point Allethrin CONF81 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-965.7119288 RMSD=4.329e-09 Dipole=-1.7468906,-1.4687223,-0.4277303 Quadrupole=-3.4723145,0.2333152,3.2389992,-16.8623106,3.9553624,4.7986329 PG=C01 [X(C19H26O3)] 0 0.3029585973 0.5541132627 -0.3007919736 0 -0.6758298243 -0.3786865579 1.5146676286 0 4.5640955781 2.3321144813 -0.7389319935 0 -2.664257444 -1.4531759747 -0.709705904 0 -3.300910888 -0.330869506 0.0743624259 0 -1.9089871213 -0.1258203421 -0.5337204767 0 -2.2140730039 -2.686272703 0.0490967173 0 -3.1384484178 -1.7600187185 -2.1179093099 0 -4.4354820965 0.475639377 -0.4288814726 0 -0.7383540092 -0.0157879645 0.3549452473 0 -5.5100496878 0.8760357987 0.2695088348 0 1.5604618496 0.7394790586 0.4063899193 0 -6.58928387 1.703507718 -0.3818598294 0 -5.7632305804 0.5622317007 1.7209089112 0 2.2402330824 2.0220271136 -0.0663814805 0 2.5302827711 -0.3745126333 0.0676834578 0 3.7065250892 0.1120115266 -0.3825769362 0 3.6446117509 1.5813519348 -0.4392435835 0 2.1546028855 -1.7958382206 0.2893216572 0 4.9461842119 -0.6467291681 -0.7446071674 0 5.8253669046 -1.0333761984 0.4223073467 0 5.5641343645 -0.8397361878 1.713353205 0 -3.2660194871 -0.4863643012 1.1464266524 0 -1.8475786839 0.4858647397 -1.425386993 0 -1.8934929756 -2.4576651397 1.0653909045 0 -3.0424041401 -3.4002596072 0.10616977 0 -1.3848813751 -3.1791758061 -0.4698608804 0 -2.3556674834 -2.2883972997 -2.6716401435 0 -4.0209659205 -2.4077944436 -2.0841344484 0 -3.4003924712 -0.8633482994 -2.6815101898 0 -4.378335401 0.7698078355 -1.4738169802 0 1.3539694776 0.746546264 1.4777522772 0 -6.712127057 2.6610501798 0.1392608497 0 -6.3727582745 1.9114898943 -1.4325918681 0 -7.5584264774 1.1925882305 -0.3253769439 0 -6.7131898506 0.0251884451 1.8310099771 0 -4.9820279956 -0.0414913027 2.1833424312 0 -5.8627291114 1.4892624523 2.2985064083 0 2.2668021499 2.8111746699 0.6868913869 0 1.7456517377 2.418664795 -0.9571093032 0 2.9503996196 -2.4823141939 -0.0003377957 0 1.2505892226 -2.045155148 -0.2766682749 0 1.9164224327 -1.9588209695 1.3460278267 0 4.6829645753 -1.5573200939 -1.2959118581 0 5.5414274987 -0.0404003267 -1.4367360444 0 6.7555272656 -1.5219350942 0.1373265837 0 6.2641281978 -1.1590358768 2.4787188577 0 4.6531372515 -0.3571559483 2.0540401353