Gaussian 16 GINC-BELVIS22 APULGAR Optimization penfluten CONF5 gas EM64L-G16RevC.01 22-Dec-2021 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 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:-1.8861,1.228,1.7464;-.5996,-1.8847,-1.0763;.1648,-.7415,.7271;-3.8621,.683,.7109;-4.3538,-.1724,-.2015;2.2042,1.3692,.7217;2.524,2.0578,-.613;1.6816,1.5981,-1.8045;2.5165,-.1116,.6484;2.9412,2.0514,1.8744;.2382,2.0802,-1.6991;2.3032,2.0847,-3.1092;1.5265,-1.0992,.6172;3.8456,-.5238,.5677;1.8707,-2.4433,.4949;4.1914,-1.8566,.4395;3.1962,-2.8213,.3985;-.805,-1.1207,-.1585;-2.1394,-.5403,.0672;-3.3407,-.9058,-.6026;-2.5606,.479,.8855;-3.5367,-1.9614,-1.6304;-4.7148,1.6356,1.3745;1.1369,1.5042,.9103;3.5846,1.9014,-.8371;2.4019,3.1406,-.4881;1.6762,.5028,-1.8238;2.6289,3.093,1.9624;2.7396,1.5585,2.8258;4.022,2.0502,1.7265;-.3659,1.6922,-2.5199;-.2411,1.7594,-.7743;.1871,3.1715,-1.7356;3.3146,1.6965,-3.2385;2.3611,3.1757,-3.1361;1.7156,1.7661,-3.9713;4.6326,.2202,.5908;1.0928,-3.1924,.4772;-.0765,-.0954,1.457;5.2331,-2.141,.3712;3.4502,-3.8681,.2991;-3.219,-2.9361,-1.2633;-4.5891,-2.0133,-1.9025;-2.9488,-1.7567,-2.5233;-5.6742,1.6125,.8682;-4.8606,1.3776,2.4229;-4.3034,2.6412,1.3084; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2987163/Gau-12150.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2987163/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/gas/CONF5/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF5 gas 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 1.3256 1.2117 1.4121 1.367 1.0042 1.3438 1.3289 1.4405 1.3135 1.5355 1.5151 1.5288 1.0922 1.5299 1.0954 1.0967 1.5254 1.525 1.0955 1.3987 1.394 1.0909 1.0903 1.0909 1.0905 1.0899 1.0931 1.091 1.0929 1.0909 1.3929 1.3829 1.0832 1.3817 1.0801 1.3867 1.082 1.0818 1.4725 1.4231 1.3733 1.4863 1.0889 1.0882 1.0885 1.085 1.0895 1.0885 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 47 124.2957 116.8263 118.6065 110.4818 121.1407 128.3652 106.2911 110.6908 110.7869 107.348 111.915 109.3022 106.5997 115.3102 108.3896 108.7004 109.3211 108.9088 105.7882 111.8509 110.2407 108.475 110.1208 108.2136 107.8175 123.0433 119.233 117.6956 110.4186 111.5378 112.0124 107.9581 107.1909 107.5213 111.082 112.4432 110.9441 106.8757 107.7093 107.5539 111.451 111.1743 111.3046 107.6537 107.5619 107.4986 120.1255 119.3128 120.5568 121.9275 119.2356 118.8303 120.4812 119.5196 119.9992 119.5876 119.9947 120.4177 119.7419 119.7668 120.4896 123.043 121.2127 115.7443 126.2703 131.4337 102.2497 111.3429 120.4029 128.254 119.8019 130.5638 109.6318 111.3545 109.5285 111.2535 108.8889 106.6953 109.0389 107.1164 111.4658 111.0534 109.0038 108.997 109.1383 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 44 126.9661 -53.8385 -46.9481 132.2473 5.451 -174.5819 179.2647 -0.7682 -0.5148 -179.3439 179.7999 0.3083 -1.4783 179.03 -9.775 109.3825 -128.6898 171.6241 -69.2184 52.7092 0.5263 -179.6442 64.1349 -58.7473 -173.2814 -171.1071 66.0107 -48.5235 -55.0849 -177.9671 67.4987 -108.7434 69.2836 127.1418 -54.8312 9.2906 -172.6824 61.1852 -178.7743 -58.1993 -174.7538 -54.7133 65.8617 -55.3001 64.7404 -174.6846 70.9051 -166.2146 -48.372 -166.7095 -43.8292 74.0134 -51.5673 71.313 -170.8443 -176.3194 -56.5935 63.9038 60.7322 -179.5419 -59.0446 -56.8882 62.8377 -176.665 59.9176 -60.1902 179.9972 -176.195 63.6973 -56.1154 -58.3296 -178.4374 61.75 -3.4325 177.3823 178.512 -0.6732 -177.1176 1.9388 1.0146 -179.9291 -179.3864 0.5218 -0.1946 179.7137 -0.4763 179.4881 -179.5363 0.428 0.7552 -179.7049 -179.1526 0.3873 -0.4255 -179.9619 179.6103 0.0738 8.5483 -168.5209 -171.4195 11.5113 -178.0922 2.0951 -0.3403 179.847 -1.8236 177.5957 -179.4059 0.0134 -123.0078 -2.5113 118.108 56.79 177.2865 -62.0943 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2018.5710286369 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= 1.33D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 7.40D-07 NBFU= 647 Berny optimization. local minimum Step number 28 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00032 0.00167 0.00326 0.00341 0.00385 0.00418 0.00435 0.00456 0.00688 0.01015 0.01144 0.01431 0.01554 0.01591 0.01788 0.02034 0.02135 0.02233 0.02235 0.02258 0.02289 0.02293 0.02305 0.02490 0.02745 0.02906 0.03396 0.03609 0.03720 0.04510 0.04744 0.04870 0.05046 0.05085 0.05369 0.05420 0.05476 0.05538 0.05581 0.05599 0.05607 0.06641 0.07421 0.07453 0.07875 0.07948 0.08784 0.12715 0.14436 0.15828 0.15887 0.15937 0.15972 0.15989 0.15991 0.16000 0.16000 0.16001 0.16002 0.16004 0.16008 0.16015 0.16031 0.16042 0.16069 0.16100 0.16680 0.16952 0.17289 0.17333 0.18393 0.18936 0.20751 0.22018 0.22253 0.22757 0.23757 0.24151 0.24635 0.24921 0.24945 0.25079 0.25160 0.25581 0.26206 0.27890 0.29343 0.29691 0.29922 0.30283 0.30491 0.33007 0.34043 0.34214 0.34238 0.34431 0.34463 0.34506 0.34552 0.34673 0.34701 0.34722 0.34732 0.34768 0.34826 0.34922 0.34950 0.35002 0.35023 0.35230 0.35394 0.35490 0.35585 0.35675 0.35770 0.35942 0.36038 0.38193 0.40047 0.40614 0.43095 0.44052 0.45263 0.46485 0.47013 0.47861 0.47982 0.48645 0.51290 0.55479 0.56540 0.59057 0.60598 0.68759 1.00988 -5.01879452e-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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Force|Maximum Displacement|RMS Displacement| 0.000018 0.000002 0.001420 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.708795e-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 1.3403 1.2222 1.422 1.3795 1.007 1.3661 1.3386 1.451 1.3281 1.548 1.5254 1.5382 1.0928 1.5399 1.0963 1.0981 1.5354 1.5342 1.0958 1.4076 1.4006 1.0936 1.093 1.0931 1.0933 1.0918 1.0959 1.0938 1.0961 1.0939 1.3991 1.3905 1.0837 1.3884 1.0809 1.3937 1.0841 1.0839 1.4762 1.4302 1.3812 1.4922 1.0919 1.0909 1.0917 1.0907 1.0909 1.0891 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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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126.5166 130.9361 102.5031 111.476 120.768 127.7558 120.2528 129.847 109.8965 110.7139 109.5022 110.6077 109.7603 106.3306 109.8822 109.5216 109.6584 108.7556 109.4466 109.7198 109.7242 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 43 131.3557 -48.9477 -37.6853 142.0112 5.8135 -173.86 174.7613 -4.9123 -0.1268 179.872 179.3816 0.0178 -0.6171 -179.9808 -59.2257 60.8902 -179.1242 120.7729 -119.1113 0.8743 0.187 -179.6586 65.8608 -56.6886 -171.5699 -168.6027 68.8478 -46.0334 -53.0151 -175.5646 69.5542 -99.9186 76.3121 135.6835 -48.0858 17.7996 -165.9698 63.0018 -176.8422 -56.1855 -172.8111 -52.6551 68.0016 -53.2245 66.9315 -172.4118 72.6608 -164.2027 -46.509 -165.6796 -42.543 75.1506 -49.9162 73.2204 -169.0859 -174.7899 -54.7598 65.4366 61.9515 -178.0184 -57.822 -55.6088 64.4214 -175.3822 60.1862 -59.8233 -179.6018 -175.8263 64.1642 -55.6142 -57.8917 -177.9012 62.3204 -4.5457 175.7627 179.1442 -0.5473 -175.671 3.219 0.7536 179.6436 -179.8311 1.1733 -0.1367 -179.1323 -0.2687 179.5311 -179.1609 0.6389 0.6411 -179.6286 179.6186 -0.6512 -0.4424 179.8295 179.7588 0.0306 1.7596 -175.3872 -178.5603 4.2929 -177.9661 1.866 -0.1735 179.6586 -1.543 177.7412 -179.1945 0.0896 -121.7688 -0.6126 120.6274 58.413 179.5692 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0518828700 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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0.000000 4.394447 0.000000 3.020608 2.267861 0.000000 2.296545 4.520020 4.271472 0.000000 3.441682 4.218005 4.648049 1.343795 0.000000 4.219023 4.656339 2.934971 6.104996 6.799741 0.000000 5.069852 5.051172 3.898373 6.665160 7.242033 1.535507 0.000000 5.047144 4.226517 3.766016 6.156013 6.490769 2.589830 1.529950 0.000000 4.731001 3.978446 2.435815 6.428166 6.922932 1.515118 2.509454 3.104296 0.000000 4.898614 6.061022 4.101778 7.036391 7.903890 1.528825 2.522167 3.914936 2.522291 0.000000 4.136433 4.099999 3.722032 4.957077 5.329525 3.198560 2.530758 1.525377 3.937628 4.480718 0.000000 6.470002 5.321198 5.222758 7.387080 7.606954 3.898414 2.506127 1.524978 4.357602 5.024430 2.500547 0.000000 4.282092 2.829272 1.412121 5.676397 6.008914 2.561865 3.531983 3.628190 1.398730 3.675340 4.139214 4.962505 0.000000 6.108224 4.930961 3.690666 7.802935 8.242949 2.510287 3.131415 3.848779 1.393955 3.026100 4.993268 4.764797 2.389969 0.000000 5.399825 2.980416 2.420767 6.533398 6.662347 3.833775 4.681259 4.653568 2.424360 4.821952 5.285884 5.803402 1.392880 2.754990 0.000000 6.939670 5.025145 4.188060 8.448825 8.733219 3.799297 4.383026 4.823874 2.427826 4.346812 5.974933 5.629604 2.776216 1.382877 2.394387 0.000000 6.636501 4.178486 3.690901 7.886492 8.023664 4.318475 5.028046 5.165120 2.804881 5.097756 6.097075 6.096771 2.408642 2.393555 1.381671 1.386734 0.000000 3.211431 1.211733 1.366951 3.654369 3.673559 4.003691 4.625093 4.035360 3.563933 5.313047 3.702351 5.351882 2.457224 4.744695 3.055458 5.085656 4.383148 0.000000 2.451702 2.342210 2.405304 2.208689 2.260783 4.789762 5.381476 4.761946 4.711585 5.982933 3.954779 6.059525 3.748812 6.005970 4.459306 6.476971 5.812162 1.472526 0.000000 3.490986 2.948971 3.752866 2.126310 1.313458 6.138038 6.570952 5.739076 6.041730 7.371752 4.788215 6.861488 5.021443 7.291033 5.543245 7.663131 6.884937 2.583254 1.423148 0.000000 1.325577 3.644332 2.990437 1.328897 2.195783 4.850040 5.530934 5.146339 5.116821 5.806896 4.132521 6.495651 4.389408 6.492042 5.322498 7.158515 6.653558 2.594385 1.373327 2.177323 0.000000 4.929481 2.989911 4.554908 3.546858 2.431092 7.041527 7.343069 6.319031 6.727220 8.387430 5.530739 7.256879 5.606302 7.835616 5.830014 8.001208 7.084275 3.214882 2.617966 1.486307 3.638434 0.000000 2.882008 5.944190 5.466276 1.440487 2.425463 6.954790 7.518461 7.142850 7.474663 7.683482 5.846072 8.340113 6.856063 8.865340 7.796134 9.611993 9.132347 5.023244 3.616084 3.500819 2.493436 4.832809 0.000000 3.148595 4.294913 2.453891 5.069938 5.847669 1.092201 2.133263 2.770508 2.140673 2.117608 2.819297 4.225393 2.648628 3.401080 4.036549 4.565835 4.817968 3.435586 3.952890 5.305295 3.837115 6.348873 5.871523 0.000000 6.087415 5.647901 4.596352 7.702898 8.229443 2.149137 1.095353 2.156266 2.720229 2.790930 3.460271 2.614945 3.918454 2.814823 4.856730 4.014992 4.897100 5.372371 6.288461 7.476332 6.538737 8.140228 8.593139 3.033604 0.000000 5.199775 5.882850 4.642368 6.834852 7.529805 2.154175 1.096730 2.151995 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0.3839063 0.1706089 0.1550616 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= 671 670 671 671 671 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= 1.37D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 7.98D-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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 -2.94734347e-01 -1.06235380e+00 -1.19765786e+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 0.007262699 0.006278699 0.007809280 0.003117778 -0.010625350 -0.013182442 -0.000325584 0.003058309 0.005364446 -0.003349146 0.009527665 0.007413151 -0.017207679 -0.002617942 -0.007115781 -0.002727855 0.000838416 0.001545880 0.002546830 0.002815754 -0.000627854 0.000171151 -0.001643501 -0.000872097 0.000003103 0.001811084 0.001123863 0.001546617 0.002688071 0.003460652 -0.004784979 -0.000056639 0.000822847 0.001612698 0.000065656 -0.003734870 0.003309570 -0.001211362 0.000523175 0.004688047 0.003110199 -0.000086517 -0.003183120 -0.004414871 0.000367524 0.005062501 -0.001144005 -0.000473675 0.001029175 -0.005253315 -0.000665307 -0.007159837 0.005442859 0.005728933 0.003679865 -0.003023967 -0.001688865 0.005696538 -0.009336402 -0.006812819 0.003932034 -0.001560183 -0.000274658 -0.001337623 -0.002586353 -0.002801235 -0.005043699 0.005469118 0.003395086 -0.000217227 -0.000457494 -0.000401423 0.000742265 -0.000593969 0.000067483 -0.000526089 0.001129748 -0.000106063 0.000100132 -0.000796634 0.000439665 -0.000697933 0.002001860 0.000054397 -0.000485564 -0.001295219 0.001679949 0.001571581 -0.000266216 -0.000558570 -0.000923525 -0.000738136 -0.001696353 -0.000535479 -0.000887701 0.001613545 0.000482771 0.002100103 -0.000100022 0.002001531 -0.000770755 -0.000002940 -0.000055398 0.002236170 0.000412096 -0.001346470 -0.000628570 -0.001602472 0.000288049 0.000602432 -0.000060225 -0.001881942 0.000395667 -0.000716408 -0.001676701 0.002867738 0.001378841 0.001558218 -0.000448834 -0.000099209 0.000368752 -0.001540491 -0.000110663 0.001732879 -0.001489673 0.000971279 -0.002260011 0.000549627 0.000010839 0.002215067 0.000492552 -0.001060718 -0.001468984 -0.000511331 -0.001248294 0.000468300 -0.001075263 0.002133489 0.002006696 0.001492454 -0.000216942 0.017207679 0.003502823 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1040.03555807049 -1040.03556179787 -0.000003727382 -1040.03556179758 0.000000000295 -1040.03556183972 -0.000000042140 -1040.03556184357 -0.000000003858 -1040.03556184433 -0.000000000752 -1040.03556184448 -0.000000000150 -1040.03556184436 0.000000000114 -1040.03556184454 -0.000000000176 -1040.03556184 9 1.035610099965e+03 -6.463347269725e+03 2.367756081570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773949348 LenY= 3773495746 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) PT286824.500S 2021-12-23T04:58:08.000 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 -0.164139 -0.265433 -0.018749 0.070983 -0.140035 0.345768 -0.549775 0.138439 0.681971 -0.515427 -0.636349 -0.523770 0.265625 -0.325918 -0.019271 -0.499363 -0.157802 -0.723941 1.424624 -0.714740 -0.303883 -0.565722 -0.281613 0.072542 0.131413 0.132288 0.164291 0.136077 0.141688 0.144206 0.149333 0.098631 0.137780 0.138004 0.140723 0.137838 0.113961 0.131139 0.251223 0.120723 0.123038 0.162042 0.150221 0.170876 0.190275 0.172137 0.168073 -0.00000 -24.74698 -19.09248 -14.41629 -14.34949 -14.34254 -10.31658 -10.28835 -10.23594 -10.21919 -10.21870 -10.19404 -10.18755 -10.18595 -10.17433 -10.17342 -10.17290 -10.17203 -10.16991 -10.16698 -10.16607 -10.16390 -10.15653 -10.15356 -1.28838 -1.07652 -1.04761 -0.94412 -0.87626 -0.85931 -0.82283 -0.81756 -0.78448 -0.75935 -0.74818 -0.73517 -0.70673 -0.68426 -0.68195 -0.65235 -0.63734 -0.63308 -0.61188 -0.58914 -0.58115 -0.56596 -0.55793 -0.54227 -0.53720 -0.51367 -0.50191 -0.48555 -0.48165 -0.47212 -0.46783 -0.46454 -0.44650 -0.44384 -0.44056 -0.43885 -0.43185 -0.42516 -0.42198 -0.41283 -0.40393 -0.40239 -0.39771 -0.39183 -0.38627 -0.38397 -0.38196 -0.37543 -0.36526 -0.36286 -0.34548 -0.33973 -0.32448 -0.31942 -0.31720 -0.31035 -0.29891 -0.27054 -0.26743 -0.26639 -0.24938 -0.23208 -0.03366 -0.01584 -0.01501 -0.00719 0.00323 0.00626 0.01055 0.01366 0.01498 0.02492 0.02879 0.03270 0.03493 0.04024 0.04392 0.04580 0.04717 0.05038 0.05858 0.05936 0.06370 0.06702 0.07114 0.07352 0.07589 0.07895 0.07989 0.08713 0.08904 0.09240 0.09622 0.09758 0.10330 0.10494 0.10751 0.11227 0.11383 0.11851 0.12350 0.12484 0.12653 0.13048 0.13201 0.13405 0.13943 0.14617 0.14805 0.14976 0.15216 0.15520 0.15820 0.16153 0.16488 0.16973 0.17113 0.17200 0.17396 0.17659 0.18060 0.18233 0.18623 0.19083 0.19207 0.19659 0.19724 0.19833 0.20122 0.20613 0.20979 0.21131 0.21343 0.21446 0.21552 0.21723 0.22098 0.22211 0.22466 0.23039 0.23345 0.23523 0.23754 0.23869 0.24131 0.24432 0.24707 0.24828 0.25039 0.25541 0.25715 0.25936 0.26331 0.26524 0.26723 0.26874 0.27128 0.27437 0.27866 0.28132 0.28737 0.28841 0.28918 0.29603 0.30209 0.30527 0.30850 0.31324 0.32187 0.32366 0.32811 0.32899 0.33226 0.33453 0.33772 0.34013 0.34748 0.34823 0.35521 0.35674 0.35875 0.36630 0.36838 0.36950 0.37601 0.37868 0.38331 0.39025 0.39322 0.39953 0.40356 0.40600 0.41424 0.41688 0.42605 0.43300 0.43583 0.44370 0.44830 0.44925 0.45517 0.46508 0.47383 0.47691 0.48651 0.49007 0.49464 0.50553 0.51334 0.51836 0.52551 0.53286 0.53954 0.54381 0.54486 0.55232 0.55846 0.55999 0.57470 0.57855 0.58142 0.58528 0.58944 0.59327 0.60055 0.60676 0.61103 0.61481 0.62540 0.63013 0.63583 0.64103 0.64561 0.64882 0.65192 0.65335 0.65573 0.66677 0.67471 0.67770 0.68615 0.68950 0.69355 0.69961 0.70073 0.70536 0.70832 0.71231 0.71723 0.72043 0.72669 0.73302 0.73666 0.74087 0.74785 0.75265 0.75560 0.75773 0.76299 0.76723 0.77344 0.77600 0.77703 0.78376 0.79645 0.79859 0.79941 0.81164 0.81259 0.82221 0.82759 0.83165 0.83821 0.84008 0.84978 0.85610 0.85852 0.86313 0.87400 0.88722 0.89591 0.90090 0.91310 0.92376 0.92697 0.93962 0.94557 0.94677 0.95885 0.96358 0.97456 0.98416 0.98591 0.99452 1.00945 1.01769 1.02876 1.03887 1.05137 1.06027 1.06619 1.06951 1.07213 1.07793 1.08682 1.08882 1.09846 1.11033 1.11866 1.12982 1.13965 1.14896 1.15329 1.15970 1.17422 1.17808 1.19378 1.19635 1.22287 1.24066 1.24801 1.26185 1.27477 1.28291 1.29890 1.31027 1.31655 1.32067 1.33532 1.34799 1.35740 1.36815 1.39183 1.40289 1.41678 1.42911 1.43738 1.43853 1.46035 1.46349 1.47000 1.47362 1.47924 1.48244 1.48713 1.49074 1.50042 1.50798 1.51264 1.51891 1.52381 1.53043 1.53648 1.54675 1.55384 1.55550 1.55934 1.56500 1.57033 1.57467 1.57646 1.58495 1.59164 1.59351 1.60711 1.61268 1.61589 1.62061 1.62820 1.63054 1.63237 1.64167 1.65383 1.65778 1.66697 1.67098 1.67733 1.68105 1.69315 1.69924 1.70577 1.71190 1.72920 1.73079 1.73577 1.74975 1.75190 1.76558 1.76837 1.77493 1.78075 1.78788 1.79414 1.80110 1.80799 1.81658 1.81816 1.83136 1.85331 1.85676 1.87024 1.87691 1.89047 1.89741 1.90561 1.91259 1.91880 1.93001 1.94468 1.95612 1.96748 1.97142 1.97275 1.98710 1.99324 1.99683 1.99998 2.00889 2.01821 2.04023 2.04312 2.04873 2.05820 2.06588 2.07496 2.08199 2.09472 2.10011 2.11896 2.12387 2.13537 2.14372 2.15632 2.16467 2.17397 2.17858 2.18595 2.19319 2.20403 2.21555 2.23429 2.24322 2.25464 2.27461 2.30258 2.31304 2.31834 2.34974 2.35859 2.37342 2.39305 2.39739 2.40823 2.42277 2.43238 2.43598 2.44160 2.44865 2.45401 2.46592 2.47939 2.48752 2.49243 2.50551 2.50737 2.51517 2.51907 2.52944 2.53485 2.53995 2.54572 2.55356 2.56381 2.56905 2.57378 2.58155 2.59087 2.60535 2.60759 2.61408 2.61500 2.62825 2.63341 2.63548 2.65582 2.66743 2.69041 2.69157 2.70844 2.71216 2.71924 2.72119 2.73020 2.73679 2.74727 2.75409 2.76032 2.76579 2.76951 2.78016 2.78989 2.79790 2.80518 2.82484 2.82770 2.84791 2.85821 2.86714 2.87495 2.88475 2.89338 2.89842 2.90552 2.91806 2.92420 2.93758 2.94811 2.95845 2.95932 2.97499 2.98367 2.99130 3.01205 3.01949 3.02874 3.03710 3.04381 3.06116 3.08517 3.09882 3.13825 3.16936 3.18129 3.20071 3.20952 3.22297 3.24034 3.25121 3.28339 3.33867 3.37203 3.37854 3.39146 3.39886 3.41729 3.43943 3.46003 3.48904 3.52472 3.55146 3.58333 3.59626 3.65171 3.70197 3.71287 3.73979 3.74742 3.75367 3.77992 3.78970 3.79488 3.79626 3.80737 3.81835 3.83646 3.84508 3.85455 3.87397 3.87765 3.93106 3.93291 3.94695 3.96978 3.98781 4.01313 4.04585 4.05133 4.07202 4.09720 4.13069 4.13907 4.20018 4.25052 4.26684 4.31516 4.36182 4.39781 4.40700 4.58748 4.83826 4.86225 4.90130 5.02530 5.11243 5.15856 5.34677 5.42706 5.85425 6.31824 6.47745 6.76918 23.61955 23.68468 23.83381 23.87053 23.90543 23.91233 23.92240 23.94453 23.96556 23.97545 23.97960 23.99006 23.99255 24.00689 24.07442 24.08181 24.10674 24.19964 35.51584 35.57998 35.66011 50.08164 66.78363 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 -0.175335 -0.273545 -0.006828 0.072240 -0.122526 0.312927 -0.553528 0.168879 0.681796 -0.530310 -0.608293 -0.503357 0.344274 -0.388158 -0.129320 -0.475116 -0.144214 -0.536146 1.272496 -0.611043 -0.437314 -0.606707 -0.239646 0.067020 0.137256 0.133883 0.164645 0.138655 0.145675 0.144119 0.151525 0.088956 0.138579 0.140355 0.140749 0.138335 0.113738 0.138262 0.243521 0.121717 0.124655 0.169161 0.152621 0.171455 0.183848 0.179472 0.160569 -0.00000 -3.09783762e-01 -1.24209011e+00 -1.04861382e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.7874 -3.1571 -2.6653 4.2061 -130.5233 -137.4741 -141.0274 6.5904 7.6563 1.1890 5.8183 -1.1325 -4.6858 6.5904 7.6563 1.1890 -13.9221 0.8185 -12.9894 -16.4627 -28.5820 -40.2655 -37.8335 -9.9342 -12.7741 -10.6507 -6583.9276 -2352.0253 -1591.0415 240.5039 248.8439 84.6860 26.7867 53.2045 53.5349 -1421.6109 -1373.5573 -699.6475 91.7070 21.6096 -3.7743 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1040.0355618 4.247E-9 4.983E-6 4.2056374,-0.4844609,-3.7211765,-5.1458806,-5.4517993,0.9399154 C01 [X(C18H24F1N3O1)] -0.2879733 1.2638519 1.0286372 -0.000002055 -0.000001309 -0.000002609 -0.000001406 0.000005124 0.000009397 0.000015325 0.000003558 0.000003148 -0.000017352 -0.000017512 -0.000024330 0.000000476 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Gaussian 16 GINC-BELVIS22 APULGAR Optimization penfluten CONF5 gas 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 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Optimization penfluten CONF5 gas 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/gas/CONF5/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 1.3403 1.2222 1.422 1.3795 1.007 1.3661 1.3386 1.451 1.3281 1.548 1.5254 1.5382 1.0928 1.5399 1.0963 1.0981 1.5354 1.5342 1.0958 1.4076 1.4006 1.0936 1.093 1.0931 1.0933 1.0918 1.0959 1.0938 1.0961 1.0939 1.3991 1.3905 1.0837 1.3884 1.0809 1.3937 1.0841 1.0839 1.4762 1.4302 1.3812 1.4922 1.0919 1.0909 1.0917 1.0907 1.0909 1.0891 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 47 124.9599 116.6177 117.5554 110.1998 121.0059 128.7943 105.9243 110.3541 110.7376 107.3058 112.7347 109.1959 106.2777 115.531 107.6951 108.7588 109.3609 108.7444 106.3673 111.7287 110.4726 108.2981 110.2575 108.2789 107.6719 122.6958 119.7183 117.4837 110.1377 111.2675 111.7837 108.3396 107.3014 107.8562 111.0413 112.1824 110.513 107.2749 107.9543 107.6923 111.2227 110.8469 111.1254 107.8712 107.8836 107.739 120.0723 119.1504 120.7766 121.9741 119.1085 118.9082 120.3738 118.9148 120.7036 119.633 119.955 120.4117 119.7528 119.7475 120.4991 123.1711 121.338 115.49 126.5166 130.9361 102.5031 111.476 120.768 127.7558 120.2528 129.847 109.8965 110.7139 109.5022 110.6077 109.7603 106.3306 109.8822 109.5216 109.6584 108.7556 109.4466 109.7198 109.7242 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 44 131.3557 -48.9477 -37.6853 142.0112 5.8135 -173.86 174.7613 -4.9123 -0.1268 179.872 179.3816 0.0178 -0.6171 -179.9808 -59.2257 60.8902 -179.1242 120.7729 -119.1113 0.8743 0.187 -179.6586 65.8608 -56.6886 -171.5699 -168.6027 68.8478 -46.0334 -53.0151 -175.5646 69.5542 -99.9186 76.3121 135.6835 -48.0858 17.7996 -165.9698 63.0018 -176.8422 -56.1855 -172.8111 -52.6551 68.0016 -53.2245 66.9315 -172.4118 72.6608 -164.2027 -46.509 -165.6796 -42.543 75.1506 -49.9162 73.2204 -169.0859 -174.7899 -54.7598 65.4366 61.9515 -178.0184 -57.822 -55.6088 64.4214 -175.3822 60.1862 -59.8233 -179.6018 -175.8263 64.1642 -55.6142 -57.8917 -177.9012 62.3204 -4.5457 175.7627 179.1442 -0.5473 -175.671 3.219 0.7536 179.6436 -179.8311 1.1733 -0.1367 -179.1323 -0.2687 179.5311 -179.1609 0.6389 0.6411 -179.6286 179.6186 -0.6512 -0.4424 179.8295 179.7588 0.0306 1.7596 -175.3872 -178.5603 4.2929 -177.9661 1.866 -0.1735 179.6586 -1.543 177.7412 -179.1945 0.0896 -121.7688 -0.6126 120.6274 58.413 179.5692 -59.1908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00027 0.00106 0.00164 0.00214 0.00233 0.00312 0.00348 0.00437 0.00470 0.00523 0.00553 0.00784 0.00832 0.01463 0.01625 0.01687 0.01744 0.01830 0.02090 0.02275 0.02356 0.02403 0.02651 0.02753 0.02884 0.03599 0.03902 0.03962 0.04113 0.04315 0.04474 0.04517 0.04581 0.04585 0.04603 0.04625 0.04686 0.04726 0.04762 0.04845 0.05409 0.05489 0.05645 0.06027 0.06046 0.06215 0.07526 0.11102 0.11535 0.11855 0.11880 0.12101 0.12241 0.12298 0.12460 0.12562 0.12761 0.13103 0.13146 0.13725 0.13805 0.13992 0.14276 0.14586 0.14770 0.15110 0.15586 0.17150 0.17234 0.17694 0.17827 0.18414 0.18505 0.18602 0.18696 0.19132 0.19295 0.19501 0.20279 0.20703 0.22131 0.22792 0.23154 0.24236 0.25070 0.25459 0.26593 0.27975 0.28194 0.29212 0.30196 0.30626 0.31844 0.31953 0.32222 0.32508 0.32631 0.32757 0.32921 0.33020 0.33147 0.33157 0.33257 0.33399 0.33535 0.33650 0.33851 0.33975 0.34017 0.34149 0.34176 0.34422 0.34613 0.34671 0.34801 0.35637 0.35678 0.36136 0.36285 0.36650 0.37204 0.39809 0.40911 0.41316 0.44472 0.44904 0.46030 0.46620 0.46907 0.47393 0.48572 0.50558 0.56255 0.62097 0.79419 Angle between quadratic step and forces= 79.74 degrees. 1 2 0.00084211 0.00000032 0.00000015 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 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 2.53280 2.30966 2.68726 2.60692 1.90303 2.58154 2.52958 2.74194 2.50980 2.92537 2.88256 2.90686 2.06508 2.91003 2.07171 2.07513 2.90144 2.89927 2.07083 2.66007 2.64681 2.06652 2.06548 2.06572 2.06610 2.06318 2.07099 2.06705 2.07136 2.06715 2.64388 2.62766 2.04798 2.62364 2.04261 2.63376 2.04868 2.04828 2.78971 2.70267 2.61003 2.81988 2.06348 2.06147 2.06310 2.06120 2.06151 2.05802 2.18096 2.03536 2.05173 1.92335 2.11195 2.24788 1.84873 1.92604 1.93274 1.87284 1.96759 1.90583 1.85490 2.01640 1.87963 1.89820 1.90871 1.89795 1.85646 1.95003 1.92811 1.89016 1.92436 1.88982 1.87923 2.14145 2.08948 2.05048 1.92226 1.94198 1.95099 1.89088 1.87276 1.88245 1.93804 1.95795 1.92882 1.87230 1.88416 1.87958 1.94120 1.93464 1.93950 1.88271 1.88292 1.88040 2.09566 2.07957 2.10795 2.12885 2.07884 2.07534 2.10092 2.07546 2.10668 2.08799 2.09361 2.10158 2.09008 2.08999 2.10311 2.14974 2.11775 2.01568 2.20813 2.28527 1.78902 1.94562 2.10780 2.22976 2.09881 2.26626 1.91805 1.93232 1.91117 1.93047 1.91568 1.85582 1.91781 1.91151 1.91390 1.89814 1.91020 1.91497 1.91505 2.29259 -0.85430 -0.65773 2.47856 0.10146 -3.03443 3.05016 -0.08574 -0.00221 3.13936 3.13080 0.00031 -0.01077 -3.14126 -1.03368 1.06273 -3.12631 2.10788 -2.07888 0.01526 0.00326 -3.13563 1.14949 -0.98940 -2.99446 -2.94267 1.20162 -0.80343 -0.92529 -3.06418 1.21395 -1.74391 1.33190 2.36812 -0.83926 0.31066 -2.89672 1.09959 -3.08648 -0.98062 -3.01612 -0.91900 1.18685 -0.92894 1.16818 -3.00915 1.26817 -2.86588 -0.81173 -2.89165 -0.74252 1.31163 -0.87120 1.27794 -2.95111 -3.05066 -0.95574 1.14208 1.08126 -3.10701 -1.00918 -0.97056 1.12436 -3.06100 1.05045 -1.04411 -3.13464 -3.06875 1.11988 -0.97065 -1.01040 -3.10496 1.08770 -0.07934 3.06764 3.12666 -0.00955 -3.06604 0.05618 0.01315 3.13537 -3.13864 0.02048 -0.00239 -3.12645 -0.00469 3.13341 -3.12695 0.01115 0.01119 -3.13511 3.13494 -0.01137 -0.00772 3.13862 3.13738 0.00053 0.03071 -3.06108 -3.11647 0.07492 -3.10609 0.03257 -0.00303 3.13563 -0.02693 3.10217 -3.12753 0.00156 -2.12527 -0.01069 2.10535 1.01950 3.13407 -1.03307 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00002 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 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 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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:-1.8934,-.9919,-1.8556;-.561,2.072,1.027;.2015,.7967,-.7149;-3.872,-.5165,-.7352;-4.3458,.2946,.2567;2.1744,-1.3912,-.7556;2.3016,-2.049,.64;1.3131,-1.5407,1.7058;2.5475,.086,-.6819;3.0018,-2.162,-1.7985;-.1134,-2.0449,1.4445;1.7752,-1.9573,3.1082;1.5849,1.111,-.6166;3.895,.4585,-.5977;1.9709,2.4468,-.4616;4.2841,1.784,-.4395;3.3147,2.7827,-.3666;-.7763,1.2556,.1432;-2.1228,.6877,-.066;-3.3078,1.0159,.6644;-2.5671,-.2924,-.9318;-3.4578,2.0182,1.7597;-4.746,-1.454,-1.4154;1.1302,-1.4831,-1.0643;3.328,-1.89,.9909;2.1762,-3.1345,.5315;1.3024,-.4455,1.6707;2.6165,-3.1796,-1.9073;2.9629,-1.6732,-2.7753;4.0517,-2.2416,-1.505;-.8211,-1.6047,2.1522;-.4614,-1.7951,.4402;-.1614,-3.1344,1.5522;2.7611,-1.5438,3.3394;1.8406,-3.0485,3.1893;1.0764,-1.6075,3.8737;4.658,-.3101,-.6392;1.2061,3.2082,-.4009;-.0503,.0651,-1.3595;5.3365,2.0347,-.3704;3.6021,3.8202,-.2406;-3.1698,3.0133,1.4147;-4.4936,2.0318,2.1016;-2.7948,1.7785,2.5934;-5.1722,-2.1475,-.6895;-5.5499,-.9107,-1.9141;-4.163,-2.0052,-2.1518; 0.3839063 0.1706089 0.1550616 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= 1.37D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 7.98D-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= 670 670 670 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.03556184439 -1040.03556184 1 1.035610100127e+03 -6.463347269304e+03 2.367756080987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773949348 LenY= 3773495746 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 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= 3774873600 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 141 NMatS0= 141 NMatT0= 0 NMatD0= 141 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 77.88% of shell-pairs survive, threshold= 0.20 IRatSp=78. 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= 2.81D+02 7.97D+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= 6.91D+01 1.43D+00. 141 vectors produced by pass 2 Test12= 4.78D-14 1.00D-09 XBig12= 6.64D-01 1.13D-01. 141 vectors produced by pass 3 Test12= 4.78D-14 1.00D-09 XBig12= 4.24D-03 7.63D-03. 141 vectors produced by pass 4 Test12= 4.78D-14 1.00D-09 XBig12= 1.24D-05 2.03D-04. 119 vectors produced by pass 5 Test12= 4.78D-14 1.00D-09 XBig12= 1.82D-08 7.52D-06. 35 vectors produced by pass 6 Test12= 4.78D-14 1.00D-09 XBig12= 2.13D-11 3.89D-07. 3 vectors produced by pass 7 Test12= 4.78D-14 1.00D-09 XBig12= 2.62D-14 1.80D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 862 with 144 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 239.25 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 293.651 16.503 233.835 -7.673 18.137 190.254 405.353 20.313 362.758 -4.438 44.876 290.782 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT134838.100S 2021-12-23T07:18:47.000 -24.74698 -19.09248 -14.41629 -14.34949 -14.34254 -10.31658 -10.28835 -10.23594 -10.21919 -10.21870 -10.19404 -10.18755 -10.18595 -10.17433 -10.17342 -10.17290 -10.17203 -10.16991 -10.16698 -10.16607 -10.16390 -10.15653 -10.15356 -1.28838 -1.07652 -1.04761 -0.94412 -0.87626 -0.85931 -0.82283 -0.81756 -0.78448 -0.75935 -0.74818 -0.73517 -0.70673 -0.68426 -0.68195 -0.65235 -0.63734 -0.63308 -0.61188 -0.58914 -0.58115 -0.56596 -0.55793 -0.54227 -0.53720 -0.51367 -0.50191 -0.48555 -0.48165 -0.47212 -0.46783 -0.46454 -0.44650 -0.44384 -0.44056 -0.43885 -0.43185 -0.42516 -0.42198 -0.41283 -0.40393 -0.40239 -0.39771 -0.39183 -0.38627 -0.38397 -0.38196 -0.37543 -0.36526 -0.36286 -0.34548 -0.33973 -0.32448 -0.31942 -0.31720 -0.31035 -0.29891 -0.27054 -0.26743 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2.16467 2.17397 2.17858 2.18595 2.19319 2.20403 2.21555 2.23429 2.24322 2.25464 2.27461 2.30258 2.31304 2.31834 2.34974 2.35859 2.37342 2.39305 2.39739 2.40823 2.42277 2.43238 2.43598 2.44160 2.44865 2.45401 2.46592 2.47939 2.48752 2.49243 2.50551 2.50737 2.51517 2.51907 2.52944 2.53485 2.53995 2.54572 2.55356 2.56381 2.56905 2.57378 2.58155 2.59087 2.60535 2.60759 2.61408 2.61500 2.62825 2.63341 2.63548 2.65582 2.66743 2.69041 2.69157 2.70844 2.71216 2.71924 2.72119 2.73020 2.73679 2.74727 2.75409 2.76032 2.76579 2.76951 2.78016 2.78989 2.79790 2.80518 2.82484 2.82770 2.84791 2.85821 2.86714 2.87495 2.88475 2.89338 2.89842 2.90552 2.91806 2.92420 2.93758 2.94811 2.95845 2.95932 2.97499 2.98367 2.99130 3.01205 3.01949 3.02874 3.03710 3.04381 3.06116 3.08517 3.09882 3.13825 3.16936 3.18129 3.20071 3.20952 3.22297 3.24034 3.25121 3.28339 3.33867 3.37203 3.37854 3.39146 3.39886 3.41729 3.43943 3.46003 3.48904 3.52472 3.55146 3.58333 3.59626 3.65171 3.70197 3.71287 3.73979 3.74742 3.75367 3.77992 3.78970 3.79488 3.79626 3.80737 3.81835 3.83646 3.84508 3.85455 3.87397 3.87765 3.93106 3.93291 3.94695 3.96978 3.98781 4.01313 4.04585 4.05133 4.07202 4.09720 4.13069 4.13907 4.20018 4.25052 4.26684 4.31516 4.36182 4.39781 4.40700 4.58748 4.83826 4.86225 4.90130 5.02530 5.11243 5.15856 5.34677 5.42706 5.85425 6.31824 6.47745 6.76918 23.61955 23.68468 23.83381 23.87053 23.90543 23.91233 23.92240 23.94453 23.96556 23.97545 23.97960 23.99006 23.99255 24.00689 24.07442 24.08181 24.10674 24.19964 35.51584 35.57998 35.66011 50.08164 66.78363 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 -0.175335 -0.273545 -0.006828 0.072240 -0.122527 0.312927 -0.553528 0.168879 0.681796 -0.530310 -0.608293 -0.503357 0.344274 -0.388158 -0.129320 -0.475116 -0.144214 -0.536146 1.272497 -0.611042 -0.437314 -0.606707 -0.239646 0.067020 0.137256 0.133883 0.164645 0.138655 0.145675 0.144119 0.151525 0.088956 0.138579 0.140355 0.140749 0.138335 0.113738 0.138262 0.243521 0.121717 0.124655 0.169161 0.152621 0.171455 0.183848 0.179472 0.160569 -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 -0.175335 -0.273545 0.236693 0.072240 -0.122527 0.379948 -0.282389 0.333524 0.681796 -0.101861 -0.229232 -0.083918 0.344274 -0.274420 0.008943 -0.353400 -0.019559 -0.536146 1.272497 -0.611042 -0.437314 -0.113470 0.284243 0.00000 -3.09783415e-01 -1.24208887e+00 -1.04861368e+00 2.93650780e+02 1.65032554e+01 2.33834922e+02 -7.67277050e+00 1.81371800e+01 1.90253711e+02 -3.8458 -3.4410 0.0005 0.0006 0.0007 1.4993 14.0234 18.9777 34.4346 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 13.9629 18.9732 34.4328 50.3866 56.4985 60.7533 74.4733 85.1190 108.4265 122.5078 130.7486 157.4680 167.2777 169.6970 187.1792 229.3070 235.2785 249.4381 252.0690 258.4921 271.6034 285.4258 300.6231 323.2635 328.3797 373.0291 377.8472 397.9842 408.0126 444.9391 456.7145 478.5181 501.0441 527.4410 553.9938 576.7608 592.1660 598.0606 626.2545 641.8035 669.1185 686.5893 740.1935 760.4026 769.8849 776.6370 826.0647 840.1006 868.0496 889.1194 896.9811 909.2614 941.3134 945.2598 965.6541 971.8426 978.8010 995.4887 1016.1535 1021.7154 1052.7997 1058.0305 1062.3015 1070.4964 1095.7709 1101.7042 1126.6692 1146.2157 1146.5155 1170.8073 1174.4715 1196.8184 1197.9038 1212.8762 1249.9237 1265.4899 1275.4027 1306.8724 1308.7532 1317.5217 1334.6716 1352.9340 1373.1677 1394.4544 1401.7856 1405.4195 1410.2874 1417.7546 1424.5542 1427.6251 1454.5308 1468.7971 1474.9388 1479.5576 1481.1976 1482.7119 1490.1912 1497.3786 1497.9489 1500.0818 1503.9251 1506.3559 1507.7815 1513.4952 1518.4866 1549.3002 1567.9457 1607.7188 1621.7246 1647.9805 1725.7289 2994.4994 3008.1819 3014.3028 3024.1922 3026.0330 3034.3557 3043.6114 3050.3925 3051.3579 3069.9055 3080.6080 3083.2766 3088.2974 3093.8296 3100.8359 3102.0527 3118.7372 3126.0061 3148.1448 3162.0409 3175.2116 3186.8384 3215.8834 3637.6109 4.5997 3.8009 4.6902 5.3861 3.4128 1.3324 3.9323 2.7158 2.4348 1.2595 2.8497 3.0109 3.1028 3.4129 3.8009 1.3418 2.0573 1.4710 1.7689 2.1437 2.2255 3.5716 2.8843 3.7182 3.9955 5.1661 3.1786 3.4277 3.7915 2.9720 2.6073 1.2694 2.9908 3.1686 4.2427 3.3202 3.9602 4.8035 5.3021 9.2174 5.9812 6.7674 3.5733 2.1366 1.8611 7.8311 2.4346 5.2651 2.0810 2.3310 1.8576 1.7930 1.2419 4.7488 1.5153 1.4331 2.0111 1.3059 1.7486 1.6811 2.6009 2.3305 1.5095 2.1802 3.1155 2.0047 2.5256 1.3127 1.8880 2.2875 3.0097 1.7694 1.1386 1.7587 1.6870 3.0661 2.6225 3.0568 1.4426 1.8752 3.2543 1.2575 1.3433 1.3735 1.4339 1.2677 1.4563 1.2262 1.2318 2.5532 1.2831 1.0430 1.8821 1.8355 1.0391 1.1013 1.0495 1.2049 1.1519 1.3635 1.3821 1.0710 1.0556 1.0612 2.7324 2.1061 3.8625 7.7928 5.2391 5.2102 8.1146 1.0607 1.0379 1.0494 1.0385 1.0722 1.0913 1.0345 1.0322 1.0888 1.0987 1.0977 1.1018 1.1012 1.1020 1.0976 1.0997 1.1064 1.1045 1.1041 1.0856 1.0900 1.0959 1.0937 1.0765 0.0005 0.0008 0.0033 0.0081 0.0064 0.0029 0.0128 0.0116 0.0169 0.0111 0.0287 0.0440 0.0512 0.0579 0.0785 0.0416 0.0671 0.0539 0.0662 0.0844 0.0967 0.1714 0.1536 0.2289 0.2538 0.4235 0.2674 0.3199 0.3719 0.3467 0.3204 0.1713 0.4424 0.5194 0.7672 0.6507 0.8182 1.0123 1.2252 2.2370 1.5778 1.8796 1.1535 0.7279 0.6499 2.7830 0.9788 2.1894 0.9239 1.0857 0.8806 0.8734 0.6483 2.5000 0.8325 0.7975 1.1352 0.7625 1.0638 1.0340 1.6985 1.5371 1.0036 1.4720 2.2040 1.4336 1.8889 1.0161 1.4622 1.8475 2.4460 1.4933 0.9626 1.5243 1.5529 2.8931 2.5134 3.0760 1.4558 1.9179 3.4156 1.3562 1.4924 1.5736 1.6601 1.4753 1.7066 1.4522 1.4728 3.0659 1.5994 1.3258 2.4124 2.3674 1.3432 1.4265 1.3732 1.5917 1.5229 1.8078 1.8418 1.4319 1.4140 1.4323 3.7120 2.9785 5.5947 11.8676 8.1183 8.3370 14.2385 5.6041 5.5338 5.6178 5.5960 5.7846 5.9202 5.6464 5.6588 5.9731 6.1007 6.1377 6.1712 6.1879 6.2150 6.2183 6.2350 6.3402 6.3592 6.4469 6.3951 6.4750 6.5576 6.6640 8.3928 0.6955 0.3865 1.0102 2.6713 0.7538 0.3530 1.0541 0.0408 0.2789 0.8610 0.2790 1.3810 3.9296 3.4858 0.4296 1.6360 2.1731 1.6820 3.0290 3.4710 2.4914 4.5130 0.0940 1.0598 1.9745 1.0084 1.1853 1.3660 1.8879 0.2850 0.1642 75.0372 22.3894 0.7933 15.0101 5.7961 9.8655 8.1658 10.7598 1.3025 0.5174 12.3848 2.5349 23.0012 30.6555 14.4008 1.1436 12.5922 3.1919 2.9171 0.8838 0.8310 2.3439 17.8972 3.1037 0.0320 1.4472 0.3087 3.0075 3.0784 2.3861 0.9863 1.3485 5.6281 55.8560 16.0827 39.1540 0.0905 1.7425 2.9577 23.6192 4.5666 0.1521 1.9277 2.2913 6.0545 115.7300 2.0281 4.3462 11.1942 94.7701 1.4128 5.2884 14.0220 17.7788 5.1174 23.7529 1.5975 3.5238 79.9307 56.4056 8.8179 24.9684 74.5240 9.5221 11.0964 1.1105 15.3233 1.4181 20.1784 19.6178 4.6783 6.9171 14.0484 54.2310 431.3670 12.8886 287.6464 26.9568 2.9351 238.8561 25.4609 35.3959 22.0445 33.2165 11.0259 9.9718 12.7483 40.8788 26.4842 15.5931 51.4662 33.9294 50.9244 24.0979 44.4057 8.1961 8.8055 14.4661 3.3270 0.5643 15.1120 24.1180 2.3572 26.1769 0.05 -0.12 0.15 -0.06 0.11 -0.04 -0.01 0.02 0.04 0.01 -0.03 0.03 -0.03 0.06 -0.06 -0.01 0.01 -0.05 0.02 -0.05 -0.08 0.06 -0.08 -0.03 -0.01 0.01 0.01 -0.04 0.05 -0.10 0.04 -0.04 -0.01 0.09 -0.15 -0.06 -0.01 0.01 0.05 -0.01 -0.00 0.01 0.00 0.00 0.08 0.00 -0.01 0.05 0.01 -0.01 0.09 -0.03 0.06 -0.00 -0.02 0.04 -0.01 -0.05 0.10 -0.08 0.02 -0.04 0.06 -0.09 0.20 -0.18 0.04 -0.09 0.09 -0.02 0.02 -0.02 0.03 -0.08 -0.10 0.00 -0.04 -0.12 0.07 -0.08 0.02 -0.04 0.06 -0.13 -0.07 0.09 -0.08 -0.03 0.05 -0.13 0.07 -0.07 0.03 0.01 0.01 0.01 0.03 -0.05 -0.06 0.10 -0.17 -0.07 0.07 -0.15 -0.11 0.12 -0.17 -0.02 -0.01 -0.01 -0.02 0.01 0.01 0.11 0.00 -0.01 0.07 0.00 -0.02 0.06 0.01 -0.01 0.12 -0.08 0.17 -0.26 -0.11 0.24 -0.23 -0.13 0.28 -0.13 0.03 -0.04 0.14 0.04 -0.15 0.03 0.06 -0.15 0.15 -0.03 0.03 -0.05 -0.02 -0.05 0.03 -0.02 -0.02 0.00 -0.04 0.04 -0.08 -0.04 0.03 -0.07 -0.03 -0.02 0.02 0.06 -0.03 0.01 0.17 0.01 0.09 -0.03 -0.02 0.01 -0.09 -0.01 -0.04 0.12 0.09 0.20 0.25 -0.03 0.05 -0.02 -0.02 0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.01 -0.02 -0.02 0.00 -0.02 -0.02 0.01 -0.02 -0.03 0.01 -0.03 -0.01 -0.02 -0.04 -0.00 -0.03 -0.03 0.02 -0.05 -0.04 -0.02 -0.01 -0.05 0.08 -0.12 -0.05 -0.02 0.09 0.09 -0.06 -0.07 0.01 -0.02 0.02 0.22 0.01 0.11 -0.08 -0.01 -0.01 -0.17 -0.01 -0.03 -0.07 0.02 -0.11 0.20 0.10 0.27 0.04 0.15 0.24 0.07 0.09 0.16 0.30 -0.09 -0.02 0.20 -0.04 0.03 0.34 -0.00 0.11 -0.03 -0.02 0.01 -0.02 -0.02 0.01 -0.03 0.01 -0.02 -0.02 -0.02 -0.00 -0.02 -0.02 0.01 -0.01 -0.02 0.02 -0.04 -0.01 -0.03 -0.06 -0.06 -0.00 -0.08 0.07 -0.14 -0.02 0.11 -0.12 -0.04 0.08 -0.12 0.03 0.09 -0.09 -0.03 0.15 -0.12 -0.00 0.09 -0.07 0.06 -0.08 0.03 0.06 -0.13 0.07 -0.10 0.01 -0.01 -0.08 -0.02 -0.03 -0.01 0.02 0.02 -0.04 -0.01 0.01 -0.16 0.01 -0.05 -0.05 0.12 0.07 0.02 -0.02 -0.00 0.01 0.04 -0.02 -0.02 -0.07 0.07 0.06 0.02 0.00 0.03 -0.09 0.10 0.07 -0.04 0.06 -0.01 0.11 -0.09 0.01 0.05 -0.05 0.02 -0.06 0.02 0.03 0.03 -0.04 0.01 -0.09 0.05 0.10 -0.15 0.08 -0.11 0.05 0.02 -0.06 -0.10 -0.06 -0.16 -0.01 -0.04 0.06 0.03 0.03 -0.18 0.01 -0.05 -0.19 0.02 -0.04 -0.15 -0.02 -0.10 0.01 0.15 0.11 -0.08 0.15 0.09 -0.11 0.12 0.06 0.06 -0.08 -0.04 -0.04 -0.02 -0.02 0.08 0.02 0.03 -0.06 -0.10 0.10 0.09 0.05 -0.02 0.01 0.07 -0.04 0.04 -0.14 0.14 0.11 -0.06 0.08 -0.11 -0.06 0.05 0.04 -0.20 0.13 0.10 -0.05 -0.00 0.24 -0.22 0.09 -0.01 -0.22 0.17 0.09 -0.06 0.00 -0.08 0.08 -0.08 -0.08 0.24 -0.22 0.00 -0.08 0.04 -0.04 0.03 0.02 -0.01 -0.00 0.06 0.09 -0.03 0.06 0.10 -0.04 0.06 0.05 -0.12 0.05 0.03 -0.01 0.06 0.13 0.01 0.07 0.07 -0.13 -0.02 0.02 -0.20 0.04 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/gas/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction penfluten CONF5 gas 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 2019.9986519285 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 -0.0531255826 0.000000 4.412684 0.000000 2.981431 2.289528 0.000000 2.322941 4.557229 4.280014 0.000000 3.482910 4.251651 4.676914 1.366093 0.000000 4.232809 4.759581 2.946367 6.109378 6.810215 0.000000 4.994348 5.032515 3.787363 6.507898 7.058785 1.548041 0.000000 4.823582 4.126101 3.543936 5.821782 6.123027 2.612027 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5.071183 5.642917 0.000000 3.657826 6.514209 6.118133 2.088157 2.759507 7.825441 8.334542 7.784703 8.250981 8.643487 6.490153 8.942930 7.528308 9.633997 8.363306 10.302562 9.727102 5.631385 4.208947 3.922704 3.200695 5.143158 1.090907 6.758162 9.392260 8.403519 7.747348 8.475714 8.590174 9.702066 6.275162 5.676108 6.782059 9.852567 9.232222 8.825605 10.304708 8.055922 5.612965 11.383000 10.437458 5.669565 5.089138 5.927829 1.781036 0.000000 2.503059 6.300949 5.381802 2.075463 3.335171 6.518314 7.041758 6.714500 7.180772 7.175143 5.416096 7.932978 6.716034 8.568318 7.765408 9.415024 9.056835 5.231589 3.970474 4.217780 2.639882 5.655523 1.089059 5.428834 8.124288 6.975729 6.849438 6.884755 7.160806 8.243525 5.463766 4.523794 5.568453 8.849253 8.103004 7.994718 9.108826 7.685810 4.672034 10.475439 9.893636 6.236374 5.873485 6.221309 1.782525 1.782709 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:-1.8934,-.9919,-1.8556;-.561,2.072,1.027;.2015,.7967,-.7149;-3.872,-.5165,-.7352;-4.3458,.2946,.2567;2.1744,-1.3912,-.7556;2.3016,-2.049,.64;1.3131,-1.5407,1.7058;2.5475,.086,-.6819;3.0018,-2.162,-1.7985;-.1134,-2.0449,1.4445;1.7752,-1.9573,3.1082;1.5849,1.111,-.6166;3.895,.4585,-.5977;1.9709,2.4468,-.4616;4.2841,1.784,-.4395;3.3147,2.7827,-.3666;-.7763,1.2556,.1432;-2.1228,.6877,-.066;-3.3078,1.0159,.6644;-2.5671,-.2924,-.9318;-3.4578,2.0182,1.7597;-4.746,-1.454,-1.4154;1.1302,-1.4831,-1.0643;3.328,-1.89,.9909;2.1762,-3.1345,.5315;1.3024,-.4455,1.6707;2.6165,-3.1796,-1.9073;2.9629,-1.6732,-2.7753;4.0517,-2.2416,-1.505;-.8211,-1.6047,2.1522;-.4614,-1.7951,.4402;-.1614,-3.1344,1.5522;2.7611,-1.5438,3.3394;1.8406,-3.0485,3.1893;1.0764,-1.6075,3.8737;4.658,-.3101,-.6392;1.2061,3.2082,-.4009;-.0503,.0651,-1.3595;5.3365,2.0347,-.3704;3.6021,3.8202,-.2406;-3.1698,3.0133,1.4147;-4.4936,2.0318,2.1016;-2.7948,1.7785,2.5934;-5.1722,-2.1475,-.6895;-5.5499,-.9107,-1.9141;-4.163,-2.0052,-2.1518; 0.3839063 0.1706089 0.1550616 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= 1.37D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 7.98D-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= 670 669 669 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.03556184439 -1040.03556184430 0.000000000095 -1040.03556184 2 1.035610100048e+03 -6.463347271358e+03 2.367756083120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773949348 LenY= 3773495746 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. PT1339.800S 2021-12-23T07:20:12.000 -24.74698 -19.09248 -14.41629 -14.34949 -14.34254 -10.31658 -10.28835 -10.23594 -10.21919 -10.21870 -10.19404 -10.18755 -10.18595 -10.17433 -10.17342 -10.17290 -10.17203 -10.16991 -10.16698 -10.16607 -10.16390 -10.15653 -10.15356 -1.28838 -1.07652 -1.04761 -0.94412 -0.87626 -0.85931 -0.82283 -0.81756 -0.78448 -0.75935 -0.74818 -0.73517 -0.70673 -0.68426 -0.68195 -0.65235 -0.63734 -0.63308 -0.61188 -0.58914 -0.58115 -0.56596 -0.55793 -0.54227 -0.53720 -0.51367 -0.50191 -0.48555 -0.48165 -0.47212 -0.46783 -0.46454 -0.44650 -0.44384 -0.44056 -0.43885 -0.43185 -0.42516 -0.42198 -0.41283 -0.40393 -0.40239 -0.39771 -0.39183 -0.38627 -0.38397 -0.38196 -0.37543 -0.36526 -0.36286 -0.34548 -0.33973 -0.32448 -0.31942 -0.31720 -0.31035 -0.29891 -0.27054 -0.26743 -0.26639 -0.24938 -0.23208 -0.03366 -0.01584 -0.01501 -0.00719 0.00323 0.00626 0.01055 0.01366 0.01498 0.02492 0.02879 0.03270 0.03493 0.04024 0.04392 0.04580 0.04717 0.05038 0.05858 0.05936 0.06370 0.06702 0.07114 0.07352 0.07589 0.07895 0.07989 0.08713 0.08904 0.09240 0.09622 0.09758 0.10330 0.10494 0.10751 0.11227 0.11383 0.11851 0.12350 0.12484 0.12653 0.13048 0.13201 0.13405 0.13943 0.14617 0.14805 0.14976 0.15216 0.15520 0.15820 0.16153 0.16488 0.16973 0.17113 0.17200 0.17396 0.17659 0.18060 0.18233 0.18623 0.19083 0.19207 0.19659 0.19724 0.19833 0.20122 0.20613 0.20979 0.21131 0.21343 0.21446 0.21552 0.21723 0.22098 0.22211 0.22466 0.23039 0.23345 0.23523 0.23754 0.23869 0.24131 0.24432 0.24707 0.24828 0.25039 0.25541 0.25715 0.25936 0.26331 0.26524 0.26723 0.26874 0.27128 0.27437 0.27866 0.28132 0.28737 0.28841 0.28918 0.29603 0.30209 0.30527 0.30850 0.31324 0.32187 0.32366 0.32811 0.32899 0.33226 0.33453 0.33772 0.34013 0.34748 0.34823 0.35521 0.35674 0.35875 0.36630 0.36838 0.36950 0.37601 0.37868 0.38331 0.39025 0.39322 0.39953 0.40356 0.40600 0.41424 0.41688 0.42605 0.43300 0.43583 0.44370 0.44830 0.44925 0.45517 0.46508 0.47383 0.47691 0.48651 0.49007 0.49464 0.50553 0.51334 0.51836 0.52551 0.53286 0.53954 0.54381 0.54486 0.55232 0.55846 0.55999 0.57470 0.57855 0.58142 0.58528 0.58944 0.59327 0.60055 0.60676 0.61103 0.61481 0.62540 0.63013 0.63583 0.64103 0.64561 0.64882 0.65192 0.65335 0.65573 0.66677 0.67471 0.67770 0.68615 0.68950 0.69355 0.69961 0.70073 0.70536 0.70832 0.71231 0.71723 0.72043 0.72669 0.73302 0.73666 0.74087 0.74785 0.75265 0.75560 0.75773 0.76299 0.76723 0.77344 0.77600 0.77703 0.78376 0.79645 0.79859 0.79941 0.81164 0.81259 0.82221 0.82759 0.83165 0.83821 0.84008 0.84978 0.85610 0.85852 0.86313 0.87400 0.88722 0.89591 0.90090 0.91310 0.92376 0.92697 0.93962 0.94557 0.94677 0.95885 0.96358 0.97456 0.98416 0.98591 0.99452 1.00945 1.01769 1.02876 1.03887 1.05137 1.06027 1.06619 1.06951 1.07213 1.07793 1.08682 1.08882 1.09846 1.11033 1.11866 1.12982 1.13965 1.14896 1.15329 1.15970 1.17422 1.17808 1.19378 1.19635 1.22287 1.24066 1.24801 1.26185 1.27477 1.28291 1.29890 1.31027 1.31655 1.32067 1.33532 1.34799 1.35740 1.36815 1.39183 1.40289 1.41678 1.42911 1.43738 1.43853 1.46035 1.46349 1.47000 1.47362 1.47924 1.48244 1.48713 1.49074 1.50042 1.50798 1.51264 1.51891 1.52381 1.53043 1.53648 1.54675 1.55384 1.55550 1.55934 1.56500 1.57033 1.57467 1.57646 1.58495 1.59164 1.59351 1.60711 1.61268 1.61589 1.62061 1.62820 1.63054 1.63237 1.64167 1.65383 1.65778 1.66697 1.67098 1.67733 1.68105 1.69315 1.69924 1.70577 1.71190 1.72920 1.73079 1.73577 1.74975 1.75190 1.76558 1.76837 1.77493 1.78075 1.78788 1.79414 1.80110 1.80799 1.81658 1.81816 1.83136 1.85331 1.85676 1.87024 1.87691 1.89047 1.89741 1.90561 1.91259 1.91880 1.93001 1.94468 1.95612 1.96748 1.97142 1.97275 1.98710 1.99324 1.99683 1.99998 2.00889 2.01821 2.04023 2.04312 2.04873 2.05820 2.06588 2.07496 2.08199 2.09472 2.10011 2.11896 2.12387 2.13537 2.14372 2.15632 2.16467 2.17397 2.17858 2.18595 2.19319 2.20403 2.21555 2.23429 2.24322 2.25464 2.27461 2.30258 2.31304 2.31834 2.34974 2.35859 2.37342 2.39305 2.39739 2.40823 2.42277 2.43238 2.43598 2.44160 2.44865 2.45401 2.46592 2.47939 2.48752 2.49243 2.50551 2.50737 2.51517 2.51907 2.52944 2.53485 2.53995 2.54572 2.55356 2.56381 2.56905 2.57378 2.58155 2.59087 2.60535 2.60759 2.61408 2.61500 2.62825 2.63341 2.63548 2.65582 2.66743 2.69041 2.69157 2.70844 2.71216 2.71924 2.72119 2.73020 2.73679 2.74727 2.75409 2.76032 2.76579 2.76951 2.78016 2.78989 2.79790 2.80518 2.82484 2.82770 2.84791 2.85821 2.86714 2.87495 2.88475 2.89338 2.89842 2.90552 2.91806 2.92420 2.93758 2.94811 2.95845 2.95932 2.97499 2.98367 2.99130 3.01205 3.01949 3.02874 3.03710 3.04381 3.06116 3.08517 3.09882 3.13825 3.16936 3.18129 3.20071 3.20952 3.22297 3.24034 3.25121 3.28339 3.33867 3.37203 3.37854 3.39146 3.39886 3.41729 3.43943 3.46003 3.48904 3.52472 3.55146 3.58333 3.59626 3.65171 3.70197 3.71287 3.73979 3.74742 3.75367 3.77992 3.78970 3.79488 3.79626 3.80737 3.81835 3.83646 3.84508 3.85455 3.87397 3.87765 3.93106 3.93291 3.94695 3.96978 3.98781 4.01313 4.04585 4.05133 4.07202 4.09720 4.13069 4.13907 4.20018 4.25052 4.26684 4.31516 4.36182 4.39781 4.40700 4.58748 4.83826 4.86225 4.90130 5.02530 5.11243 5.15856 5.34677 5.42706 5.85425 6.31824 6.47745 6.76918 23.61955 23.68468 23.83381 23.87053 23.90543 23.91233 23.92240 23.94453 23.96556 23.97545 23.97960 23.99006 23.99255 24.00689 24.07442 24.08181 24.10674 24.19964 35.51584 35.57998 35.66011 50.08164 66.78363 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 -0.175335 -0.273545 -0.006828 0.072240 -0.122527 0.312927 -0.553528 0.168879 0.681796 -0.530310 -0.608293 -0.503357 0.344274 -0.388158 -0.129320 -0.475116 -0.144214 -0.536146 1.272497 -0.611043 -0.437314 -0.606707 -0.239646 0.067020 0.137256 0.133883 0.164645 0.138655 0.145675 0.144119 0.151525 0.088956 0.138579 0.140355 0.140749 0.138335 0.113738 0.138262 0.243521 0.121717 0.124655 0.169161 0.152621 0.171455 0.183848 0.179472 0.160569 -0.00000 -0.7874 -3.1571 -2.6653 4.2061 -130.5233 -137.4741 -141.0274 6.5903 7.6563 1.1890 5.8183 -1.1325 -4.6858 6.5903 7.6563 1.1890 -13.9221 0.8185 -12.9894 -16.4627 -28.5820 -40.2655 -37.8335 -9.9342 -12.7741 -10.6507 -6583.9280 -2352.0253 -1591.0415 240.5038 248.8439 84.6860 26.7867 53.2045 53.5349 -1421.6109 -1373.5573 -699.6475 91.7070 21.6096 -3.7742 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2021-12-23T00:00:00.000 0 Wavefunction penfluten CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.0355618 RMSD=5.985e-09 Dipole=-0.2879732,1.2638516,1.0286372 Quadrupole=4.2056306,-0.4844567,-3.7211739,-5.145878,-5.4518012,0.9399156 PG=C01 [X(C18H24F1N3O1)] 0 -1.8331106071 1.1324457504 1.7953122456 0 -0.5492196582 -2.0074822603 -1.0267888791 0 0.2220556158 -0.7382801008 0.7156797914 0 -3.8046196734 0.7104813753 0.6415571045 0 -4.286182631 -0.0958816863 -0.3504535118 0 2.2662645667 1.3828568225 0.7710604389 0 2.4423489598 2.0197237142 -0.6288773169 0 1.4580593546 1.5324488636 -1.7082769317 0 2.5907942333 -0.1067645776 0.7209053345 0 3.0988524181 2.137630519 1.8214480323 0 0.0445414351 2.0869689836 -1.4805644597 0 1.9607809496 1.9170105619 -3.1058582671 0 1.5957216579 -1.0997355499 0.6480184191 0 3.9264521585 -0.5249868186 0.667280938 0 1.9395367477 -2.4493979621 0.5152603676 0 4.2736859406 -1.8645474182 0.5313058699 0 3.2728281898 -2.831080996 0.4502969919 0 -0.7539064959 -1.1741882792 -0.1564216857 0 -2.0843231053 -0.5592604409 0.0201183089 0 -3.2653832804 -0.8561304332 -0.7298248079 0 -2.5119578529 0.4451713602 0.8662114838 0 -3.4278816246 -1.8654760894 -1.8168015497 0 -4.6595196448 1.684423945 1.2941739558 0 1.2199566141 1.5131763132 1.0582055937 0 3.4693603017 1.8225436489 -0.9578767245 0 2.351499522 3.1100183503 -0.5347975645 0 1.4098580723 0.4386766641 -1.661397439 0 2.7459833652 3.168758434 1.9115612552 0 3.0247983482 1.6618039627 2.8026530532 0 4.1563778345 2.1786730268 1.5477879882 0 -0.663806225 1.6624960729 -2.1971163381 0 -0.3309076312 1.8606543392 -0.4806541136 0 0.0352725 3.17619506 -1.6011736448 0 2.9365430921 1.4681894827 -3.3130428496 0 2.0643651568 3.004358119 -3.1976180755 0 1.2654736333 1.5818598021 -3.8809820276 0 4.7138952747 0.21806137 0.715351606 0 1.1508396495 -3.1854424662 0.4478544513 0 -0.0173304905 0.0088368416 1.3470572898 0 5.3182591637 -2.151048841 0.4856658889 0 3.5275639432 -3.8789798717 0.3413651409 0 -3.180192935 -2.8656395317 -1.4553102106 0 -4.456831606 -1.8484521875 -2.1787409002 0 -2.7413013362 -1.6577677101 -2.6398317325 0 -5.0481521553 2.3833341552 0.5524169738 0 -5.4906783086 1.1741219582 1.7828911826 0 -4.0725636697 2.2243849016 2.0357771576 Gaussian 16 23-Dec-2021 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 geom=checkguess=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:-1.8331,1.1324,1.7953;-.5492,-2.0075,-1.0268;.2221,-.7383,.7157;-3.8046,.7105,.6416;-4.2862,-.0959,-.3505;2.2663,1.3829,.7711;2.4423,2.0197,-.6289;1.4581,1.5324,-1.7083;2.5908,-.1068,.7209;3.0989,2.1376,1.8214;.0445,2.087,-1.4806;1.9608,1.917,-3.1059;1.5957,-1.0997,.648;3.9265,-.525,.6673;1.9395,-2.4494,.5153;4.2737,-1.8645,.5313;3.2728,-2.8311,.4503;-.7539,-1.1742,-.1564;-2.0843,-.5593,.0201;-3.2654,-.8561,-.7298;-2.512,.4452,.8662;-3.4279,-1.8655,-1.8168;-4.6595,1.6844,1.2942;1.22,1.5132,1.0582;3.4694,1.8225,-.9579;2.3515,3.11,-.5348;1.4099,.4387,-1.6614;2.746,3.1688,1.9116;3.0248,1.6618,2.8027;4.1564,2.1787,1.5478;-.6638,1.6625,-2.1971;-.3309,1.8607,-.4807;.0353,3.1762,-1.6012;2.9365,1.4682,-3.313;2.0644,3.0044,-3.1976;1.2655,1.5819,-3.881;4.7139,.2181,.7154;1.1508,-3.1854,.4479;-.0173,.0088,1.3471;5.3183,-2.151,.4857;3.5276,-3.879,.3414;-3.1802,-2.8656,-1.4553;-4.4568,-1.8485,-2.1787;-2.7413,-1.6578,-2.6398;-5.0482,2.3833,.5524;-5.4907,1.1741,1.7829;-4.0726,2.2244,2.0358; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/gas/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF5 gas 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 2019.9986519285 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 -0.0531255826 0.000000 4.412684 0.000000 2.981431 2.289528 0.000000 2.322941 4.557229 4.280014 0.000000 3.482910 4.251651 4.676914 1.366093 0.000000 4.232809 4.759581 2.946367 6.109378 6.810215 0.000000 4.994348 5.032515 3.787363 6.507898 7.058785 1.548041 0.000000 4.823582 4.126101 3.543936 5.821782 6.123027 2.612027 1.539924 0.000000 4.718149 4.065323 2.451482 6.447907 6.959938 1.525387 2.523074 3.141820 0.000000 5.033422 6.213119 4.215394 7.147505 8.015265 1.538246 2.539487 3.939214 2.550809 0.000000 3.894619 4.162090 3.582880 4.605883 4.979675 3.240624 2.545461 1.535376 4.017753 4.498296 0.000000 6.247450 5.101399 4.967684 6.981309 7.118184 3.925448 2.525449 1.534226 4.374552 5.061840 2.518420 0.000000 4.249213 2.868755 1.422036 5.695666 6.049915 2.574496 3.475380 3.535459 1.407648 3.757243 4.134261 4.829660 0.000000 6.098533 5.009921 3.710848 7.829209 8.286573 2.531178 3.218406 3.996158 1.400631 3.017707 5.148280 4.905486 2.400627 0.000000 5.357332 2.960931 2.432660 6.557143 6.711787 3.854655 4.640573 4.585961 2.440155 4.908255 5.305935 5.672607 1.399079 2.770253 0.000000 6.919006 5.070356 4.209297 8.479502 8.785046 3.825292 4.448301 4.948037 2.440875 4.366020 6.127623 5.733993 2.787481 1.390497 2.406358 0.000000 6.602213 4.179491 3.709105 7.916408 8.078438 4.344345 5.038315 5.195500 2.821400 5.157365 6.191710 6.075531 2.418540 2.406736 1.388369 1.393724 0.000000 3.208505 1.222217 1.379521 3.673636 3.698293 4.064497 4.543164 3.824517 3.618856 5.451960 3.609158 5.062037 2.484637 4.796426 3.054825 5.121157 4.396361 0.000000 2.465013 2.355823 2.415623 2.226623 2.280401 4.823209 5.250059 4.462182 4.748955 6.114190 3.713037 5.680362 3.772148 6.045611 4.473168 6.510712 5.834834 1.476249 0.000000 3.518829 2.965020 3.776983 2.150753 1.328131 6.153442 6.392099 5.382712 6.079554 7.481650 4.492332 6.375628 5.058472 7.333761 5.583899 7.710053 6.931185 2.595663 1.430192 0.000000 1.340301 3.667602 2.982959 1.338594 2.218307 4.870289 5.409220 4.855018 5.134572 5.937852 3.839081 6.160279 4.394016 6.514131 5.321419 7.175787 6.661123 2.599779 1.381169 2.192799 0.000000 4.957640 2.988475 4.583238 3.580645 2.453227 7.047836 7.139016 5.952318 6.764428 8.477027 5.271869 6.708693 5.647857 7.877424 5.881212 8.051568 7.139443 3.222558 2.624047 1.492214 3.657399 0.000000 2.923082 5.992629 5.480322 1.450974 2.452278 6.952056 7.365262 6.816347 7.490263 7.789464 5.476258 7.952532 6.877289 8.887823 7.825774 9.642579 9.166464 5.052693 3.645405 3.534771 2.516132 4.878206 0.000000 3.163780 4.457827 2.486400 5.105319 5.906857 1.092793 2.144081 2.776777 2.148761 2.121964 2.855905 4.248686 2.671472 3.410579 4.063813 4.583874 4.843181 3.548716 4.036197 5.378563 3.886474 6.425213 5.886701 0.000000 6.014356 5.551831 4.461345 7.530316 8.012351 2.151741 1.096300 2.166238 2.704148 2.821560 3.474551 2.626511 3.824805 2.891534 4.770742 4.057000 4.865984 5.240106 6.121508 7.251488 6.403173 7.868366 8.436202 3.036464 0.000000 5.181811 5.902969 4.572486 6.711139 7.373642 2.166937 1.098111 2.159633 3.461466 2.656307 2.695025 2.861168 4.437599 4.139895 5.672693 5.438537 6.092284 5.304822 5.783430 6.878789 5.719917 7.733067 7.384568 2.523480 1.756758 0.000000 4.790303 3.197563 2.906303 5.706860 5.869345 2.746226 2.152172 1.095837 2.714311 4.227216 2.147943 2.139031 2.781125 3.561550 3.655048 4.279521 4.315232 3.090010 4.004082 4.939862 4.665779 5.360690 6.864738 2.930333 2.579065 3.048275 0.000000 5.012802 6.803362 4.802634 7.111008 8.076258 2.172629 2.804693 4.176061 3.488667 1.093555 4.469292 5.230479 4.597791 4.072529 5.844972 5.438120 6.197655 5.948695 6.388078 7.701505 6.013038 8.795500 7.577987 2.407888 3.251037 2.478657 4.690907 0.000000 4.989412 6.395459 4.239248 7.226085 8.153648 2.186448 3.498965 4.777017 2.765839 1.093004 5.235327 6.008974 3.782963 3.186667 4.828244 4.376516 5.077511 5.574727 6.227259 7.640993 5.990465 8.684362 7.831013 2.514486 3.790126 3.699896 4.902226 1.772765 0.000000 6.085214 6.804042 4.967888 8.145816 8.947276 2.192979 2.775073 4.277907 2.891023 1.093131 5.107497 5.152236 4.256114 2.852707 5.234457 4.170687 5.204112 6.185216 6.984010 8.335472 6.923603 9.230200 8.833383 3.050434 2.622437 2.908978 4.568351 1.761196 1.767007 0.000000 4.193771 3.853769 3.877223 4.339252 4.429861 4.180142 3.497883 2.181328 4.715672 5.525596 1.093334 2.789094 4.564009 5.836122 5.571540 6.653056 6.534380 3.495616 3.445316 3.906997 3.779090 4.497926 5.306158 3.764038 4.317916 3.735063 2.466741 5.547677 6.213171 6.125759 0.000000 2.822574 3.912596 2.914008 3.827392 4.414656 2.922393 2.781767 2.194352 3.721670 4.140005 1.091788 3.485213 3.708060 5.013397 4.972254 6.008617 5.988820 3.081286 3.030054 4.006763 2.928245 5.025991 4.681661 2.212241 3.830304 2.959586 2.538984 4.111093 4.698980 4.934718 1.759639 0.000000 4.382224 5.248053 4.552561 5.084718 5.562891 3.717645 2.841972 2.176625 4.764511 4.709403 1.095922 2.749037 5.077150 5.829744 6.304983 6.922478 7.125845 4.651446 4.590741 5.283297 4.476032 6.120325 5.713973 3.352821 3.746887 2.550773 3.063841 4.437039 5.533926 5.281526 1.770634 1.766437 0.000000 6.996972 5.427503 5.335500 7.852150 7.961848 4.139620 2.784450 2.182961 4.344279 5.180492 3.479158 1.093836 4.907346 4.560225 5.567533 5.260618 5.723595 5.528638 6.358429 7.109105 6.942542 7.338799 8.886696 4.696435 2.440547 3.279714 2.473580 5.497703 6.119396 5.061666 3.774329 4.341968 3.776923 0.000000 6.604826 6.054905 5.719733 7.378761 7.618877 4.291904 2.776834 2.179968 5.031008 5.197346 2.805274 1.096118 5.643769 5.555276 6.598826 6.518605 6.987132 5.886576 6.345457 7.028484 6.633768 7.469050 8.193232 4.587884 2.896056 2.680340 3.061221 5.157067 6.223193 5.251395 3.200706 3.798326 2.587543 1.770263 0.000000 6.482555 4.931826 5.253672 6.849709 6.789723 4.762634 3.486107 2.181783 5.077922 6.015635 2.740039 1.093890 5.273695 5.675060 6.002695 6.355734 6.501038 5.054310 5.569930 6.033428 6.172268 6.178394 7.867548 4.939875 3.668731 3.835580 2.500854 6.185767 6.911772 6.179406 2.562036 3.766748 3.041846 1.768601 1.768818 0.000000 6.698186 5.973983 4.592517 8.533055 9.068401 2.711226 3.195757 4.266387 2.147813 2.741634 5.487962 5.006767 3.385872 1.083743 3.853886 2.136567 3.382927 5.709221 6.877743 8.179933 7.230995 8.777326 9.505060 3.741989 2.631145 3.937918 4.076060 3.743021 3.048650 2.201766 6.283990 5.438619 6.000530 4.577091 5.485872 5.905746 0.000000 5.418834 2.540151 2.631154 6.306530 6.304276 4.713597 5.470019 5.196324 3.409734 5.832377 5.721977 6.270559 2.141999 3.850999 1.080902 3.391739 2.151375 2.835199 4.188803 5.129878 5.174212 5.275952 7.628377 4.738599 5.694870 6.483827 4.201223 6.712882 5.705488 6.246347 5.813030 5.340487 6.775946 6.244147 7.241383 6.440430 4.934649 0.000000 2.181854 3.159683 1.007039 3.915813 4.595172 2.726630 3.741391 3.719306 2.684724 3.803604 3.509687 5.232830 2.078347 4.037386 3.250251 4.752667 4.437844 2.050010 2.521103 3.951133 2.577744 5.015467 4.935616 1.969099 4.556234 4.332443 3.357444 4.235525 3.755743 4.708325 3.964049 2.620704 4.327469 5.707155 5.827579 5.608242 4.777795 3.518040 0.000000 7.977381 6.060977 5.293403 9.562404 9.857389 4.678099 5.187332 5.769115 3.416651 5.010275 7.045492 6.381286 3.871551 2.148066 3.391998 1.084112 2.155802 6.183666 7.586089 8.765452 8.258176 9.048640 10.720103 5.527244 4.614291 6.125507 5.156758 6.078662 5.016596 4.607012 7.584560 6.995757 7.787450 5.762087 7.122684 7.030455 2.455747 4.294041 5.820276 0.000000 7.480988 4.689831 4.574985 8.655298 8.708908 5.427931 6.075670 6.145522 3.905278 6.210800 7.144468 6.923270 3.398566 3.393317 2.143776 2.156551 1.083904 5.088681 6.528171 7.511937 7.446447 7.555799 9.944227 5.908829 5.847973 7.141210 5.209404 7.262713 6.083666 6.208544 7.397258 6.964691 8.108332 6.503555 7.876909 7.264024 4.281705 2.478135 5.356567 2.492621 0.000000 5.325961 2.800372 4.562253 4.192303 3.180484 7.257434 7.494181 6.396918 6.756597 8.671578 5.909981 7.213020 5.509244 7.777432 5.501640 7.778762 6.728597 3.230323 2.949102 2.138157 4.098472 1.091949 5.518256 6.697246 8.151261 8.194843 5.659465 9.103260 8.782364 9.396220 5.233210 5.604127 6.845748 7.723193 8.062127 6.740036 8.748578 4.741535 5.110732 8.746526 7.017756 0.000000 5.618075 4.076974 5.612677 3.863626 2.538358 8.021391 8.059997 6.829185 7.817318 9.432854 6.019747 7.498267 6.721945 8.951584 6.966513 9.141474 8.223445 4.272711 3.482211 2.122171 4.279600 1.090884 4.958168 7.348761 8.819934 8.581512 6.317963 9.684189 9.649403 10.212352 5.168572 5.802087 6.764589 8.182221 8.192306 6.885452 9.836081 6.335024 5.965731 10.136224 8.615367 1.785449 0.000000 5.317951 2.743981 4.570164 4.184108 3.172916 6.779034 6.666192 5.355362 6.490871 8.271364 4.809145 5.925015 5.470935 7.528554 5.700134 7.701228 6.862603 3.217283 2.951893 2.136682 4.094788 1.091748 5.506924 6.278689 7.315317 7.286945 4.752319 8.609345 8.595819 8.934899 3.941590 4.780307 5.670570 6.516344 6.718703 5.299989 8.387845 5.197726 5.108118 8.658440 7.288346 1.747762 1.786620 0.000000 3.666879 6.481786 6.127497 2.086326 2.746322 7.385760 7.591790 6.940139 8.036323 8.248909 5.491482 7.919948 7.502131 9.434779 8.496145 10.244101 9.820350 5.621296 4.210284 3.913635 3.207370 5.127462 1.090740 6.348400 8.668535 7.514316 7.098490 7.950642 8.411700 9.260455 5.225134 4.857245 5.577436 8.918219 8.064511 7.756240 10.000626 8.333649 5.619507 11.314927 10.620924 5.922159 5.071183 5.642917 0.000000 3.657826 6.514209 6.118133 2.088157 2.759507 7.825441 8.334542 7.784703 8.250981 8.643487 6.490153 8.942930 7.528308 9.633997 8.363306 10.302562 9.727102 5.631385 4.208947 3.922704 3.200695 5.143158 1.090907 6.758162 9.392260 8.403519 7.747348 8.475714 8.590174 9.702066 6.275162 5.676108 6.782059 9.852567 9.232222 8.825605 10.304708 8.055922 5.612965 11.383000 10.437458 5.669565 5.089138 5.927829 1.781036 0.000000 2.503059 6.300949 5.381802 2.075463 3.335171 6.518314 7.041758 6.714500 7.180772 7.175143 5.416096 7.932978 6.716034 8.568318 7.765408 9.415024 9.056835 5.231589 3.970474 4.217780 2.639882 5.655523 1.089059 5.428834 8.124288 6.975729 6.849438 6.884755 7.160806 8.243525 5.463766 4.523794 5.568453 8.849253 8.103004 7.994718 9.108826 7.685810 4.672034 10.475439 9.893636 6.236374 5.873485 6.221309 1.782525 1.782709 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:-1.8934,-.9919,-1.8556;-.561,2.072,1.027;.2015,.7967,-.7149;-3.872,-.5165,-.7352;-4.3458,.2946,.2567;2.1744,-1.3912,-.7556;2.3016,-2.049,.64;1.3131,-1.5407,1.7058;2.5475,.086,-.6819;3.0018,-2.162,-1.7985;-.1134,-2.0449,1.4445;1.7752,-1.9573,3.1082;1.5849,1.111,-.6166;3.895,.4585,-.5977;1.9709,2.4468,-.4616;4.2841,1.784,-.4395;3.3147,2.7827,-.3666;-.7763,1.2556,.1432;-2.1228,.6877,-.066;-3.3078,1.0159,.6644;-2.5671,-.2924,-.9318;-3.4578,2.0182,1.7597;-4.746,-1.454,-1.4154;1.1302,-1.4831,-1.0643;3.328,-1.89,.9909;2.1762,-3.1345,.5315;1.3024,-.4455,1.6707;2.6165,-3.1796,-1.9073;2.9629,-1.6732,-2.7753;4.0517,-2.2416,-1.505;-.8211,-1.6047,2.1522;-.4614,-1.7951,.4402;-.1614,-3.1344,1.5522;2.7611,-1.5438,3.3394;1.8406,-3.0485,3.1893;1.0764,-1.6075,3.8737;4.658,-.3101,-.6392;1.2061,3.2082,-.4009;-.0503,.0651,-1.3595;5.3365,2.0347,-.3704;3.6021,3.8202,-.2406;-3.1698,3.0133,1.4147;-4.4936,2.0318,2.1016;-2.7948,1.7785,2.5934;-5.1722,-2.1475,-.6895;-5.5499,-.9107,-1.9141;-4.163,-2.0052,-2.1518; 0.3839063 0.1706089 0.1550616 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= 1.37D-06 NBF= 650 NBsUse= 647 1.00D-06 EigRej= 7.98D-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= 670 669 669 670 670 MxSgAt= 47 MxSgA2= 47. 1 Closed 1 1 1 -1040.03556184440 -1040.03556184447 -0.000000000068 -1040.03556184 2 1.035610100048e+03 -6.463347271358e+03 2.367756083120e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3773949348 LenY= 3773495746 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 4.8044 258.07 0.2991 0.000 85 86 0.69022 -1039.85900420 2 Singlet-A 4.8665 254.77 0.0036 0.000 81 86 0.29285 84 86 0.49287 85 88 -0.36797 3 Singlet-A 5.0131 247.32 0.0138 0.000 81 86 0.49681 82 86 0.15621 84 89 0.14228 84 91 0.11353 85 88 0.40382 4 Singlet-A 5.2811 234.77 0.0018 0.000 85 87 0.68108 5 Singlet-A 5.5439 223.64 0.0349 0.000 81 86 0.23619 82 86 0.11777 84 86 -0.38654 84 88 -0.10988 84 89 -0.14689 85 88 -0.23063 85 89 0.39665 6 Singlet-A 5.5586 223.05 0.0351 0.000 81 86 -0.19152 83 86 -0.15868 84 86 0.29168 84 88 -0.15600 84 89 0.12943 85 88 0.19920 85 89 0.49768 7 Singlet-A 5.6608 219.02 0.0436 0.000 82 86 -0.17451 82 91 -0.10900 83 86 0.61708 85 89 0.17109 85 91 0.11858 8 Singlet-A 5.7917 214.07 0.0131 0.000 85 90 0.62533 85 92 -0.19396 85 93 0.16914 9 Singlet-A 5.8194 213.05 0.1965 0.000 81 86 -0.16444 82 86 0.48894 83 86 0.17841 84 87 -0.27759 84 88 0.20472 85 90 -0.10462 85 91 -0.15019 10 Singlet-A 5.8534 211.82 0.0457 0.000 82 86 0.19456 84 87 0.60272 84 88 0.17439 84 90 0.10813 85 91 -0.11225 PT52052.400S 2021-12-23T08:14:45.000 -24.74698 -19.09248 -14.41629 -14.34949 -14.34254 -10.31658 -10.28835 -10.23594 -10.21919 -10.21870 -10.19404 -10.18755 -10.18595 -10.17433 -10.17342 -10.17290 -10.17203 -10.16991 -10.16698 -10.16607 -10.16390 -10.15653 -10.15356 -1.28838 -1.07652 -1.04761 -0.94412 -0.87626 -0.85931 -0.82283 -0.81756 -0.78448 -0.75935 -0.74818 -0.73517 -0.70673 -0.68426 -0.68195 -0.65235 -0.63734 -0.63308 -0.61188 -0.58914 -0.58115 -0.56596 -0.55793 -0.54227 -0.53720 -0.51367 -0.50191 -0.48555 -0.48165 -0.47212 -0.46783 -0.46454 -0.44650 -0.44384 -0.44056 -0.43885 -0.43185 -0.42516 -0.42198 -0.41283 -0.40393 -0.40239 -0.39771 -0.39183 -0.38627 -0.38397 -0.38196 -0.37543 -0.36526 -0.36286 -0.34548 -0.33973 -0.32448 -0.31942 -0.31720 -0.31035 -0.29891 -0.27054 -0.26743 -0.26639 -0.24938 -0.23208 -0.03366 -0.01584 -0.01501 -0.00719 0.00323 0.00626 0.01055 0.01366 0.01498 0.02492 0.02879 0.03270 0.03493 0.04024 0.04392 0.04580 0.04717 0.05038 0.05858 0.05936 0.06370 0.06702 0.07114 0.07352 0.07589 0.07895 0.07989 0.08713 0.08904 0.09240 0.09622 0.09758 0.10330 0.10494 0.10751 0.11227 0.11383 0.11851 0.12350 0.12484 0.12653 0.13048 0.13201 0.13405 0.13943 0.14617 0.14805 0.14976 0.15216 0.15520 0.15820 0.16153 0.16488 0.16973 0.17113 0.17200 0.17396 0.17659 0.18060 0.18233 0.18623 0.19083 0.19207 0.19659 0.19724 0.19833 0.20122 0.20613 0.20979 0.21131 0.21343 0.21446 0.21552 0.21723 0.22098 0.22211 0.22466 0.23039 0.23345 0.23523 0.23754 0.23869 0.24131 0.24432 0.24707 0.24828 0.25039 0.25541 0.25715 0.25936 0.26331 0.26524 0.26723 0.26874 0.27128 0.27437 0.27866 0.28132 0.28737 0.28841 0.28918 0.29603 0.30209 0.30527 0.30850 0.31324 0.32187 0.32366 0.32811 0.32899 0.33226 0.33453 0.33772 0.34013 0.34748 0.34823 0.35521 0.35674 0.35875 0.36630 0.36838 0.36950 0.37601 0.37868 0.38331 0.39025 0.39322 0.39953 0.40356 0.40600 0.41424 0.41688 0.42605 0.43300 0.43583 0.44370 0.44830 0.44925 0.45517 0.46508 0.47383 0.47691 0.48651 0.49007 0.49464 0.50553 0.51334 0.51836 0.52551 0.53286 0.53954 0.54381 0.54486 0.55232 0.55846 0.55999 0.57470 0.57855 0.58142 0.58528 0.58944 0.59327 0.60055 0.60676 0.61103 0.61481 0.62540 0.63013 0.63583 0.64103 0.64561 0.64882 0.65192 0.65335 0.65573 0.66677 0.67471 0.67770 0.68615 0.68950 0.69355 0.69961 0.70073 0.70536 0.70832 0.71231 0.71723 0.72043 0.72669 0.73302 0.73666 0.74087 0.74785 0.75265 0.75560 0.75773 0.76299 0.76723 0.77344 0.77600 0.77703 0.78376 0.79645 0.79859 0.79941 0.81164 0.81259 0.82221 0.82759 0.83165 0.83821 0.84008 0.84978 0.85610 0.85852 0.86313 0.87400 0.88722 0.89591 0.90090 0.91310 0.92376 0.92697 0.93962 0.94557 0.94677 0.95885 0.96358 0.97456 0.98416 0.98591 0.99452 1.00945 1.01769 1.02876 1.03887 1.05137 1.06027 1.06619 1.06951 1.07213 1.07793 1.08682 1.08882 1.09846 1.11033 1.11866 1.12982 1.13965 1.14896 1.15329 1.15970 1.17422 1.17808 1.19378 1.19635 1.22287 1.24066 1.24801 1.26185 1.27477 1.28291 1.29890 1.31027 1.31655 1.32067 1.33532 1.34799 1.35740 1.36815 1.39183 1.40289 1.41678 1.42911 1.43738 1.43853 1.46035 1.46349 1.47000 1.47362 1.47924 1.48244 1.48713 1.49074 1.50042 1.50798 1.51264 1.51891 1.52381 1.53043 1.53648 1.54675 1.55384 1.55550 1.55934 1.56500 1.57033 1.57467 1.57646 1.58495 1.59164 1.59351 1.60711 1.61268 1.61589 1.62061 1.62820 1.63054 1.63237 1.64167 1.65383 1.65778 1.66697 1.67098 1.67733 1.68105 1.69315 1.69924 1.70577 1.71190 1.72920 1.73079 1.73577 1.74975 1.75190 1.76558 1.76837 1.77493 1.78075 1.78788 1.79414 1.80110 1.80799 1.81658 1.81816 1.83136 1.85331 1.85676 1.87024 1.87691 1.89047 1.89741 1.90561 1.91259 1.91880 1.93001 1.94468 1.95612 1.96748 1.97142 1.97275 1.98710 1.99324 1.99683 1.99998 2.00889 2.01821 2.04023 2.04312 2.04873 2.05820 2.06588 2.07496 2.08199 2.09472 2.10011 2.11896 2.12387 2.13537 2.14372 2.15632 2.16467 2.17397 2.17858 2.18595 2.19319 2.20403 2.21555 2.23429 2.24322 2.25464 2.27461 2.30258 2.31304 2.31834 2.34974 2.35859 2.37342 2.39305 2.39739 2.40823 2.42277 2.43238 2.43598 2.44160 2.44865 2.45401 2.46592 2.47939 2.48752 2.49243 2.50551 2.50737 2.51517 2.51907 2.52944 2.53485 2.53995 2.54572 2.55356 2.56381 2.56905 2.57378 2.58155 2.59087 2.60535 2.60759 2.61408 2.61500 2.62825 2.63341 2.63548 2.65582 2.66743 2.69041 2.69157 2.70844 2.71216 2.71924 2.72119 2.73020 2.73679 2.74727 2.75409 2.76032 2.76579 2.76951 2.78016 2.78989 2.79790 2.80518 2.82484 2.82770 2.84791 2.85821 2.86714 2.87495 2.88475 2.89338 2.89842 2.90552 2.91806 2.92420 2.93758 2.94811 2.95845 2.95932 2.97499 2.98367 2.99130 3.01205 3.01949 3.02874 3.03710 3.04381 3.06116 3.08517 3.09882 3.13825 3.16936 3.18129 3.20071 3.20952 3.22297 3.24034 3.25121 3.28339 3.33867 3.37203 3.37854 3.39146 3.39886 3.41729 3.43943 3.46003 3.48904 3.52472 3.55146 3.58333 3.59626 3.65171 3.70197 3.71287 3.73979 3.74742 3.75367 3.77992 3.78970 3.79488 3.79626 3.80737 3.81835 3.83646 3.84508 3.85455 3.87397 3.87765 3.93106 3.93291 3.94695 3.96978 3.98781 4.01313 4.04585 4.05133 4.07202 4.09720 4.13069 4.13907 4.20018 4.25052 4.26684 4.31516 4.36182 4.39781 4.40700 4.58748 4.83826 4.86225 4.90130 5.02530 5.11243 5.15856 5.34677 5.42706 5.85425 6.31824 6.47745 6.76918 23.61955 23.68468 23.83381 23.87053 23.90543 23.91233 23.92240 23.94453 23.96556 23.97545 23.97960 23.99006 23.99255 24.00689 24.07442 24.08181 24.10674 24.19964 35.51584 35.57998 35.66011 50.08164 66.78363 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 -0.175335 -0.273545 -0.006828 0.072240 -0.122527 0.312927 -0.553528 0.168879 0.681796 -0.530310 -0.608293 -0.503357 0.344274 -0.388158 -0.129320 -0.475116 -0.144214 -0.536146 1.272497 -0.611043 -0.437314 -0.606707 -0.239646 0.067020 0.137256 0.133883 0.164645 0.138655 0.145675 0.144119 0.151525 0.088956 0.138579 0.140355 0.140749 0.138335 0.113738 0.138262 0.243521 0.121717 0.124655 0.169161 0.152621 0.171455 0.183848 0.179472 0.160569 -0.00000 -0.7874 -3.1571 -2.6653 4.2061 -130.5233 -137.4741 -141.0274 6.5903 7.6563 1.1890 5.8183 -1.1325 -4.6858 6.5903 7.6563 1.1890 -13.9221 0.8185 -12.9894 -16.4627 -28.5820 -40.2655 -37.8335 -9.9342 -12.7741 -10.6507 -6583.9280 -2352.0253 -1591.0415 240.5038 248.8439 84.6860 26.7867 53.2045 53.5349 -1421.6109 -1373.5573 -699.6475 91.7070 21.6096 -3.7742 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2021-12-23T00:00:00.000 0 Electronic spectrum penfluten CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.0355618 RMSD=5.976e-09 PG=C01 [X(C18H24F1N3O1)] 0 -1.8331106071 1.1324457504 1.7953122456 0 -0.5492196582 -2.0074822603 -1.0267888791 0 0.2220556158 -0.7382801008 0.7156797914 0 -3.8046196734 0.7104813753 0.6415571045 0 -4.286182631 -0.0958816863 -0.3504535118 0 2.2662645667 1.3828568225 0.7710604389 0 2.4423489598 2.0197237142 -0.6288773169 0 1.4580593546 1.5324488636 -1.7082769317 0 2.5907942333 -0.1067645776 0.7209053345 0 3.0988524181 2.137630519 1.8214480323 0 0.0445414351 2.0869689836 -1.4805644597 0 1.9607809496 1.9170105619 -3.1058582671 0 1.5957216579 -1.0997355499 0.6480184191 0 3.9264521585 -0.5249868186 0.667280938 0 1.9395367477 -2.4493979621 0.5152603676 0 4.2736859406 -1.8645474182 0.5313058699 0 3.2728281898 -2.831080996 0.4502969919 0 -0.7539064959 -1.1741882792 -0.1564216857 0 -2.0843231053 -0.5592604409 0.0201183089 0 -3.2653832804 -0.8561304332 -0.7298248079 0 -2.5119578529 0.4451713602 0.8662114838 0 -3.4278816246 -1.8654760894 -1.8168015497 0 -4.6595196448 1.684423945 1.2941739558 0 1.2199566141 1.5131763132 1.0582055937 0 3.4693603017 1.8225436489 -0.9578767245 0 2.351499522 3.1100183503 -0.5347975645 0 1.4098580723 0.4386766641 -1.661397439 0 2.7459833652 3.168758434 1.9115612552 0 3.0247983482 1.6618039627 2.8026530532 0 4.1563778345 2.1786730268 1.5477879882 0 -0.663806225 1.6624960729 -2.1971163381 0 -0.3309076312 1.8606543392 -0.4806541136 0 0.0352725 3.17619506 -1.6011736448 0 2.9365430921 1.4681894827 -3.3130428496 0 2.0643651568 3.004358119 -3.1976180755 0 1.2654736333 1.5818598021 -3.8809820276 0 4.7138952747 0.21806137 0.715351606 0 1.1508396495 -3.1854424662 0.4478544513 0 -0.0173304905 0.0088368416 1.3470572898 0 5.3182591637 -2.151048841 0.4856658889 0 3.5275639432 -3.8789798717 0.3413651409 0 -3.180192935 -2.8656395317 -1.4553102106 0 -4.456831606 -1.8484521875 -2.1787409002 0 -2.7413013362 -1.6577677101 -2.6398317325 0 -5.0481521553 2.3833341552 0.5524169738 0 -5.4906783086 1.1741219582 1.7828911826 0 -4.0725636697 2.2243849016 2.0357771576 Gaussian 16 23-Dec-2021 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 geom=checkguess=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:-1.8331,1.1324,1.7953;-.5492,-2.0075,-1.0268;.2221,-.7383,.7157;-3.8046,.7105,.6416;-4.2862,-.0959,-.3505;2.2663,1.3829,.7711;2.4423,2.0197,-.6289;1.4581,1.5324,-1.7083;2.5908,-.1068,.7209;3.0989,2.1376,1.8214;.0445,2.087,-1.4806;1.9608,1.917,-3.1059;1.5957,-1.0997,.648;3.9265,-.525,.6673;1.9395,-2.4494,.5153;4.2737,-1.8645,.5313;3.2728,-2.8311,.4503;-.7539,-1.1742,-.1564;-2.0843,-.5593,.0201;-3.2654,-.8561,-.7298;-2.512,.4452,.8662;-3.4279,-1.8655,-1.8168;-4.6595,1.6844,1.2942;1.22,1.5132,1.0582;3.4694,1.8225,-.9579;2.3515,3.11,-.5348;1.4099,.4387,-1.6614;2.746,3.1688,1.9116;3.0248,1.6618,2.8027;4.1564,2.1787,1.5478;-.6638,1.6625,-2.1971;-.3309,1.8607,-.4807;.0353,3.1762,-1.6012;2.9365,1.4682,-3.313;2.0644,3.0044,-3.1976;1.2655,1.5819,-3.881;4.7139,.2181,.7154;1.1508,-3.1854,.4479;-.0173,.0088,1.3471;5.3183,-2.151,.4857;3.5276,-3.879,.3414;-3.1802,-2.8656,-1.4553;-4.4568,-1.8485,-2.1787;-2.7413,-1.6578,-2.6398;-5.0482,2.3833,.5524;-5.4907,1.1741,1.7829;-4.0726,2.2244,2.0358; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/gas/CONF5 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point penfluten CONF5 gas 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 2019.9986519285 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 -0.0531255826 0.000000 4.412684 0.000000 2.981431 2.289528 0.000000 2.322941 4.557229 4.280014 0.000000 3.482910 4.251651 4.676914 1.366093 0.000000 4.232809 4.759581 2.946367 6.109378 6.810215 0.000000 4.994348 5.032515 3.787363 6.507898 7.058785 1.548041 0.000000 4.823582 4.126101 3.543936 5.821782 6.123027 2.612027 1.539924 0.000000 4.718149 4.065323 2.451482 6.447907 6.959938 1.525387 2.523074 3.141820 0.000000 5.033422 6.213119 4.215394 7.147505 8.015265 1.538246 2.539487 3.939214 2.550809 0.000000 3.894619 4.162090 3.582880 4.605883 4.979675 3.240624 2.545461 1.535376 4.017753 4.498296 0.000000 6.247450 5.101399 4.967684 6.981309 7.118184 3.925448 2.525449 1.534226 4.374552 5.061840 2.518420 0.000000 4.249213 2.868755 1.422036 5.695666 6.049915 2.574496 3.475380 3.535459 1.407648 3.757243 4.134261 4.829660 0.000000 6.098533 5.009921 3.710848 7.829209 8.286573 2.531178 3.218406 3.996158 1.400631 3.017707 5.148280 4.905486 2.400627 0.000000 5.357332 2.960931 2.432660 6.557143 6.711787 3.854655 4.640573 4.585961 2.440155 4.908255 5.305935 5.672607 1.399079 2.770253 0.000000 6.919006 5.070356 4.209297 8.479502 8.785046 3.825292 4.448301 4.948037 2.440875 4.366020 6.127623 5.733993 2.787481 1.390497 2.406358 0.000000 6.602213 4.179491 3.709105 7.916408 8.078438 4.344345 5.038315 5.195500 2.821400 5.157365 6.191710 6.075531 2.418540 2.406736 1.388369 1.393724 0.000000 3.208505 1.222217 1.379521 3.673636 3.698293 4.064497 4.543164 3.824517 3.618856 5.451960 3.609158 5.062037 2.484637 4.796426 3.054825 5.121157 4.396361 0.000000 2.465013 2.355823 2.415623 2.226623 2.280401 4.823209 5.250059 4.462182 4.748955 6.114190 3.713037 5.680362 3.772148 6.045611 4.473168 6.510712 5.834834 1.476249 0.000000 3.518829 2.965020 3.776983 2.150753 1.328131 6.153442 6.392099 5.382712 6.079554 7.481650 4.492332 6.375628 5.058472 7.333761 5.583899 7.710053 6.931185 2.595663 1.430192 0.000000 1.340301 3.667602 2.982959 1.338594 2.218307 4.870289 5.409220 4.855018 5.134572 5.937852 3.839081 6.160279 4.394016 6.514131 5.321419 7.175787 6.661123 2.599779 1.381169 2.192799 0.000000 4.957640 2.988475 4.583238 3.580645 2.453227 7.047836 7.139016 5.952318 6.764428 8.477027 5.271869 6.708693 5.647857 7.877424 5.881212 8.051568 7.139443 3.222558 2.624047 1.492214 3.657399 0.000000 2.923082 5.992629 5.480322 1.450974 2.452278 6.952056 7.365262 6.816347 7.490263 7.789464 5.476258 7.952532 6.877289 8.887823 7.825774 9.642579 9.166464 5.052693 3.645405 3.534771 2.516132 4.878206 0.000000 3.163780 4.457827 2.486400 5.105319 5.906857 1.092793 2.144081 2.776777 2.148761 2.121964 2.855905 4.248686 2.671472 3.410579 4.063813 4.583874 4.843181 3.548716 4.036197 5.378563 3.886474 6.425213 5.886701 0.000000 6.014356 5.551831 4.461345 7.530316 8.012351 2.151741 1.096300 2.166238 2.704148 2.821560 3.474551 2.626511 3.824805 2.891534 4.770742 4.057000 4.865984 5.240106 6.121508 7.251488 6.403173 7.868366 8.436202 3.036464 0.000000 5.181811 5.902969 4.572486 6.711139 7.373642 2.166937 1.098111 2.159633 3.461466 2.656307 2.695025 2.861168 4.437599 4.139895 5.672693 5.438537 6.092284 5.304822 5.783430 6.878789 5.719917 7.733067 7.384568 2.523480 1.756758 0.000000 4.790303 3.197563 2.906303 5.706860 5.869345 2.746226 2.152172 1.095837 2.714311 4.227216 2.147943 2.139031 2.781125 3.561550 3.655048 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4.564009 5.836122 5.571540 6.653056 6.534380 3.495616 3.445316 3.906997 3.779090 4.497926 5.306158 3.764038 4.317916 3.735063 2.466741 5.547677 6.213171 6.125759 0.000000 2.822574 3.912596 2.914008 3.827392 4.414656 2.922393 2.781767 2.194352 3.721670 4.140005 1.091788 3.485213 3.708060 5.013397 4.972254 6.008617 5.988820 3.081286 3.030054 4.006763 2.928245 5.025991 4.681661 2.212241 3.830304 2.959586 2.538984 4.111093 4.698980 4.934718 1.759639 0.000000 4.382224 5.248053 4.552561 5.084718 5.562891 3.717645 2.841972 2.176625 4.764511 4.709403 1.095922 2.749037 5.077150 5.829744 6.304983 6.922478 7.125845 4.651446 4.590741 5.283297 4.476032 6.120325 5.713973 3.352821 3.746887 2.550773 3.063841 4.437039 5.533926 5.281526 1.770634 1.766437 0.000000 6.996972 5.427503 5.335500 7.852150 7.961848 4.139620 2.784450 2.182961 4.344279 5.180492 3.479158 1.093836 4.907346 4.560225 5.567533 5.260618 5.723595 5.528638 6.358429 7.109105 6.942542 7.338799 8.886696 4.696435 2.440547 3.279714 2.473580 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5.922159 5.071183 5.642917 0.000000 3.657826 6.514209 6.118133 2.088157 2.759507 7.825441 8.334542 7.784703 8.250981 8.643487 6.490153 8.942930 7.528308 9.633997 8.363306 10.302562 9.727102 5.631385 4.208947 3.922704 3.200695 5.143158 1.090907 6.758162 9.392260 8.403519 7.747348 8.475714 8.590174 9.702066 6.275162 5.676108 6.782059 9.852567 9.232222 8.825605 10.304708 8.055922 5.612965 11.383000 10.437458 5.669565 5.089138 5.927829 1.781036 0.000000 2.503059 6.300949 5.381802 2.075463 3.335171 6.518314 7.041758 6.714500 7.180772 7.175143 5.416096 7.932978 6.716034 8.568318 7.765408 9.415024 9.056835 5.231589 3.970474 4.217780 2.639882 5.655523 1.089059 5.428834 8.124288 6.975729 6.849438 6.884755 7.160806 8.243525 5.463766 4.523794 5.568453 8.849253 8.103004 7.994718 9.108826 7.685810 4.672034 10.475439 9.893636 6.236374 5.873485 6.221309 1.782525 1.782709 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:-1.8934,-.9919,-1.8556;-.561,2.072,1.027;.2015,.7967,-.7149;-3.872,-.5165,-.7352;-4.3458,.2946,.2567;2.1744,-1.3912,-.7556;2.3016,-2.049,.64;1.3131,-1.5407,1.7058;2.5475,.086,-.6819;3.0018,-2.162,-1.7985;-.1134,-2.0449,1.4445;1.7752,-1.9573,3.1082;1.5849,1.111,-.6166;3.895,.4585,-.5977;1.9709,2.4468,-.4616;4.2841,1.784,-.4395;3.3147,2.7827,-.3666;-.7763,1.2556,.1432;-2.1228,.6877,-.066;-3.3078,1.0159,.6644;-2.5671,-.2924,-.9318;-3.4578,2.0182,1.7597;-4.746,-1.454,-1.4154;1.1302,-1.4831,-1.0643;3.328,-1.89,.9909;2.1762,-3.1345,.5315;1.3024,-.4455,1.6707;2.6165,-3.1796,-1.9073;2.9629,-1.6732,-2.7753;4.0517,-2.2416,-1.505;-.8211,-1.6047,2.1522;-.4614,-1.7951,.4402;-.1614,-3.1344,1.5522;2.7611,-1.5438,3.3394;1.8406,-3.0485,3.1893;1.0764,-1.6075,3.8737;4.658,-.3101,-.6392;1.2061,3.2082,-.4009;-.0503,.0651,-1.3595;5.3365,2.0347,-.3704;3.6021,3.8202,-.2406;-3.1698,3.0133,1.4147;-4.4936,2.0318,2.1016;-2.7948,1.7785,2.5934;-5.1722,-2.1475,-.6895;-5.5499,-.9107,-1.9141;-4.163,-2.0052,-2.1518; 0.3839063 0.1706089 0.1550616 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= 1.29D-06 NBF= 1113 NBsUse= 1108 1.00D-06 EigRej= 8.51D-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 -1040.04189490203 -1040.10512683955 -0.063231937514 -1040.10504721027 0.000079629279 -1040.10537582931 -0.000328619038 -1040.10543601157 -0.000060182265 -1040.10544228649 -0.000006274923 -1040.10544302914 -0.000000742644 -1040.10544307591 -0.000000046771 -1040.10544308397 -0.000000008057 -1040.10544308387 0.000000000098 -1040.10544308419 -0.000000000322 -1040.10544308417 0.000000000019 -1040.10544308 12 1.035315249840e+03 -6.463429255835e+03 2.368063036566e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3771711932 LenY= 3770145680 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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1.51113 1.51643 1.52128 1.52766 1.52980 1.53355 1.54087 1.54533 1.54612 1.55839 1.56041 1.56283 1.57129 1.57653 1.57884 1.58790 1.59028 1.59868 1.60349 1.61051 1.61493 1.62578 1.63545 1.64080 1.64554 1.65572 1.65835 1.66636 1.67098 1.67514 1.67650 1.68538 1.69290 1.70127 1.70412 1.71435 1.72150 1.73244 1.73513 1.75285 1.75863 1.76794 1.77288 1.78306 1.79067 1.80066 1.80376 1.81746 1.82430 1.83536 1.84280 1.85247 1.85887 1.86940 1.87421 1.88318 1.89278 1.90896 1.91087 1.91355 1.93008 1.93376 1.93755 1.94784 1.95750 1.96410 1.96999 1.97772 1.98245 1.98283 1.99581 2.00113 2.01610 2.02091 2.02298 2.03239 2.04183 2.04812 2.04901 2.05310 2.05961 2.06048 2.07244 2.07632 2.08052 2.08630 2.09485 2.10280 2.11161 2.11832 2.13012 2.14045 2.14379 2.15707 2.16477 2.17797 2.18446 2.19205 2.19856 2.21353 2.21904 2.22609 2.23433 2.24418 2.24697 2.25991 2.27298 2.28813 2.29545 2.29943 2.31796 2.32139 2.34539 2.36110 2.36773 2.37433 2.37927 2.39472 2.40105 2.41161 2.41556 2.42155 2.43723 2.44425 2.44979 2.46401 2.47030 2.48228 2.48993 2.50453 2.51629 2.52297 2.54501 2.55004 2.55354 2.57011 2.57518 2.61883 2.64388 2.65430 2.66802 2.68233 2.69098 2.69950 2.70474 2.72556 2.73640 2.74407 2.76022 2.76899 2.77559 2.78882 2.79078 2.79431 2.80413 2.81092 2.81537 2.81968 2.82724 2.84073 2.84475 2.84812 2.85745 2.86544 2.87766 2.87982 2.88690 2.89174 2.89777 2.90408 2.90639 2.91221 2.92248 2.92465 2.92982 2.93117 2.94492 2.94587 2.94979 2.95723 2.96041 2.97210 2.97325 2.97860 2.99034 2.99237 3.00766 3.01335 3.01709 3.02403 3.03539 3.04558 3.05044 3.05495 3.06540 3.07575 3.08093 3.08830 3.09544 3.10514 3.11225 3.11395 3.13360 3.14918 3.15308 3.15982 3.17508 3.17593 3.18440 3.19181 3.19452 3.20804 3.20948 3.21596 3.21984 3.22808 3.22954 3.23254 3.24228 3.24898 3.25107 3.26328 3.27088 3.27321 3.28148 3.28768 3.29209 3.29492 3.30731 3.31122 3.31449 3.31589 3.32194 3.33305 3.33489 3.34480 3.35027 3.35761 3.36487 3.36856 3.37657 3.38832 3.39556 3.41017 3.41043 3.41569 3.42557 3.43057 3.43572 3.44386 3.44912 3.46359 3.46370 3.47786 3.48635 3.49191 3.49767 3.50241 3.51164 3.52311 3.52549 3.54246 3.55121 3.55978 3.56313 3.56717 3.58023 3.58305 3.59676 3.60484 3.61125 3.61773 3.63502 3.64363 3.65398 3.65885 3.66967 3.68538 3.69060 3.69388 3.70220 3.72227 3.72603 3.73604 3.74334 3.75525 3.77257 3.77753 3.78083 3.79704 3.79871 3.81167 3.81422 3.83094 3.84320 3.85059 3.85868 3.87926 3.89220 3.89937 3.90720 3.91401 3.92253 3.92569 3.93806 3.94301 3.94999 3.95843 3.97497 3.98786 3.99426 4.00498 4.01776 4.02313 4.03603 4.05095 4.05888 4.08133 4.08488 4.09399 4.10775 4.11743 4.13185 4.13947 4.15859 4.17304 4.18980 4.19606 4.20449 4.20654 4.22329 4.23187 4.23425 4.23890 4.24520 4.25690 4.26542 4.28203 4.28845 4.29498 4.29906 4.31405 4.32624 4.32996 4.33688 4.34381 4.35014 4.35279 4.36499 4.36932 4.37153 4.37532 4.37811 4.38014 4.38617 4.39189 4.39712 4.39757 4.40748 4.41551 4.42578 4.42775 4.43382 4.43693 4.45235 4.45289 4.45455 4.47833 4.48245 4.49091 4.49530 4.50058 4.50710 4.51387 4.52460 4.53973 4.54920 4.55733 4.55985 4.56690 4.58228 4.58466 4.59778 4.60321 4.61151 4.62571 4.63595 4.64910 4.65539 4.65996 4.67789 4.68996 4.69576 4.70134 4.70352 4.71342 4.72094 4.72365 4.73644 4.74150 4.75840 4.77499 4.78684 4.79334 4.80886 4.81878 4.83460 4.83792 4.84343 4.85742 4.86008 4.87337 4.88494 4.90572 4.91097 4.92997 4.95202 4.95990 4.97721 4.99657 5.00424 5.02303 5.02769 5.04319 5.08054 5.09242 5.13239 5.17528 5.18833 5.19678 5.20802 5.24224 5.28286 5.31929 5.36464 5.36985 5.39058 5.44232 5.45789 5.46419 5.49108 5.50741 5.55289 5.60208 5.60620 5.65089 5.68648 5.71868 5.73025 5.75008 5.76250 5.76878 5.80326 5.80890 5.81247 5.81664 5.82548 5.83592 5.84074 5.84880 5.85860 5.86416 5.89189 5.89998 5.93040 5.94756 5.98696 6.00559 6.08860 6.12142 6.16649 6.26729 6.34270 6.36967 6.40102 6.51546 6.58177 6.59725 6.62253 6.65863 6.74572 6.74871 6.82084 6.92247 6.94584 6.97153 7.01342 7.10734 7.16253 7.17014 7.18674 7.19034 7.20779 7.22910 7.23612 7.24081 7.26377 7.27310 7.28142 7.29388 7.30256 7.31689 7.32399 7.33447 7.33678 7.34834 7.35567 7.36239 7.36488 7.38821 7.41065 7.41953 7.42532 7.46197 7.46704 7.48459 7.49517 7.51036 7.52781 7.54140 7.57008 7.57770 7.59923 7.60163 7.63107 7.63464 7.65030 7.67976 7.70165 7.70661 7.71010 7.73672 7.74998 7.77149 7.78402 7.78893 7.81009 7.83639 7.86978 7.87880 7.88152 7.89797 7.91869 7.95828 7.96237 7.96750 7.98245 7.99942 8.00771 8.02015 8.03156 8.04517 8.07295 8.07718 8.09661 8.10131 8.15464 8.15953 8.21452 8.23181 8.25922 8.28136 8.29736 8.32276 8.36853 8.38614 8.39906 8.41483 8.45006 8.49060 8.49905 8.53146 8.61600 8.71950 8.75958 8.79223 8.88631 8.94539 9.39516 10.16674 10.45634 10.49067 10.49360 10.59072 10.67095 10.74492 10.78142 10.88704 10.97703 11.05467 11.25707 11.38864 11.44530 12.20738 14.46490 14.55877 14.71128 14.90514 15.13969 19.31223 19.37131 19.38560 19.47162 19.74139 24.10997 24.29909 24.37210 24.37357 24.41986 24.43548 24.46798 24.53478 24.54653 24.69791 24.97016 24.99499 25.14761 25.23506 25.36585 25.42459 25.50335 25.79647 36.16032 36.16434 36.21974 50.50323 67.02370 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 -0.515085 -0.760165 -0.638094 -0.577547 -0.648702 -0.019617 -0.217056 -0.313494 0.731012 -0.456544 -0.625937 -0.280322 0.273861 -0.316860 -0.057470 -0.458646 -0.208587 0.502433 0.737744 0.218882 0.397670 -0.368098 -0.063414 0.122571 0.140913 0.133066 0.186482 0.142906 0.140862 0.160276 0.155696 0.173987 0.146081 0.144049 0.143509 0.136437 0.129836 0.137481 0.251311 0.130826 0.131429 0.169260 0.146247 0.175848 0.153232 0.150189 0.161540 -0.00000 -0.8044 -3.1431 -2.6511 4.1899 -130.7743 -137.3935 -140.5407 6.3558 7.5508 1.1345 5.4619 -1.1574 -4.3045 6.3558 7.5508 1.1345 -16.4057 0.2979 -13.6490 -16.8881 -28.1532 -39.2985 -37.3006 -9.6273 -12.7026 -10.2247 -6589.3575 -2354.4253 -1588.9226 231.3448 243.5897 81.0205 26.5524 53.4080 53.0728 -1425.1810 -1372.8113 -698.1857 88.5397 22.1188 -2.8457 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS22 APULGAR 2021-12-23T00:00:00.000 0 Single Point penfluten CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1040.1054431 RMSD=2.901e-09 Dipole=-0.2947525,1.2585253,1.0229913 Quadrupole=3.9498828,-0.5158396,-3.4340432,-4.9620177,-5.3872925,0.9039679 PG=C01 [X(C18H24F1N3O1)] 0 -1.8331106071 1.1324457504 1.7953122456 0 -0.5492196582 -2.0074822603 -1.0267888791 0 0.2220556158 -0.7382801008 0.7156797914 0 -3.8046196734 0.7104813753 0.6415571045 0 -4.286182631 -0.0958816863 -0.3504535118 0 2.2662645667 1.3828568225 0.7710604389 0 2.4423489598 2.0197237142 -0.6288773169 0 1.4580593546 1.5324488636 -1.7082769317 0 2.5907942333 -0.1067645776 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