Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization penfluten CONF23 octanol EM64L-G16RevC.01 14-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 47 47 85 85 650 (5D, 7F) 6-311+G(d,p) 135 135 C1[X(C18H24FN3O)] C1[X(C18H24FN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 293.21050319999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8291,1.4562,1.3332;-.6581,-1.9445,-1.109;.1289,-.7681,.6611;-3.8742,.7071,.6126;-4.417,-.3163,-.0695;2.158,1.3464,.7461;2.6244,2.1513,-.4738;1.9579,1.7816,-1.8003;2.4755,-.1267,.5907;2.7675,1.907,2.0312;.4813,2.1611,-1.8236;2.6914,2.4491,-2.9583;1.4916,-1.1206,.5378;3.808,-.5284,.4929;1.8447,-2.4612,.3876;4.1625,-1.8561,.3277;3.1734,-2.8283,.2733;-.8506,-1.1623,-.1928;-2.1816,-.5944,.0506;-3.4216,-1.0978,-.4254;-2.5604,.5565,.7039;-3.6749,-2.3338,-1.2097;-4.6949,1.7485,1.1838;1.0775,1.4755,.828;3.7103,2.0465,-.573;2.4465,3.2143,-.2738;2.0338,.6967,-1.936;2.4668,2.9463,2.1754;2.4411,1.3444,2.9073;3.8587,1.883,2.0103;-.0888,1.6742,-1.0314;.3506,3.2399,-1.7034;.0151,1.8767,-2.7688;2.2386,2.1945,-3.9187;3.7385,2.1426,-2.9993;2.6713,3.5383,-2.8654;4.592,.2181,.5355;1.0775,-3.2222,.3747;-.1186,-.1751,1.4355;5.2062,-2.1311,.2465;3.4342,-3.8717,.1535;-4.7469,-2.4819,-1.3325;-3.222,-2.2809,-2.1991;-3.2643,-3.2134,-.714;-4.2095,2.7157,1.0802;-5.6337,1.772,.6393;-4.8955,1.5555,2.2367; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4122463/Gau-34261.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4122463/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/CONF #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 penfluten CONF23 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 19 16 14 14 14 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 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 -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 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 18 13 18 39 5 21 23 20 7 9 10 24 8 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 16 37 17 38 17 40 41 19 20 21 22 42 43 44 45 46 47 1.3192 1.22 1.4129 1.3579 1.0063 1.3444 1.3255 1.4437 1.3146 1.5341 1.515 1.5288 1.0913 1.5298 1.0954 1.0962 1.5248 1.5247 1.096 1.3995 1.3952 1.0915 1.0912 1.0917 1.0907 1.0934 1.0916 1.0918 1.0919 1.0933 1.3945 1.3841 1.0834 1.3832 1.0807 1.388 1.0823 1.0822 1.4674 1.4204 1.3766 1.4857 1.0891 1.0894 1.0899 1.0871 1.0856 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 18 5 5 21 4 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 11 11 12 6 6 13 6 6 6 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 3 3 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 3 18 18 20 5 5 19 1 1 4 20 20 20 42 42 43 4 4 4 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 39 39 21 23 23 20 9 10 24 10 24 24 8 25 26 25 26 26 11 12 27 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 15 15 16 37 37 17 38 38 17 40 40 16 41 41 3 19 19 20 21 21 19 22 22 4 19 19 42 43 44 43 44 44 45 46 47 46 47 47 124.6401 116.831 118.526 110.4054 121.3542 128.1795 106.5098 111.4021 110.7843 107.3763 111.0524 109.2786 106.7576 115.4823 108.8569 108.3197 109.2829 108.7743 105.6747 112.0286 110.0701 108.4471 110.2005 108.1519 107.8145 123.1691 119.1621 117.6687 110.5064 111.5082 111.9831 107.6046 107.391 107.6415 112.5781 111.0771 111.2202 107.344 106.8253 107.5332 111.5002 111.5307 111.2664 107.4114 107.4239 107.4869 119.8401 119.5671 120.5834 121.9481 119.3408 118.7073 120.4813 119.9031 119.6096 119.6046 119.9776 120.4171 119.7019 119.7707 120.5237 122.9951 121.0511 115.953 126.8057 130.6846 102.4213 111.0781 120.5566 128.3611 120.3217 130.0942 109.5736 109.9057 111.5996 111.5306 108.2705 108.2005 107.1978 110.5024 107.9889 111.0627 108.6058 109.3895 109.2381 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D115 18 18 39 39 13 13 39 39 21 23 5 5 23 23 5 5 5 21 21 21 4 4 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 6 6 14 14 6 6 13 13 3 3 9 9 9 9 37 37 13 13 38 38 14 14 40 40 2 2 3 3 18 18 21 21 18 18 20 20 5 5 5 19 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 18 18 18 18 5 5 21 21 21 21 23 23 23 23 23 23 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 9 15 9 15 2 19 2 19 20 20 1 19 1 19 45 46 47 45 46 47 19 22 8 25 26 8 25 26 8 25 26 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 11 12 27 11 12 27 11 12 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 15 3 15 16 37 16 37 17 38 17 38 17 40 17 40 16 41 16 41 15 41 15 41 20 21 20 21 5 22 5 22 1 4 1 4 42 43 44 42 43 44 129.5323 -51.5803 -49.838 129.0494 5.2309 -175.0779 -175.4087 4.2826 -1.1228 -178.5059 179.7754 0.8393 -3.0677 177.9962 -141.6141 -22.9577 96.7967 41.5065 160.1629 -80.0826 0.9805 -179.7114 62.3836 -60.9384 -175.3836 -173.4606 63.2173 -51.2279 -57.2348 179.4432 64.998 -117.2302 62.6995 118.7655 -61.3048 1.2537 -178.8166 60.2109 179.8454 -59.4665 -175.4339 -55.7994 64.8887 -56.3974 63.2371 -176.0747 68.0333 -168.9824 -51.2573 -168.8696 -45.8854 71.8398 -53.9564 69.0279 -173.247 -59.2078 61.2072 -179.0579 177.8817 -61.7033 58.0316 60.2562 -179.3288 -59.5938 179.577 59.5011 -60.5112 -56.3728 -176.4487 63.539 61.461 -58.6149 -178.6273 -1.4096 179.7145 178.6597 -0.2162 -178.9299 0.3601 1.0036 -179.7063 -179.6171 -0.5158 -0.7382 178.3632 -0.8307 179.4437 179.8749 0.1493 0.9252 -179.7765 -178.1788 1.1195 -0.1532 -179.4461 179.5711 0.2782 18.5913 -157.3724 -161.1064 22.9298 -177.3502 3.4097 -0.4832 -179.7234 -2.3278 176.4718 -179.0195 -0.22 -4.6336 115.4969 -124.6316 174.5431 -65.3264 54.5451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 673 A 650 A 1020 673 2008.9595420570 47 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= 650 RedAO= T EigKep= 1.48D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 7.25D-07 NBFU= 647 Berny optimization. local minimum Step number 34 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00050 0.00169 0.00281 0.00389 0.00428 0.00444 0.00458 0.00581 0.00805 0.01409 0.01524 0.01580 0.01655 0.01826 0.01941 0.02130 0.02200 0.02235 0.02250 0.02272 0.02284 0.02290 0.02364 0.02592 0.02881 0.03390 0.03575 0.03752 0.04370 0.04791 0.04923 0.04994 0.05085 0.05156 0.05450 0.05509 0.05529 0.05578 0.05625 0.05637 0.05877 0.07151 0.07369 0.07438 0.07788 0.07957 0.08831 0.12893 0.15563 0.15679 0.15842 0.15969 0.15976 0.15996 0.15997 0.16000 0.16001 0.16003 0.16005 0.16007 0.16013 0.16041 0.16052 0.16074 0.16153 0.16195 0.16470 0.16878 0.17022 0.17562 0.18247 0.19686 0.21114 0.21964 0.22629 0.22956 0.23717 0.24528 0.24869 0.25041 0.25134 0.25560 0.26223 0.26491 0.27364 0.29205 0.29637 0.29900 0.29993 0.30942 0.31921 0.33422 0.34114 0.34208 0.34232 0.34430 0.34441 0.34467 0.34595 0.34610 0.34626 0.34635 0.34662 0.34712 0.34746 0.34860 0.34905 0.35022 0.35082 0.35151 0.35433 0.35696 0.35726 0.35799 0.35927 0.36333 0.37254 0.38710 0.40538 0.41497 0.43094 0.44411 0.45205 0.46740 0.46883 0.47691 0.48059 0.49017 0.51828 0.55166 0.55675 0.60950 0.61195 0.83498 0.94351 -3.68671369e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 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 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0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.636257e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 18 13 18 39 5 21 23 20 7 9 10 24 8 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 16 37 17 38 17 40 41 19 20 21 22 42 43 44 45 46 47 1.3341 1.234 1.4256 1.3681 1.0093 1.3672 1.3338 1.4541 1.3298 1.5474 1.5246 1.5375 1.0915 1.5397 1.0965 1.0978 1.5347 1.5335 1.0965 1.4068 1.4022 1.0941 1.0941 1.0937 1.0922 1.0966 1.0943 1.0949 1.0948 1.0967 1.3988 1.3915 1.084 1.3895 1.0827 1.395 1.0847 1.0843 1.4713 1.428 1.3861 1.4913 1.0919 1.0928 1.0926 1.0887 1.0908 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 18 5 5 21 4 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 11 11 12 6 6 13 6 6 6 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 3 3 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 3 18 18 20 5 5 19 1 1 4 20 20 20 42 42 43 4 4 4 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 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127.0779 130.2997 102.5472 111.2198 120.4019 128.3782 120.4688 129.5441 109.9841 109.6807 110.8453 111.0259 109.0285 109.1308 107.0653 108.8698 109.4495 109.4203 109.6128 109.612 109.8582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 18 18 39 39 13 13 39 39 21 23 5 5 23 23 5 5 5 21 21 21 4 4 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 6 6 14 14 6 6 13 13 3 3 9 9 9 9 37 37 13 13 38 38 14 14 40 40 2 2 3 3 18 18 21 21 18 18 20 20 5 5 5 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 13 13 13 13 18 18 18 18 5 5 21 21 21 21 23 23 23 23 23 23 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 9 15 9 15 2 19 2 19 20 20 1 19 1 19 45 46 47 45 46 47 19 22 8 25 26 8 25 26 8 25 26 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 11 12 27 11 12 27 11 12 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 15 3 15 16 37 16 37 17 38 17 38 17 40 17 40 16 41 16 41 15 41 15 41 20 21 20 21 5 22 5 22 1 4 1 4 42 43 44 42 43 123.8056 -56.7264 -45.302 134.166 5.7902 -173.9559 174.74 -5.0061 -0.1881 179.3459 179.3886 -0.0334 -0.0995 -179.5214 179.4643 -60.7414 59.6882 -1.0975 118.6968 -120.8736 0.3358 -179.556 66.761 -56.0703 -171.0403 -168.0918 69.0769 -45.8931 -51.9875 -174.8188 70.2112 -102.6452 74.5085 133.1644 -49.682 15.2801 -167.5663 63.1031 -177.1571 -56.2596 -172.8078 -53.068 67.8294 -53.58 66.1598 -172.9427 71.9765 -164.8597 -47.1209 -166.0011 -42.8373 74.9015 -50.1491 73.0147 -169.2465 -54.9786 65.209 -175.2379 -178.2332 -58.0457 61.5074 64.2123 -175.6002 -56.0471 -179.5197 60.2395 -59.749 -55.5066 -175.7474 64.2641 62.347 -57.8937 -177.8822 -3.2176 177.3259 179.5586 0.1021 -176.8489 2.1412 0.4549 179.445 179.865 -0.0581 -0.6717 179.4052 -0.4447 179.566 -179.4368 0.5738 0.6831 -179.738 -179.3949 0.1839 -0.1346 -179.7105 179.8547 0.2788 4.5965 -171.6873 -175.6534 8.0628 -177.4445 2.4365 -0.3473 179.5336 -2.1687 177.1853 -179.132 0.2219 -3.1462 117.2986 -123.8346 176.9824 -62.5727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0510128031 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 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8291,1.4562,1.3332;-.6581,-1.9445,-1.109;.1289,-.7681,.6611;-3.8742,.7071,.6126;-4.417,-.3163,-.0695;2.158,1.3464,.7461;2.6244,2.1513,-.4738;1.9579,1.7816,-1.8003;2.4755,-.1267,.5907;2.7675,1.907,2.0312;.4813,2.1611,-1.8236;2.6914,2.4491,-2.9583;1.4916,-1.1206,.5378;3.808,-.5284,.4929;1.8447,-2.4612,.3876;4.1625,-1.8561,.3277;3.1734,-2.8283,.2733;-.8506,-1.1623,-.1927;-2.1816,-.5944,.0506;-3.4216,-1.0978,-.4254;-2.5604,.5565,.7039;-3.6749,-2.3338,-1.2097;-4.6949,1.7485,1.1838;1.0774,1.4755,.828;3.7103,2.0465,-.573;2.4465,3.2143,-.2738;2.0338,.6967,-1.936;2.4668,2.9463,2.1754;2.4411,1.3444,2.9073;3.8587,1.883,2.0103;-.0888,1.6742,-1.0314;.3506,3.24,-1.7034;.0151,1.8767,-2.7688;2.2386,2.1945,-3.9187;3.7385,2.1426,-2.9993;2.6713,3.5383,-2.8654;4.592,.2181,.5355;1.0775,-3.2222,.3747;-.1186,-.1751,1.4355;5.2062,-2.1311,.2464;3.4342,-3.8717,.1535;-4.7469,-2.4819,-1.3325;-3.222,-2.2809,-2.1991;-3.2643,-3.2134,-.714;-4.2095,2.7157,1.0802;-5.6337,1.772,.6393;-4.8954,1.5555,2.2367; 0.000000 4.347414 0.000000 3.038533 2.266371 0.000000 2.294081 4.509753 4.266502 0.000000 3.436068 4.226167 4.626307 1.344359 0.000000 4.031572 4.711895 2.931835 6.067430 6.830829 0.000000 4.856137 5.287119 4.004770 6.745177 7.472177 1.534111 0.000000 4.926009 4.604871 3.987995 6.402271 6.930747 2.591010 1.529832 0.000000 4.646049 4.001567 2.433641 6.404175 6.926568 1.514956 2.518884 3.102651 0.000000 4.671092 6.035707 3.999461 6.896683 7.808524 1.528809 2.520964 3.918078 2.509247 0.000000 3.974946 4.320251 3.857181 5.197974 5.762551 3.174679 2.532815 1.524780 3.878148 4.489007 0.000000 6.311696 5.825979 5.478689 7.674116 8.156030 3.901644 2.503166 1.524661 4.390549 5.019441 2.501012 0.000000 4.277708 2.830544 1.412903 5.668954 5.993866 2.563896 3.607177 3.755880 1.399482 3.608934 4.167304 5.138543 0.000000 6.035029 4.951524 3.690758 7.781832 8.246924 2.510321 3.084842 3.744029 1.395232 3.062737 4.864878 4.692859 2.391367 0.000000 5.453078 2.961545 2.425948 6.541684 6.634559 3.837277 4.756587 4.775049 2.426710 4.757539 5.302276 6.001906 1.394463 2.757091 0.000000 6.919642 5.030953 4.191069 8.440359 8.725619 3.801252 4.366665 4.756270 2.430271 4.359933 5.858183 5.612234 2.778343 1.384119 2.396285 0.000000 6.671128 4.167958 3.696406 7.891860 8.002519 4.322322 5.065110 5.198827 2.808222 5.067315 6.044672 6.206891 2.411351 2.395891 1.383206 1.387956 0.000000 3.184727 1.219975 1.357885 3.644901 3.667407 4.028278 4.809856 4.374738 3.570571 5.240000 3.934301 5.765064 2.453821 4.751288 3.047674 5.087600 4.380038 0.000000 2.444212 2.342718 2.396057 2.207859 2.255829 4.804415 5.559774 5.119169 4.711508 5.888402 4.265672 6.485484 3.742479 6.006260 4.450731 6.474274 5.806454 1.467388 0.000000 3.485889 2.970038 3.727613 2.130682 1.314562 6.203099 6.863875 6.254568 6.062231 7.305388 5.273273 7.507588 5.006743 7.309911 5.500305 7.659056 6.853913 2.582305 1.420430 0.000000 1.319152 3.627718 2.998101 1.325546 2.192489 4.784223 5.550866 5.309055 5.083226 5.654370 4.267834 6.676387 4.388442 6.463598 5.348922 7.152602 6.672170 2.584916 1.376572 2.180309 0.000000 4.923201 3.043514 4.518917 3.550759 2.433328 7.168874 7.767847 7.000992 6.777925 8.366218 6.152645 8.152496 5.587370 7.883722 5.747493 8.001106 7.024447 3.222347 2.616146 1.485675 3.641224 0.000000 2.884575 5.932168 5.465838 1.443724 2.431343 6.878634 7.515461 7.291432 7.435197 7.512058 6.000608 8.497338 6.849897 8.829575 7.817995 9.601042 9.147953 5.014612 3.618020 3.508835 2.491437 4.840931 0.000000 2.950160 4.296527 2.441546 5.015494 5.848462 1.091326 2.131780 2.788636 2.139580 2.119044 2.802935 4.229487 2.644831 3.403528 4.034842 4.568112 4.818995 3.423049 3.938249 5.332339 3.754129 6.422472 5.789735 0.000000 5.887825 5.941179 4.719204 7.792505 8.478683 2.153988 1.095397 2.155707 2.757161 2.773136 3.464608 2.624817 4.023280 2.788524 4.972181 4.030690 4.976709 5.589500 6.486653 7.795599 6.570482 8.610079 8.591967 3.036548 0.000000 4.894302 6.078606 4.701570 6.857313 7.721036 2.147652 1.096226 2.149786 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0.3833537 0.1699806 0.1565884 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= 672 672 672 672 672 MxSgAt= 47 MxSgA2= 47. 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= 650 RedAO= T EigKep= 1.39D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.38D-07 NBFU= 647 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 -1.44887341e-01 -1.70843092e+00 -1.90253861e+00 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 9 8 7 7 7 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 0.007478214 0.007795568 0.005780144 0.003521643 -0.012338512 -0.016624898 -0.001229116 0.001497850 0.004165405 -0.003568081 0.011447287 0.005831724 -0.018116435 -0.003983487 -0.004606255 -0.003306497 0.000825405 0.001066517 0.002878648 0.002878803 -0.000070066 0.000365797 -0.001332671 -0.001198389 0.000250111 0.001938579 0.000999118 0.001291912 0.002443309 0.003946881 -0.005241811 -0.000652124 0.000718672 0.002189068 0.000731739 -0.003531941 0.003617925 -0.001005078 0.000219974 0.004750503 0.002577554 -0.000041828 -0.002589336 -0.004348955 0.000454705 0.004488873 -0.000979042 -0.000460798 0.001166064 -0.004960686 -0.000659646 -0.006477547 0.007815324 0.010432649 0.003040921 -0.003256495 -0.001644772 0.006279296 -0.010600853 -0.005531316 0.004597622 -0.001795764 -0.000748703 -0.001686546 -0.003136188 -0.002009989 -0.004405449 0.005839728 0.002614617 -0.000183720 -0.000762933 -0.000379170 0.000663829 -0.000751086 0.000056588 -0.000716703 0.001257315 0.000024962 0.000135416 -0.000903407 0.000355404 -0.000710967 0.002122587 -0.000047362 -0.000726922 -0.001556254 0.001470448 0.001681667 -0.000486979 -0.000570264 -0.000479164 -0.001334182 0.001579230 0.000491308 0.002354161 0.000117460 -0.000409333 -0.000573185 -0.002103190 -0.001278954 -0.000602054 -0.001722095 0.002102093 -0.000719785 0.000281854 -0.000419440 0.002196075 0.000701067 -0.000034017 0.001028824 0.000033721 -0.001967901 0.000426417 -0.000530379 -0.001579815 0.003580083 0.001349754 0.001610598 -0.000501758 -0.000148662 0.000345375 -0.001590408 -0.000136139 -0.002291565 0.000428350 0.000198075 0.001780916 0.000625293 -0.001574360 0.001814485 -0.001223643 0.001163217 0.002422114 0.001172347 -0.000240596 -0.001630776 -0.000585312 -0.001277106 0.000085694 -0.001001757 0.002295741 0.018116435 0.003776512 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1040.05797234146 -1040.05801406222 -0.000041720758 -1040.05801411628 -0.000000054057 -1040.05801453560 -0.000000419319 -1040.05801456144 -0.000000025840 -1040.05801456729 -0.000000005859 -1040.05801456782 -0.000000000527 -1040.05801456795 -0.000000000131 -1040.05801456776 0.000000000195 -1040.05801456775 0.000000000006 -1040.05801457 10 1.035557767036e+03 -6.465066085469e+03 2.368747254733e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323701932 LenY= 11323248330 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) PT132932.900S 2022-09-14T22:12:36.000 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 F O N N N 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 -0.165395 -0.408734 0.029211 0.105493 -0.254109 0.247817 -0.489628 0.128274 0.685924 -0.567766 -0.655439 -0.595556 0.247263 -0.406489 -0.041998 -0.502752 -0.295531 -0.595519 1.566440 -0.743664 -0.205408 -0.661310 -0.304861 0.108976 0.140934 0.145675 0.150076 0.148597 0.151405 0.158974 0.123934 0.147435 0.150573 0.144708 0.145510 0.150235 0.152683 0.156848 0.294975 0.153000 0.155286 0.163745 0.181762 0.173727 0.189017 0.196745 0.198918 -0.00000 -24.73731 -19.09792 -14.40945 -14.34788 -14.34112 -10.31171 -10.29233 -10.21831 -10.21754 -10.21322 -10.19065 -10.18431 -10.17566 -10.17394 -10.17277 -10.17227 -10.17160 -10.16339 -10.16194 -10.15633 -10.15375 -10.14633 -10.14598 -1.28040 -1.07122 -1.04906 -0.94284 -0.86922 -0.85777 -0.81511 -0.81254 -0.77737 -0.75286 -0.74554 -0.73077 -0.70205 -0.67461 -0.67225 -0.64754 -0.63142 -0.62718 -0.60702 -0.58671 -0.57428 -0.56182 -0.55053 -0.53699 -0.52832 -0.50513 -0.49701 -0.47863 -0.47194 -0.46837 -0.46243 -0.45907 -0.44102 -0.43418 -0.43279 -0.42905 -0.42527 -0.42271 -0.41640 -0.41074 -0.39817 -0.39438 -0.38936 -0.38442 -0.38400 -0.37708 -0.37477 -0.36823 -0.36341 -0.35415 -0.33741 -0.33301 -0.31571 -0.31290 -0.30994 -0.30833 -0.29563 -0.27831 -0.26455 -0.26291 -0.25050 -0.23617 -0.03328 -0.01555 -0.00679 -0.00169 0.00523 0.01208 0.01608 0.01978 0.02620 0.02947 0.03594 0.03995 0.04206 0.04581 0.04889 0.05232 0.05396 0.05761 0.06381 0.06748 0.07254 0.07347 0.07612 0.07840 0.08005 0.08401 0.08643 0.09252 0.09538 0.09843 0.09981 0.10372 0.11006 0.11165 0.11487 0.11762 0.11872 0.12378 0.12629 0.12915 0.13258 0.13441 0.13797 0.14032 0.14591 0.15077 0.15303 0.15345 0.15595 0.16215 0.16395 0.16667 0.17207 0.17419 0.17761 0.17928 0.18050 0.18316 0.18582 0.18882 0.19209 0.19617 0.19837 0.19911 0.20102 0.20283 0.20738 0.21142 0.21376 0.21594 0.21795 0.21976 0.22055 0.22454 0.22552 0.22784 0.23101 0.23456 0.23929 0.24096 0.24189 0.24496 0.24738 0.24920 0.25181 0.25449 0.25540 0.25743 0.26072 0.26531 0.26899 0.27037 0.27136 0.27254 0.27618 0.27884 0.28249 0.28706 0.29187 0.29415 0.29523 0.29899 0.30723 0.30857 0.31403 0.31627 0.32600 0.32920 0.33178 0.33611 0.33655 0.34098 0.34192 0.34394 0.35053 0.35274 0.35566 0.36104 0.36398 0.36945 0.37026 0.37556 0.37941 0.38326 0.38658 0.38904 0.40093 0.40396 0.40770 0.41173 0.42157 0.42424 0.43200 0.43579 0.44128 0.44583 0.45131 0.45848 0.46291 0.47167 0.48025 0.48519 0.49192 0.49598 0.50235 0.51549 0.51919 0.52454 0.53353 0.53858 0.54569 0.54836 0.55031 0.55694 0.56290 0.56778 0.57621 0.57970 0.58578 0.58900 0.59323 0.60120 0.60789 0.61264 0.61672 0.62204 0.62814 0.63734 0.64184 0.64850 0.65071 0.65395 0.65700 0.65968 0.66005 0.66991 0.68193 0.68597 0.69032 0.69289 0.69837 0.70078 0.70548 0.71208 0.71517 0.72109 0.72251 0.72706 0.72898 0.73475 0.73905 0.74733 0.75081 0.75518 0.76029 0.76332 0.76770 0.77284 0.77913 0.78210 0.78266 0.78842 0.80052 0.80287 0.80808 0.81628 0.81829 0.82612 0.83173 0.83661 0.83916 0.84824 0.85186 0.85832 0.86480 0.86657 0.87908 0.88874 0.89627 0.90357 0.91401 0.92148 0.93154 0.94253 0.94651 0.95114 0.96077 0.96831 0.97802 0.98184 0.99094 1.00162 1.01374 1.02888 1.03115 1.04366 1.06023 1.06156 1.06986 1.07307 1.07545 1.08310 1.09101 1.09768 1.10675 1.11233 1.12495 1.13579 1.14547 1.14827 1.15732 1.16348 1.17921 1.18346 1.19768 1.20261 1.23157 1.24081 1.25327 1.26480 1.27398 1.28330 1.29965 1.31416 1.32388 1.32837 1.33493 1.35255 1.35698 1.37637 1.39876 1.41643 1.42250 1.43925 1.44282 1.44428 1.46697 1.46965 1.47745 1.47791 1.48583 1.48892 1.49141 1.49705 1.50663 1.51404 1.52040 1.52380 1.53151 1.54454 1.55078 1.55742 1.56247 1.56509 1.56616 1.57376 1.57925 1.58090 1.58798 1.59423 1.59635 1.60227 1.61371 1.62048 1.62415 1.62978 1.63427 1.63701 1.64098 1.65479 1.66047 1.66856 1.67126 1.67939 1.68657 1.69111 1.70031 1.70569 1.71141 1.72181 1.73492 1.73907 1.73945 1.75472 1.75789 1.77228 1.77594 1.78193 1.78787 1.79516 1.79844 1.80826 1.80941 1.82029 1.82511 1.83907 1.85779 1.86250 1.87628 1.88915 1.89734 1.90569 1.91465 1.91815 1.92428 1.93473 1.95173 1.95708 1.97401 1.97830 1.98132 1.99049 2.00056 2.00410 2.00873 2.01451 2.02170 2.04060 2.05643 2.06011 2.06197 2.07405 2.08430 2.09150 2.09386 2.10889 2.12412 2.13338 2.14164 2.15187 2.16194 2.17214 2.17949 2.18558 2.19542 2.19909 2.20798 2.21506 2.24217 2.24897 2.25697 2.27633 2.30916 2.32347 2.33228 2.35324 2.36147 2.37588 2.40285 2.41126 2.41495 2.42897 2.44116 2.44570 2.44653 2.46093 2.46976 2.47802 2.48131 2.49519 2.50048 2.50727 2.51818 2.52623 2.52744 2.53528 2.54390 2.54971 2.55409 2.56765 2.57202 2.57643 2.58725 2.59115 2.59799 2.60608 2.61485 2.62080 2.62362 2.64016 2.64070 2.65147 2.66733 2.67507 2.69288 2.69766 2.71356 2.71840 2.72578 2.72705 2.73193 2.74019 2.75405 2.75948 2.76438 2.77268 2.77400 2.78528 2.79433 2.80054 2.81589 2.83555 2.83880 2.85301 2.86296 2.86828 2.88374 2.88841 2.89287 2.90156 2.91223 2.92492 2.92930 2.93784 2.95410 2.95939 2.97462 2.98742 2.99058 3.00010 3.01400 3.02314 3.03456 3.04156 3.05164 3.06611 3.08057 3.09943 3.13912 3.17049 3.18731 3.20439 3.21609 3.22954 3.24621 3.25183 3.29289 3.34667 3.35531 3.37239 3.39308 3.39503 3.42171 3.44200 3.46313 3.49063 3.53118 3.55203 3.58140 3.59538 3.63849 3.70859 3.72997 3.74365 3.76070 3.76293 3.78961 3.79722 3.80250 3.81127 3.81664 3.82735 3.84471 3.85409 3.86133 3.86712 3.88506 3.93113 3.93751 3.96148 3.97846 3.99719 4.01972 4.04697 4.05960 4.07759 4.10260 4.14576 4.14796 4.19952 4.26165 4.27107 4.32484 4.37214 4.40142 4.41114 4.58811 4.84679 4.86201 4.90035 5.03397 5.11139 5.15378 5.33928 5.43065 5.84175 6.32882 6.48788 6.78582 23.61861 23.69501 23.84368 23.88203 23.90587 23.91620 23.93427 23.95342 23.96730 23.98145 23.98422 23.99219 23.99850 24.01597 24.07488 24.07984 24.10400 24.19603 35.52475 35.57888 35.66441 50.06822 66.79296 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 F O N N N 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 -0.172753 -0.400730 -0.021911 0.090759 -0.219816 0.310954 -0.607613 0.251720 0.747524 -0.592412 -0.665857 -0.563094 0.199434 -0.397424 -0.114839 -0.500915 -0.187615 -0.483415 1.336015 -0.630874 -0.332522 -0.702717 -0.257956 0.106188 0.146408 0.145563 0.150454 0.151466 0.152596 0.161065 0.117705 0.146558 0.156531 0.145658 0.148211 0.149820 0.153595 0.157801 0.303971 0.155275 0.157137 0.166322 0.182076 0.180199 0.182912 0.201301 0.197244 -0.00000 -3.25277314e-01 -1.71946754e+00 -1.88417618e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8268 -4.3705 -4.7891 6.5360 -127.2336 -137.1589 -140.9506 7.3416 10.3269 0.7281 7.8807 -2.0445 -5.8362 7.3416 10.3269 0.7281 -4.2470 -0.4036 -22.6874 -13.8895 -33.9398 -55.2313 -45.5593 -13.4777 -16.8101 -12.4625 -6435.3776 -2287.0935 -1639.6167 273.6695 322.7205 92.7100 28.1612 63.2979 52.3287 -1394.6764 -1349.7319 -706.5445 107.1123 25.9670 -0.3911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1040.0580146 3.02E-9 4.348E-6 5.8250459,-0.9927669,-4.832279,-6.1511155,-7.0396584,0.492032 C01 [X(C18H24F1N3O1)] -0.3076958 1.829056 1.7811151 -0.000000408 -0.000007038 -0.000005301 0.000001147 -0.000000420 0.000007253 0.000014068 -0.000002584 0.000011267 -0.000005184 0.000009196 0.000004376 0.000001910 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8471,1.0801,1.8411;-.4339,-1.8609,-1.1138;.2332,-.7582,.7712;-3.785,.6932,.6337;-4.2337,-.0771,-.4029;2.263,1.3785,.7973;2.476,2.0177,-.5957;1.5142,1.538,-1.6982;2.6002,-.1078,.7601;3.0647,2.1338,1.87;.0954,2.0858,-1.4931;2.0432,1.9368,-3.0812;1.6137,-1.1098,.7148;3.9394,-.5206,.7102;1.9634,-2.4612,.6258;4.2931,-1.8627,.6102;3.2989,-2.8402,.5662;-.6952,-1.1097,-.1703;-2.0397,-.5357,-.0049;-3.1969,-.8119,-.7947;-2.4994,.432,.8746;-3.3365,-1.7699,-1.929;-4.6637,1.6394,1.3023;1.2089,1.4955,1.0553;3.5103,1.8221,-.9026;2.3819,3.1071,-.4974;1.4669,.4432,-1.6624;2.7037,3.1635,1.9507;2.9608,1.6597,2.8505;4.1302,2.1777,1.6276;-.302,1.8465,-.5043;.0868,3.1772,-1.5999;-.5964,1.6716,-2.2329;1.3637,1.6087,-3.8745;3.0246,1.4919,-3.275;2.1472,3.0257,-3.1607;4.7233,.2278,.734;1.1785,-3.2066,.6028;-.0303,-.0767,1.4675;5.3397,-2.1441,.5669;3.5602,-3.89,.493;-4.3705,-1.7761,-2.28;-2.6808,-1.4903,-2.7572;-3.0556,-2.781,-1.6249;-4.1083,2.1348,2.0968;-5.0137,2.3809,.5829;-5.5145,1.1058,1.7281; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization penfluten CONF23 octanol EM64L-G16RevC.01 135 C1[X(C18H24FN3O)] 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 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8471,1.0801,1.8411;-.4339,-1.8609,-1.1138;.2332,-.7582,.7712;-3.785,.6932,.6337;-4.2337,-.0771,-.4029;2.263,1.3785,.7973;2.476,2.0177,-.5957;1.5142,1.538,-1.6982;2.6002,-.1078,.7601;3.0647,2.1338,1.87;.0954,2.0858,-1.4931;2.0432,1.9368,-3.0812;1.6137,-1.1098,.7148;3.9394,-.5206,.7102;1.9634,-2.4612,.6258;4.2931,-1.8627,.6102;3.2989,-2.8402,.5662;-.6952,-1.1097,-.1703;-2.0397,-.5357,-.0049;-3.1969,-.8119,-.7947;-2.4994,.432,.8746;-3.3365,-1.7699,-1.929;-4.6637,1.6394,1.3023;1.2089,1.4955,1.0553;3.5103,1.8221,-.9026;2.3819,3.1071,-.4974;1.4669,.4432,-1.6624;2.7037,3.1635,1.9507;2.9608,1.6597,2.8505;4.1302,2.1777,1.6276;-.302,1.8465,-.5043;.0868,3.1772,-1.5999;-.5964,1.6716,-2.2329;1.3637,1.6087,-3.8745;3.0246,1.4919,-3.275;2.1472,3.0257,-3.1607;4.7233,.2278,.734;1.1785,-3.2066,.6028;-.0303,-.0767,1.4675;5.3397,-2.1441,.5669;3.5602,-3.89,.493;-4.3705,-1.7761,-2.28;-2.6808,-1.4903,-2.7572;-3.0556,-2.781,-1.6249;-4.1083,2.1348,2.0968;-5.0137,2.3809,.5829;-5.5145,1.1058,1.7281; Optimization penfluten CONF23 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 19 16 14 14 14 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 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/CONF23/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 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 18 13 18 39 5 21 23 20 7 9 10 24 8 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 16 37 17 38 17 40 41 19 20 21 22 42 43 44 45 46 47 1.3341 1.234 1.4256 1.3681 1.0093 1.3672 1.3338 1.4541 1.3298 1.5474 1.5246 1.5375 1.0915 1.5397 1.0965 1.0978 1.5347 1.5335 1.0965 1.4068 1.4022 1.0941 1.0941 1.0937 1.0922 1.0966 1.0943 1.0949 1.0948 1.0967 1.3988 1.3915 1.084 1.3895 1.0827 1.395 1.0847 1.0843 1.4713 1.428 1.3861 1.4913 1.0919 1.0928 1.0926 1.0887 1.0908 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 13 18 5 5 21 4 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 11 11 12 6 6 13 6 6 6 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 3 3 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 3 18 18 20 5 5 19 1 1 4 20 20 20 42 42 43 4 4 4 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 39 39 21 23 23 20 9 10 24 10 24 24 8 25 26 25 26 26 11 12 27 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 15 15 16 37 37 17 38 38 17 40 40 16 41 41 3 19 19 20 21 21 19 22 22 4 19 19 42 43 44 43 44 44 45 46 47 46 47 47 124.5086 116.5244 118.1007 110.0557 121.1277 128.8146 106.192 110.5103 110.6933 107.5486 112.3703 108.8971 106.6138 115.4615 107.9468 108.51 109.4645 108.6468 106.4396 111.7509 110.4432 108.3436 110.2829 108.1858 107.7006 122.6867 119.937 117.3183 109.9863 111.2838 111.9099 108.0786 107.4566 107.9671 112.2804 110.4531 111.036 107.6662 107.4049 107.8125 111.1865 111.2945 110.8706 107.8354 107.6884 107.8042 120.1388 118.8726 120.9864 121.9514 119.1248 118.9162 120.4333 119.0277 120.539 119.8005 119.8923 120.3072 119.5051 119.9056 120.5879 122.6079 121.1257 116.2659 127.0779 130.2997 102.5472 111.2198 120.4019 128.3782 120.4688 129.5441 109.9841 109.6807 110.8453 111.0259 109.0285 109.1308 107.0653 108.8698 109.4495 109.4203 109.6128 109.612 109.8582 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D115 18 18 39 39 13 13 39 39 21 23 5 5 23 23 5 5 5 21 21 21 4 4 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 6 6 14 14 6 6 13 13 3 3 9 9 9 9 37 37 13 13 38 38 14 14 40 40 2 2 3 3 18 18 21 21 18 18 20 20 5 5 5 19 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 20 13 13 13 13 18 18 18 18 5 5 21 21 21 21 23 23 23 23 23 23 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 22 9 15 9 15 2 19 2 19 20 20 1 19 1 19 45 46 47 45 46 47 19 22 8 25 26 8 25 26 8 25 26 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 11 12 27 11 12 27 11 12 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 15 3 15 16 37 16 37 17 38 17 38 17 40 17 40 16 41 16 41 15 41 15 41 20 21 20 21 5 22 5 22 1 4 1 4 42 43 44 42 43 44 123.8056 -56.7264 -45.302 134.166 5.7902 -173.9559 174.74 -5.0061 -0.1881 179.3459 179.3886 -0.0334 -0.0995 -179.5214 179.4643 -60.7414 59.6882 -1.0975 118.6968 -120.8736 0.3358 -179.556 66.761 -56.0703 -171.0403 -168.0918 69.0769 -45.8931 -51.9875 -174.8188 70.2112 -102.6452 74.5085 133.1644 -49.682 15.2801 -167.5663 63.1031 -177.1571 -56.2596 -172.8078 -53.068 67.8294 -53.58 66.1598 -172.9427 71.9765 -164.8597 -47.1209 -166.0011 -42.8373 74.9015 -50.1491 73.0147 -169.2465 -54.9786 65.209 -175.2379 -178.2332 -58.0457 61.5074 64.2123 -175.6002 -56.0471 -179.5197 60.2395 -59.749 -55.5066 -175.7474 64.2641 62.347 -57.8937 -177.8822 -3.2176 177.3259 179.5586 0.1021 -176.8489 2.1412 0.4549 179.445 179.865 -0.0581 -0.6717 179.4052 -0.4447 179.566 -179.4368 0.5738 0.6831 -179.738 -179.3949 0.1839 -0.1346 -179.7105 179.8547 0.2788 4.5965 -171.6873 -175.6534 8.0628 -177.4445 2.4365 -0.3473 179.5336 -2.1687 177.1853 -179.132 0.2219 -3.1462 117.2986 -123.8346 176.9824 -62.5727 56.2941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00041 0.00086 0.00201 0.00252 0.00295 0.00332 0.00417 0.00444 0.00536 0.00635 0.00697 0.00890 0.01310 0.01592 0.01719 0.01727 0.01812 0.02108 0.02269 0.02334 0.02425 0.02606 0.02730 0.02899 0.03549 0.03828 0.03875 0.04166 0.04285 0.04333 0.04473 0.04506 0.04553 0.04563 0.04592 0.04648 0.04680 0.04818 0.04929 0.05172 0.05477 0.05519 0.05617 0.05916 0.05925 0.07154 0.07514 0.10890 0.11594 0.11785 0.11855 0.12055 0.12158 0.12185 0.12340 0.12550 0.12877 0.13132 0.13201 0.13775 0.13956 0.14081 0.14339 0.14479 0.14601 0.14871 0.16082 0.17149 0.17449 0.17803 0.17940 0.18412 0.18553 0.18667 0.18901 0.19177 0.19341 0.19378 0.20117 0.20847 0.21937 0.23035 0.23367 0.23880 0.25288 0.25643 0.26574 0.28063 0.28393 0.29329 0.30271 0.30479 0.31896 0.32012 0.32210 0.32503 0.32625 0.32645 0.32852 0.32978 0.33070 0.33104 0.33137 0.33389 0.33682 0.33769 0.33864 0.33888 0.34062 0.34088 0.34175 0.34533 0.34611 0.34955 0.35609 0.35661 0.35729 0.35930 0.36331 0.36426 0.37404 0.40207 0.40788 0.41585 0.42965 0.44969 0.45764 0.46312 0.46516 0.47282 0.48613 0.50131 0.56156 0.74156 0.83119 Angle between quadratic step and forces= 80.06 degrees. 1 2 0.00037055 0.00000009 0.00000008 0.00000001 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 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 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 D115 2.52104 2.33195 2.69408 2.58541 1.90733 2.58358 2.52052 2.74780 2.51300 2.92414 2.88100 2.90540 2.06259 2.90960 2.07203 2.07462 2.90015 2.89782 2.07206 2.65848 2.64980 2.06760 2.06746 2.06670 2.06401 2.07234 2.06795 2.06911 2.06887 2.07238 2.64335 2.62965 2.04853 2.62581 2.04596 2.63609 2.04970 2.04909 2.78034 2.69849 2.61937 2.81808 2.06344 2.06509 2.06469 2.05727 2.06141 2.06122 2.17308 2.03373 2.06125 1.92083 2.11408 2.24824 1.85340 1.92877 1.93196 1.87708 1.96123 1.90061 1.86076 2.01518 1.88403 1.89386 1.91052 1.89624 1.85772 1.95042 1.92760 1.89095 1.92480 1.88820 1.87973 2.14129 2.09330 2.04759 1.91962 1.94227 1.95320 1.88633 1.87547 1.88438 1.95966 1.92777 1.93794 1.87913 1.87457 1.88168 1.94057 1.94246 1.93506 1.88208 1.87952 1.88154 2.09682 2.07472 2.11161 2.12845 2.07912 2.07548 2.10196 2.07742 2.10380 2.09091 2.09252 2.09976 2.08576 2.09275 2.10466 2.13991 2.11404 2.02922 2.21793 2.27416 1.78979 1.94115 2.10141 2.24062 2.10258 2.26097 1.91958 1.91429 1.93462 1.93777 1.90291 1.90469 1.86864 1.90014 1.91025 1.90975 1.91310 1.91309 1.91739 2.16082 -0.99006 -0.79067 2.34164 0.10106 -3.03610 3.04979 -0.08737 -0.00328 3.13018 3.13092 -0.00058 -0.00174 -3.13324 3.13224 -1.06014 1.04176 -0.01916 2.07165 -2.10964 0.00586 -3.13384 1.16520 -0.97861 -2.98522 -2.93375 1.20562 -0.80099 -0.90735 -3.05116 1.22542 -1.79150 1.30042 2.32416 -0.86711 0.26669 -2.92458 1.10136 -3.09197 -0.98192 -3.01607 -0.92621 1.18385 -0.93515 1.15471 -3.01842 1.25623 -2.87734 -0.82242 -2.89727 -0.74765 1.30728 -0.87527 1.27435 -2.95391 -0.95956 1.13811 -3.05848 -3.11076 -1.01309 1.07351 1.12072 -3.06480 -0.97821 -3.13321 1.05138 -1.04282 -0.96877 -3.06737 1.12162 1.08816 -1.01044 -3.10463 -0.05616 3.09492 3.13389 0.00178 -3.08660 0.03737 0.00794 3.13191 3.13924 -0.00101 -0.01172 3.13121 -0.00776 3.13402 -3.13176 0.01002 0.01192 -3.13702 -3.13103 0.00321 -0.00235 -3.13654 3.13906 0.00487 0.08022 -2.99651 -3.06573 0.14072 -3.09699 0.04252 -0.00606 3.13345 -0.03785 3.09247 -3.12644 0.00387 -0.05491 2.04725 -2.16132 3.08893 -1.09210 0.98252 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00001 -0.00005 -0.00000 -0.00003 0.00003 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00001 -0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00000 -0.00002 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00001 -0.00002 0.00004 0.00001 -0.00004 0.00002 -0.00011 -0.00011 0.00013 0.00012 0.00014 0.00004 -0.00009 -0.00019 -0.00003 0.00048 0.00005 0.00005 -0.00051 -0.00051 0.00042 0.00042 0.00046 0.00104 0.00104 0.00107 0.00001 0.00004 -0.00008 -0.00006 -0.00007 -0.00007 -0.00006 -0.00007 -0.00007 -0.00005 -0.00006 -0.00022 -0.00023 -0.00025 -0.00025 -0.00023 -0.00023 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00002 0.00004 0.00003 0.00002 0.00003 0.00003 0.00001 0.00003 0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00003 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00002 0.00004 0.00008 0.00024 0.00017 0.00034 0.00015 0.00012 0.00002 -0.00001 -0.00017 -0.00018 -0.00004 -0.00004 -0.00056 -0.00059 -0.00060 -0.00053 -0.00055 -0.00056 2.52102 2.33193 2.69406 2.58545 1.90733 2.58359 2.52054 2.74777 2.51300 2.92412 2.88101 2.90542 2.06259 2.90961 2.07203 2.07462 2.90015 2.89781 2.07206 2.65848 2.64981 2.06760 2.06746 2.06670 2.06400 2.07234 2.06795 2.06911 2.06887 2.07238 2.64336 2.62964 2.04853 2.62581 2.04596 2.63610 2.04970 2.04909 2.78035 2.69849 2.61937 2.81808 2.06344 2.06509 2.06469 2.05728 2.06140 2.06123 2.17309 2.03374 2.06120 1.92083 2.11405 2.24827 1.85341 1.92877 1.93199 1.87708 1.96122 1.90060 1.86075 2.01517 1.88404 1.89387 1.91051 1.89625 1.85772 1.95043 1.92760 1.89093 1.92481 1.88820 1.87974 2.14129 2.09327 2.04760 1.91962 1.94226 1.95320 1.88633 1.87547 1.88438 1.95966 1.92777 1.93795 1.87913 1.87457 1.88168 1.94057 1.94246 1.93506 1.88208 1.87952 1.88154 2.09683 2.07472 2.11159 2.12846 2.07910 2.07550 2.10197 2.07742 2.10380 2.09090 2.09252 2.09976 2.08576 2.09274 2.10466 2.13992 2.11406 2.02920 2.21791 2.27416 1.78980 1.94114 2.10144 2.24060 2.10260 2.26096 1.91958 1.91430 1.93461 1.93777 1.90288 1.90471 1.86864 1.90012 1.91024 1.90979 1.91311 1.91305 1.91741 2.16071 -0.99018 -0.79054 2.34176 0.10120 -3.03606 3.04970 -0.08756 -0.00332 3.13065 3.13097 -0.00053 -0.00225 -3.13375 3.13267 -1.05972 1.04221 -0.01812 2.07269 -2.10857 0.00587 -3.13381 1.16512 -0.97867 -2.98529 -2.93383 1.20556 -0.80105 -0.90742 -3.05122 1.22536 -1.79172 1.30019 2.32391 -0.86736 0.26646 -2.92481 1.10134 -3.09200 -0.98194 -3.01607 -0.92622 1.18384 -0.93518 1.15468 -3.01845 1.25625 -2.87731 -0.82238 -2.89725 -0.74762 1.30730 -0.87526 1.27437 -2.95389 -0.95955 1.13812 -3.05848 -3.11077 -1.01310 1.07350 1.12070 -3.06482 -0.97823 -3.13324 1.05135 -1.04285 -0.96879 -3.06739 1.12160 1.08815 -1.01045 -3.10464 -0.05615 3.09494 3.13390 0.00180 -3.08661 0.03734 0.00792 3.13187 3.13923 -0.00103 -0.01174 3.13119 -0.00776 3.13401 -3.13174 0.01002 0.01193 -3.13704 -3.13102 0.00320 -0.00235 -3.13652 3.13908 0.00491 0.08030 -2.99627 -3.06556 0.14106 -3.09684 0.04264 -0.00604 3.13344 -0.03802 3.09229 -3.12648 0.00383 -0.05548 2.04666 -2.16192 3.08840 -1.09266 0.98195 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001639 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.472158e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 3 3 4 4 4 5 6 6 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 12 13 14 14 15 15 16 16 17 18 19 19 20 22 22 22 23 23 23 21 18 13 18 39 5 21 23 20 7 9 10 24 8 25 26 11 12 27 13 14 28 29 30 31 32 33 34 35 36 15 16 37 17 38 17 40 41 19 20 21 22 42 43 44 45 46 47 1.3341 1.234 1.4256 1.3681 1.0093 1.3672 1.3338 1.4541 1.3298 1.5474 1.5246 1.5375 1.0915 1.5397 1.0965 1.0978 1.5347 1.5335 1.0965 1.4068 1.4022 1.0941 1.0941 1.0937 1.0922 1.0966 1.0943 1.0949 1.0948 1.0967 1.3988 1.3915 1.084 1.3895 1.0827 1.395 1.0847 1.0843 1.4713 1.428 1.3861 1.4913 1.0919 1.0928 1.0926 1.0887 1.0908 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 18 5 5 21 4 7 7 7 9 9 10 6 6 6 8 8 25 7 7 7 11 11 12 6 6 13 6 6 6 28 28 29 8 8 8 31 31 32 8 8 8 34 34 35 3 3 9 9 9 16 13 13 17 14 14 17 15 15 16 2 2 3 18 18 20 5 5 19 1 1 4 20 20 20 42 42 43 4 4 4 45 45 46 3 3 3 4 4 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 18 39 39 21 23 23 20 9 10 24 10 24 24 8 25 26 25 26 26 11 12 27 12 27 27 13 14 14 28 29 30 29 30 30 31 32 33 32 33 33 34 35 36 35 36 36 9 15 15 16 37 37 17 38 38 17 40 40 16 41 41 3 19 19 20 21 21 19 22 22 4 19 19 42 43 44 43 44 44 45 46 47 46 47 47 124.5086 116.5244 118.1007 110.0557 121.1277 128.8146 106.192 110.5103 110.6933 107.5486 112.3703 108.8971 106.6138 115.4615 107.9468 108.51 109.4645 108.6468 106.4396 111.7509 110.4432 108.3436 110.2829 108.1858 107.7006 122.6867 119.937 117.3183 109.9863 111.2838 111.9099 108.0786 107.4566 107.9671 112.2804 110.4531 111.036 107.6662 107.4049 107.8125 111.1865 111.2945 110.8706 107.8354 107.6884 107.8042 120.1388 118.8726 120.9864 121.9514 119.1248 118.9162 120.4333 119.0277 120.539 119.8005 119.8923 120.3072 119.5051 119.9056 120.5879 122.6079 121.1257 116.2659 127.0779 130.2997 102.5472 111.2198 120.4019 128.3782 120.4688 129.5441 109.9841 109.6807 110.8453 111.0259 109.0285 109.1308 107.0653 108.8698 109.4495 109.4203 109.6128 109.612 109.8582 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D114 18 18 39 39 13 13 39 39 21 23 5 5 23 23 5 5 5 21 21 21 4 4 9 9 9 10 10 10 24 24 24 7 7 10 10 24 24 7 7 7 9 9 9 24 24 24 6 6 6 25 25 25 26 26 26 7 7 7 12 12 12 27 27 27 7 7 7 11 11 11 27 27 27 6 6 14 14 6 6 13 13 3 3 9 9 9 9 37 37 13 13 38 38 14 14 40 40 2 2 3 3 18 18 21 21 18 18 20 20 5 5 5 19 19 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 20 20 20 20 20 13 13 13 13 18 18 18 18 5 5 21 21 21 21 23 23 23 23 23 23 20 20 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 22 22 22 22 22 9 15 9 15 2 19 2 19 20 20 1 19 1 19 45 46 47 45 46 47 19 22 8 25 26 8 25 26 8 25 26 13 14 13 14 13 14 28 29 30 28 29 30 28 29 30 11 12 27 11 12 27 11 12 27 31 32 33 31 32 33 31 32 33 34 35 36 34 35 36 34 35 36 3 15 3 15 16 37 16 37 17 38 17 38 17 40 17 40 16 41 16 41 15 41 15 41 20 21 20 21 5 22 5 22 1 4 1 4 42 43 44 42 43 123.8056 -56.7264 -45.302 134.166 5.7902 -173.9559 174.74 -5.0061 -0.1881 179.3459 179.3886 -0.0334 -0.0995 -179.5214 179.4643 -60.7414 59.6882 -1.0975 118.6968 -120.8736 0.3358 -179.556 66.761 -56.0703 -171.0403 -168.0918 69.0769 -45.8931 -51.9875 -174.8188 70.2112 -102.6452 74.5085 133.1644 -49.682 15.2801 -167.5663 63.1031 -177.1571 -56.2596 -172.8078 -53.068 67.8294 -53.58 66.1598 -172.9427 71.9765 -164.8597 -47.1209 -166.0011 -42.8373 74.9015 -50.1491 73.0147 -169.2465 -54.9786 65.209 -175.2379 -178.2332 -58.0457 61.5074 64.2123 -175.6002 -56.0471 -179.5197 60.2395 -59.749 -55.5066 -175.7474 64.2641 62.347 -57.8937 -177.8822 -3.2176 177.3259 179.5586 0.1021 -176.8489 2.1412 0.4549 179.445 179.865 -0.0581 -0.6717 179.4052 -0.4447 179.566 -179.4368 0.5738 0.6831 -179.738 -179.3949 0.1839 -0.1346 -179.7105 179.8547 0.2788 4.5965 -171.6873 -175.6534 8.0628 -177.4445 2.4365 -0.3473 179.5336 -2.1687 177.1853 -179.132 0.2219 -3.1462 117.2986 -123.8346 176.9824 -62.5727 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 673 A 650 A 650 1020 673 85 85 2020.7557324886 47 47 47 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 -0.0530345243 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 4.402065 0.000000 2.975198 2.283467 0.000000 2.315890 4.561477 4.274561 0.000000 3.474305 4.257409 4.668589 1.367174 0.000000 4.251040 4.628092 2.947223 6.088933 6.765052 0.000000 5.050406 4.876469 3.821567 6.516659 7.031753 1.547388 0.000000 4.902589 3.961005 3.607171 5.851001 6.109432 2.610281 1.539694 0.000000 4.728410 3.973754 2.454709 6.436516 6.932202 1.524557 2.524245 3.151457 0.000000 5.023577 6.091017 4.193799 7.107903 7.957382 1.537473 2.537635 3.935833 2.544068 0.000000 3.987709 4.000071 3.637908 4.639029 4.960608 3.231786 2.545040 1.534693 4.020331 4.486536 0.000000 6.332307 4.942635 5.037878 7.022549 7.115399 3.924607 2.524179 1.533458 4.387106 5.059270 2.517619 0.000000 4.247466 2.846217 1.425646 5.692413 6.042161 2.572919 3.498938 3.583818 1.406808 3.736342 4.170380 4.886347 0.000000 6.109319 4.924354 3.714244 7.819547 8.260410 2.534592 3.207761 3.989930 1.402213 3.025798 5.140399 4.899883 2.399153 0.000000 5.342069 3.022251 2.432067 6.557058 6.719112 3.855211 4.670769 4.647264 2.441716 4.886171 5.353029 5.752511 1.398799 2.770875 0.000000 6.919292 5.031584 4.210489 8.472840 8.770434 3.829023 4.451227 4.961391 2.442910 4.366635 6.134720 5.755365 2.785128 1.391548 2.405396 0.000000 6.593590 4.209001 3.711499 7.916555 8.081720 4.350178 5.062302 5.242300 2.826959 5.147341 6.226475 6.140068 2.420013 2.410757 1.389519 1.394959 0.000000 3.188715 1.234015 1.368142 3.666616 3.693444 3.984703 4.474158 3.771793 3.567729 5.368334 3.547673 5.025280 2.472711 4.754067 3.086827 5.104777 4.414730 0.000000 2.460833 2.358921 2.412075 2.228009 2.276444 4.777140 5.221230 4.449572 4.721989 6.057734 3.694057 5.678736 3.767639 6.021723 4.486712 6.499519 5.842780 1.471290 0.000000 3.514168 2.972561 3.771013 2.156749 1.329822 6.094450 6.342559 5.341635 6.043110 7.415152 4.441113 6.343676 5.050658 7.299011 5.600613 7.692687 6.939855 2.595606 1.427979 0.000000 1.334076 3.671188 2.982405 1.333804 2.213347 4.856192 5.425100 4.894145 5.129397 5.903059 3.882587 6.208800 4.395505 6.510951 5.324441 7.174525 6.665088 2.593081 1.386110 2.195546 0.000000 4.955293 3.016274 4.588858 3.582647 2.449378 6.978515 7.064685 5.875877 6.725958 8.405137 5.180252 6.633982 5.650699 7.839960 5.924050 8.041585 7.169430 3.241256 2.628151 1.491264 3.661887 0.000000 2.921738 5.998364 5.478166 1.454071 2.457404 6.949976 7.397381 6.868807 7.490708 7.764954 5.537381 8.017900 6.878121 8.889791 7.822470 9.641953 9.165789 5.047284 3.650314 3.543683 2.514887 4.881159 0.000000 3.182648 4.320843 2.472245 5.075563 5.849931 1.091477 2.145742 2.770772 2.143233 2.124796 2.843044 4.242857 2.658441 3.411567 4.050865 4.581209 4.837950 3.451781 3.975396 5.306410 3.862096 6.342756 5.879589 0.000000 6.064698 5.400578 4.494333 7.540371 7.989138 2.154590 1.096470 2.167491 2.705147 2.825419 3.475610 2.629011 3.848305 2.876353 4.803764 4.059418 4.892795 5.178592 6.096596 7.206670 6.419374 7.799723 8.468163 3.039190 0.000000 5.240362 5.743664 4.600707 6.718422 7.342582 2.162937 1.097842 2.157968 3.459021 2.649134 2.694881 2.856642 4.454402 4.128427 5.695878 5.438566 6.110871 5.230330 5.750065 6.824166 5.732871 7.650822 7.418434 2.526642 1.757508 0.000000 4.864450 3.036871 2.981198 5.737356 5.861166 2.749319 2.153037 1.096484 2.730711 4.229536 2.146611 2.139209 2.843344 3.559691 3.730697 4.297563 4.370779 3.051570 4.000240 4.906981 4.708330 5.295417 6.914067 2.925787 2.579644 3.048149 0.000000 5.006229 6.669376 4.782711 7.066903 8.010529 2.170453 2.801591 4.167947 3.482777 1.094125 4.452471 5.221221 4.579990 4.078927 5.825870 5.439227 6.189945 5.857565 6.325251 7.626148 5.974275 8.710646 7.551322 2.412101 3.254443 2.469800 4.688796 0.000000 4.946807 6.295651 4.196426 7.166276 8.084717 2.186760 3.498530 4.774779 2.761173 1.094051 5.221030 6.008661 3.747811 3.208104 4.788157 4.381919 5.057850 5.491936 6.162712 7.570616 5.935166 8.617607 7.780178 2.513723 3.796616 3.693021 4.906999 1.771154 0.000000 6.080990 6.682593 4.953742 8.114380 8.897309 2.194257 2.775825 4.279459 2.883949 1.093651 5.101669 5.156208 4.239517 2.856303 5.217105 4.169660 5.195855 6.109307 6.935127 8.275972 6.896879 9.164364 8.816398 3.053983 2.629221 2.904507 4.574545 1.763830 1.769519 0.000000 2.911299 3.759436 2.949141 3.841473 4.378210 2.914093 2.784755 2.195287 3.720270 4.129623 1.092225 3.485506 3.727641 5.006641 4.996514 6.009492 6.006419 3.000811 2.990648 3.941021 2.954827 4.931192 4.725608 2.199625 3.833117 2.965168 2.537580 4.098255 4.683517 4.929397 0.000000 4.469778 5.088211 4.596855 5.113800 5.539859 3.703731 2.839202 2.175799 4.762186 4.690055 1.096635 2.749595 5.105667 5.818266 6.345672 6.926581 7.156747 4.586148 4.566427 5.229135 4.510928 6.025096 5.775417 3.337324 3.747381 2.547115 3.063243 4.410843 5.510827 5.269276 1.767072 0.000000 4.302577 3.709066 3.951804 4.398007 4.431340 4.176592 3.498553 2.181392 4.726811 5.518210 1.094309 2.785235 4.616253 5.834419 5.639604 6.669408 6.585194 3.464047 3.452490 3.872803 3.849049 4.409634 5.389060 3.755375 4.319416 3.734006 2.468092 5.533472 6.204458 6.123782 1.762246 1.770403 0.000000 6.577024 4.784464 5.335061 6.904462 6.798846 4.763140 3.486440 2.182651 5.094675 6.014020 2.739959 1.094925 5.339969 5.673451 6.097337 6.383163 6.577118 5.034861 5.581759 6.011903 6.234007 6.106744 7.945412 4.933600 3.672325 3.832376 2.502527 6.176293 6.912296 6.184760 3.766892 3.043716 2.557452 0.000000 7.076549 5.279466 5.406104 7.892202 7.961958 4.144427 2.784975 2.183908 4.361356 5.185024 3.479672 1.094800 4.967696 4.557258 5.654145 5.287390 5.796281 5.499415 6.360193 7.082751 6.989821 7.274248 8.948918 4.695582 2.444024 3.276801 2.475205 5.495956 6.128151 5.072333 4.343800 3.778454 3.772208 1.769674 0.000000 6.690107 5.893218 5.782755 7.418164 7.612340 4.288564 2.775428 2.179992 5.039508 5.190817 2.806055 1.096654 5.692634 5.547179 6.669123 6.536037 7.044461 5.841424 6.338198 6.991663 6.678469 7.388226 8.260034 4.582183 2.899209 2.674860 3.062168 5.143445 6.217883 5.251588 3.800700 2.589203 3.197087 1.769516 1.770721 0.000000 6.717304 5.862942 4.597219 8.521666 9.034012 2.716868 3.165830 4.234460 2.149649 2.770256 5.461670 4.965829 3.385138 1.084036 3.854803 2.137835 3.386677 5.653885 6.845999 8.133099 7.227010 8.720291 9.509554 3.749836 2.586856 3.910142 4.048917 3.765301 3.104255 2.225406 5.422807 5.970217 6.259902 5.867961 4.533847 5.443623 0.000000 5.391010 2.712509 2.629909 6.312345 6.332218 4.715605 5.514859 5.283846 3.412945 5.803677 5.794442 6.385506 2.144420 3.853405 1.082674 3.392183 2.152159 2.916388 4.226093 5.179924 5.180761 5.372109 7.622572 4.723917 5.743840 6.520833 4.305250 6.687366 5.648885 6.225212 5.380578 6.840815 5.915088 6.577873 6.365607 7.344600 4.937388 0.000000 2.185974 3.163749 1.009314 3.922501 4.600747 2.797472 3.863274 3.874855 2.724090 3.824515 3.668390 5.389261 2.082395 4.065525 3.220125 4.755648 4.419605 2.047287 2.533049 3.960466 2.589772 5.033302 4.943747 2.043851 4.664619 4.451471 3.508258 4.266976 3.724901 4.734737 2.767670 4.473307 4.131558 5.772401 5.855210 5.982100 4.819479 3.464817 0.000000 7.979260 6.019966 5.295138 9.555912 9.841896 4.682700 5.183922 5.772599 3.418848 5.017319 7.045447 6.389775 3.869731 2.148794 3.391677 1.084654 2.156262 6.167100 7.574298 8.746548 8.257300 9.035863 10.720227 5.527053 4.608339 6.120155 5.163588 6.085493 5.034140 4.611434 6.992862 7.784857 7.591804 7.044079 5.774090 7.128331 2.456306 4.294882 5.824246 0.000000 7.467151 4.759477 4.577621 8.659010 8.722747 5.434413 6.104317 6.200932 3.911272 6.199011 7.187526 7.002056 3.401175 3.397704 2.146841 2.158953 1.084329 5.126271 6.546673 7.536026 7.452854 7.610931 9.942937 5.903292 5.880396 7.164456 5.273016 7.253311 6.059448 6.199145 6.987015 8.148064 7.459210 7.357785 6.591638 7.948143 4.285699 2.480282 5.327557 2.494092 0.000000 5.613274 4.106541 5.616027 3.863853 2.535460 7.963902 8.006520 6.778778 7.785600 9.369658 5.956308 7.454102 6.724833 8.920270 7.002246 9.133353 8.249426 4.289854 3.485252 2.124371 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9221,-.8358,-1.9448;-.4846,1.8862,1.202;.1958,.8566,-.7192;-3.8793,-.4325,-.7744;-4.3287,.3005,.2885;2.1388,-1.358,-.8011;2.2833,-2.0772,.5614;1.3079,-1.6162,1.6599;2.5336,.1092,-.6751;2.9424,-2.0888,-1.8891;-.1247,-2.0934,1.3853;1.7778,-2.1081,3.0342;1.5868,1.1474,-.6047;3.8859,.463,-.5649;1.9871,2.4767,-.4338;4.2895,1.7823,-.3834;3.3342,2.7965,-.3158;-.7464,1.1966,.2127;-2.107,.6882,-.0215;-3.276,.9704,.7485;-2.5776,-.2126,-.9642;-3.4123,1.873,1.9277;-4.774,-1.3054,-1.5174;1.0894,-1.4177,-1.0951;3.3146,-1.9408,.9078;2.1489,-3.1551,.4024;1.3052,-.5199,1.6812;2.5435,-3.0971,-2.035;2.8878,-1.5604,-2.8456;3.9974,-2.1893,-1.619;-.4816,-1.7866,.3997;-.18,-3.1876,1.4335;-.8219,-1.6901,2.1261;1.0877,-1.7939,3.8241;2.7696,-1.7148,3.2795;1.8358,-3.2029,3.0585;4.6399,-.3148,-.6061;1.2321,3.2517,-.3936;-.073,.2238,-1.4581;5.3447,2.0175,-.2952;3.6347,3.8294,-.1793;-4.4555,1.9036,2.2488;-2.7939,1.5237,2.7583;-3.0821,2.8861,1.6862;-4.2145,-1.7813,-2.321;-5.1752,-2.0683,-.8489;-5.5893,-.7157,-1.9383; 0.3833537 0.1699806 0.1565884 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= 650 RedAO= T EigKep= 1.39D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.38D-07 NBFU= 647 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.05801456796 -1040.05801457 1 1.035557767701e+03 -6.465066081278e+03 2.368747249876e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323701932 LenY= 11323248330 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= 47. Will process 48 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111111 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. 14560 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= 800000000 NMat= 141 IRICut= 352 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 144 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 141 vectors produced by pass 0 Test12= 4.78D-14 1.00D-09 XBig12= 2.79D+02 8.17D+00. AX will form 141 AO Fock derivatives at one time. 141 vectors produced by pass 1 Test12= 4.78D-14 1.00D-09 XBig12= 5.02D+01 1.33D+00. 141 vectors produced by pass 2 Test12= 4.78D-14 1.00D-09 XBig12= 5.07D-01 8.88D-02. 141 vectors produced by pass 3 Test12= 4.78D-14 1.00D-09 XBig12= 2.87D-03 5.95D-03. 141 vectors produced by pass 4 Test12= 4.78D-14 1.00D-09 XBig12= 7.13D-06 1.52D-04. 118 vectors produced by pass 5 Test12= 4.78D-14 1.00D-09 XBig12= 1.09D-08 5.83D-06. 41 vectors produced by pass 6 Test12= 4.78D-14 1.00D-09 XBig12= 1.31D-11 2.58D-07. 3 vectors produced by pass 7 Test12= 4.78D-14 1.00D-09 XBig12= 1.51D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 867 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 325.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 387.635 22.722 321.026 -6.955 32.574 268.535 403.969 20.700 353.188 -2.731 43.159 298.956 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50064.200S 2022-09-14T23:57:03.000 -24.73731 -19.09792 -14.40945 -14.34788 -14.34112 -10.31171 -10.29233 -10.21831 -10.21754 -10.21322 -10.19065 -10.18431 -10.17566 -10.17394 -10.17277 -10.17227 -10.17160 -10.16339 -10.16194 -10.15633 -10.15375 -10.14633 -10.14598 -1.28040 -1.07122 -1.04906 -0.94284 -0.86922 -0.85777 -0.81511 -0.81254 -0.77737 -0.75286 -0.74554 -0.73077 -0.70205 -0.67461 -0.67225 -0.64754 -0.63142 -0.62718 -0.60702 -0.58671 -0.57428 -0.56182 -0.55053 -0.53699 -0.52832 -0.50513 -0.49701 -0.47863 -0.47194 -0.46837 -0.46243 -0.45907 -0.44102 -0.43418 -0.43279 -0.42905 -0.42527 -0.42271 -0.41640 -0.41074 -0.39817 -0.39438 -0.38936 -0.38442 -0.38400 -0.37708 -0.37477 -0.36823 -0.36341 -0.35415 -0.33741 -0.33301 -0.31571 -0.31290 -0.30994 -0.30833 -0.29563 -0.27831 -0.26455 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1.12495 1.13579 1.14547 1.14827 1.15732 1.16348 1.17921 1.18346 1.19768 1.20261 1.23157 1.24081 1.25327 1.26480 1.27398 1.28330 1.29965 1.31416 1.32388 1.32837 1.33493 1.35255 1.35698 1.37637 1.39876 1.41643 1.42250 1.43925 1.44282 1.44428 1.46697 1.46965 1.47745 1.47791 1.48583 1.48892 1.49141 1.49705 1.50663 1.51404 1.52040 1.52380 1.53151 1.54454 1.55078 1.55742 1.56247 1.56509 1.56616 1.57376 1.57925 1.58090 1.58798 1.59423 1.59635 1.60227 1.61371 1.62048 1.62415 1.62978 1.63427 1.63701 1.64098 1.65479 1.66047 1.66856 1.67126 1.67939 1.68657 1.69111 1.70031 1.70569 1.71141 1.72181 1.73492 1.73907 1.73945 1.75472 1.75789 1.77228 1.77594 1.78193 1.78787 1.79516 1.79844 1.80826 1.80941 1.82029 1.82511 1.83907 1.85779 1.86250 1.87628 1.88915 1.89734 1.90569 1.91465 1.91815 1.92428 1.93473 1.95173 1.95708 1.97401 1.97830 1.98132 1.99049 2.00056 2.00410 2.00873 2.01451 2.02170 2.04060 2.05643 2.06011 2.06197 2.07405 2.08430 2.09150 2.09386 2.10889 2.12412 2.13338 2.14164 2.15187 2.16194 2.17214 2.17949 2.18558 2.19542 2.19909 2.20798 2.21506 2.24217 2.24897 2.25697 2.27633 2.30916 2.32347 2.33228 2.35324 2.36147 2.37588 2.40285 2.41126 2.41495 2.42897 2.44116 2.44570 2.44653 2.46093 2.46976 2.47802 2.48131 2.49519 2.50048 2.50727 2.51818 2.52623 2.52744 2.53528 2.54390 2.54971 2.55409 2.56765 2.57202 2.57643 2.58725 2.59115 2.59799 2.60608 2.61485 2.62080 2.62362 2.64016 2.64070 2.65147 2.66733 2.67507 2.69288 2.69766 2.71356 2.71840 2.72578 2.72705 2.73193 2.74019 2.75405 2.75948 2.76438 2.77268 2.77400 2.78528 2.79433 2.80054 2.81589 2.83555 2.83880 2.85301 2.86296 2.86828 2.88374 2.88841 2.89287 2.90156 2.91223 2.92492 2.92930 2.93784 2.95410 2.95939 2.97462 2.98742 2.99058 3.00009 3.01400 3.02314 3.03456 3.04156 3.05164 3.06611 3.08057 3.09943 3.13912 3.17049 3.18731 3.20439 3.21609 3.22954 3.24621 3.25183 3.29289 3.34667 3.35531 3.37239 3.39308 3.39503 3.42171 3.44200 3.46313 3.49063 3.53118 3.55203 3.58140 3.59538 3.63849 3.70859 3.72997 3.74365 3.76070 3.76293 3.78961 3.79722 3.80250 3.81127 3.81664 3.82735 3.84471 3.85409 3.86133 3.86712 3.88506 3.93113 3.93751 3.96148 3.97846 3.99719 4.01972 4.04697 4.05960 4.07759 4.10260 4.14576 4.14796 4.19952 4.26165 4.27107 4.32484 4.37214 4.40142 4.41114 4.58811 4.84679 4.86201 4.90035 5.03397 5.11139 5.15378 5.33928 5.43065 5.84175 6.32882 6.48788 6.78582 23.61861 23.69501 23.84368 23.88203 23.90587 23.91620 23.93427 23.95342 23.96730 23.98145 23.98422 23.99219 23.99850 24.01597 24.07488 24.07984 24.10400 24.19603 35.52475 35.57888 35.66441 50.06822 66.79296 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 F O N N N 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 -0.172753 -0.400730 -0.021911 0.090759 -0.219816 0.310954 -0.607613 0.251720 0.747524 -0.592412 -0.665857 -0.563094 0.199434 -0.397424 -0.114839 -0.500915 -0.187615 -0.483415 1.336015 -0.630874 -0.332522 -0.702717 -0.257956 0.106188 0.146408 0.145563 0.150454 0.151466 0.152596 0.161065 0.117705 0.146558 0.156531 0.145658 0.148211 0.149820 0.153595 0.157801 0.303971 0.155275 0.157137 0.166322 0.182076 0.180199 0.182912 0.201301 0.197244 -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 23 F O N N N C C C C C C C C C C C C C C C C C C -0.172753 -0.400730 0.282061 0.090759 -0.219816 0.417142 -0.315642 0.402174 0.747524 -0.127286 -0.245062 -0.119405 0.199434 -0.243829 0.042962 -0.345640 -0.030478 -0.483415 1.336015 -0.630874 -0.332522 -0.174120 0.323501 0.00000 -3.25277685e-01 -1.71946732e+00 -1.88417616e+00 3.87634772e+02 2.27218728e+01 3.21025715e+02 -6.95487914e+00 3.25739415e+01 2.68535118e+02 -8.4857 -3.1040 -0.0006 0.0008 0.0010 7.8098 16.1844 35.8380 38.2193 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.2040 35.1045 37.9527 52.2544 60.0823 71.7259 75.0352 96.7148 122.3318 133.5262 152.1435 162.4140 170.8910 173.1700 187.0527 234.7481 249.0856 254.3541 256.9515 263.0229 289.1932 292.0959 311.9445 327.6840 332.0006 377.9150 384.5331 399.9612 409.4020 451.5462 458.5597 496.2633 505.2118 537.0913 556.9106 579.4267 593.2422 597.4936 628.2256 653.9968 673.8211 687.1596 740.2333 760.0374 771.9157 780.3404 827.1294 838.2160 870.8806 892.3770 899.2291 913.4679 942.6683 946.4782 971.3856 972.8682 980.7154 1001.0186 1015.8019 1022.5013 1055.3815 1058.1688 1060.0602 1068.5502 1098.7773 1106.0896 1126.0982 1142.5568 1149.2590 1168.4140 1181.9957 1186.0623 1194.3451 1209.9988 1246.5199 1263.1765 1276.1840 1306.7948 1310.4193 1314.2277 1337.3832 1349.9198 1366.8880 1390.9250 1401.6060 1403.7874 1404.9278 1412.7181 1419.1517 1424.6277 1452.6730 1457.8892 1469.2857 1471.7091 1474.9382 1476.3546 1482.9429 1485.8402 1487.3633 1487.8748 1495.1821 1496.6930 1497.9716 1510.2731 1516.4413 1543.0981 1566.6406 1594.6884 1615.5110 1643.1795 1663.5717 2996.3967 3004.0284 3010.0278 3017.9417 3020.9274 3035.4465 3038.1052 3058.1286 3063.2061 3068.4287 3072.1232 3074.1757 3084.1963 3090.7740 3097.1285 3103.1892 3116.0848 3130.4254 3161.2552 3164.1707 3176.5735 3186.0281 3198.9975 3619.7176 4.2784 3.8007 4.3366 4.5325 5.1844 2.5474 1.5888 2.6551 3.3545 3.6016 1.1753 3.6502 2.8075 2.5226 3.6065 1.6129 2.3703 2.3430 1.3352 2.2354 2.2899 2.8410 2.5634 4.5352 2.1449 5.3435 3.0409 4.9430 2.9710 2.8992 2.5952 2.3859 1.6419 2.6573 3.7172 3.2531 3.9896 4.6555 5.1764 8.5194 6.2012 6.6946 3.5251 1.9860 1.9772 8.4602 2.4346 5.2607 2.0833 2.0666 1.9823 1.8423 1.1874 4.8659 1.5147 1.5040 1.9798 1.3120 1.6741 1.6501 2.5331 1.6306 2.1650 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Gaussian 16 14-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24FN3O)] 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 0 293.21050319999983 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/C #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 penfluten CONF23 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 19 16 14 14 14 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 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 673 A 650 A 650 1020 673 85 85 2020.7557324886 47 47 47 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 -0.0530345243 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.402065 0.000000 2.975198 2.283467 0.000000 2.315890 4.561477 4.274561 0.000000 3.474305 4.257409 4.668589 1.367174 0.000000 4.251040 4.628092 2.947223 6.088933 6.765052 0.000000 5.050406 4.876469 3.821567 6.516659 7.031753 1.547388 0.000000 4.902589 3.961005 3.607171 5.851001 6.109432 2.610281 1.539694 0.000000 4.728410 3.973754 2.454709 6.436516 6.932202 1.524557 2.524245 3.151457 0.000000 5.023577 6.091017 4.193799 7.107903 7.957382 1.537473 2.537635 3.935833 2.544068 0.000000 3.987709 4.000071 3.637908 4.639029 4.960608 3.231786 2.545040 1.534693 4.020331 4.486536 0.000000 6.332307 4.942635 5.037878 7.022549 7.115399 3.924607 2.524179 1.533458 4.387106 5.059270 2.517619 0.000000 4.247466 2.846217 1.425646 5.692413 6.042161 2.572919 3.498938 3.583818 1.406808 3.736342 4.170380 4.886347 0.000000 6.109319 4.924354 3.714244 7.819547 8.260410 2.534592 3.207761 3.989930 1.402213 3.025798 5.140399 4.899883 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9221,-.8358,-1.9448;-.4846,1.8862,1.202;.1958,.8566,-.7192;-3.8793,-.4325,-.7744;-4.3287,.3005,.2885;2.1388,-1.358,-.8011;2.2833,-2.0772,.5614;1.3079,-1.6162,1.6599;2.5336,.1092,-.6751;2.9424,-2.0888,-1.8891;-.1247,-2.0934,1.3853;1.7778,-2.1081,3.0342;1.5868,1.1474,-.6047;3.8859,.463,-.5649;1.9871,2.4767,-.4338;4.2895,1.7823,-.3834;3.3342,2.7965,-.3158;-.7464,1.1966,.2127;-2.107,.6882,-.0215;-3.276,.9704,.7485;-2.5776,-.2126,-.9642;-3.4123,1.873,1.9277;-4.774,-1.3054,-1.5174;1.0894,-1.4177,-1.0951;3.3146,-1.9408,.9078;2.1489,-3.1551,.4024;1.3052,-.5199,1.6812;2.5435,-3.0971,-2.035;2.8878,-1.5604,-2.8456;3.9974,-2.1893,-1.619;-.4816,-1.7866,.3997;-.18,-3.1876,1.4335;-.8219,-1.6901,2.1261;1.0877,-1.7939,3.8241;2.7696,-1.7148,3.2795;1.8358,-3.2029,3.0585;4.6399,-.3148,-.6061;1.2321,3.2517,-.3936;-.073,.2238,-1.4581;5.3447,2.0175,-.2952;3.6347,3.8294,-.1793;-4.4555,1.9036,2.2488;-2.7939,1.5237,2.7583;-3.0821,2.8861,1.6862;-4.2145,-1.7813,-2.321;-5.1752,-2.0683,-.8489;-5.5893,-.7157,-1.9383; 0.3833537 0.1699806 0.1565884 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= 650 RedAO= T EigKep= 1.39D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.38D-07 NBFU= 647 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.05801456772 -1040.05801457 1 1.035557767024e+03 -6.465066083204e+03 2.368747252480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323701932 LenY= 11323248330 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. PT408.100S 2022-09-14T23:57:56.000 -24.73731 -19.09792 -14.40945 -14.34788 -14.34112 -10.31171 -10.29233 -10.21831 -10.21754 -10.21322 -10.19065 -10.18431 -10.17566 -10.17394 -10.17277 -10.17227 -10.17160 -10.16339 -10.16194 -10.15633 -10.15375 -10.14633 -10.14598 -1.28040 -1.07122 -1.04906 -0.94284 -0.86922 -0.85777 -0.81511 -0.81254 -0.77737 -0.75286 -0.74554 -0.73077 -0.70205 -0.67461 -0.67225 -0.64754 -0.63142 -0.62718 -0.60702 -0.58671 -0.57428 -0.56182 -0.55053 -0.53699 -0.52832 -0.50513 -0.49701 -0.47863 -0.47194 -0.46837 -0.46243 -0.45907 -0.44102 -0.43418 -0.43279 -0.42905 -0.42527 -0.42271 -0.41640 -0.41074 -0.39817 -0.39438 -0.38936 -0.38442 -0.38400 -0.37708 -0.37477 -0.36823 -0.36341 -0.35415 -0.33741 -0.33301 -0.31571 -0.31290 -0.30994 -0.30833 -0.29563 -0.27831 -0.26455 -0.26291 -0.25050 -0.23617 -0.03328 -0.01555 -0.00679 -0.00169 0.00523 0.01208 0.01608 0.01978 0.02620 0.02947 0.03594 0.03995 0.04206 0.04581 0.04889 0.05232 0.05396 0.05761 0.06381 0.06748 0.07254 0.07347 0.07612 0.07840 0.08005 0.08401 0.08643 0.09252 0.09538 0.09843 0.09981 0.10372 0.11006 0.11165 0.11487 0.11762 0.11872 0.12378 0.12629 0.12915 0.13258 0.13441 0.13797 0.14032 0.14591 0.15077 0.15303 0.15345 0.15595 0.16215 0.16395 0.16667 0.17207 0.17419 0.17761 0.17928 0.18050 0.18316 0.18582 0.18882 0.19209 0.19617 0.19837 0.19911 0.20102 0.20283 0.20738 0.21142 0.21376 0.21594 0.21795 0.21976 0.22055 0.22454 0.22552 0.22784 0.23101 0.23456 0.23929 0.24096 0.24189 0.24496 0.24738 0.24920 0.25181 0.25449 0.25540 0.25743 0.26072 0.26531 0.26899 0.27037 0.27136 0.27254 0.27618 0.27884 0.28249 0.28706 0.29187 0.29415 0.29523 0.29899 0.30723 0.30857 0.31403 0.31627 0.32600 0.32920 0.33178 0.33611 0.33655 0.34098 0.34192 0.34394 0.35053 0.35274 0.35566 0.36104 0.36398 0.36945 0.37026 0.37556 0.37941 0.38326 0.38658 0.38904 0.40093 0.40396 0.40770 0.41173 0.42157 0.42424 0.43200 0.43579 0.44128 0.44583 0.45131 0.45848 0.46291 0.47167 0.48025 0.48519 0.49192 0.49598 0.50235 0.51549 0.51919 0.52454 0.53353 0.53858 0.54569 0.54836 0.55031 0.55694 0.56290 0.56778 0.57621 0.57970 0.58578 0.58900 0.59323 0.60120 0.60789 0.61264 0.61672 0.62204 0.62814 0.63734 0.64184 0.64850 0.65071 0.65395 0.65700 0.65968 0.66005 0.66991 0.68193 0.68597 0.69032 0.69289 0.69837 0.70078 0.70548 0.71208 0.71517 0.72109 0.72251 0.72706 0.72898 0.73475 0.73905 0.74733 0.75081 0.75518 0.76029 0.76332 0.76770 0.77284 0.77913 0.78210 0.78266 0.78842 0.80052 0.80287 0.80808 0.81628 0.81829 0.82612 0.83173 0.83661 0.83916 0.84824 0.85186 0.85832 0.86480 0.86657 0.87908 0.88874 0.89627 0.90357 0.91401 0.92148 0.93154 0.94253 0.94651 0.95114 0.96077 0.96831 0.97802 0.98184 0.99094 1.00162 1.01374 1.02888 1.03115 1.04366 1.06023 1.06156 1.06986 1.07307 1.07545 1.08310 1.09101 1.09768 1.10675 1.11233 1.12495 1.13579 1.14547 1.14827 1.15732 1.16348 1.17921 1.18346 1.19768 1.20261 1.23157 1.24081 1.25327 1.26480 1.27398 1.28330 1.29965 1.31416 1.32388 1.32837 1.33493 1.35255 1.35698 1.37637 1.39876 1.41643 1.42250 1.43925 1.44282 1.44428 1.46697 1.46965 1.47745 1.47791 1.48583 1.48892 1.49141 1.49705 1.50663 1.51404 1.52040 1.52380 1.53151 1.54454 1.55078 1.55742 1.56247 1.56509 1.56616 1.57376 1.57925 1.58090 1.58798 1.59423 1.59635 1.60227 1.61371 1.62048 1.62415 1.62978 1.63427 1.63701 1.64098 1.65479 1.66047 1.66856 1.67126 1.67939 1.68657 1.69111 1.70031 1.70569 1.71141 1.72181 1.73492 1.73907 1.73945 1.75472 1.75789 1.77228 1.77594 1.78193 1.78787 1.79516 1.79844 1.80826 1.80941 1.82029 1.82511 1.83907 1.85779 1.86250 1.87628 1.88915 1.89734 1.90569 1.91465 1.91815 1.92428 1.93473 1.95173 1.95708 1.97401 1.97830 1.98132 1.99049 2.00056 2.00410 2.00873 2.01451 2.02170 2.04060 2.05643 2.06011 2.06197 2.07405 2.08430 2.09150 2.09386 2.10889 2.12412 2.13338 2.14164 2.15187 2.16194 2.17214 2.17949 2.18558 2.19542 2.19909 2.20798 2.21506 2.24217 2.24897 2.25697 2.27633 2.30916 2.32347 2.33228 2.35324 2.36147 2.37588 2.40285 2.41126 2.41495 2.42897 2.44116 2.44570 2.44653 2.46093 2.46976 2.47802 2.48131 2.49519 2.50048 2.50727 2.51818 2.52623 2.52744 2.53528 2.54390 2.54971 2.55409 2.56765 2.57202 2.57643 2.58725 2.59115 2.59799 2.60608 2.61485 2.62080 2.62362 2.64016 2.64070 2.65147 2.66733 2.67507 2.69288 2.69766 2.71356 2.71840 2.72578 2.72705 2.73193 2.74019 2.75405 2.75948 2.76438 2.77268 2.77400 2.78528 2.79433 2.80054 2.81589 2.83555 2.83880 2.85301 2.86296 2.86828 2.88374 2.88841 2.89287 2.90156 2.91223 2.92492 2.92930 2.93784 2.95410 2.95939 2.97462 2.98742 2.99058 3.00010 3.01400 3.02314 3.03456 3.04156 3.05164 3.06611 3.08057 3.09943 3.13912 3.17049 3.18731 3.20439 3.21609 3.22954 3.24621 3.25183 3.29289 3.34667 3.35531 3.37239 3.39308 3.39503 3.42171 3.44200 3.46313 3.49063 3.53118 3.55203 3.58140 3.59538 3.63849 3.70859 3.72997 3.74365 3.76070 3.76293 3.78961 3.79722 3.80250 3.81127 3.81664 3.82735 3.84471 3.85409 3.86133 3.86712 3.88506 3.93113 3.93751 3.96148 3.97846 3.99719 4.01972 4.04697 4.05960 4.07759 4.10260 4.14576 4.14796 4.19952 4.26165 4.27107 4.32484 4.37214 4.40142 4.41114 4.58811 4.84679 4.86201 4.90035 5.03397 5.11139 5.15378 5.33928 5.43065 5.84175 6.32882 6.48788 6.78582 23.61861 23.69501 23.84368 23.88203 23.90587 23.91620 23.93427 23.95342 23.96730 23.98145 23.98422 23.99219 23.99850 24.01597 24.07488 24.07984 24.10400 24.19603 35.52475 35.57888 35.66441 50.06822 66.79296 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 F O N N N 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 -0.172753 -0.400730 -0.021910 0.090758 -0.219816 0.310954 -0.607613 0.251720 0.747524 -0.592412 -0.665857 -0.563094 0.199435 -0.397424 -0.114839 -0.500916 -0.187615 -0.483415 1.336015 -0.630874 -0.332522 -0.702717 -0.257956 0.106188 0.146408 0.145563 0.150454 0.151466 0.152596 0.161065 0.117705 0.146558 0.156531 0.145658 0.148211 0.149820 0.153595 0.157801 0.303971 0.155275 0.157137 0.166322 0.182076 0.180199 0.182912 0.201301 0.197244 0.00000 -0.8268 -4.3705 -4.7891 6.5360 -127.2336 -137.1589 -140.9506 7.3416 10.3269 0.7281 7.8807 -2.0445 -5.8362 7.3416 10.3269 0.7281 -4.2470 -0.4036 -22.6874 -13.8895 -33.9398 -55.2313 -45.5593 -13.4777 -16.8101 -12.4625 -6435.3780 -2287.0935 -1639.6167 273.6694 322.7205 92.7100 28.1612 63.2979 52.3287 -1394.6765 -1349.7319 -706.5445 107.1124 25.9670 -0.3911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-09-14T00:00:00.000 0 Wavefunction penflutenCONF23 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.0580146 RMSD=3.043e-09 Dipole=-0.3076955,1.829056,1.7811154 Quadrupole=5.8250372,-0.9927636,-4.8322736,-6.1511114,-7.0396594,0.4920328 PG=C01 [X(C18H24F1N3O1)] 0 -1.8470729171 1.080081912 1.8411458611 0 -0.4339305352 -1.8608854002 -1.1138354878 0 0.2332230285 -0.758208964 0.7711663166 0 -3.7850449876 0.6931706675 0.6337063336 0 -4.2336888948 -0.0770781344 -0.4029225928 0 2.2629870957 1.3784942771 0.7972613158 0 2.4760150223 2.0177383744 -0.5957193919 0 1.5142444246 1.5380342721 -1.6982337914 0 2.6001826485 -0.1078417512 0.7601214325 0 3.0646741328 2.1337582047 1.8699675929 0 0.0954006418 2.0858275646 -1.493085259 0 2.0432407838 1.9368395989 -3.0812054535 0 1.6136900763 -1.1097848229 0.7148384478 0 3.9393545073 -0.5205505569 0.7102111671 0 1.9634057514 -2.4612331164 0.6258096087 0 4.2930838689 -1.8626655341 0.6101624454 0 3.2989135888 -2.8402147483 0.5661872002 0 -0.6951641833 -1.1096789327 -0.170310939 0 -2.0397402876 -0.5357099519 -0.0048749382 0 -3.1968783096 -0.81187773 -0.7947395257 0 -2.4994429392 0.43198941 0.8746319247 0 -3.3365427784 -1.7699172844 -1.9289887381 0 -4.663704195 1.6393541339 1.3022995985 0 1.2089342009 1.4955060903 1.0553379276 0 3.5103206682 1.8221176629 -0.9026249743 0 2.3818658505 3.1071052074 -0.4973685796 0 1.4668600149 0.4431594107 -1.662431245 0 2.7037300252 3.1634712186 1.9507201535 0 2.9608484731 1.6597230432 2.8505070959 0 4.1302292925 2.1776730555 1.6276120347 0 -0.3019629733 1.8464553439 -0.5042689456 0 0.0868209891 3.1772116513 -1.5999325416 0 -0.5963808013 1.6715948797 -2.2329249976 0 1.3636515081 1.6087437552 -3.8745353352 0 3.0245714739 1.491850854 -3.2750126686 0 2.1471864946 3.025660638 -3.1606688005 0 4.7233116602 0.2277669005 0.7339946303 0 1.1784851561 -3.2065881733 0.6028197521 0 -0.0302890451 -0.0766948757 1.4674524946 0 5.3397068559 -2.1440637391 0.5669131484 0 3.5602139731 -3.8900419809 0.4930115687 0 -4.3705025476 -1.7760518686 -2.2799756825 0 -2.6807825607 -1.4902503285 -2.7572210547 0 -3.0556139624 -2.7810451272 -1.624932954 0 -4.1083032995 2.1347803693 2.0968196275 0 -5.0137110889 2.3808861647 0.5828700479 0 -5.5144599138 1.1058020225 1.7280624629 Gaussian 16 14-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24FN3O)] 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 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8471,1.0801,1.8411;-.4339,-1.8609,-1.1138;.2332,-.7582,.7712;-3.785,.6932,.6337;-4.2337,-.0771,-.4029;2.263,1.3785,.7973;2.476,2.0177,-.5957;1.5142,1.538,-1.6982;2.6002,-.1078,.7601;3.0647,2.1338,1.87;.0954,2.0858,-1.4931;2.0432,1.9368,-3.0812;1.6137,-1.1098,.7148;3.9394,-.5206,.7102;1.9634,-2.4612,.6258;4.2931,-1.8627,.6102;3.2989,-2.8402,.5662;-.6952,-1.1097,-.1703;-2.0397,-.5357,-.0049;-3.1969,-.8119,-.7947;-2.4994,.432,.8746;-3.3365,-1.7699,-1.929;-4.6637,1.6394,1.3023;1.2089,1.4955,1.0553;3.5103,1.8221,-.9026;2.3819,3.1071,-.4974;1.4669,.4432,-1.6624;2.7037,3.1635,1.9507;2.9608,1.6597,2.8505;4.1302,2.1777,1.6276;-.302,1.8465,-.5043;.0868,3.1772,-1.5999;-.5964,1.6716,-2.2329;1.3637,1.6087,-3.8745;3.0246,1.4919,-3.275;2.1472,3.0257,-3.1607;4.7233,.2278,.734;1.1785,-3.2066,.6028;-.0303,-.0767,1.4675;5.3397,-2.1441,.5669;3.5602,-3.89,.493;-4.3705,-1.7761,-2.28;-2.6808,-1.4903,-2.7572;-3.0556,-2.781,-1.6249;-4.1083,2.1348,2.0968;-5.0137,2.3809,.5829;-5.5145,1.1058,1.7281; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/C #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 penfluten CONF23 octanol Redundant internal coordinates found in file. 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9221,-.8358,-1.9448;-.4846,1.8862,1.202;.1958,.8566,-.7192;-3.8793,-.4325,-.7744;-4.3287,.3005,.2885;2.1388,-1.358,-.8011;2.2833,-2.0772,.5614;1.3079,-1.6162,1.6599;2.5336,.1092,-.6751;2.9424,-2.0888,-1.8891;-.1247,-2.0934,1.3853;1.7778,-2.1081,3.0342;1.5868,1.1474,-.6047;3.8859,.463,-.5649;1.9871,2.4767,-.4338;4.2895,1.7823,-.3834;3.3342,2.7965,-.3158;-.7464,1.1966,.2127;-2.107,.6882,-.0215;-3.276,.9704,.7485;-2.5776,-.2126,-.9642;-3.4123,1.873,1.9277;-4.774,-1.3054,-1.5174;1.0894,-1.4177,-1.0951;3.3146,-1.9408,.9078;2.1489,-3.1551,.4024;1.3052,-.5199,1.6812;2.5435,-3.0971,-2.035;2.8878,-1.5604,-2.8456;3.9974,-2.1893,-1.619;-.4816,-1.7866,.3997;-.18,-3.1876,1.4335;-.8219,-1.6901,2.1261;1.0877,-1.7939,3.8241;2.7696,-1.7148,3.2795;1.8358,-3.2029,3.0585;4.6399,-.3148,-.6061;1.2321,3.2517,-.3936;-.073,.2238,-1.4581;5.3447,2.0175,-.2952;3.6347,3.8294,-.1793;-4.4555,1.9036,2.2488;-2.7939,1.5237,2.7583;-3.0821,2.8861,1.6862;-4.2145,-1.7813,-2.321;-5.1752,-2.0683,-.8489;-5.5893,-.7157,-1.9383; 0.3833537 0.1699806 0.1565884 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= 650 RedAO= T EigKep= 1.39D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 8.38D-07 NBFU= 647 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= 671 671 671 671 671 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.05801456772 -1040.05801457 1 1.035557767024e+03 -6.465066083204e+03 2.368747252480e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323701932 LenY= 11323248330 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 4.8370 256.33 0.4087 0.000 85 86 0.67929 85 87 0.12359 -1039.88025960 2 Singlet-A 4.9635 249.79 0.0429 0.000 81 86 0.12242 84 86 0.48363 84 88 0.12181 85 86 0.15237 85 87 -0.44558 3 Singlet-A 5.1894 238.92 0.0145 0.000 81 86 0.55429 81 88 -0.10325 82 86 -0.10945 84 86 0.17172 84 88 -0.15191 85 87 0.29010 4 Singlet-A 5.5477 223.49 0.0603 0.000 81 86 -0.27044 82 86 0.16211 84 86 0.37822 84 88 -0.12346 85 87 0.25755 85 88 0.36731 5 Singlet-A 5.5595 223.01 0.0463 0.000 82 86 0.15305 82 90 0.10800 83 86 0.61534 84 86 -0.14047 85 87 -0.11391 85 88 0.11852 6 Singlet-A 5.6159 220.77 0.0455 0.000 81 86 0.18731 83 86 -0.20975 84 86 -0.21931 84 87 0.16736 84 88 0.11671 85 87 -0.16331 85 88 0.51051 85 89 0.12349 7 Singlet-A 5.6983 217.58 0.2068 0.000 81 86 0.15219 82 86 0.60091 83 86 -0.17332 84 87 -0.16925 85 89 -0.15973 8 Singlet-A 5.7675 214.97 0.0192 0.000 82 86 0.11027 84 87 -0.21723 85 89 0.62973 9 Singlet-A 5.9943 206.84 0.1095 0.000 82 86 -0.14378 84 87 -0.28228 85 88 0.16656 85 89 -0.13926 85 90 0.57815 10 Singlet-A 6.0445 205.12 0.1576 0.000 80 86 0.11588 80 87 0.18467 82 87 0.18217 84 88 0.56215 85 87 0.23633 PT19583.400S 2022-09-15T00:38:50.000 -24.73731 -19.09792 -14.40945 -14.34788 -14.34112 -10.31171 -10.29233 -10.21831 -10.21754 -10.21322 -10.19065 -10.18431 -10.17566 -10.17394 -10.17277 -10.17227 -10.17160 -10.16339 -10.16194 -10.15633 -10.15375 -10.14633 -10.14598 -1.28040 -1.07122 -1.04906 -0.94284 -0.86922 -0.85777 -0.81511 -0.81254 -0.77737 -0.75286 -0.74554 -0.73077 -0.70205 -0.67461 -0.67225 -0.64754 -0.63142 -0.62718 -0.60702 -0.58671 -0.57428 -0.56182 -0.55053 -0.53699 -0.52832 -0.50513 -0.49701 -0.47863 -0.47194 -0.46837 -0.46243 -0.45907 -0.44102 -0.43418 -0.43279 -0.42905 -0.42527 -0.42271 -0.41640 -0.41074 -0.39817 -0.39438 -0.38936 -0.38442 -0.38400 -0.37708 -0.37477 -0.36823 -0.36341 -0.35415 -0.33741 -0.33301 -0.31571 -0.31290 -0.30994 -0.30833 -0.29563 -0.27831 -0.26455 -0.26291 -0.25050 -0.23617 -0.03328 -0.01555 -0.00679 -0.00169 0.00523 0.01208 0.01608 0.01978 0.02620 0.02947 0.03594 0.03995 0.04206 0.04581 0.04889 0.05232 0.05396 0.05761 0.06381 0.06748 0.07254 0.07347 0.07612 0.07840 0.08005 0.08401 0.08643 0.09252 0.09538 0.09843 0.09981 0.10372 0.11006 0.11165 0.11487 0.11762 0.11872 0.12378 0.12629 0.12915 0.13258 0.13441 0.13797 0.14032 0.14591 0.15077 0.15303 0.15345 0.15595 0.16215 0.16395 0.16667 0.17207 0.17419 0.17761 0.17928 0.18050 0.18316 0.18582 0.18882 0.19209 0.19617 0.19837 0.19911 0.20102 0.20283 0.20738 0.21142 0.21376 0.21594 0.21795 0.21976 0.22055 0.22454 0.22552 0.22784 0.23101 0.23456 0.23929 0.24096 0.24189 0.24496 0.24738 0.24920 0.25181 0.25449 0.25540 0.25743 0.26072 0.26531 0.26899 0.27037 0.27136 0.27254 0.27618 0.27884 0.28249 0.28706 0.29187 0.29415 0.29523 0.29899 0.30723 0.30857 0.31403 0.31627 0.32600 0.32920 0.33178 0.33611 0.33655 0.34098 0.34192 0.34394 0.35053 0.35274 0.35566 0.36104 0.36398 0.36945 0.37026 0.37556 0.37941 0.38326 0.38658 0.38904 0.40093 0.40396 0.40770 0.41173 0.42157 0.42424 0.43200 0.43579 0.44128 0.44583 0.45131 0.45848 0.46291 0.47167 0.48025 0.48519 0.49192 0.49598 0.50235 0.51549 0.51919 0.52454 0.53353 0.53858 0.54569 0.54836 0.55031 0.55694 0.56290 0.56778 0.57621 0.57970 0.58578 0.58900 0.59323 0.60120 0.60789 0.61264 0.61672 0.62204 0.62814 0.63734 0.64184 0.64850 0.65071 0.65395 0.65700 0.65968 0.66005 0.66991 0.68193 0.68597 0.69032 0.69289 0.69837 0.70078 0.70548 0.71208 0.71517 0.72109 0.72251 0.72706 0.72898 0.73475 0.73905 0.74733 0.75081 0.75518 0.76029 0.76332 0.76770 0.77284 0.77913 0.78210 0.78266 0.78842 0.80052 0.80287 0.80808 0.81628 0.81829 0.82612 0.83173 0.83661 0.83916 0.84824 0.85186 0.85832 0.86480 0.86657 0.87908 0.88874 0.89627 0.90357 0.91401 0.92148 0.93154 0.94253 0.94651 0.95114 0.96077 0.96831 0.97802 0.98184 0.99094 1.00162 1.01374 1.02888 1.03115 1.04366 1.06023 1.06156 1.06986 1.07307 1.07545 1.08310 1.09101 1.09768 1.10675 1.11233 1.12495 1.13579 1.14547 1.14827 1.15732 1.16348 1.17921 1.18346 1.19768 1.20261 1.23157 1.24081 1.25327 1.26480 1.27398 1.28330 1.29965 1.31416 1.32388 1.32837 1.33493 1.35255 1.35698 1.37637 1.39876 1.41643 1.42250 1.43925 1.44282 1.44428 1.46697 1.46965 1.47745 1.47791 1.48583 1.48892 1.49141 1.49705 1.50663 1.51404 1.52040 1.52380 1.53151 1.54454 1.55078 1.55742 1.56247 1.56509 1.56616 1.57376 1.57925 1.58090 1.58798 1.59423 1.59635 1.60227 1.61371 1.62048 1.62415 1.62978 1.63427 1.63701 1.64098 1.65479 1.66047 1.66856 1.67126 1.67939 1.68657 1.69111 1.70031 1.70569 1.71141 1.72181 1.73492 1.73907 1.73945 1.75472 1.75789 1.77228 1.77594 1.78193 1.78787 1.79516 1.79844 1.80826 1.80941 1.82029 1.82511 1.83907 1.85779 1.86250 1.87628 1.88915 1.89734 1.90569 1.91465 1.91815 1.92428 1.93473 1.95173 1.95708 1.97401 1.97830 1.98132 1.99049 2.00056 2.00410 2.00873 2.01451 2.02170 2.04060 2.05643 2.06011 2.06197 2.07405 2.08430 2.09150 2.09386 2.10889 2.12412 2.13338 2.14164 2.15187 2.16194 2.17214 2.17949 2.18558 2.19542 2.19909 2.20798 2.21506 2.24217 2.24897 2.25697 2.27633 2.30916 2.32347 2.33228 2.35324 2.36147 2.37588 2.40285 2.41126 2.41495 2.42897 2.44116 2.44570 2.44653 2.46093 2.46976 2.47802 2.48131 2.49519 2.50048 2.50727 2.51818 2.52623 2.52744 2.53528 2.54390 2.54971 2.55409 2.56765 2.57202 2.57643 2.58725 2.59115 2.59799 2.60608 2.61485 2.62080 2.62362 2.64016 2.64070 2.65147 2.66733 2.67507 2.69288 2.69766 2.71356 2.71840 2.72578 2.72705 2.73193 2.74019 2.75405 2.75948 2.76438 2.77268 2.77400 2.78528 2.79433 2.80054 2.81589 2.83555 2.83880 2.85301 2.86296 2.86828 2.88374 2.88841 2.89287 2.90156 2.91223 2.92492 2.92930 2.93784 2.95410 2.95939 2.97462 2.98742 2.99058 3.00010 3.01400 3.02314 3.03456 3.04156 3.05164 3.06611 3.08057 3.09943 3.13912 3.17049 3.18731 3.20439 3.21609 3.22954 3.24621 3.25183 3.29289 3.34667 3.35531 3.37239 3.39308 3.39503 3.42171 3.44200 3.46313 3.49063 3.53118 3.55203 3.58140 3.59538 3.63849 3.70859 3.72997 3.74365 3.76070 3.76293 3.78961 3.79722 3.80250 3.81127 3.81664 3.82735 3.84471 3.85409 3.86133 3.86712 3.88506 3.93113 3.93751 3.96148 3.97846 3.99719 4.01972 4.04697 4.05960 4.07759 4.10260 4.14576 4.14796 4.19952 4.26165 4.27107 4.32484 4.37214 4.40142 4.41114 4.58811 4.84679 4.86201 4.90035 5.03397 5.11139 5.15378 5.33928 5.43065 5.84175 6.32882 6.48788 6.78582 23.61861 23.69501 23.84368 23.88203 23.90587 23.91620 23.93427 23.95342 23.96730 23.98145 23.98422 23.99219 23.99850 24.01597 24.07488 24.07984 24.10400 24.19603 35.52475 35.57888 35.66441 50.06822 66.79296 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 F O N N N 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 -0.172753 -0.400730 -0.021910 0.090758 -0.219816 0.310954 -0.607613 0.251720 0.747524 -0.592412 -0.665857 -0.563094 0.199435 -0.397424 -0.114839 -0.500916 -0.187615 -0.483415 1.336015 -0.630874 -0.332522 -0.702717 -0.257956 0.106188 0.146408 0.145563 0.150454 0.151466 0.152596 0.161065 0.117705 0.146558 0.156531 0.145658 0.148211 0.149820 0.153595 0.157801 0.303971 0.155275 0.157137 0.166322 0.182076 0.180199 0.182912 0.201301 0.197244 -0.00000 -0.8268 -4.3705 -4.7891 6.5360 -127.2336 -137.1589 -140.9506 7.3416 10.3269 0.7281 7.8807 -2.0445 -5.8362 7.3416 10.3269 0.7281 -4.2470 -0.4036 -22.6874 -13.8895 -33.9398 -55.2313 -45.5593 -13.4777 -16.8101 -12.4625 -6435.3780 -2287.0935 -1639.6167 273.6694 322.7205 92.7100 28.1612 63.2979 52.3287 -1394.6765 -1349.7319 -706.5445 107.1124 25.9670 -0.3911 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-09-15T00:00:00.000 0 Electronic spectrum penfluten CONF23 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.0580146 RMSD=3.939e-09 PG=C01 [X(C18H24F1N3O1)] 0 -1.8470729171 1.080081912 1.8411458611 0 -0.4339305352 -1.8608854002 -1.1138354878 0 0.2332230285 -0.758208964 0.7711663166 0 -3.7850449876 0.6931706675 0.6337063336 0 -4.2336888948 -0.0770781344 -0.4029225928 0 2.2629870957 1.3784942771 0.7972613158 0 2.4760150223 2.0177383744 -0.5957193919 0 1.5142444246 1.5380342721 -1.6982337914 0 2.6001826485 -0.1078417512 0.7601214325 0 3.0646741328 2.1337582047 1.8699675929 0 0.0954006418 2.0858275646 -1.493085259 0 2.0432407838 1.9368395989 -3.0812054535 0 1.6136900763 -1.1097848229 0.7148384478 0 3.9393545073 -0.5205505569 0.7102111671 0 1.9634057514 -2.4612331164 0.6258096087 0 4.2930838689 -1.8626655341 0.6101624454 0 3.2989135888 -2.8402147483 0.5661872002 0 -0.6951641833 -1.1096789327 -0.170310939 0 -2.0397402876 -0.5357099519 -0.0048749382 0 -3.1968783096 -0.81187773 -0.7947395257 0 -2.4994429392 0.43198941 0.8746319247 0 -3.3365427784 -1.7699172844 -1.9289887381 0 -4.663704195 1.6393541339 1.3022995985 0 1.2089342009 1.4955060903 1.0553379276 0 3.5103206682 1.8221176629 -0.9026249743 0 2.3818658505 3.1071052074 -0.4973685796 0 1.4668600149 0.4431594107 -1.662431245 0 2.7037300252 3.1634712186 1.9507201535 0 2.9608484731 1.6597230432 2.8505070959 0 4.1302292925 2.1776730555 1.6276120347 0 -0.3019629733 1.8464553439 -0.5042689456 0 0.0868209891 3.1772116513 -1.5999325416 0 -0.5963808013 1.6715948797 -2.2329249976 0 1.3636515081 1.6087437552 -3.8745353352 0 3.0245714739 1.491850854 -3.2750126686 0 2.1471864946 3.025660638 -3.1606688005 0 4.7233116602 0.2277669005 0.7339946303 0 1.1784851561 -3.2065881733 0.6028197521 0 -0.0302890451 -0.0766948757 1.4674524946 0 5.3397068559 -2.1440637391 0.5669131484 0 3.5602139731 -3.8900419809 0.4930115687 0 -4.3705025476 -1.7760518686 -2.2799756825 0 -2.6807825607 -1.4902503285 -2.7572210547 0 -3.0556139624 -2.7810451272 -1.624932954 0 -4.1083032995 2.1347803693 2.0968196275 0 -5.0137110889 2.3808861647 0.5828700479 0 -5.5144599138 1.1058020225 1.7280624629 Gaussian 16 15-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 135 C1[X(C18H24FN3O)] 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 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.8471,1.0801,1.8411;-.4339,-1.8609,-1.1138;.2332,-.7582,.7712;-3.785,.6932,.6337;-4.2337,-.0771,-.4029;2.263,1.3785,.7973;2.476,2.0177,-.5957;1.5142,1.538,-1.6982;2.6002,-.1078,.7601;3.0647,2.1338,1.87;.0954,2.0858,-1.4931;2.0432,1.9368,-3.0812;1.6137,-1.1098,.7148;3.9394,-.5206,.7102;1.9634,-2.4612,.6258;4.2931,-1.8627,.6102;3.2989,-2.8402,.5662;-.6952,-1.1097,-.1703;-2.0397,-.5357,-.0049;-3.1969,-.8119,-.7947;-2.4994,.432,.8746;-3.3365,-1.7699,-1.929;-4.6637,1.6394,1.3023;1.2089,1.4955,1.0553;3.5103,1.8221,-.9026;2.3819,3.1071,-.4974;1.4669,.4432,-1.6624;2.7037,3.1635,1.9507;2.9608,1.6597,2.8505;4.1302,2.1777,1.6276;-.302,1.8465,-.5043;.0868,3.1772,-1.5999;-.5964,1.6716,-2.2329;1.3637,1.6087,-3.8745;3.0246,1.4919,-3.275;2.1472,3.0257,-3.1607;4.7233,.2278,.734;1.1785,-3.2066,.6028;-.0303,-.0767,1.4675;5.3397,-2.1441,.5669;3.5602,-3.89,.493;-4.3705,-1.7761,-2.28;-2.6808,-1.4903,-2.7572;-3.0556,-2.781,-1.6249;-4.1083,2.1348,2.0968;-5.0137,2.3809,.5829;-5.5145,1.1058,1.7281; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/octanol/C #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 penfluten CONF23 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 19 16 14 14 14 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 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 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 0 2 2 2 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 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1251 A 1113 A 1113 1598 1251 85 85 2020.7557324886 47 47 47 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 -0.0530345243 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 4.402065 0.000000 2.975198 2.283467 0.000000 2.315890 4.561477 4.274561 0.000000 3.474305 4.257409 4.668589 1.367174 0.000000 4.251040 4.628092 2.947223 6.088933 6.765052 0.000000 5.050406 4.876469 3.821567 6.516659 7.031753 1.547388 0.000000 4.902589 3.961005 3.607171 5.851001 6.109432 2.610281 1.539694 0.000000 4.728410 3.973754 2.454709 6.436516 6.932202 1.524557 2.524245 3.151457 0.000000 5.023577 6.091017 4.193799 7.107903 7.957382 1.537473 2.537635 3.935833 2.544068 0.000000 3.987709 4.000071 3.637908 4.639029 4.960608 3.231786 2.545040 1.534693 4.020331 4.486536 0.000000 6.332307 4.942635 5.037878 7.022549 7.115399 3.924607 2.524179 1.533458 4.387106 5.059270 2.517619 0.000000 4.247466 2.846217 1.425646 5.692413 6.042161 2.572919 3.498938 3.583818 1.406808 3.736342 4.170380 4.886347 0.000000 6.109319 4.924354 3.714244 7.819547 8.260410 2.534592 3.207761 3.989930 1.402213 3.025798 5.140399 4.899883 2.399153 0.000000 5.342069 3.022251 2.432067 6.557058 6.719112 3.855211 4.670769 4.647264 2.441716 4.886171 5.353029 5.752511 1.398799 2.770875 0.000000 6.919292 5.031584 4.210489 8.472840 8.770434 3.829023 4.451227 4.961391 2.442910 4.366635 6.134720 5.755365 2.785128 1.391548 2.405396 0.000000 6.593590 4.209001 3.711499 7.916555 8.081720 4.350178 5.062302 5.242300 2.826959 5.147341 6.226475 6.140068 2.420013 2.410757 1.389519 1.394959 0.000000 3.188715 1.234015 1.368142 3.666616 3.693444 3.984703 4.474158 3.771793 3.567729 5.368334 3.547673 5.025280 2.472711 4.754067 3.086827 5.104777 4.414730 0.000000 2.460833 2.358921 2.412075 2.228009 2.276444 4.777140 5.221230 4.449572 4.721989 6.057734 3.694057 5.678736 3.767639 6.021723 4.486712 6.499519 5.842780 1.471290 0.000000 3.514168 2.972561 3.771013 2.156749 1.329822 6.094450 6.342559 5.341635 6.043110 7.415152 4.441113 6.343676 5.050658 7.299011 5.600613 7.692687 6.939855 2.595606 1.427979 0.000000 1.334076 3.671188 2.982405 1.333804 2.213347 4.856192 5.425100 4.894145 5.129397 5.903059 3.882587 6.208800 4.395505 6.510951 5.324441 7.174525 6.665088 2.593081 1.386110 2.195546 0.000000 4.955293 3.016274 4.588858 3.582647 2.449378 6.978515 7.064685 5.875877 6.725958 8.405137 5.180252 6.633982 5.650699 7.839960 5.924050 8.041585 7.169430 3.241256 2.628151 1.491264 3.661887 0.000000 2.921738 5.998364 5.478166 1.454071 2.457404 6.949976 7.397381 6.868807 7.490708 7.764954 5.537381 8.017900 6.878121 8.889791 7.822470 9.641953 9.165789 5.047284 3.650314 3.543683 2.514887 4.881159 0.000000 3.182648 4.320843 2.472245 5.075563 5.849931 1.091477 2.145742 2.770772 2.143233 2.124796 2.843044 4.242857 2.658441 3.411567 4.050865 4.581209 4.837950 3.451781 3.975396 5.306410 3.862096 6.342756 5.879589 0.000000 6.064698 5.400578 4.494333 7.540371 7.989138 2.154590 1.096470 2.167491 2.705147 2.825419 3.475610 2.629011 3.848305 2.876353 4.803764 4.059418 4.892795 5.178592 6.096596 7.206670 6.419374 7.799723 8.468163 3.039190 0.000000 5.240362 5.743664 4.600707 6.718422 7.342582 2.162937 1.097842 2.157968 3.459021 2.649134 2.694881 2.856642 4.454402 4.128427 5.695878 5.438566 6.110871 5.230330 5.750065 6.824166 5.732871 7.650822 7.418434 2.526642 1.757508 0.000000 4.864450 3.036871 2.981198 5.737356 5.861166 2.749319 2.153037 1.096484 2.730711 4.229536 2.146611 2.139209 2.843344 3.559691 3.730697 4.297563 4.370779 3.051570 4.000240 4.906981 4.708330 5.295417 6.914067 2.925787 2.579644 3.048149 0.000000 5.006229 6.669376 4.782711 7.066903 8.010529 2.170453 2.801591 4.167947 3.482777 1.094125 4.452471 5.221221 4.579990 4.078927 5.825870 5.439227 6.189945 5.857565 6.325251 7.626148 5.974275 8.710646 7.551322 2.412101 3.254443 2.469800 4.688796 0.000000 4.946807 6.295651 4.196426 7.166276 8.084717 2.186760 3.498530 4.774779 2.761173 1.094051 5.221030 6.008661 3.747811 3.208104 4.788157 4.381919 5.057850 5.491936 6.162712 7.570616 5.935166 8.617607 7.780178 2.513723 3.796616 3.693021 4.906999 1.771154 0.000000 6.080990 6.682593 4.953742 8.114380 8.897309 2.194257 2.775825 4.279459 2.883949 1.093651 5.101669 5.156208 4.239517 2.856303 5.217105 4.169660 5.195855 6.109307 6.935127 8.275972 6.896879 9.164364 8.816398 3.053983 2.629221 2.904507 4.574545 1.763830 1.769519 0.000000 2.911299 3.759436 2.949141 3.841473 4.378210 2.914093 2.784755 2.195287 3.720270 4.129623 1.092225 3.485506 3.727641 5.006641 4.996514 6.009492 6.006419 3.000811 2.990648 3.941021 2.954827 4.931192 4.725608 2.199625 3.833117 2.965168 2.537580 4.098255 4.683517 4.929397 0.000000 4.469778 5.088211 4.596855 5.113800 5.539859 3.703731 2.839202 2.175799 4.762186 4.690055 1.096635 2.749595 5.105667 5.818266 6.345672 6.926581 7.156747 4.586148 4.566427 5.229135 4.510928 6.025096 5.775417 3.337324 3.747381 2.547115 3.063243 4.410843 5.510827 5.269276 1.767072 0.000000 4.302577 3.709066 3.951804 4.398007 4.431340 4.176592 3.498553 2.181392 4.726811 5.518210 1.094309 2.785235 4.616253 5.834419 5.639604 6.669408 6.585194 3.464047 3.452490 3.872803 3.849049 4.409634 5.389060 3.755375 4.319416 3.734006 2.468092 5.533472 6.204458 6.123782 1.762246 1.770403 0.000000 6.577024 4.784464 5.335061 6.904462 6.798846 4.763140 3.486440 2.182651 5.094675 6.014020 2.739959 1.094925 5.339969 5.673451 6.097337 6.383163 6.577118 5.034861 5.581759 6.011903 6.234007 6.106744 7.945412 4.933600 3.672325 3.832376 2.502527 6.176293 6.912296 6.184760 3.766892 3.043716 2.557452 0.000000 7.076549 5.279466 5.406104 7.892202 7.961958 4.144427 2.784975 2.183908 4.361356 5.185024 3.479672 1.094800 4.967696 4.557258 5.654145 5.287390 5.796281 5.499415 6.360193 7.082751 6.989821 7.274248 8.948918 4.695582 2.444024 3.276801 2.475205 5.495956 6.128151 5.072333 4.343800 3.778454 3.772208 1.769674 0.000000 6.690107 5.893218 5.782755 7.418164 7.612340 4.288564 2.775428 2.179992 5.039508 5.190817 2.806055 1.096654 5.692634 5.547179 6.669123 6.536037 7.044461 5.841424 6.338198 6.991663 6.678469 7.388226 8.260034 4.582183 2.899209 2.674860 3.062168 5.143445 6.217883 5.251588 3.800700 2.589203 3.197087 1.769516 1.770721 0.000000 6.717304 5.862942 4.597219 8.521666 9.034012 2.716868 3.165830 4.234460 2.149649 2.770256 5.461670 4.965829 3.385138 1.084036 3.854803 2.137835 3.386677 5.653885 6.845999 8.133099 7.227010 8.720291 9.509554 3.749836 2.586856 3.910142 4.048917 3.765301 3.104255 2.225406 5.422807 5.970217 6.259902 5.867961 4.533847 5.443623 0.000000 5.391010 2.712509 2.629909 6.312345 6.332218 4.715605 5.514859 5.283846 3.412945 5.803677 5.794442 6.385506 2.144420 3.853405 1.082674 3.392183 2.152159 2.916388 4.226093 5.179924 5.180761 5.372109 7.622572 4.723917 5.743840 6.520833 4.305250 6.687366 5.648885 6.225212 5.380578 6.840815 5.915088 6.577873 6.365607 7.344600 4.937388 0.000000 2.185974 3.163749 1.009314 3.922501 4.600747 2.797472 3.863274 3.874855 2.724090 3.824515 3.668390 5.389261 2.082395 4.065525 3.220125 4.755648 4.419605 2.047287 2.533049 3.960466 2.589772 5.033302 4.943747 2.043851 4.664619 4.451471 3.508258 4.266976 3.724901 4.734737 2.767670 4.473307 4.131558 5.772401 5.855210 5.982100 4.819479 3.464817 0.000000 7.979260 6.019966 5.295138 9.555912 9.841896 4.682700 5.183922 5.772599 3.418848 5.017319 7.045447 6.389775 3.869731 2.148794 3.391677 1.084654 2.156262 6.167100 7.574298 8.746548 8.257300 9.035863 10.720227 5.527053 4.608339 6.120155 5.163588 6.085493 5.034140 4.611434 6.992862 7.784857 7.591804 7.044079 5.774090 7.128331 2.456306 4.294882 5.824246 0.000000 7.467151 4.759477 4.577621 8.659010 8.722747 5.434413 6.104317 6.200932 3.911272 6.199011 7.187526 7.002056 3.401175 3.397704 2.146841 2.158953 1.084329 5.126271 6.546673 7.536026 7.452854 7.610931 9.942937 5.903292 5.880396 7.164456 5.273016 7.253311 6.059448 6.199145 6.987015 8.148064 7.459210 7.357785 6.591638 7.948143 4.285699 2.480282 5.327557 2.494092 0.000000 5.613274 4.106541 5.616027 3.863853 2.535460 7.963902 8.006520 6.778778 7.785600 9.369658 5.956308 7.454102 6.724833 8.920270 7.002246 9.133353 8.249426 4.289854 3.485252 2.124371 4.281105 1.091926 4.958191 7.277192 8.772189 8.521584 6.275433 9.609497 9.585151 10.156950 5.729634 6.698135 5.111993 6.846896 8.145944 8.143239 9.787582 6.414687 5.980676 10.125630 8.663410 0.000000 5.333541 2.808279 4.634310 4.181520 3.154567 6.730891 6.600806 5.281119 6.493947 8.219160 4.700379 5.845195 5.535562 7.535889 5.827194 7.753243 6.973106 3.283233 2.982866 2.139598 4.113180 1.092796 5.496009 6.211300 7.262305 7.202293 4.705271 8.533159 8.555521 8.892149 4.676343 5.548346 3.823203 5.216282 6.458491 6.623104 8.364256 5.397188 5.183736 8.706641 7.434585 1.778932 0.000000 5.327530 2.825091 4.544184 4.207576 3.192586 7.173305 7.395034 6.288356 6.694963 8.592296 5.799373 7.097710 5.483616 7.713126 5.509871 7.735789 6.721944 3.237455 2.949257 2.141681 4.108618 1.092589 5.540268 6.607504 8.051232 8.093695 5.554248 9.016242 8.714804 9.316881 5.500204 6.736197 5.122840 6.622754 7.612428 7.946411 8.667709 4.803287 5.101857 8.700077 7.034539 1.779894 1.757477 0.000000 2.508171 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3.205104 5.136838 1.090751 6.768194 9.427634 8.444508 7.789311 8.474799 8.567238 9.704588 5.718566 6.836712 6.340114 8.885408 9.904285 9.289046 10.323327 8.041044 5.616257 11.389593 10.432330 5.067355 5.906520 5.691756 1.781026 1.785512 0.000000 C18H24FN3O 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 0 293.21050319999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;3;4;5;2;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47/rA:47nF0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.9221,-.8358,-1.9448;-.4846,1.8862,1.202;.1958,.8566,-.7192;-3.8793,-.4325,-.7744;-4.3287,.3005,.2885;2.1388,-1.358,-.8011;2.2833,-2.0772,.5614;1.3079,-1.6162,1.6599;2.5336,.1092,-.6751;2.9424,-2.0888,-1.8891;-.1247,-2.0934,1.3853;1.7778,-2.1081,3.0342;1.5868,1.1474,-.6047;3.8859,.463,-.5649;1.9871,2.4767,-.4338;4.2895,1.7823,-.3834;3.3342,2.7965,-.3158;-.7464,1.1966,.2127;-2.107,.6882,-.0215;-3.276,.9704,.7485;-2.5776,-.2126,-.9642;-3.4123,1.873,1.9277;-4.774,-1.3054,-1.5174;1.0894,-1.4177,-1.0951;3.3146,-1.9408,.9078;2.1489,-3.1551,.4024;1.3052,-.5199,1.6812;2.5435,-3.0971,-2.035;2.8878,-1.5604,-2.8456;3.9974,-2.1893,-1.619;-.4816,-1.7866,.3997;-.18,-3.1876,1.4335;-.8219,-1.6901,2.1261;1.0877,-1.7939,3.8241;2.7696,-1.7148,3.2795;1.8358,-3.2029,3.0585;4.6399,-.3148,-.6061;1.2321,3.2517,-.3936;-.073,.2238,-1.4581;5.3447,2.0175,-.2952;3.6347,3.8294,-.1793;-4.4555,1.9036,2.2488;-2.7939,1.5237,2.7583;-3.0821,2.8861,1.6862;-4.2145,-1.7813,-2.321;-5.1752,-2.0683,-.8489;-5.5893,-.7157,-1.9383; 0.3833537 0.1699806 0.1565884 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= 1113 RedAO= T EigKep= 1.24D-06 NBF= 1113 NBsUse= 1108 1.00D-06 EigRej= 8.61D-07 NBFU= 1108 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= 1240 1240 1240 1240 1240 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.06442925448 -1040.12652153065 -0.062092276169 -1040.12654280019 -0.000021269538 -1040.12678344048 -0.000240640290 -1040.12681232995 -0.000028889477 -1040.12681584821 -0.000003518254 -1040.12681622529 -0.000000377080 -1040.12681625151 -0.000000026221 -1040.12681625465 -0.000000003138 -1040.12681625484 -0.000000000194 -1040.12681625480 0.000000000044 -1040.12681625 11 1.035266985178e+03 -6.465146426641e+03 2.369049576076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321469140 LenY= 11319902888 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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7.31005 7.32477 7.33036 7.33889 7.34396 7.35555 7.36312 7.37015 7.37726 7.39566 7.41076 7.42725 7.43895 7.46667 7.47263 7.48332 7.49524 7.51298 7.53850 7.54758 7.57772 7.58519 7.60409 7.60754 7.63651 7.63979 7.65333 7.68167 7.70814 7.71526 7.71785 7.74510 7.76318 7.78145 7.79381 7.79546 7.80274 7.84562 7.87729 7.88311 7.88974 7.90546 7.93364 7.95801 7.96261 7.98272 7.98656 7.99907 8.01460 8.02889 8.03179 8.04333 8.07839 8.09464 8.10007 8.10224 8.16479 8.16788 8.21167 8.24206 8.26363 8.28841 8.29807 8.32094 8.36757 8.39003 8.40464 8.42068 8.45381 8.49204 8.50415 8.53290 8.62502 8.72769 8.76523 8.79637 8.89388 8.95048 9.39259 10.17054 10.46089 10.49046 10.49317 10.59866 10.68621 10.74715 10.78482 10.89027 10.98124 11.06286 11.24573 11.39603 11.45096 12.21208 14.46437 14.54332 14.69063 14.87919 15.13143 19.32216 19.38266 19.39537 19.48544 19.75660 24.11092 24.30721 24.38334 24.38869 24.42920 24.43553 24.48061 24.55054 24.55821 24.71737 24.96777 24.98769 25.14250 25.23519 25.36159 25.41771 25.49248 25.78885 36.17512 36.18119 36.22030 50.47536 67.03494 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 F O N N N 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 -0.514902 -0.859091 -0.682574 -0.572616 -0.724752 0.024054 -0.251257 -0.233477 0.728966 -0.503941 -0.661133 -0.316148 0.263266 -0.357671 -0.088727 -0.475985 -0.229703 0.561770 0.677047 0.326881 0.464230 -0.449891 -0.057958 0.135484 0.147766 0.141345 0.168574 0.152599 0.147877 0.172079 0.186494 0.153873 0.161132 0.144214 0.151801 0.152343 0.151623 0.150722 0.295926 0.150732 0.151524 0.155241 0.184825 0.178759 0.171738 0.164850 0.162089 -0.00000 -0.8643 -4.3741 -4.8008 6.5519 -127.4771 -137.0828 -140.5041 7.1924 10.2999 0.6854 7.5443 -2.0615 -5.4828 7.1924 10.2999 0.6854 -6.9264 -0.8622 -23.5847 -14.5821 -33.7973 -54.5670 -45.3123 -13.1661 -16.8996 -12.1314 -6439.5599 -2289.2180 -1638.0668 266.8067 319.0320 89.9151 27.6699 63.9293 52.3304 -1397.4122 -1349.2208 -705.7303 104.5259 26.6895 1.1070 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2022-09-15T00:00:00.000 0 Single Point penfluten CONF23 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.1268163 RMSD=4.377e-09 Dipole=-0.3224997,1.8313358,1.7851875 Quadrupole=5.5837999,-1.0172455,-4.5665543,-6.0298435,-7.0417787,0.4783067 PG=C01 [X(C18H24F1N3O1)] 0 -1.8470729171 1.080081912 1.8411458611 0 -0.4339305352 -1.8608854002 -1.1138354878 0 0.2332230285 -0.758208964 0.7711663166 0 -3.7850449876 0.6931706675 0.6337063336 0 -4.2336888948 -0.0770781344 -0.4029225928 0 2.2629870957 1.3784942771 0.7972613158 0 2.4760150223 2.0177383744 -0.5957193919 0 1.5142444246 1.5380342721 -1.6982337914 0 2.6001826485 -0.1078417512 0.7601214325 0 3.0646741328 2.1337582047 1.8699675929 0 0.0954006418 2.0858275646 -1.493085259 0 2.0432407838 1.9368395989 -3.0812054535 0 1.6136900763 -1.1097848229 0.7148384478 0 3.9393545073 -0.5205505569 0.7102111671 0 1.9634057514 -2.4612331164 0.6258096087 0 4.2930838689 -1.8626655341 0.6101624454 0 3.2989135888 -2.8402147483 0.5661872002 0 -0.6951641833 -1.1096789327 -0.170310939 0 -2.0397402876 -0.5357099519 -0.0048749382 0 -3.1968783096 -0.81187773 -0.7947395257 0 -2.4994429392 0.43198941 0.8746319247 0 -3.3365427784 -1.7699172844 -1.9289887381 0 -4.663704195 1.6393541339 1.3022995985 0 1.2089342009 1.4955060903 1.0553379276 0 3.5103206682 1.8221176629 -0.9026249743 0 2.3818658505 3.1071052074 -0.4973685796 0 1.4668600149 0.4431594107 -1.662431245 0 2.7037300252 3.1634712186 1.9507201535 0 2.9608484731 1.6597230432 2.8505070959 0 4.1302292925 2.1776730555 1.6276120347 0 -0.3019629733 1.8464553439 -0.5042689456 0 0.0868209891 3.1772116513 -1.5999325416 0 -0.5963808013 1.6715948797 -2.2329249976 0 1.3636515081 1.6087437552 -3.8745353352 0 3.0245714739 1.491850854 -3.2750126686 0 2.1471864946 3.025660638 -3.1606688005 0 4.7233116602 0.2277669005 0.7339946303 0 1.1784851561 -3.2065881733 0.6028197521 0 -0.0302890451 -0.0766948757 1.4674524946 0 5.3397068559 -2.1440637391 0.5669131484 0 3.5602139731 -3.8900419809 0.4930115687 0 -4.3705025476 -1.7760518686 -2.2799756825 0 -2.6807825607 -1.4902503285 -2.7572210547 0 -3.0556139624 -2.7810451272 -1.624932954 0 -4.1083032995 2.1347803693 2.0968196275 0 -5.0137110889 2.3808861647 0.5828700479 0 -5.5144599138 1.1058020225 1.7280624629