Gaussian 16 GINC-CIBELES2-320 APULGAR Optimization isopyrazam_syn CONF25 octanol EM64L-G16RevC.01 22-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 49 49 95 95 710 (5D, 7F) 6-311+G(d,p) 141 141 C1[X(C20H23F2N3O)] C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 336.23030639999973 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.6629,-.5275,-2.6909;2.9987,-2.2188,-1.3591;.8773,-.392,1.8222;.524,-.4739,-.4125;4.5706,1.2265,.739;4.7465,.5232,-.369;-3.3949,1.2669,.6504;-1.9829,.8029,1.0826;-4.0406,-.1103,.9365;-2.2697,.3337,2.5299;-3.6835,-.2886,2.4306;-1.8395,-.4416,.25;-3.116,-1.012,.1643;-3.5386,1.8204,-.7653;-.7722,-1.0374,-.3935;-3.3399,-2.1751,-.541;-2.7076,3.0878,-.9398;-5.0022,2.0992,-1.092;-.9962,-2.2102,-1.1232;-2.2601,-2.7698,-1.196;1.2826,-.2479,.6802;2.6614,.2126,.42;3.6046,-.0972,-.5842;3.3472,1.0667,1.2565;3.5185,-1.0214,-1.741;5.614,2.1009,1.2236;-3.7772,2.0206,1.3512;-1.1751,1.5276,1.0044;-5.1008,-.2261,.7147;-2.2603,1.1904,3.2062;-1.5167,-.3672,2.8835;-3.7104,-1.3353,2.7358;-4.4009,.2474,3.0548;-3.1711,1.077,-1.481;-4.3297,-2.6102,-.609;-1.641,2.9044,-.7998;-2.8321,3.504,-1.9416;-3.0059,3.86,-.2257;-5.1079,2.5188,-2.0945;-5.6112,1.1946,-1.0572;-5.4367,2.8164,-.3904;-.166,-2.6787,-1.6382;-2.4084,-3.6742,-1.772;.923,-.3049,-1.3222;3.0342,1.5669,2.1588;4.4897,-1.1835,-2.2091;5.6145,2.1025,2.3106;6.5725,1.7336,.8686;5.462,3.1171,.8626; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4017003/Gau-22298.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4017003/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/octanol #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization isopyrazam_syn CONF25 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3705 1.3601 1.2203 1.4135 1.3492 1.0077 1.3241 1.338 1.445 1.3172 1.5479 1.5477 1.5268 1.0979 1.5482 1.5042 1.088 1.5464 1.5048 1.0893 1.5479 1.0916 1.0878 1.0906 1.0916 1.4008 1.3814 1.3786 1.5256 1.5253 1.0954 1.3993 1.3959 1.0833 1.0912 1.092 1.0933 1.0919 1.0911 1.0933 1.3842 1.0836 1.0825 1.4768 1.412 1.3783 1.4832 1.0781 1.0902 1.0869 1.0861 1.0891 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 124.8503 116.234 118.7178 112.437 120.4099 127.0691 105.7643 93.5697 116.9649 110.1962 117.0458 110.3377 108.071 100.5373 100.3925 117.2307 106.5188 113.9909 116.1358 100.6539 100.4833 117.5808 106.5442 114.1577 115.4578 103.3614 109.8592 111.775 111.2906 113.2102 107.3566 103.094 112.0471 110.1226 112.9796 111.4804 107.1586 106.4926 133.4987 119.9992 106.5332 131.9378 121.525 110.8534 110.807 109.1626 110.2609 107.8327 107.8198 122.8758 118.2899 118.7311 118.2855 121.2871 120.4128 112.2175 111.0707 111.3107 107.0544 107.5489 107.393 111.0901 112.161 111.3318 107.0872 107.3781 107.5481 120.8301 119.1862 119.9833 120.6214 119.9806 119.3972 123.4614 120.7836 115.7503 132.8886 123.4269 103.6005 111.0776 118.1082 130.7364 107.1134 122.2611 130.6179 105.8573 110.6276 108.1861 110.5951 109.2749 112.0792 109.674 108.8393 110.6456 109.0873 109.2796 109.2906 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 46 61.8404 -121.9027 -123.3553 52.9015 -7.163 173.6243 178.1516 -1.0612 0.6791 -176.2166 -0.9095 -179.9988 175.7349 -3.3544 -145.2323 -25.962 94.142 38.3643 157.6346 -82.2614 -0.1805 -177.3162 -57.2241 51.9321 178.6622 179.8949 -70.9488 55.7812 55.9788 165.135 -68.1349 57.534 -51.7031 -177.8492 -179.6489 71.114 -55.0322 -55.5467 -164.7838 69.07 -63.0594 174.1766 55.5806 -172.8249 64.4112 -54.1849 61.9315 -60.8325 -179.4285 36.0981 -82.7565 158.1763 -68.1753 172.9701 53.9029 162.4125 43.5579 -75.5093 -34.4716 144.3679 69.9065 -111.2539 -161.9294 16.9101 -36.563 -158.3421 82.4901 67.8564 -53.9227 -173.0905 -163.4843 74.7366 -44.4312 33.8327 -145.4297 -70.7099 110.0277 161.3923 -17.8701 0.2649 121.4123 -117.8413 118.124 -120.7286 0.0178 -120.8471 0.3003 121.0467 0.3974 179.7537 -178.6306 0.7257 -2.4843 -178.7255 176.2308 -0.0103 178.0989 -0.5113 -1.0716 -179.6818 61.9708 -178.2363 -58.6225 -174.9493 -55.1564 64.4574 -57.4705 62.3224 -178.0638 178.5775 -61.6126 58.9553 55.4705 175.2804 -64.1517 -62.0163 57.7936 178.3615 -176.7401 3.0326 -0.3249 179.4478 0.7254 -178.939 179.3482 -0.3162 -0.0359 179.6304 -179.8068 -0.1404 144.6016 -31.4865 -36.1629 147.749 -176.9853 -0.3202 -0.3437 176.3214 177.7757 -3.2388 0.7236 179.7091 -112.7172 130.3243 8.1177 70.8109 -46.1476 -168.3542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 736 A 710 A 1120 736 2422.1034981114 49 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= 710 RedAO= T EigKep= 1.32D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.26D-07 NBFU= 706 Berny optimization. local minimum Step number 25 out of a maximum of 294 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00047 0.00196 0.00388 0.00418 0.00429 0.00434 0.00439 0.00925 0.01322 0.01406 0.01564 0.01660 0.01709 0.01741 0.01896 0.01927 0.02100 0.02171 0.02217 0.02223 0.02282 0.02291 0.02322 0.02382 0.02531 0.02991 0.03497 0.03600 0.03721 0.04180 0.04274 0.04355 0.04562 0.04700 0.04765 0.04923 0.04957 0.05068 0.05169 0.05468 0.05477 0.05590 0.05594 0.05624 0.06728 0.06762 0.06947 0.07376 0.07499 0.07870 0.07946 0.08961 0.09334 0.09981 0.10458 0.11605 0.12647 0.15482 0.15733 0.15989 0.15993 0.15996 0.16000 0.16000 0.16000 0.16001 0.16006 0.16028 0.16050 0.16135 0.16182 0.16761 0.16854 0.17594 0.18166 0.21253 0.22104 0.22534 0.22933 0.23469 0.23568 0.23861 0.24029 0.24335 0.24464 0.24891 0.25054 0.25434 0.25650 0.25762 0.26622 0.27780 0.28801 0.29236 0.29770 0.29883 0.31163 0.31722 0.33414 0.33823 0.33948 0.34268 0.34431 0.34495 0.34591 0.34606 0.34628 0.34649 0.34684 0.34726 0.34816 0.34869 0.34902 0.35032 0.35078 0.35145 0.35305 0.35443 0.35584 0.35634 0.35729 0.36229 0.37620 0.39158 0.39672 0.42040 0.43266 0.43487 0.44353 0.45134 0.45859 0.47208 0.47481 0.48433 0.50134 0.51063 0.53702 0.55117 0.59084 0.63636 0.94365 -4.91919039e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.63358 2.61194 2.33266 2.69676 2.56661 1.90972 2.54128 2.54465 2.75434 2.51749 2.95098 2.95214 2.90226 2.07357 2.95006 2.85906 2.05443 2.94697 2.86177 2.05738 2.94934 2.06566 2.05797 2.06344 2.06577 2.66049 2.62168 2.61711 2.90045 2.90017 2.07181 2.65581 2.65170 2.05046 2.06623 2.06889 2.07205 2.06883 2.06635 2.07203 2.63017 2.05003 2.04973 2.80265 2.68658 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0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00007 -0.00001 0.00005 0.00004 0.00012 -0.00001 0.00007 -0.00014 -0.00005 -0.00010 -0.00000 0.00001 0.00002 0.00002 -0.00007 -0.00006 -0.00007 2.63357 2.61195 2.33265 2.69674 2.56661 1.90972 2.54126 2.54464 2.75432 2.51750 2.95097 2.95214 2.90226 2.07357 2.95006 2.85906 2.05443 2.94696 2.86178 2.05738 2.94934 2.06566 2.05798 2.06344 2.06578 2.66049 2.62169 2.61710 2.90045 2.90017 2.07181 2.65582 2.65171 2.05046 2.06623 2.06890 2.07205 2.06883 2.06635 2.07203 2.63016 2.05003 2.04973 2.80266 2.68658 2.62270 2.80771 2.03725 2.05768 2.05719 2.06080 2.06126 2.18001 2.02319 2.07789 1.95786 2.09487 2.23046 1.83962 1.62927 2.04538 1.92106 2.04568 1.92429 1.88621 1.75394 1.75249 2.04999 1.86194 1.99297 2.01793 1.75488 1.75459 2.04820 1.86368 1.99578 2.01292 1.80216 1.91398 1.94423 1.94211 1.97535 1.88542 1.79965 1.95051 1.91814 1.96838 1.94472 1.88240 1.86250 2.32573 2.09463 1.85836 2.30585 2.11881 1.93659 1.93544 1.89654 1.92685 1.88276 1.88385 2.13452 2.07065 2.07584 2.06562 2.11388 2.10341 1.95204 1.93449 1.93516 1.87815 1.88212 1.87901 1.93515 1.95212 1.93456 1.87825 1.87899 1.88190 2.10472 2.07713 2.10133 2.10660 2.09334 2.08323 2.14172 2.09710 2.04430 2.34481 2.13053 1.80728 1.94269 2.04245 2.29724 1.87728 2.13309 2.27281 1.83046 1.93617 1.88411 1.93973 1.89807 1.96921 1.89391 1.91060 1.91358 1.91449 1.91534 1.91576 1.01519 -2.19813 -2.19704 0.87282 -0.04017 3.11468 -3.10908 0.04577 0.01000 -3.13177 -0.01076 3.13615 3.13103 -0.00524 -3.10783 -1.01888 1.08361 0.03355 2.12251 -2.05819 -0.00537 -3.10868 -1.00443 0.90357 3.10651 3.13157 -1.24362 0.95932 0.96762 2.87562 -1.20463 1.00814 -0.90247 -3.09955 -3.12809 1.24448 -0.95260 -0.96110 -2.87172 1.21439 -1.08821 3.04691 0.97902 -3.00380 1.13131 -0.93658 1.09329 -1.05479 -3.12268 0.63491 -1.43658 2.76033 -1.18583 3.02587 0.93959 2.84575 0.77426 -1.31201 -0.60000 2.51323 1.22179 -1.94817 -2.82431 0.28892 -0.64055 -2.75938 1.43455 1.18326 -0.93558 -3.02483 -2.85144 1.31291 -0.77635 0.59402 -2.52776 -1.22999 1.93142 2.81466 -0.30712 0.00345 2.11012 -2.05308 2.05529 -2.12122 -0.00124 -2.10089 0.00579 2.12577 0.00364 3.12801 -3.11410 0.01027 -0.03624 -3.10590 3.07398 0.00432 3.10094 -0.01515 -0.01839 -3.13448 1.07361 -3.11364 -1.02782 -3.05655 -0.96062 1.12520 -1.00193 1.09400 -3.10336 3.12958 -1.05705 1.04374 0.97590 3.07245 -1.10994 -1.07806 1.01850 3.11929 -3.08265 0.05452 -0.01033 3.12684 0.01224 -3.12226 3.12848 -0.00601 0.00202 3.13655 -3.13509 -0.00056 2.76653 -0.33259 -0.38797 2.79610 -3.10539 -0.00942 -0.00082 3.09515 3.11708 -0.03041 0.00673 -3.14076 -2.11577 2.13808 0.00078 1.07354 -0.95580 -3.09310 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.000840 0.000121 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.854642e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3936 1.3822 1.2344 1.4271 1.3582 1.0106 1.3448 1.3466 1.4575 1.3322 1.5616 1.5622 1.5358 1.0973 1.5611 1.5129 1.0872 1.5595 1.5144 1.0887 1.5607 1.0931 1.089 1.0919 1.0932 1.4079 1.3873 1.3849 1.5349 1.5347 1.0964 1.4054 1.4032 1.0851 1.0934 1.0948 1.0965 1.0948 1.0935 1.0965 1.3918 1.0848 1.0847 1.4831 1.4217 1.3879 1.4858 1.0781 1.0889 1.0886 1.0905 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 124.9035 115.9213 119.0546 112.1763 120.0281 127.7956 105.4021 93.3502 117.1923 110.0686 117.2083 110.2532 108.072 100.4933 100.4102 117.4564 106.6814 114.1887 115.6181 100.5471 100.531 117.3527 106.7808 114.3502 115.3319 103.256 109.6622 111.3966 111.2746 113.179 108.0274 103.1126 111.7556 109.9013 112.7796 111.4239 107.8549 106.7137 133.2539 120.0139 106.4759 132.1165 121.3983 110.9585 110.8922 108.6635 110.4 107.8742 107.9368 122.2974 118.6405 118.9372 118.3516 121.1161 120.516 111.8434 110.8378 110.8759 107.6106 107.8377 107.6596 110.8756 111.848 110.8417 107.616 107.6581 107.8252 120.591 119.0108 120.3977 120.6995 119.9391 119.3602 122.7111 120.155 117.1296 134.3468 122.0714 103.5497 111.3079 117.0235 131.6218 107.5604 122.2154 130.2233 104.8778 110.9353 107.951 111.1381 108.7514 112.827 108.5138 109.4684 109.6393 109.6925 109.7413 109.7655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 58.179 -125.9309 -125.8663 50.0239 -2.3006 178.4582 -178.1384 2.6204 0.5835 -179.4307 -0.6267 179.6831 179.3888 -0.3014 -178.0707 -58.3821 62.0808 1.9127 121.6013 -117.9358 -0.3142 -178.1171 -57.5498 51.7704 177.9891 179.4259 -71.254 54.9647 55.4398 164.7599 -69.0214 57.7625 -51.7077 -177.5912 -179.2258 71.304 -54.5795 -55.0666 -164.5369 69.5797 -62.3495 174.5751 56.0941 -172.105 64.8196 -53.6613 62.6413 -60.4341 -178.915 36.378 -82.3091 158.1554 -67.9424 173.3706 53.835 163.0508 44.3638 -75.1717 -34.3772 143.9989 70.0031 -111.6208 -161.8217 16.5544 -36.7008 -158.1002 82.1932 67.7958 -53.6035 -173.3102 -163.3749 75.2257 -44.4809 34.0349 -144.8315 -70.4734 110.6602 161.2678 -17.5986 0.1972 120.9001 -117.6332 117.7582 -121.5389 -0.0722 -120.3726 0.3304 121.7971 0.2084 179.2233 -178.4258 0.5891 -2.0786 -177.957 176.1253 0.2469 177.6726 -0.8666 -1.0539 -179.593 61.5142 -178.3976 -58.8887 -175.1272 -55.039 64.4699 -57.4057 62.6824 -177.8086 179.3125 -60.5634 59.8031 55.9154 176.0394 -63.594 -61.7676 58.3565 178.723 -176.6222 3.1237 -0.5916 179.1543 0.7009 -178.8924 179.2492 -0.3441 0.1156 179.7112 -179.6268 -0.0312 158.5101 -19.0601 -22.2283 160.2015 -177.9284 -0.5468 -0.0462 177.3354 178.6037 -1.7395 0.3908 -179.9524 -121.2253 122.5015 0.0437 61.5132 -54.76 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0545281392 PCM SMD-Coulomb. 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0.000000 6.221454 7.931646 6.547502 5.440620 8.156755 8.085118 3.486638 4.166306 4.805087 5.542926 5.886209 4.648742 5.019809 2.179425 5.245848 5.896650 1.094812 2.734461 6.078576 6.365699 6.119602 6.738065 7.236164 7.422678 7.353032 9.209657 3.754982 3.938672 5.136207 5.697207 6.354887 6.821550 6.196769 2.503402 6.458883 1.765921 0.000000 6.955248 8.443551 6.071517 5.598931 7.960785 8.180845 2.777298 3.495352 4.293114 4.558547 5.003150 4.505018 4.917214 2.181161 5.405629 6.081688 1.096481 2.811173 6.479707 6.768033 5.950187 6.642409 7.423814 7.078407 7.866864 8.896823 2.562114 3.228827 4.715533 4.425957 5.475854 6.051280 5.101537 3.064609 6.645573 1.769828 1.768960 0.000000 7.908062 9.327895 7.714619 6.631550 10.159176 10.083085 3.486204 4.805762 4.179704 5.886071 5.547042 5.029917 4.674666 2.179743 5.897444 5.284089 2.741765 1.094779 6.379015 6.108140 7.487733 8.442814 9.064125 9.257427 9.053787 11.313163 3.744739 5.134115 3.951135 6.188037 6.819005 6.371282 5.697068 2.498723 5.426388 3.738602 2.498959 3.133711 0.000000 8.284338 9.339328 7.262587 6.432880 10.330593 10.339445 2.802528 4.252560 2.869589 5.000799 4.270509 4.348740 3.582793 2.190893 5.413229 4.140695 3.485186 1.093464 5.787373 5.243641 7.254704 8.436621 9.233146 9.274017 9.284896 11.539006 3.132310 4.923979 2.339640 5.432314 5.919441 4.963588 4.393193 2.490455 4.082392 4.343780 3.737545 3.827906 1.766007 0.000000 8.590002 9.853243 7.395421 6.837640 10.120388 10.275484 2.782630 4.287203 3.543174 5.004390 4.585423 4.932859 4.556160 2.180590 6.089563 5.467208 2.803414 1.096471 6.793843 6.527028 7.437358 8.469345 9.321031 9.094598 9.574109 11.183864 2.546471 4.689190 3.299069 5.084291 6.051222 5.520011 4.449824 3.064956 5.596248 3.824929 3.111367 2.649696 1.768908 1.769730 0.000000 4.044910 3.551760 4.324328 2.633767 6.756137 6.234775 5.613415 4.794543 5.340764 5.592973 5.926191 3.384089 3.856371 5.718438 2.151928 3.413162 6.355284 6.864439 1.084829 2.154538 3.723250 4.664250 4.918157 5.997544 4.384065 8.205593 6.661254 5.069717 6.017050 6.579694 5.290272 5.826983 7.006021 4.838746 4.310227 5.833355 6.754005 7.283440 7.221193 6.760151 7.758931 0.000000 6.304111 6.007009 5.911907 4.577851 9.040902 8.634786 5.618028 5.350950 4.788669 5.924154 5.587151 3.869582 3.381009 5.728275 3.407073 2.159806 6.842770 6.410369 2.143374 1.084669 5.662995 6.866486 7.309642 8.128020 6.822840 10.481864 6.664680 6.035780 5.054145 7.004372 5.821424 5.284634 6.572644 4.841013 2.495538 6.700899 7.212448 7.740564 6.796508 5.924430 7.346425 2.472576 0.000000 2.091961 2.661078 3.166018 1.010578 4.584896 4.092909 5.038294 3.954574 5.493068 5.075090 5.980213 3.203576 4.389603 5.023360 2.078128 4.743562 5.022062 6.461429 2.714958 4.041850 2.049171 2.563199 2.787077 3.915568 2.609716 6.029928 5.922106 3.640107 6.394117 5.764521 4.884878 6.274571 6.952721 4.378950 5.805890 4.166162 5.428736 5.864855 6.764597 6.774461 7.198782 2.619959 4.772588 0.000000 5.300883 5.243593 2.806823 4.196882 2.126800 3.248675 6.633616 5.174795 7.342163 5.340953 6.868364 5.604200 6.943207 7.305156 5.297632 7.855904 6.857947 8.791915 6.451130 7.628411 2.904261 2.240722 3.271948 1.078065 4.725473 2.824723 6.880849 4.398422 8.426382 5.289157 4.825586 7.218261 7.492318 7.335312 8.884575 5.870973 7.618605 7.022699 9.381307 9.303668 9.013425 6.574699 8.527282 4.622699 0.000000 2.015753 2.015859 5.629018 4.411967 3.831326 2.520166 8.529093 7.377345 9.128085 8.379922 9.492220 6.830382 8.034518 8.366064 5.659957 8.254250 7.945462 9.785970 5.946521 7.291393 4.485588 3.521947 2.156031 4.314015 1.088879 4.902478 9.294871 6.774998 10.042452 8.880266 8.016727 9.749204 10.434295 7.751875 9.284760 6.952572 8.105510 8.700436 9.895099 10.231411 10.490380 5.297587 7.722922 3.655021 5.391041 0.000000 6.409772 6.372621 5.249303 6.305717 2.077773 3.309829 8.922386 7.540971 9.762493 7.768519 9.314845 7.993434 9.365045 9.432303 7.569149 10.246632 8.727950 10.907660 8.639800 9.906966 5.124890 3.956303 4.199616 2.628869 5.603845 1.088617 9.097164 6.654627 10.838452 7.592627 7.288187 9.692276 9.876081 9.470938 11.296631 7.695995 9.341229 8.822149 11.386575 11.528878 11.087295 8.585560 10.747375 6.458615 2.490215 5.827601 0.000000 6.093486 5.766258 5.950142 6.614593 2.091207 2.716131 9.915052 8.491866 10.672989 8.855603 10.351615 8.666224 10.049347 10.303777 7.974336 10.748092 9.642760 11.818628 8.838362 10.183763 5.576554 4.200274 3.896554 3.215348 5.042978 1.090526 10.247505 7.649108 11.750713 8.856084 8.297694 10.642507 11.037020 10.167487 11.821927 8.563447 10.153486 9.901616 12.219292 12.400682 12.134202 8.563832 10.900279 6.566412 3.576260 4.982535 1.781689 0.000000 5.788400 6.120047 6.044765 6.496800 2.093526 2.743425 9.323059 8.046380 10.302419 8.586460 10.107980 8.414125 9.820685 9.550671 7.868825 10.647447 8.672424 11.014205 8.878646 10.207128 5.567927 4.189022 3.905857 3.198596 5.077756 1.090768 9.570314 7.074869 11.350951 8.478419 8.234359 10.572948 10.716185 9.508758 11.721404 7.608843 9.094672 8.849488 11.330331 11.718275 11.262479 8.722013 11.006689 6.380029 3.546899 5.041893 1.782421 1.784247 0.000000 C20H23F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.62,1.7286,1.9749;3.3085,2.6253,.0871;.8589,-.7412,-1.7872;.6258,.7989,-.1276;4.6118,-1.5185,-.172;4.8155,-.3712,.4992;-3.2637,-1.2638,.3988;-1.8779,-1.1666,-.3144;-3.9843,-.3977,-.6833;-2.2361,-1.7595,-1.7135;-3.6841,-1.2341,-1.9648;-1.7669,.3316,-.4932;-3.0707,.8094,-.725;-3.3401,-.7767,1.8534;-.7019,1.2191,-.4394;-3.3217,2.158,-.9155;-2.4299,-1.6148,2.7616;-4.786,-.8109,2.3668;-.9506,2.5912,-.6143;-2.2425,3.0524,-.8501;1.3301,-.1312,-.823;2.7132,-.4121,-.3674;3.6742,.3077,.394;3.3789,-1.5807,-.7099;3.6304,1.6555,1.0178;5.6712,-2.5167,-.2487;-3.6325,-2.2967,.366;-1.0306,-1.6464,.169;-5.0392,-.1783,-.5274;-2.2128,-2.8514,-1.6671;-1.5258,-1.4393,-2.4743;-3.7631,-.6293,-2.8705;-4.3987,-2.0571,-2.0478;-2.9918,.2621,1.8942;-4.3294,2.5221,-1.0873;-1.3796,-1.538,2.4673;-2.5073,-1.2842,3.8024;-2.7118,-2.6739,2.727;-4.8385,-.4751,3.4075;-5.4425,-.1652,1.7772;-5.1908,-1.829,2.325;-.1207,3.2876,-.5587;-2.4124,4.1161,-.9774;1.0755,1.2857,.6353;3.0456,-2.4283,-1.2867;4.5683,1.9292,1.4984;5.3204,-3.3469,-.8593;6.5564,-2.0728,-.7055;5.9126,-2.8728,.7537; 0.3437314 0.1183954 0.1097575 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= 729 729 729 729 729 MxSgAt= 49 MxSgA2= 49. 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= 710 RedAO= T EigKep= 1.51D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.74D-07 NBFU= 706 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= 729 729 729 729 729 MxSgAt= 49 MxSgA2= 49. 1 1.02465040e+00 -1.57672071e+00 9.55819101e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010272833 0.004203877 -0.011488746 -0.005154582 -0.013805122 0.002546750 -0.007269403 -0.002924083 0.018513610 0.001151126 0.002122881 -0.003981678 0.005339898 0.007879187 0.009054532 0.015462875 -0.002456021 -0.012417844 -0.002734457 0.005641886 0.000552119 0.006741555 0.004821028 -0.000069543 -0.007461893 -0.002410304 -0.000908050 0.004045243 0.000436431 0.006843787 -0.003857006 -0.002841030 0.005915945 0.002580374 0.000590294 -0.000118941 -0.002794020 -0.001930451 -0.000457809 0.000080123 0.000066344 -0.001886302 -0.003858750 -0.002315319 -0.000917594 -0.004417224 -0.001991246 -0.000330030 0.003236231 0.003128405 -0.001428882 -0.004351521 -0.000069331 -0.001920632 0.004125056 -0.002825476 -0.003138674 -0.001234410 -0.004248920 -0.002338701 0.008158618 0.003615969 -0.010362039 -0.004028249 -0.001284044 0.000459739 -0.008257686 -0.006715681 -0.004888288 -0.006835292 0.003732468 0.008365028 0.013609271 0.006654991 0.005200230 0.006084307 0.004614596 0.003328325 0.000024153 0.000093574 -0.000219016 0.000305718 -0.000771198 -0.000544790 0.000336581 0.000149148 -0.000402342 -0.000176847 0.001299405 0.000466603 0.000973910 -0.000926864 -0.000131720 0.000291735 -0.001280263 -0.000222042 -0.000863892 0.001129854 0.000427746 0.000386808 -0.000824875 0.000023537 -0.001364119 -0.000213045 0.000115031 0.001519673 -0.000852230 0.000615668 -0.000685482 0.000615383 -0.001940371 -0.001025854 0.001131004 0.001623341 0.000208986 0.000963082 -0.001924461 -0.000608751 -0.001664389 0.000418082 -0.000260010 0.001463027 0.001694305 0.001115352 0.000164203 -0.000329189 -0.000215802 -0.001358693 -0.000834195 0.002288684 -0.000478967 -0.002560565 -0.000023389 -0.000196881 0.000325468 -0.000062673 -0.000590622 -0.000643968 -0.000807844 -0.000207199 0.002012595 0.001192208 -0.001071724 -0.000837429 -0.000636499 0.001736942 -0.001258596 0.018513610 0.004369848 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1215.55603135848 -1215.55603718007 -0.000005821585 -1215.55603715057 0.000000029496 -1215.55603725779 -0.000000107218 -1215.55603726156 -0.000000003776 -1215.55603726205 -0.000000000491 -1215.55603726224 -0.000000000189 -1215.55603726232 -0.000000000080 -1215.55603726231 0.000000000011 -1215.55603726 9 1.210493083687e+03 -7.658661263999e+03 2.822970311199e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245623558 LenY= 4245081126 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) PT324116.400S 2022-07-22T20:38:53.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.122776 -0.103100 -0.402441 -0.033245 0.135878 -0.192624 0.170971 -0.202910 -0.022948 -0.490066 -0.605303 0.379258 -0.038627 0.000566 0.080536 0.041583 -0.584239 -0.554568 -0.119766 -0.471643 -0.518314 1.169773 -0.722063 -0.163958 -0.173234 -0.306815 0.149737 0.151816 0.147148 0.147526 0.160176 0.148730 0.152572 0.146645 0.140696 0.143700 0.146306 0.145603 0.145399 0.141581 0.144544 0.158395 0.155546 0.330637 0.180488 0.235586 0.183467 0.194166 0.199610 -0.00000 -24.70406 -24.70115 -19.09902 -14.41556 -14.35708 -14.35064 -10.35140 -10.29321 -10.22719 -10.22589 -10.21670 -10.21198 -10.19797 -10.17419 -10.17318 -10.17280 -10.17256 -10.17121 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0.53131 0.53430 0.54438 0.54941 0.55530 0.56248 0.56396 0.57107 0.57485 0.58209 0.58894 0.59300 0.60346 0.60565 0.60720 0.61085 0.61602 0.62219 0.62235 0.63108 0.64001 0.64251 0.64808 0.65345 0.65859 0.66622 0.66980 0.67484 0.67923 0.68326 0.68394 0.68591 0.68998 0.69406 0.69688 0.70536 0.70805 0.71337 0.71631 0.72273 0.72496 0.72789 0.73039 0.73638 0.74007 0.74435 0.74552 0.74779 0.75368 0.75597 0.75741 0.76554 0.76716 0.77162 0.77565 0.78271 0.78456 0.79483 0.79780 0.80145 0.81096 0.81290 0.82136 0.82754 0.82963 0.83320 0.84689 0.85078 0.85399 0.86043 0.86305 0.87163 0.87619 0.87993 0.89177 0.89559 0.90209 0.90652 0.91034 0.92732 0.93671 0.94088 0.95279 0.97338 0.97629 0.98130 0.98715 0.99195 0.99892 1.00241 1.01036 1.02515 1.03391 1.03863 1.05894 1.06350 1.06605 1.07211 1.07867 1.08994 1.10041 1.10693 1.10831 1.11420 1.12266 1.13100 1.14338 1.15311 1.15492 1.16873 1.17940 1.19070 1.19655 1.20422 1.21591 1.23309 1.24684 1.26237 1.28072 1.29024 1.29350 1.30034 1.30500 1.32144 1.32444 1.32838 1.34487 1.35041 1.36909 1.37594 1.38546 1.40962 1.41758 1.42539 1.43235 1.43868 1.44426 1.44986 1.46375 1.47248 1.47591 1.47982 1.48743 1.49942 1.50501 1.50852 1.51383 1.52093 1.52424 1.52788 1.53319 1.53769 1.54348 1.55066 1.56240 1.56457 1.56554 1.57955 1.58383 1.59250 1.59316 1.59890 1.60501 1.61550 1.61866 1.62208 1.62755 1.63221 1.63439 1.64490 1.64913 1.65399 1.65633 1.66036 1.66417 1.67170 1.67474 1.68746 1.69275 1.69632 1.71396 1.71930 1.72800 1.73092 1.74374 1.74692 1.75106 1.75934 1.76495 1.76988 1.77954 1.79437 1.80559 1.80913 1.81302 1.82081 1.82222 1.83109 1.83581 1.83858 1.84502 1.86074 1.86701 1.87611 1.87939 1.88071 1.89109 1.90573 1.91686 1.92212 1.92347 1.93375 1.94021 1.95392 1.96144 1.96583 1.97456 1.97778 1.98058 2.00108 2.00538 2.01220 2.02019 2.03148 2.03554 2.04124 2.04971 2.05255 2.05413 2.06205 2.06714 2.07081 2.08005 2.09150 2.09802 2.11023 2.13958 2.14584 2.16330 2.17360 2.18267 2.19053 2.19497 2.19869 2.20466 2.21398 2.22487 2.24272 2.25959 2.27058 2.28573 2.30311 2.30384 2.31805 2.32715 2.33518 2.34981 2.35917 2.37404 2.37713 2.39549 2.41379 2.41744 2.43528 2.43886 2.44395 2.45225 2.46895 2.47920 2.48100 2.48391 2.49933 2.50615 2.50945 2.52087 2.53770 2.54297 2.54933 2.55827 2.57270 2.57469 2.58504 2.58747 2.58882 2.61524 2.61864 2.62994 2.64172 2.65756 2.66037 2.66269 2.69564 2.69619 2.71551 2.72058 2.72568 2.72823 2.73454 2.74370 2.74760 2.75352 2.75740 2.77023 2.77335 2.77753 2.78624 2.78911 2.79866 2.80141 2.81032 2.81911 2.83195 2.84581 2.85699 2.86436 2.87598 2.88079 2.89011 2.89875 2.90951 2.92165 2.92540 2.93885 2.95283 2.95859 2.95974 2.96749 2.98801 3.00131 3.02090 3.02262 3.02847 3.03666 3.04717 3.05980 3.06400 3.08155 3.08330 3.08634 3.10105 3.11392 3.16360 3.16947 3.17879 3.19909 3.21152 3.22561 3.24970 3.28879 3.30222 3.30313 3.31398 3.35529 3.38211 3.39469 3.40894 3.42046 3.44501 3.46485 3.49311 3.51293 3.55103 3.60860 3.61259 3.63643 3.66960 3.68578 3.68879 3.70702 3.72844 3.75158 3.76915 3.77641 3.79427 3.80181 3.81576 3.82084 3.82803 3.84741 3.85073 3.85210 3.85755 3.89960 3.95031 3.97371 3.97697 3.99077 4.00405 4.00728 4.03380 4.05522 4.07586 4.09193 4.11552 4.13381 4.14474 4.18253 4.21893 4.25552 4.28846 4.30589 4.33163 4.36875 4.37887 4.39457 4.43271 4.60082 4.76355 4.86653 4.87344 4.89384 4.98820 5.10631 5.13883 5.29928 5.43896 5.82746 6.35270 6.38616 6.41160 6.46546 6.57202 6.65728 23.62313 23.66723 23.76142 23.84823 23.87814 23.89151 23.89421 23.92736 23.95585 23.95652 23.96880 23.98329 23.99481 24.00231 24.04466 24.10088 24.10743 24.11268 24.14098 24.20843 35.50280 35.57167 35.66314 50.05037 66.75836 66.83087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.127238 -0.120421 -0.411185 0.016647 0.077260 -0.155442 0.167174 -0.209380 -0.029969 -0.464673 -0.614065 0.350196 -0.055146 0.006645 0.016899 0.012432 -0.591001 -0.556254 -0.200699 -0.343797 -0.499947 1.278479 -0.891889 -0.122423 -0.110036 -0.291313 0.148879 0.155662 0.147765 0.147659 0.162842 0.150011 0.153548 0.145790 0.142957 0.146003 0.147161 0.146139 0.146497 0.141889 0.144918 0.158226 0.157682 0.313238 0.185293 0.244894 0.182008 0.199927 0.200162 -0.00000 1.21802013e+00 -1.44861424e+00 8.18152498e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.0959 -3.6820 2.0795 5.2408 -119.3441 -139.7227 -165.2456 -18.7097 -0.6846 1.5571 22.0934 1.7148 -23.8081 -18.7097 -0.6846 1.5571 186.0738 -9.1453 27.2408 67.8288 -92.2644 -25.4992 23.5477 6.3591 -5.8067 21.8675 -8892.5951 -2318.8073 -1781.5652 -499.2063 -8.3265 -156.3601 43.9054 23.2012 42.2692 -1680.7734 -1943.3129 -719.4617 106.7253 19.9678 16.9896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1215.5560373 3.257E-9 4.66E-6 16.9570539,-6.5648389,-10.392215,11.5125953,7.3844275,9.0044549 C01 [X(C20H23F2N3O1)] 1.2062924 1.6635686 0.1697881 0.000002048 0.000004615 0.000002741 -0.000000333 -0.000001440 -0.000004844 0.000001590 -0.000002058 -0.000001686 0.000001057 -0.000006373 0.000002739 0.000009065 -0.000015282 -0.000006660 -0.000001800 0.000028314 0.000016395 0.000001014 -0.000003114 0.000002954 -0.000001218 -0.000001190 0.000000653 -0.000001820 0.000000983 0.000000878 -0.000003392 -0.000003816 -0.000003556 0.000003956 -0.000002917 -0.000005541 0.000000875 -0.000001777 0.000000729 -0.000000179 -0.000003178 -0.000002272 -0.000001319 0.000004378 0.000000947 0.000005830 0.000005571 -0.000004988 -0.000001911 0.000001121 -0.000003474 -0.000004809 -0.000003479 0.000006004 0.000005234 0.000000716 0.000003269 -0.000001683 0.000002340 -0.000004859 0.000001827 0.000000043 -0.000006420 -0.000002904 -0.000002355 0.000002115 -0.000003558 0.000002557 -0.000009215 0.000001988 -0.000009486 -0.000000867 0.000002552 0.000009638 0.000007392 -0.000001658 0.000006680 -0.000001820 -0.000005150 -0.000013705 -0.000003631 -0.000000204 -0.000001277 0.000002201 -0.000001113 -0.000000309 0.000001550 0.000000312 -0.000002965 -0.000000576 0.000001264 -0.000004999 0.000003633 0.000001255 -0.000003687 0.000000064 -0.000001482 -0.000005452 -0.000000590 -0.000001888 -0.000005589 0.000001664 0.000000453 0.000001690 0.000000249 0.000000231 0.000000320 -0.000004524 0.000001526 0.000002320 0.000003734 0.000000316 0.000003930 0.000003444 0.000000181 0.000001787 0.000005386 -0.000001395 0.000002972 0.000002274 -0.000001785 0.000000532 0.000000911 -0.000002056 0.000000534 0.000004183 0.000000957 0.000001934 -0.000005354 0.000001187 0.000002218 -0.000006769 -0.000000576 0.000004174 -0.000003286 -0.000005195 -0.000001133 -0.000001546 0.000000649 0.000005438 -0.000001627 -0.000002225 -0.000003855 0.000001858 0.000002795 0.000000897 0.000002866 0.000001490 0.000003734 0.000003272 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3893,-.0659,-2.75;3.1498,-1.9161,-1.8334;.8628,-.4146,1.8219;.5184,-.6319,-.4174;4.5483,1.234,.8234;4.6959,.7335,-.416;-3.3492,1.2744,.616;-1.9328,.7821,1.052;-4.0341,-.0805,.9841;-2.2108,.3978,2.5393;-3.6553,-.1913,2.4928;-1.8438,-.5147,.2777;-3.1444,-1.0522,.2374;-3.5057,1.7706,-.829;-.801,-1.1726,-.3581;-3.4133,-2.2421,-.4183;-2.6236,3.0001,-1.0859;-4.9737,2.0907,-1.1418;-1.0689,-2.3716,-1.0405;-2.3569,-2.8982,-1.0683;1.2743,-.3067,.6632;2.6392,.2115,.4024;3.5473,.1154,-.6872;3.3443,.9401,1.3502;3.446,-.5761,-1.9983;5.6302,1.9939,1.4369;-3.6949,2.0697,1.2883;-1.1003,1.4681,.9173;-5.0996,-.1739,.7808;-2.1676,1.2933,3.1648;-1.4712,-.3095,2.9118;-3.7028,-1.2229,2.8473;-4.3482,.4023,3.095;-3.181,.9753,-1.5102;-4.4186,-2.6489,-.452;-1.5621,2.7742,-.9526;-2.758,3.3692,-2.1078;-2.8819,3.8163,-.4008;-5.0833,2.4559,-2.168;-5.614,1.211,-1.0334;-5.3552,2.8684,-.4695;-.2569,-2.8798,-1.5498;-2.5421,-3.8225,-1.6049;.9207,-.5488,-1.3407;3.0566,1.2581,2.3393;4.3539,-.4889,-2.5931;5.3263,2.2773,2.4431;6.5272,1.3756,1.4844;5.8301,2.889,.8465; Gaussian 16 GINC-CIBELES2-320 APULGAR Optimization isopyrazam_syn CONF25 octanol EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3893,-.0659,-2.75;3.1498,-1.9161,-1.8334;.8628,-.4146,1.8219;.5184,-.6319,-.4174;4.5483,1.234,.8234;4.6959,.7335,-.416;-3.3492,1.2744,.616;-1.9328,.7821,1.052;-4.0341,-.0805,.9841;-2.2108,.3978,2.5393;-3.6553,-.1913,2.4928;-1.8438,-.5147,.2777;-3.1444,-1.0522,.2374;-3.5057,1.7706,-.829;-.801,-1.1726,-.3581;-3.4133,-2.2421,-.4183;-2.6236,3.0001,-1.0859;-4.9737,2.0907,-1.1418;-1.0689,-2.3716,-1.0405;-2.3569,-2.8982,-1.0683;1.2743,-.3067,.6632;2.6392,.2115,.4024;3.5473,.1154,-.6872;3.3443,.9401,1.3502;3.446,-.5761,-1.9983;5.6302,1.9939,1.4369;-3.6949,2.0697,1.2883;-1.1003,1.4681,.9173;-5.0996,-.1739,.7808;-2.1676,1.2933,3.1648;-1.4712,-.3095,2.9118;-3.7028,-1.2229,2.8473;-4.3482,.4023,3.095;-3.181,.9753,-1.5102;-4.4186,-2.6489,-.452;-1.5621,2.7742,-.9526;-2.758,3.3692,-2.1078;-2.8819,3.8163,-.4008;-5.0833,2.4559,-2.168;-5.614,1.211,-1.0334;-5.3552,2.8684,-.4695;-.2569,-2.8798,-1.5498;-2.5421,-3.8225,-1.6049;.9207,-.5488,-1.3407;3.0566,1.2581,2.3393;4.3539,-.4889,-2.5931;5.3263,2.2773,2.4431;6.5272,1.3756,1.4844;5.8301,2.889,.8465; Optimization isopyrazam_syn CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/octanol/CONF25/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3936 1.3822 1.2344 1.4271 1.3582 1.0106 1.3448 1.3466 1.4575 1.3322 1.5616 1.5622 1.5358 1.0973 1.5611 1.5129 1.0872 1.5595 1.5144 1.0887 1.5607 1.0931 1.089 1.0919 1.0932 1.4079 1.3873 1.3849 1.5349 1.5347 1.0964 1.4054 1.4032 1.0851 1.0934 1.0948 1.0965 1.0948 1.0935 1.0965 1.3918 1.0848 1.0847 1.4831 1.4217 1.3879 1.4858 1.0781 1.0889 1.0886 1.0905 1.0908 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 124.9035 115.9213 119.0546 112.1763 120.0281 127.7956 105.4021 93.3502 117.1923 110.0686 117.2083 110.2532 108.072 100.4933 100.4102 117.4564 106.6814 114.1887 115.6181 100.5471 100.531 117.3527 106.7808 114.3502 115.3319 103.256 109.6622 111.3966 111.2746 113.179 108.0274 103.1126 111.7556 109.9013 112.7796 111.4239 107.8549 106.7137 133.2539 120.0139 106.4759 132.1165 121.3983 110.9585 110.8922 108.6635 110.4 107.8742 107.9368 122.2974 118.6405 118.9372 118.3516 121.1161 120.516 111.8434 110.8378 110.8759 107.6106 107.8377 107.6596 110.8756 111.848 110.8417 107.616 107.6581 107.8252 120.591 119.0108 120.3977 120.6995 119.9391 119.3602 122.7111 120.155 117.1296 134.3468 122.0714 103.5497 111.3079 117.0235 131.6218 107.5604 122.2154 130.2233 104.8778 110.9353 107.951 111.1381 108.7514 112.827 108.5138 109.4684 109.6393 109.6925 109.7413 109.7655 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 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179.4259 -71.254 54.9647 55.4398 164.7599 -69.0214 57.7625 -51.7077 -177.5912 -179.2258 71.304 -54.5795 -55.0666 -164.5369 69.5797 -62.3495 174.5751 56.0941 -172.105 64.8196 -53.6613 62.6413 -60.4341 -178.915 36.378 -82.3091 158.1554 -67.9424 173.3706 53.835 163.0508 44.3638 -75.1717 -34.3772 143.9989 70.0031 -111.6208 -161.8217 16.5544 -36.7008 -158.1002 82.1932 67.7958 -53.6035 -173.3102 -163.3749 75.2257 -44.4809 34.0349 -144.8315 -70.4734 110.6602 161.2678 -17.5986 0.1972 120.9001 -117.6332 117.7582 -121.5389 -0.0722 -120.3726 0.3304 121.7971 0.2084 179.2233 -178.4258 0.5891 -2.0786 -177.957 176.1253 0.2469 177.6726 -0.8666 -1.0539 -179.593 61.5142 -178.3976 -58.8887 -175.1272 -55.039 64.4699 -57.4057 62.6824 -177.8086 179.3125 -60.5634 59.8031 55.9154 176.0394 -63.594 -61.7676 58.3565 178.723 -176.6222 3.1237 -0.5916 179.1543 0.7009 -178.8924 179.2492 -0.3441 0.1156 179.7112 -179.6268 -0.0312 158.5101 -19.0601 -22.2283 160.2015 -177.9284 -0.5468 -0.0462 177.3354 178.6037 -1.7395 0.3908 -179.9524 -121.2253 122.5015 0.0437 61.5132 -54.76 -177.2178 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00044 0.00138 0.00215 0.00311 0.00351 0.00356 0.00379 0.00621 0.00705 0.00858 0.00929 0.01252 0.01404 0.01470 0.01711 0.01753 0.01865 0.01900 0.01972 0.02085 0.02234 0.02306 0.02566 0.02655 0.02795 0.02922 0.03291 0.03637 0.03700 0.03712 0.03902 0.03957 0.04245 0.04268 0.04450 0.04533 0.04558 0.04660 0.04728 0.04786 0.04861 0.04927 0.05289 0.05580 0.05782 0.05829 0.05903 0.05960 0.06769 0.07240 0.07826 0.08540 0.08650 0.08746 0.10304 0.10647 0.10785 0.11370 0.11646 0.11824 0.12128 0.12173 0.12308 0.13004 0.13229 0.13715 0.13796 0.14189 0.14351 0.14894 0.15745 0.15954 0.16401 0.17654 0.17765 0.18011 0.18146 0.18784 0.18821 0.19240 0.19384 0.19486 0.19598 0.20020 0.20228 0.21479 0.21875 0.22122 0.23084 0.23433 0.23969 0.24740 0.24972 0.25229 0.27780 0.28139 0.28208 0.28830 0.29781 0.30900 0.31195 0.32264 0.32493 0.32574 0.32690 0.32810 0.32860 0.32955 0.33124 0.33260 0.33680 0.33846 0.33929 0.33996 0.34069 0.34272 0.34374 0.34393 0.34582 0.34619 0.34791 0.35017 0.35434 0.35569 0.35911 0.36569 0.37279 0.37431 0.39121 0.41205 0.42334 0.42604 0.44570 0.44906 0.46065 0.47109 0.47807 0.50542 0.52279 0.55911 0.74656 Angle between quadratic step and forces= 69.18 degrees. 1 2 0.00015555 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 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 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 2.63358 2.61194 2.33266 2.69676 2.56661 1.90972 2.54128 2.54465 2.75434 2.51749 2.95098 2.95214 2.90226 2.07357 2.95006 2.85906 2.05443 2.94697 2.86177 2.05738 2.94934 2.06566 2.05797 2.06344 2.06577 2.66049 2.62168 2.61711 2.90045 2.90017 2.07181 2.65581 2.65170 2.05046 2.06623 2.06889 2.07205 2.06883 2.06635 2.07203 2.63017 2.05003 2.04973 2.80265 2.68658 2.62270 2.80772 2.03725 2.05768 2.05719 2.06079 2.06125 2.17998 2.02321 2.07790 1.95785 2.09489 2.23045 1.83961 1.62927 2.04539 1.92106 2.04567 1.92428 1.88621 1.75394 1.75249 2.05000 1.86194 1.99297 2.01792 1.75488 1.75460 2.04819 1.86368 1.99579 2.01292 1.80216 1.91397 1.94424 1.94211 1.97535 1.88543 1.79965 1.95050 1.91814 1.96837 1.94471 1.88242 1.86251 2.32572 2.09464 1.85836 2.30587 2.11880 1.93659 1.93543 1.89654 1.92684 1.88276 1.88385 2.13449 2.07067 2.07585 2.06562 2.11387 2.10340 1.95204 1.93448 1.93515 1.87816 1.88212 1.87902 1.93514 1.95212 1.93455 1.87825 1.87899 1.88190 2.10471 2.07713 2.10134 2.10660 2.09333 2.08323 2.14171 2.09710 2.04430 2.34479 2.13055 1.80728 1.94269 2.04245 2.29723 1.87728 2.13306 2.27283 1.83046 1.93619 1.88410 1.93973 1.89807 1.96920 1.89392 1.91058 1.91357 1.91449 1.91535 1.91577 1.01541 -2.19791 -2.19678 0.87308 -0.04015 3.11468 -3.10910 0.04574 0.01018 -3.13166 -0.01094 3.13606 3.13093 -0.00526 -3.10792 -1.01896 1.08351 0.03338 2.12234 -2.05837 -0.00548 -3.10873 -1.00443 0.90356 3.10650 3.13157 -1.24362 0.95932 0.96761 2.87560 -1.20465 1.00815 -0.90247 -3.09955 -3.12808 1.24449 -0.95259 -0.96109 -2.87171 1.21439 -1.08820 3.04691 0.97903 -3.00380 1.13132 -0.93657 1.09330 -1.05477 -3.12266 0.63492 -1.43656 2.76033 -1.18582 3.02589 0.93960 2.84577 0.77429 -1.31199 -0.60000 2.51326 1.22178 -1.94815 -2.82432 0.28893 -0.64055 -2.75937 1.43454 1.18326 -0.93556 -3.02483 -2.85143 1.31294 -0.77634 0.59402 -2.52779 -1.22999 1.93139 2.81465 -0.30715 0.00344 2.11011 -2.05309 2.05527 -2.12125 -0.00126 -2.10090 0.00577 2.12576 0.00364 3.12804 -3.11412 0.01028 -0.03628 -3.10594 3.07397 0.00431 3.10097 -0.01513 -0.01839 -3.13449 1.07363 -3.11363 -1.02780 -3.05655 -0.96061 1.12521 -1.00192 1.09402 -3.10335 3.12959 -1.05703 1.04376 0.97591 3.07247 -1.10992 -1.07805 1.01851 3.11931 -3.08264 0.05452 -0.01033 3.12683 0.01223 -3.12226 3.12849 -0.00601 0.00202 3.13655 -3.13508 -0.00055 2.76652 -0.33266 -0.38796 2.79604 -3.10544 -0.00954 -0.00081 3.09509 3.11722 -0.03036 0.00682 -3.14076 -2.11578 2.13805 0.00076 1.07361 -0.95574 -3.09303 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 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2.06578 2.66050 2.62169 2.61710 2.90044 2.90016 2.07181 2.65583 2.65171 2.05046 2.06624 2.06890 2.07205 2.06884 2.06635 2.07203 2.63016 2.05003 2.04973 2.80267 2.68658 2.62271 2.80771 2.03724 2.05768 2.05719 2.06080 2.06127 2.18003 2.02319 2.07788 1.95786 2.09488 2.23045 1.83963 1.62927 2.04538 1.92106 2.04569 1.92429 1.88620 1.75394 1.75249 2.04998 1.86194 1.99297 2.01793 1.75488 1.75459 2.04821 1.86369 1.99578 2.01291 1.80216 1.91398 1.94423 1.94212 1.97536 1.88541 1.79966 1.95051 1.91814 1.96839 1.94472 1.88240 1.86249 2.32574 2.09463 1.85836 2.30585 2.11881 1.93658 1.93544 1.89654 1.92685 1.88276 1.88385 2.13454 2.07064 2.07583 2.06562 2.11387 2.10341 1.95205 1.93449 1.93516 1.87815 1.88211 1.87901 1.93515 1.95212 1.93457 1.87824 1.87898 1.88189 2.10473 2.07712 2.10132 2.10660 2.09334 2.08322 2.14172 2.09709 2.04430 2.34482 2.13051 1.80728 1.94268 2.04246 2.29723 1.87727 2.13311 2.27279 1.83046 1.93617 1.88411 1.93974 1.89806 1.96920 1.89390 1.91061 1.91360 1.91449 1.91534 1.91576 1.01504 -2.19829 -2.19692 0.87294 -0.04002 3.11478 -3.10921 0.04559 0.01004 -3.13177 -0.01082 3.13619 3.13101 -0.00516 -3.10779 -1.01884 1.08365 0.03354 2.12249 -2.05820 -0.00537 -3.10874 -1.00443 0.90357 3.10651 3.13156 -1.24362 0.95931 0.96762 2.87562 -1.20463 1.00815 -0.90248 -3.09955 -3.12809 1.24447 -0.95259 -0.96110 -2.87172 1.21440 -1.08828 3.04683 0.97894 -3.00388 1.13123 -0.93665 1.09321 -1.05487 -3.12275 0.63490 -1.43659 2.76033 -1.18584 3.02585 0.93959 2.84574 0.77425 -1.31202 -0.59999 2.51320 1.22180 -1.94820 -2.82430 0.28889 -0.64056 -2.75940 1.43454 1.18325 -0.93559 -3.02484 -2.85146 1.31289 -0.77636 0.59403 -2.52772 -1.22998 1.93145 2.81467 -0.30708 0.00345 2.11014 -2.05308 2.05531 -2.12120 -0.00122 -2.10088 0.00580 2.12577 0.00363 3.12798 -3.11408 0.01027 -0.03620 -3.10586 3.07398 0.00432 3.10091 -0.01518 -0.01839 -3.13448 1.07357 -3.11369 -1.02786 -3.05660 -0.96067 1.12516 -1.00197 1.09396 -3.10340 3.12954 -1.05709 1.04370 0.97586 3.07242 -1.10998 -1.07809 1.01846 3.11925 -3.08265 0.05452 -0.01033 3.12683 0.01224 -3.12225 3.12848 -0.00601 0.00201 3.13655 -3.13509 -0.00056 2.76641 -0.33256 -0.38803 2.79618 -3.10530 -0.00926 -0.00085 3.09519 3.11703 -0.03057 0.00678 -3.14081 -2.11583 2.13801 0.00071 1.07340 -0.95595 -3.09324 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000002 0.001043 0.000156 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.917818e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 14 15 16 16 17 17 17 18 18 18 19 19 20 21 22 22 23 24 25 26 26 26 25 25 21 15 21 44 6 24 26 23 8 9 14 27 10 12 28 11 13 29 11 30 31 32 33 13 15 16 17 18 34 19 20 35 36 37 38 39 40 41 20 42 43 22 23 24 25 45 46 47 48 49 1.3936 1.3822 1.2344 1.4271 1.3582 1.0106 1.3448 1.3466 1.4575 1.3322 1.5616 1.5622 1.5358 1.0973 1.5611 1.5129 1.0872 1.5595 1.5144 1.0887 1.5607 1.0931 1.089 1.0919 1.0932 1.4079 1.3873 1.3849 1.5349 1.5347 1.0964 1.4054 1.4032 1.0851 1.0934 1.0948 1.0965 1.0948 1.0935 1.0965 1.3918 1.0848 1.0847 1.4831 1.4217 1.3879 1.4858 1.0781 1.0889 1.0886 1.0905 1.0908 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 15 15 21 6 6 24 5 8 8 8 9 9 14 7 7 7 10 10 12 7 7 7 11 11 13 8 8 8 11 11 30 9 9 9 10 10 32 8 8 13 9 9 12 7 7 7 17 17 18 4 4 12 13 13 20 14 14 14 36 36 37 14 14 14 39 39 40 15 15 20 16 16 19 3 3 4 21 21 23 6 6 22 5 5 22 1 1 1 2 2 23 5 5 5 47 47 48 4 4 4 5 5 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 21 44 44 24 26 26 23 9 14 27 14 27 27 10 12 28 12 28 28 11 13 29 13 29 29 11 30 31 30 31 31 10 32 33 32 33 33 13 15 15 12 16 16 17 18 34 18 34 34 12 19 19 20 35 35 36 37 38 37 38 38 39 40 41 40 41 41 20 42 42 19 43 43 4 22 22 23 24 24 22 25 25 22 45 45 2 23 46 23 46 46 47 48 49 48 49 49 124.9035 115.9213 119.0546 112.1763 120.0281 127.7956 105.4021 93.3502 117.1923 110.0686 117.2083 110.2532 108.072 100.4933 100.4102 117.4564 106.6814 114.1887 115.6181 100.5471 100.531 117.3527 106.7808 114.3502 115.3319 103.256 109.6622 111.3966 111.2746 113.179 108.0274 103.1126 111.7556 109.9013 112.7796 111.4239 107.8549 106.7137 133.2539 120.0139 106.4759 132.1165 121.3983 110.9585 110.8922 108.6635 110.4 107.8742 107.9368 122.2974 118.6405 118.9372 118.3516 121.1161 120.516 111.8434 110.8378 110.8759 107.6106 107.8377 107.6596 110.8756 111.848 110.8417 107.616 107.6581 107.8252 120.591 119.0108 120.3977 120.6995 119.9391 119.3602 122.7111 120.155 117.1296 134.3468 122.0714 103.5497 111.3079 117.0235 131.6218 107.5604 122.2154 130.2233 104.8778 110.9353 107.951 111.1381 108.7514 112.827 108.5138 109.4684 109.6393 109.6925 109.7413 109.7655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 21 21 44 44 15 15 44 44 24 26 6 6 26 26 6 6 6 24 24 24 5 5 9 9 9 14 14 14 27 27 27 8 8 8 14 14 14 27 27 27 8 8 8 9 9 9 27 27 27 7 7 7 12 12 12 28 28 28 7 7 10 10 28 28 7 7 7 13 13 13 29 29 29 7 7 11 11 29 29 8 8 8 30 30 30 31 31 31 8 8 15 15 8 8 13 13 9 9 12 12 7 7 7 18 18 18 34 34 34 7 7 7 17 17 17 34 34 34 4 4 12 12 13 13 35 35 15 15 42 42 3 3 4 4 21 21 24 24 21 21 23 23 6 6 6 22 22 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 23 23 23 23 23 15 15 15 15 21 21 21 21 6 6 24 24 24 24 26 26 26 26 26 26 23 23 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 25 12 19 12 19 3 22 3 22 23 23 22 45 22 45 47 48 49 47 48 49 22 25 10 12 28 10 12 28 10 12 28 11 13 29 11 13 29 11 13 29 17 18 34 17 18 34 17 18 34 11 30 31 11 30 31 11 30 31 13 15 13 15 13 15 10 32 33 10 32 33 10 32 33 12 16 12 16 12 16 9 32 33 9 32 33 9 32 33 9 16 9 16 4 19 4 19 20 35 20 35 36 37 38 36 37 38 36 37 38 39 40 41 39 40 41 39 40 41 20 42 20 42 19 43 19 43 16 43 16 43 23 24 23 24 6 25 6 25 5 45 5 45 1 2 46 1 2 58.179 -125.9309 -125.8663 50.0239 -2.3006 178.4582 -178.1384 2.6204 0.5835 -179.4307 -0.6267 179.6831 179.3888 -0.3014 -178.0707 -58.3821 62.0808 1.9127 121.6013 -117.9358 -0.3142 -178.1171 -57.5498 51.7704 177.9891 179.4259 -71.254 54.9647 55.4398 164.7599 -69.0214 57.7625 -51.7077 -177.5912 -179.2258 71.304 -54.5795 -55.0666 -164.5369 69.5797 -62.3495 174.5751 56.0941 -172.105 64.8196 -53.6613 62.6413 -60.4341 -178.915 36.378 -82.3091 158.1554 -67.9424 173.3706 53.835 163.0508 44.3638 -75.1717 -34.3772 143.9989 70.0031 -111.6208 -161.8217 16.5544 -36.7008 -158.1002 82.1932 67.7958 -53.6035 -173.3102 -163.3749 75.2257 -44.4809 34.0349 -144.8315 -70.4734 110.6602 161.2678 -17.5986 0.1972 120.9001 -117.6332 117.7582 -121.5389 -0.0722 -120.3726 0.3304 121.7971 0.2084 179.2233 -178.4258 0.5891 -2.0786 -177.957 176.1253 0.2469 177.6726 -0.8666 -1.0539 -179.593 61.5142 -178.3976 -58.8887 -175.1272 -55.039 64.4699 -57.4057 62.6824 -177.8086 179.3125 -60.5634 59.8031 55.9154 176.0394 -63.594 -61.7676 58.3565 178.723 -176.6222 3.1237 -0.5916 179.1543 0.7009 -178.8924 179.2492 -0.3441 0.1156 179.7112 -179.6268 -0.0312 158.5101 -19.0601 -22.2283 160.2015 -177.9284 -0.5468 -0.0462 177.3354 178.6037 -1.7395 0.3908 -179.9524 -121.2253 122.5015 0.0437 61.5132 -54.76 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 95 95 2409.6965791462 49 49 49 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 -0.0543007732 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.200406 0.000000 4.832675 4.565795 0.000000 3.043353 3.252504 2.276051 0.000000 4.372714 4.351718 4.159001 4.610975 0.000000 3.377468 3.379354 4.584671 4.395016 1.344789 0.000000 6.786523 7.643027 4.695536 4.433946 7.900304 8.129045 0.000000 5.818531 6.437308 3.136955 3.188537 6.500855 6.789518 1.561592 0.000000 7.429953 7.931979 4.979312 4.795131 8.683964 8.878988 1.562207 2.272485 0.000000 7.025170 7.294574 3.259081 4.153384 7.023399 7.519906 2.400744 1.561106 2.443796 0.000000 8.002511 8.246241 4.573106 5.107131 8.492156 8.891522 2.400896 2.447506 1.559468 1.560725 0.000000 5.223807 5.599750 3.117758 2.465134 6.649389 6.693832 2.362499 1.512948 2.341968 2.466175 2.879667 0.000000 6.365495 6.682170 4.356025 3.744503 8.046567 8.067608 2.366142 2.344410 1.514386 2.876290 2.467584 1.407869 0.000000 6.466387 7.674392 5.557567 4.704737 8.239256 8.277240 1.535812 2.643718 2.644470 3.860951 3.860784 3.034675 3.039134 0.000000 4.138100 4.282272 2.845214 1.427062 5.983455 5.818262 3.664716 2.662755 3.667065 3.584518 4.151843 1.387334 2.420908 4.024891 0.000000 6.621412 6.721836 5.161725 4.248625 8.775612 8.637915 3.666016 3.674134 2.650360 4.142771 3.569131 2.435505 1.384913 4.034728 2.823436 0.000000 6.107260 7.619682 5.680701 4.848704 7.628917 7.691621 2.529988 3.157070 3.970467 4.481539 4.904702 3.849812 4.294631 1.534855 4.611160 5.343214 0.000000 7.839086 9.084276 7.008928 6.172529 9.760352 9.791339 2.528856 3.971400 3.180620 4.904083 4.489501 4.312679 3.889310 1.534705 5.354903 4.661704 2.520566 0.000000 4.494180 4.316613 3.969236 2.436032 6.930113 6.577565 4.608421 3.882135 4.259215 4.667862 4.891607 2.405538 2.771592 4.810515 1.405397 2.429072 5.592367 5.930473 0.000000 5.777270 5.645677 4.988831 3.718501 8.266499 7.959729 4.607878 4.268533 3.868441 4.888784 4.657767 2.785041 2.394311 4.814061 2.429654 1.403221 5.904391 5.634064 1.391823 0.000000 3.598776 3.512907 1.234389 1.358192 3.621936 3.735542 4.886593 3.409149 5.322903 4.020200 5.259440 3.148705 4.501300 5.421271 2.469672 5.185412 5.402547 6.931296 3.557593 4.785318 0.000000 3.174511 3.128339 2.358514 2.425151 2.206162 2.274284 6.085747 4.653061 6.704991 5.303143 6.644750 4.543175 5.922358 6.458108 3.785350 6.582292 6.139064 7.992021 4.743873 6.065861 1.483099 0.000000 2.372651 2.366239 3.712575 3.131447 2.129517 1.332200 7.113633 5.788040 7.765960 6.606503 7.879361 5.512964 6.855487 7.246056 4.546981 7.353966 6.823533 8.758814 5.255430 6.639850 2.677387 1.421675 0.000000 4.328481 4.281443 2.866299 3.685286 1.346569 2.233550 6.741975 5.287944 7.457703 5.706791 7.181963 5.493941 6.878310 7.236140 4.956305 7.675884 6.767128 8.759205 6.013219 7.285989 2.512298 1.387873 2.207238 0.000000 1.393632 1.382178 4.614441 3.327685 3.528936 2.404362 7.512255 6.330954 8.068005 7.316947 8.411102 5.759038 6.975574 7.429739 4.591602 7.233406 7.103663 8.873422 4.952291 6.319097 3.445611 2.652304 1.485779 3.677115 0.000000 5.681245 5.668798 5.355108 6.038532 1.457531 2.427878 9.045519 7.669173 9.894832 8.077377 9.597439 7.968545 9.365435 9.415374 7.389754 10.157275 8.689186 10.913396 8.370930 9.695499 4.986547 3.632222 3.518298 2.518585 4.814130 0.000000 7.608288 8.513591 5.218132 5.287658 8.298421 8.665739 1.097286 2.195124 2.198027 2.561786 2.562127 3.335677 3.339790 2.146697 4.647354 4.645822 2.765855 2.746139 5.660827 5.659024 5.543525 6.660179 7.757010 7.129525 8.294238 9.326559 0.000000 5.289544 6.089500 2.866459 2.968357 5.654167 5.992730 2.277281 1.087157 3.318173 2.238251 3.429875 2.212072 3.315542 2.987839 2.947765 4.571583 2.946201 4.430682 4.310139 4.958479 2.975404 3.978396 5.099425 4.496739 5.774770 6.770951 2.689152 0.000000 8.280207 8.827326 6.057421 5.762542 9.750153 9.909985 2.277879 3.319037 1.088720 3.429971 2.239938 3.311987 2.211231 2.985467 4.557704 2.925524 4.437270 2.973293 4.939019 4.285253 6.376352 7.757632 8.775436 8.536121 8.995144 10.966263 2.695356 4.325460 0.000000 7.589299 7.972224 3.728696 4.873634 7.112524 7.761620 2.809436 2.186381 3.182251 1.093098 2.206524 3.421755 3.876206 4.238966 4.512055 5.185440 4.603189 5.201615 5.685324 5.960146 4.545814 5.648524 6.991781 5.813670 7.852655 8.017612 2.540991 2.494203 4.053757 0.000000 6.857052 6.815565 2.578070 3.891755 6.555716 7.084868 3.362483 2.205336 3.215129 1.089033 2.227075 2.668181 3.240918 4.739151 3.447664 4.312321 5.316256 5.870252 4.476048 4.829828 3.548809 4.843941 6.190219 5.214354 6.954060 7.609925 3.638812 2.697312 4.210106 1.765690 0.000000 8.353598 8.327519 4.748628 5.368961 8.843772 9.220362 3.367590 3.221206 2.210552 2.224376 1.091926 3.249631 2.674411 4.745056 4.324094 3.433151 5.871011 5.339324 4.834480 4.466538 5.511910 6.946650 8.176071 7.522104 8.660457 9.972072 3.643124 4.211882 2.705963 2.964610 2.412168 0.000000 8.931785 9.267332 5.426074 6.090101 9.219454 9.707324 2.811379 3.186204 2.188044 2.208446 1.093161 3.879347 3.424952 4.240231 5.194861 4.495506 5.215574 4.603471 5.962436 5.673741 6.166718 7.490635 8.759339 7.906223 9.362047 10.239669 2.543855 4.053057 2.500433 2.356636 2.969370 1.766144 0.000000 5.800832 6.967322 5.420999 4.178822 8.078043 7.956237 2.153689 2.856572 2.839687 4.203947 4.196363 2.684147 2.676983 1.096355 3.406635 3.405524 2.142601 2.143286 3.985405 3.984779 5.120212 6.173847 6.832832 7.124822 6.823696 9.346692 3.048521 3.234958 3.201556 4.794106 4.912012 4.908371 4.785169 0.000000 7.635491 7.728275 6.169024 5.333261 9.854389 9.721993 4.204413 4.495928 2.967664 4.806825 3.910854 3.423054 2.156028 4.528564 3.908448 1.085057 5.961168 4.821620 3.412361 2.166251 6.256099 7.663246 8.435270 8.740284 8.278897 11.229561 5.081204 5.462287 2.847679 5.804267 5.047357 3.664920 4.679334 3.973176 0.000000 5.187509 6.706454 4.873078 4.026935 6.547029 6.604166 2.811357 2.850347 4.243979 4.273376 5.004657 3.522773 4.308326 2.190921 4.063238 5.373620 1.093402 3.484550 5.170157 5.729027 4.488652 5.104361 5.765930 5.721892 6.115504 7.618931 3.172824 2.327184 4.920374 4.417358 4.944819 5.916037 5.456314 2.483540 6.149867 0.000000 6.221454 7.931646 6.547502 5.440620 8.156755 8.085118 3.486638 4.166306 4.805087 5.542926 5.886209 4.648742 5.019809 2.179425 5.245848 5.896650 1.094812 2.734461 6.078576 6.365699 6.119602 6.738065 7.236164 7.422678 7.353032 9.209657 3.754982 3.938672 5.136207 5.697207 6.354887 6.821550 6.196769 2.503402 6.458883 1.765921 0.000000 6.955248 8.443551 6.071517 5.598931 7.960785 8.180845 2.777298 3.495352 4.293114 4.558547 5.003150 4.505018 4.917214 2.181161 5.405629 6.081688 1.096481 2.811173 6.479707 6.768033 5.950187 6.642409 7.423814 7.078407 7.866864 8.896823 2.562114 3.228827 4.715533 4.425957 5.475854 6.051280 5.101537 3.064609 6.645573 1.769828 1.768960 0.000000 7.908062 9.327895 7.714619 6.631550 10.159176 10.083085 3.486204 4.805762 4.179704 5.886071 5.547042 5.029917 4.674666 2.179743 5.897444 5.284089 2.741765 1.094779 6.379015 6.108140 7.487733 8.442814 9.064125 9.257427 9.053787 11.313163 3.744739 5.134115 3.951135 6.188037 6.819005 6.371282 5.697068 2.498723 5.426388 3.738602 2.498959 3.133711 0.000000 8.284338 9.339328 7.262587 6.432880 10.330593 10.339445 2.802528 4.252560 2.869589 5.000799 4.270509 4.348740 3.582793 2.190893 5.413229 4.140695 3.485186 1.093464 5.787373 5.243641 7.254704 8.436621 9.233146 9.274017 9.284896 11.539006 3.132310 4.923979 2.339640 5.432314 5.919441 4.963588 4.393193 2.490455 4.082392 4.343780 3.737545 3.827906 1.766007 0.000000 8.590002 9.853243 7.395421 6.837640 10.120388 10.275484 2.782630 4.287203 3.543174 5.004390 4.585423 4.932859 4.556160 2.180590 6.089563 5.467208 2.803414 1.096471 6.793843 6.527028 7.437358 8.469345 9.321031 9.094598 9.574109 11.183864 2.546471 4.689190 3.299069 5.084291 6.051222 5.520011 4.449824 3.064956 5.596248 3.824929 3.111367 2.649696 1.768908 1.769730 0.000000 4.044910 3.551760 4.324328 2.633767 6.756137 6.234775 5.613415 4.794543 5.340764 5.592973 5.926191 3.384089 3.856371 5.718438 2.151928 3.413162 6.355284 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0.3437314 0.1183954 0.1097575 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= 710 RedAO= T EigKep= 1.51D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.74D-07 NBFU= 706 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= 729 729 729 729 729 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.55603726225 -1215.55603726 1 1.210493082421e+03 -7.658661263725e+03 2.822970312191e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245623558 LenY= 4245081126 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= 49. Will process 50 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 15219 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 760000000 NMat= 147 IRICut= 367 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 150 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 147 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 2.79D+02 4.93D+00. AX will form 147 AO Fock derivatives at one time. 147 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 5.38D+01 1.54D+00. 147 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 5.11D-01 7.68D-02. 147 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 1.89D-03 3.86D-03. 147 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 4.68D-06 1.52D-04. 126 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 8.06D-09 4.91D-06. 41 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 1.10D-11 2.08D-07. 3 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.36D-14 1.04D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 905 with 150 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 348.80 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.321 -22.154 369.635 19.377 15.781 277.448 418.675 -18.439 407.911 25.444 22.244 307.990 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT184173.200S 2022-07-22T22:47:00.000 -24.70406 -24.70115 -19.09902 -14.41556 -14.35708 -14.35064 -10.35140 -10.29321 -10.22719 -10.22589 -10.21670 -10.21198 -10.19797 -10.17419 -10.17318 -10.17280 -10.17256 -10.17121 -10.17109 -10.17054 -10.16610 -10.16366 -10.15889 -10.15627 -10.14768 -10.14767 -1.26696 -1.20972 -1.08093 -1.05067 -0.94342 -0.89016 -0.87431 -0.83374 -0.81625 -0.78562 -0.76174 -0.75570 -0.73897 -0.71171 -0.69840 -0.68737 -0.67392 -0.65473 -0.62157 -0.60951 -0.60214 -0.59413 -0.57661 -0.57160 -0.56135 -0.55290 -0.54764 -0.54423 -0.52153 -0.50952 -0.49453 -0.49131 -0.48207 -0.47501 -0.45685 -0.45288 -0.44808 -0.44119 -0.43889 -0.43329 -0.42745 -0.42638 -0.42425 -0.42035 -0.41161 -0.41049 -0.40081 -0.39998 -0.39540 -0.37636 -0.37428 -0.36836 -0.36814 -0.35619 -0.35342 -0.33835 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2.95283 2.95859 2.95974 2.96749 2.98801 3.00131 3.02090 3.02262 3.02847 3.03666 3.04717 3.05980 3.06400 3.08155 3.08330 3.08634 3.10105 3.11392 3.16360 3.16947 3.17879 3.19909 3.21152 3.22561 3.24970 3.28879 3.30222 3.30313 3.31398 3.35529 3.38211 3.39469 3.40894 3.42046 3.44501 3.46485 3.49311 3.51293 3.55103 3.60860 3.61259 3.63643 3.66960 3.68578 3.68879 3.70702 3.72844 3.75158 3.76915 3.77641 3.79427 3.80181 3.81576 3.82084 3.82803 3.84741 3.85073 3.85210 3.85755 3.89960 3.95031 3.97371 3.97697 3.99077 4.00405 4.00728 4.03380 4.05522 4.07586 4.09193 4.11552 4.13381 4.14474 4.18253 4.21893 4.25552 4.28846 4.30589 4.33163 4.36875 4.37887 4.39457 4.43271 4.60082 4.76355 4.86653 4.87344 4.89384 4.98820 5.10631 5.13883 5.29928 5.43896 5.82746 6.35270 6.38616 6.41160 6.46546 6.57202 6.65728 23.62313 23.66723 23.76142 23.84823 23.87814 23.89151 23.89421 23.92736 23.95585 23.95652 23.96880 23.98329 23.99481 24.00231 24.04466 24.10088 24.10743 24.11268 24.14098 24.20843 35.50280 35.57167 35.66314 50.05037 66.75836 66.83087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.127238 -0.120421 -0.411186 0.016647 0.077260 -0.155442 0.167174 -0.209380 -0.029969 -0.464673 -0.614065 0.350196 -0.055146 0.006645 0.016899 0.012432 -0.591001 -0.556254 -0.200699 -0.343797 -0.499947 1.278478 -0.891889 -0.122423 -0.110036 -0.291313 0.148879 0.155662 0.147765 0.147659 0.162842 0.150011 0.153548 0.145790 0.142957 0.146003 0.147161 0.146139 0.146497 0.141889 0.144918 0.158226 0.157682 0.313238 0.185293 0.244894 0.182008 0.199927 0.200162 -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 24 25 26 F F O N N N C C C C C C C C C C C C C C C C C C C C -0.127238 -0.120421 -0.411186 0.329885 0.077260 -0.155442 0.316052 -0.053718 0.117795 -0.154172 -0.310506 0.350196 -0.055146 0.152435 0.016899 0.155388 -0.151698 -0.122950 -0.042473 -0.186116 -0.499947 1.278478 -0.891889 0.062870 0.134858 0.290784 -0.00000 1.21802088e+00 -1.44861454e+00 8.18152450e-01 3.99321171e+02 -2.21539597e+01 3.69635369e+02 1.93768294e+01 1.57813198e+01 2.77448301e+02 -9.5245 -4.0246 -0.0006 0.0001 0.0005 9.3161 17.4648 23.9223 43.1927 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.3410 23.7182 43.0642 46.5039 54.8874 71.1688 76.9835 79.2219 96.9272 113.4193 136.0726 169.0529 186.7299 187.9962 201.1341 213.4714 234.3732 240.3827 249.3631 250.0389 279.0650 293.7906 327.9942 356.0832 397.7652 410.8779 428.0243 436.2983 440.5614 471.2660 509.2039 510.7825 521.3724 542.0970 558.3295 575.6304 594.6636 624.5393 633.7838 666.4247 710.1111 722.7250 735.7774 769.2840 774.0040 799.8002 808.1227 816.3937 839.8308 861.3064 871.4228 873.3606 882.0501 892.3683 900.6178 917.8954 927.5724 937.4169 945.8212 953.2981 973.8952 981.5699 986.7044 1006.2907 1008.8679 1022.9311 1058.4496 1069.4908 1078.4536 1090.6744 1124.6670 1129.0193 1141.2814 1147.9787 1149.9813 1164.2892 1170.4211 1183.1123 1189.8906 1194.1159 1211.2393 1223.7531 1238.7322 1246.1595 1262.6241 1279.4755 1291.9449 1301.2231 1309.5714 1322.2498 1333.3283 1336.7037 1347.8414 1350.4092 1359.4608 1378.6946 1399.3904 1408.5933 1417.1212 1421.9362 1446.1630 1456.5045 1467.7248 1474.3544 1478.3527 1484.6275 1486.0767 1492.0043 1497.6194 1500.7099 1502.4160 1504.1257 1517.3362 1546.7045 1570.2698 1626.8077 1647.7179 1658.2532 3006.4639 3006.5697 3009.9584 3018.9728 3039.1497 3052.2830 3058.4666 3064.1898 3070.4724 3082.3347 3083.1281 3083.6288 3111.5295 3117.4667 3128.9641 3132.7782 3145.3332 3158.5763 3161.0506 3171.4688 3184.3793 3267.4035 3597.4408 6.2375 4.6140 4.2878 2.8236 7.5419 4.6405 1.2551 4.2848 6.0004 4.8681 5.8984 5.6843 5.7707 2.9046 2.2416 3.5833 1.3878 2.1365 2.0807 1.8394 3.1459 4.1690 2.6162 7.4428 3.7002 5.4577 3.2549 3.3138 3.8625 3.5708 3.9021 2.6455 1.6773 4.2615 4.6635 6.7530 4.1210 5.0842 4.3349 4.2359 5.0948 8.9912 4.8283 2.0209 2.6651 3.7284 4.9826 1.6086 4.1357 3.6557 1.6466 1.8400 2.4375 3.0469 3.2390 1.9071 2.0288 1.2804 6.1836 2.5849 1.6727 1.6717 2.0082 2.1533 1.8096 6.7650 6.2382 2.4254 1.9677 1.5733 1.7661 1.2927 1.4848 2.3155 1.3289 1.5650 1.9448 1.7564 1.9416 1.7433 1.7890 1.5024 1.1854 2.3471 1.8643 2.2853 1.9808 1.4961 1.3392 3.1366 1.6019 1.6782 1.3670 1.1213 1.9690 3.7380 1.2488 1.3657 1.2454 3.2838 1.7940 2.4149 1.0724 1.4619 1.0488 1.0803 1.0424 1.0666 2.0908 1.0490 1.2267 3.4762 2.1153 2.5422 4.9266 5.5490 6.6646 7.2546 1.0653 1.0510 1.0472 1.0772 1.0626 1.0660 1.0323 1.1007 1.0995 1.1008 1.1040 1.1012 1.0886 1.1000 1.0889 1.1071 1.0906 1.1059 1.0872 1.0915 1.0968 1.1005 1.0779 0.0010 0.0015 0.0047 0.0036 0.0134 0.0138 0.0044 0.0158 0.0332 0.0369 0.0643 0.0957 0.1186 0.0605 0.0534 0.0962 0.0449 0.0727 0.0762 0.0678 0.1443 0.2120 0.1658 0.5560 0.3449 0.5429 0.3513 0.3717 0.4417 0.4673 0.5961 0.4067 0.2686 0.7378 0.8565 1.3184 0.8586 1.1684 1.0259 1.1084 1.5137 2.7670 1.5401 0.7046 0.9407 1.4052 1.9172 0.6317 1.7186 1.5979 0.7367 0.8269 1.1173 1.4295 1.5479 0.9467 1.0284 0.6629 3.2592 1.3840 0.9348 0.9490 1.1520 1.2847 1.0852 4.1707 4.1177 1.6345 1.3484 1.1027 1.3162 0.9709 1.1394 1.7979 1.0354 1.2499 1.5697 1.4485 1.6197 1.4646 1.5464 1.3256 1.0717 2.1475 1.7511 2.2042 1.9479 1.4925 1.3531 3.2309 1.6779 1.7667 1.4632 1.2047 2.1441 4.1862 1.4408 1.5965 1.4736 3.9119 2.2106 3.0184 1.3611 1.8723 1.3505 1.4030 1.3563 1.3989 2.7629 1.3919 1.6315 4.6337 2.8694 3.5832 7.1572 8.6524 10.6609 11.7535 5.6733 5.5975 5.5899 5.7847 5.7825 5.8514 5.6894 6.0890 6.1076 6.1619 6.1829 6.1695 6.2094 6.2989 6.2810 6.4015 6.3569 6.5004 6.4008 6.4683 6.5529 6.9221 8.2189 0.7370 3.0093 3.9413 0.4385 2.9221 3.1654 0.3007 2.9192 5.8677 0.3760 3.9905 12.0775 5.3111 3.0600 1.2717 2.1842 1.5117 7.2862 3.5242 7.2551 6.3196 2.8212 1.6109 28.2009 4.1624 3.8486 2.8330 1.6013 5.5623 4.4944 5.1584 42.5844 65.0438 6.5331 13.6834 10.4747 5.3747 9.9234 3.5440 21.9058 2.3868 2.9808 26.1214 16.5569 99.0923 60.5172 35.0482 12.5508 15.9659 6.9634 7.7333 6.2144 3.2314 13.2241 2.8687 1.0710 3.9409 2.6968 293.6663 39.0631 1.1269 1.7629 2.8560 5.1723 7.4641 140.9027 53.7357 10.2135 1.0675 66.7414 4.7361 13.2500 16.7704 55.2202 1.0057 3.5323 5.9720 7.8461 95.6819 82.5182 2.0744 2.1264 0.7899 2.8652 3.2169 79.6377 143.9662 8.4633 4.2861 24.5492 5.1300 87.4801 9.3698 8.2190 21.5018 20.1961 12.1459 1.1934 6.9756 12.6184 54.3114 24.1408 21.7940 36.8111 1.4895 0.3027 4.3990 6.4922 46.0761 16.5056 33.3675 44.6377 65.6110 440.3257 400.9906 22.9846 18.8482 464.6014 21.1195 30.6839 29.3733 116.4780 53.7791 103.3451 34.2759 1.7106 145.7084 28.8803 9.4303 115.3645 82.9347 44.5466 43.4693 9.5482 12.8392 4.4148 2.7496 21.8215 21.5903 9.4680 194.1919 -0.11 -0.14 0.09 0.04 -0.01 0.21 0.04 0.15 -0.15 -0.01 0.05 -0.07 -0.04 -0.01 -0.05 -0.06 -0.07 0.06 0.06 0.01 0.06 0.04 0.01 0.03 0.02 -0.05 0.03 0.04 -0.06 0.07 0.02 -0.10 0.06 0.01 0.01 -0.03 -0.01 -0.03 -0.03 0.07 0.07 0.04 -0.01 0.03 -0.08 -0.04 -0.05 -0.09 0.11 0.14 0.06 0.08 0.05 0.07 -0.04 0.02 -0.13 -0.05 -0.02 -0.14 0.01 0.09 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Gaussian 16 22-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction isopyrazam_syn CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 95 95 2409.6965791462 49 49 49 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 -0.0543007732 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.200406 0.000000 4.832675 4.565795 0.000000 3.043353 3.252504 2.276051 0.000000 4.372714 4.351718 4.159001 4.610975 0.000000 3.377468 3.379354 4.584671 4.395016 1.344789 0.000000 6.786523 7.643027 4.695536 4.433946 7.900304 8.129045 0.000000 5.818531 6.437308 3.136955 3.188537 6.500855 6.789518 1.561592 0.000000 7.429953 7.931979 4.979312 4.795131 8.683964 8.878988 1.562207 2.272485 0.000000 7.025170 7.294574 3.259081 4.153384 7.023399 7.519906 2.400744 1.561106 2.443796 0.000000 8.002511 8.246241 4.573106 5.107131 8.492156 8.891522 2.400896 2.447506 1.559468 1.560725 0.000000 5.223807 5.599750 3.117758 2.465134 6.649389 6.693832 2.362499 1.512948 2.341968 2.466175 2.879667 0.000000 6.365495 6.682170 4.356025 3.744503 8.046567 8.067608 2.366142 2.344410 1.514386 2.876290 2.467584 1.407869 0.000000 6.466387 7.674392 5.557567 4.704737 8.239256 8.277240 1.535812 2.643718 2.644470 3.860951 3.860784 3.034675 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3.621936 3.735542 4.886593 3.409149 5.322903 4.020200 5.259440 3.148705 4.501300 5.421271 2.469672 5.185412 5.402547 6.931296 3.557593 4.785318 0.000000 3.174511 3.128339 2.358514 2.425151 2.206162 2.274284 6.085747 4.653061 6.704991 5.303143 6.644750 4.543175 5.922358 6.458108 3.785350 6.582292 6.139064 7.992021 4.743873 6.065861 1.483099 0.000000 2.372651 2.366239 3.712575 3.131447 2.129517 1.332200 7.113633 5.788040 7.765960 6.606503 7.879361 5.512964 6.855487 7.246056 4.546981 7.353966 6.823533 8.758814 5.255430 6.639850 2.677387 1.421675 0.000000 4.328481 4.281443 2.866299 3.685286 1.346569 2.233550 6.741975 5.287944 7.457703 5.706791 7.181963 5.493941 6.878310 7.236140 4.956305 7.675884 6.767128 8.759205 6.013219 7.285989 2.512298 1.387873 2.207238 0.000000 1.393632 1.382178 4.614441 3.327685 3.528936 2.404362 7.512255 6.330954 8.068005 7.316947 8.411102 5.759038 6.975574 7.429739 4.591602 7.233406 7.103663 8.873422 4.952291 6.319097 3.445611 2.652304 1.485779 3.677115 0.000000 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6.355284 6.864439 1.084829 2.154538 3.723250 4.664250 4.918157 5.997544 4.384065 8.205593 6.661254 5.069717 6.017050 6.579694 5.290272 5.826983 7.006021 4.838746 4.310227 5.833355 6.754005 7.283440 7.221193 6.760151 7.758931 0.000000 6.304111 6.007009 5.911907 4.577851 9.040902 8.634786 5.618028 5.350950 4.788669 5.924154 5.587151 3.869582 3.381009 5.728275 3.407073 2.159806 6.842770 6.410369 2.143374 1.084669 5.662995 6.866486 7.309642 8.128020 6.822840 10.481864 6.664680 6.035780 5.054145 7.004372 5.821424 5.284634 6.572644 4.841013 2.495538 6.700899 7.212448 7.740564 6.796508 5.924430 7.346425 2.472576 0.000000 2.091961 2.661078 3.166018 1.010578 4.584896 4.092909 5.038294 3.954574 5.493068 5.075090 5.980213 3.203576 4.389603 5.023360 2.078128 4.743562 5.022062 6.461429 2.714958 4.041850 2.049171 2.563199 2.787077 3.915568 2.609716 6.029928 5.922106 3.640107 6.394117 5.764521 4.884878 6.274571 6.952721 4.378950 5.805890 4.166162 5.428736 5.864855 6.764597 6.774461 7.198782 2.619959 4.772588 0.000000 5.300883 5.243593 2.806823 4.196882 2.126800 3.248675 6.633616 5.174795 7.342163 5.340953 6.868364 5.604200 6.943207 7.305156 5.297632 7.855904 6.857947 8.791915 6.451130 7.628411 2.904261 2.240722 3.271948 1.078065 4.725473 2.824723 6.880849 4.398422 8.426382 5.289157 4.825586 7.218261 7.492318 7.335312 8.884575 5.870973 7.618605 7.022699 9.381307 9.303668 9.013425 6.574699 8.527282 4.622699 0.000000 2.015753 2.015859 5.629018 4.411967 3.831326 2.520166 8.529093 7.377345 9.128085 8.379922 9.492220 6.830382 8.034518 8.366064 5.659957 8.254250 7.945462 9.785970 5.946521 7.291393 4.485588 3.521947 2.156031 4.314015 1.088879 4.902478 9.294871 6.774998 10.042452 8.880266 8.016727 9.749204 10.434295 7.751875 9.284760 6.952572 8.105510 8.700436 9.895099 10.231411 10.490380 5.297587 7.722922 3.655021 5.391041 0.000000 6.409772 6.372621 5.249303 6.305717 2.077773 3.309829 8.922386 7.540971 9.762493 7.768519 9.314845 7.993434 9.365045 9.432303 7.569149 10.246632 8.727950 10.907660 8.639800 9.906966 5.124890 3.956303 4.199616 2.628869 5.603845 1.088617 9.097164 6.654627 10.838452 7.592627 7.288187 9.692276 9.876081 9.470938 11.296631 7.695995 9.341229 8.822149 11.386575 11.528878 11.087295 8.585560 10.747375 6.458615 2.490215 5.827601 0.000000 6.093486 5.766258 5.950142 6.614593 2.091207 2.716131 9.915052 8.491866 10.672989 8.855603 10.351615 8.666224 10.049347 10.303777 7.974336 10.748092 9.642760 11.818628 8.838362 10.183763 5.576554 4.200274 3.896554 3.215348 5.042978 1.090526 10.247505 7.649108 11.750713 8.856084 8.297694 10.642507 11.037020 10.167487 11.821927 8.563447 10.153486 9.901616 12.219292 12.400682 12.134202 8.563832 10.900279 6.566412 3.576260 4.982535 1.781689 0.000000 5.788400 6.120047 6.044765 6.496800 2.093526 2.743425 9.323059 8.046380 10.302419 8.586460 10.107980 8.414125 9.820685 9.550671 7.868825 10.647447 8.672424 11.014205 8.878646 10.207128 5.567927 4.189022 3.905857 3.198596 5.077756 1.090768 9.570314 7.074869 11.350951 8.478419 8.234359 10.572948 10.716185 9.508758 11.721404 7.608843 9.094672 8.849488 11.330331 11.718275 11.262479 8.722013 11.006689 6.380029 3.546899 5.041893 1.782421 1.784247 0.000000 C20H23F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.62,1.7286,1.9749;3.3085,2.6253,.0871;.8589,-.7412,-1.7872;.6258,.7989,-.1276;4.6118,-1.5185,-.172;4.8155,-.3712,.4992;-3.2637,-1.2638,.3988;-1.8779,-1.1666,-.3144;-3.9843,-.3977,-.6833;-2.2361,-1.7595,-1.7135;-3.6841,-1.2341,-1.9648;-1.7669,.3316,-.4932;-3.0707,.8094,-.725;-3.3401,-.7767,1.8534;-.7019,1.2191,-.4394;-3.3217,2.158,-.9155;-2.4299,-1.6148,2.7616;-4.786,-.8109,2.3668;-.9506,2.5912,-.6143;-2.2425,3.0524,-.8501;1.3301,-.1312,-.823;2.7132,-.4121,-.3674;3.6742,.3077,.394;3.3789,-1.5807,-.7099;3.6304,1.6555,1.0178;5.6712,-2.5167,-.2487;-3.6325,-2.2967,.366;-1.0306,-1.6464,.169;-5.0392,-.1783,-.5274;-2.2128,-2.8514,-1.6671;-1.5258,-1.4393,-2.4743;-3.7631,-.6293,-2.8705;-4.3987,-2.0571,-2.0478;-2.9918,.2621,1.8942;-4.3294,2.5221,-1.0873;-1.3796,-1.538,2.4673;-2.5073,-1.2842,3.8024;-2.7118,-2.6739,2.727;-4.8385,-.4751,3.4075;-5.4425,-.1652,1.7772;-5.1908,-1.829,2.325;-.1207,3.2876,-.5587;-2.4124,4.1161,-.9774;1.0755,1.2857,.6353;3.0456,-2.4283,-1.2867;4.5683,1.9292,1.4984;5.3204,-3.3469,-.8593;6.5564,-2.0728,-.7055;5.9126,-2.8728,.7537; 0.3437314 0.1183954 0.1097575 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= 710 RedAO= T EigKep= 1.51D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.74D-07 NBFU= 706 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= 729 729 729 729 729 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.55603726236 -1215.55603726 1 1.210493083971e+03 -7.658661261662e+03 2.822970308577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245623558 LenY= 4245081126 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. PT1485.900S 2022-07-22T22:48:06.000 -24.70406 -24.70115 -19.09902 -14.41556 -14.35708 -14.35064 -10.35140 -10.29321 -10.22719 -10.22589 -10.21670 -10.21198 -10.19797 -10.17419 -10.17318 -10.17280 -10.17256 -10.17121 -10.17109 -10.17054 -10.16610 -10.16366 -10.15889 -10.15627 -10.14768 -10.14767 -1.26696 -1.20972 -1.08093 -1.05067 -0.94342 -0.89016 -0.87431 -0.83374 -0.81625 -0.78562 -0.76174 -0.75570 -0.73897 -0.71171 -0.69840 -0.68737 -0.67392 -0.65473 -0.62157 -0.60951 -0.60214 -0.59413 -0.57661 -0.57160 -0.56135 -0.55290 -0.54764 -0.54423 -0.52153 -0.50952 -0.49453 -0.49131 -0.48207 -0.47501 -0.45685 -0.45288 -0.44808 -0.44119 -0.43889 -0.43329 -0.42745 -0.42638 -0.42425 -0.42035 -0.41161 -0.41049 -0.40081 -0.39998 -0.39540 -0.37636 -0.37428 -0.36836 -0.36814 -0.35619 -0.35342 -0.33835 -0.33372 -0.33243 -0.32458 -0.31722 -0.31544 -0.30781 -0.29884 -0.28911 -0.28448 -0.28032 -0.26770 -0.23933 -0.23694 -0.03916 -0.02130 -0.01160 -0.00659 0.00341 0.01207 0.01557 0.01989 0.02405 0.02646 0.03388 0.03692 0.04025 0.04191 0.04310 0.04824 0.05097 0.05414 0.05764 0.06200 0.06604 0.06783 0.07043 0.07135 0.07485 0.07954 0.08370 0.08615 0.08937 0.09246 0.09555 0.09654 0.10119 0.10310 0.10589 0.10895 0.11292 0.11842 0.12278 0.12358 0.12974 0.13143 0.13581 0.13789 0.14176 0.14396 0.14707 0.14882 0.15185 0.15289 0.15569 0.15947 0.16006 0.16397 0.16747 0.16886 0.17263 0.17585 0.17708 0.18182 0.18276 0.18434 0.18661 0.18857 0.18982 0.19130 0.19229 0.19733 0.19803 0.20190 0.20310 0.20709 0.20868 0.21194 0.21516 0.21684 0.21914 0.22140 0.22232 0.22371 0.22417 0.22794 0.22942 0.23152 0.23645 0.24003 0.24097 0.24536 0.24719 0.24829 0.25125 0.25176 0.25296 0.25594 0.25709 0.26101 0.26172 0.26444 0.26975 0.27202 0.27255 0.27523 0.27885 0.28119 0.28375 0.28548 0.28989 0.29393 0.29500 0.29639 0.30060 0.30326 0.30600 0.30929 0.31407 0.31508 0.31888 0.32242 0.32514 0.33217 0.33361 0.33767 0.34141 0.34556 0.34887 0.35394 0.35550 0.35775 0.36738 0.36797 0.37128 0.37486 0.37598 0.38169 0.38820 0.39077 0.39305 0.39599 0.40316 0.41041 0.41315 0.41428 0.41948 0.42573 0.43444 0.43741 0.45285 0.45507 0.45922 0.45942 0.46336 0.47131 0.47560 0.47939 0.48747 0.49139 0.49592 0.50107 0.51632 0.52022 0.52243 0.52895 0.53131 0.53430 0.54438 0.54941 0.55530 0.56248 0.56396 0.57107 0.57485 0.58209 0.58894 0.59300 0.60346 0.60565 0.60720 0.61085 0.61602 0.62219 0.62235 0.63108 0.64001 0.64251 0.64808 0.65345 0.65859 0.66622 0.66980 0.67484 0.67923 0.68326 0.68394 0.68591 0.68998 0.69406 0.69688 0.70536 0.70805 0.71337 0.71631 0.72273 0.72496 0.72789 0.73039 0.73638 0.74007 0.74435 0.74552 0.74779 0.75368 0.75597 0.75741 0.76554 0.76716 0.77162 0.77565 0.78271 0.78456 0.79483 0.79780 0.80145 0.81096 0.81290 0.82136 0.82754 0.82963 0.83320 0.84689 0.85078 0.85399 0.86043 0.86305 0.87163 0.87619 0.87993 0.89177 0.89559 0.90209 0.90652 0.91034 0.92732 0.93671 0.94088 0.95279 0.97338 0.97629 0.98130 0.98715 0.99195 0.99892 1.00241 1.01036 1.02515 1.03391 1.03863 1.05894 1.06350 1.06605 1.07211 1.07867 1.08994 1.10041 1.10693 1.10831 1.11420 1.12266 1.13100 1.14338 1.15311 1.15492 1.16873 1.17940 1.19070 1.19655 1.20422 1.21591 1.23309 1.24684 1.26237 1.28072 1.29024 1.29350 1.30034 1.30500 1.32144 1.32444 1.32838 1.34487 1.35041 1.36909 1.37594 1.38546 1.40962 1.41758 1.42539 1.43235 1.43868 1.44426 1.44986 1.46375 1.47248 1.47591 1.47982 1.48743 1.49942 1.50501 1.50852 1.51383 1.52093 1.52424 1.52788 1.53319 1.53769 1.54348 1.55066 1.56240 1.56457 1.56554 1.57955 1.58383 1.59250 1.59316 1.59890 1.60501 1.61550 1.61866 1.62208 1.62755 1.63221 1.63439 1.64490 1.64913 1.65399 1.65633 1.66036 1.66417 1.67170 1.67474 1.68746 1.69275 1.69632 1.71396 1.71930 1.72800 1.73092 1.74374 1.74692 1.75106 1.75934 1.76495 1.76988 1.77954 1.79437 1.80559 1.80913 1.81302 1.82081 1.82222 1.83109 1.83581 1.83858 1.84502 1.86074 1.86701 1.87611 1.87939 1.88071 1.89109 1.90573 1.91686 1.92212 1.92347 1.93375 1.94021 1.95392 1.96144 1.96583 1.97456 1.97778 1.98058 2.00108 2.00538 2.01220 2.02019 2.03148 2.03554 2.04124 2.04971 2.05255 2.05413 2.06205 2.06714 2.07081 2.08005 2.09150 2.09802 2.11023 2.13958 2.14584 2.16330 2.17360 2.18267 2.19053 2.19497 2.19869 2.20466 2.21398 2.22487 2.24272 2.25959 2.27058 2.28573 2.30311 2.30384 2.31805 2.32715 2.33518 2.34981 2.35917 2.37404 2.37713 2.39549 2.41379 2.41744 2.43528 2.43886 2.44395 2.45225 2.46895 2.47920 2.48100 2.48391 2.49933 2.50615 2.50945 2.52087 2.53770 2.54297 2.54933 2.55827 2.57270 2.57469 2.58504 2.58747 2.58882 2.61524 2.61864 2.62994 2.64172 2.65756 2.66037 2.66269 2.69564 2.69619 2.71551 2.72058 2.72568 2.72823 2.73454 2.74370 2.74760 2.75352 2.75740 2.77023 2.77335 2.77753 2.78624 2.78911 2.79866 2.80141 2.81032 2.81911 2.83195 2.84581 2.85699 2.86436 2.87598 2.88079 2.89011 2.89875 2.90951 2.92165 2.92540 2.93885 2.95283 2.95859 2.95974 2.96749 2.98801 3.00131 3.02090 3.02262 3.02847 3.03666 3.04717 3.05980 3.06400 3.08155 3.08330 3.08634 3.10105 3.11392 3.16360 3.16947 3.17879 3.19909 3.21152 3.22561 3.24970 3.28879 3.30222 3.30313 3.31398 3.35529 3.38211 3.39469 3.40894 3.42046 3.44501 3.46484 3.49311 3.51293 3.55103 3.60860 3.61259 3.63643 3.66960 3.68578 3.68879 3.70702 3.72844 3.75158 3.76915 3.77641 3.79427 3.80181 3.81576 3.82084 3.82803 3.84741 3.85073 3.85210 3.85755 3.89960 3.95031 3.97371 3.97697 3.99077 4.00405 4.00728 4.03380 4.05522 4.07586 4.09193 4.11552 4.13381 4.14474 4.18253 4.21893 4.25552 4.28846 4.30589 4.33163 4.36875 4.37887 4.39457 4.43271 4.60082 4.76355 4.86653 4.87344 4.89384 4.98820 5.10631 5.13883 5.29928 5.43896 5.82746 6.35270 6.38616 6.41160 6.46546 6.57202 6.65728 23.62313 23.66723 23.76142 23.84823 23.87814 23.89151 23.89421 23.92736 23.95585 23.95652 23.96880 23.98329 23.99481 24.00231 24.04466 24.10088 24.10743 24.11268 24.14098 24.20843 35.50280 35.57167 35.66314 50.05037 66.75836 66.83087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.127238 -0.120421 -0.411185 0.016647 0.077260 -0.155442 0.167173 -0.209380 -0.029969 -0.464673 -0.614065 0.350196 -0.055146 0.006645 0.016899 0.012432 -0.591001 -0.556254 -0.200699 -0.343797 -0.499947 1.278479 -0.891889 -0.122423 -0.110036 -0.291313 0.148879 0.155662 0.147765 0.147659 0.162842 0.150011 0.153548 0.145790 0.142957 0.146003 0.147161 0.146139 0.146497 0.141889 0.144918 0.158226 0.157682 0.313238 0.185293 0.244894 0.182008 0.199927 0.200162 -0.00000 3.0959 -3.6820 2.0795 5.2408 -119.3441 -139.7227 -165.2456 -18.7097 -0.6846 1.5571 22.0933 1.7148 -23.8081 -18.7097 -0.6846 1.5571 186.0738 -9.1453 27.2408 67.8288 -92.2643 -25.4992 23.5477 6.3591 -5.8067 21.8675 -8892.5953 -2318.8073 -1781.5651 -499.2063 -8.3265 -156.3601 43.9054 23.2012 42.2692 -1680.7733 -1943.3129 -719.4617 106.7253 19.9678 16.9896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-320 APULGAR 2022-07-22T00:00:00.000 0 Wavefunction isopyrazam_syn CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.5560373 RMSD=3.681e-09 Dipole=1.2062919,1.6635681,0.1697881 Quadrupole=16.9570468,-6.5648352,-10.3922116,11.5125947,7.3844299,9.0044561 PG=C01 [X(C20H23F2N3O1)] 0 2.3892820586 -0.0658789152 -2.7500424593 0 3.1497836177 -1.9160781366 -1.8334249203 0 0.8628035886 -0.4145747522 1.821940377 0 0.5183607391 -0.6318620959 -0.4173796801 0 4.5482681301 1.2339566696 0.8234477357 0 4.6959013329 0.7335399235 -0.4160059302 0 -3.3492078104 1.2744242719 0.6159961242 0 -1.9328368444 0.7821153751 1.0519957886 0 -4.0341304739 -0.0805210974 0.9840924964 0 -2.2107869894 0.3978393398 2.5393183496 0 -3.6553137207 -0.1912624209 2.4927923173 0 -1.84383031 -0.5146613959 0.2777473303 0 -3.144398626 -1.0522409182 0.2374315556 0 -3.5057214147 1.7706118832 -0.8290025696 0 -0.8009684018 -1.1725675119 -0.3580943503 0 -3.413302791 -2.2420906317 -0.4182611958 0 -2.6235936514 3.0001025118 -1.0858725404 0 -4.9737256403 2.0907022882 -1.1417709196 0 -1.0688543528 -2.371610413 -1.0404964462 0 -2.3569018422 -2.8982360487 -1.0682768841 0 1.2742719728 -0.3067163682 0.6631585469 0 2.6391959218 0.2115369556 0.4024331244 0 3.5473381252 0.1154492625 -0.6871560707 0 3.344330427 0.9400909535 1.3501591194 0 3.4460191825 -0.5761200638 -1.9982644119 0 5.6302093735 1.9938986429 1.4368717714 0 -3.6948581636 2.0697497658 1.2883196208 0 -1.1002688733 1.4681109415 0.9172711073 0 -5.0996116081 -0.1739084762 0.7807692531 0 -2.1675801017 1.2932642643 3.16478652 0 -1.4712058458 -0.3094585153 2.9118000846 0 -3.7027859706 -1.2229381945 2.8473245427 0 -4.3481850971 0.4022995113 3.0949664332 0 -3.1810314772 0.975263898 -1.5101729602 0 -4.4186318026 -2.6489336382 -0.452030115 0 -1.5621082152 2.7742132429 -0.9526450306 0 -2.7579781175 3.3691927199 -2.1077952263 0 -2.8818637317 3.8163085162 -0.4007628034 0 -5.0832885028 2.4559004423 -2.1680108589 0 -5.6140424481 1.210972289 -1.0334471126 0 -5.3552317814 2.8683543668 -0.4694921842 0 -0.2569412017 -2.8798096969 -1.5497953625 0 -2.542109093 -3.8224649245 -1.6049381693 0 0.9206508177 -0.5487709303 -1.3407033706 0 3.056640279 1.2580576085 2.3392782246 0 4.3538808549 -0.4889435953 -2.5931124658 0 5.3263325966 2.2773204053 2.4430618236 0 6.5272261626 1.3755532757 1.4843721285 0 5.8300807626 2.8890322578 0.8464808419 Gaussian 16 22-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3893,-.0659,-2.75;3.1498,-1.9161,-1.8334;.8628,-.4146,1.8219;.5184,-.6319,-.4174;4.5483,1.234,.8234;4.6959,.7335,-.416;-3.3492,1.2744,.616;-1.9328,.7821,1.052;-4.0341,-.0805,.9841;-2.2108,.3978,2.5393;-3.6553,-.1913,2.4928;-1.8438,-.5147,.2777;-3.1444,-1.0522,.2374;-3.5057,1.7706,-.829;-.801,-1.1726,-.3581;-3.4133,-2.2421,-.4183;-2.6236,3.0001,-1.0859;-4.9737,2.0907,-1.1418;-1.0689,-2.3716,-1.0405;-2.3569,-2.8982,-1.0683;1.2743,-.3067,.6632;2.6392,.2115,.4024;3.5473,.1154,-.6872;3.3443,.9401,1.3502;3.446,-.5761,-1.9983;5.6302,1.9939,1.4369;-3.6949,2.0697,1.2883;-1.1003,1.4681,.9173;-5.0996,-.1739,.7808;-2.1676,1.2933,3.1648;-1.4712,-.3095,2.9118;-3.7028,-1.2229,2.8473;-4.3482,.4023,3.095;-3.181,.9753,-1.5102;-4.4186,-2.6489,-.452;-1.5621,2.7742,-.9526;-2.758,3.3692,-2.1078;-2.8819,3.8163,-.4008;-5.0833,2.4559,-2.168;-5.614,1.211,-1.0334;-5.3552,2.8684,-.4695;-.2569,-2.8798,-1.5498;-2.5421,-3.8225,-1.6049;.9207,-.5488,-1.3407;3.0566,1.2581,2.3393;4.3539,-.4889,-2.5931;5.3263,2.2773,2.4431;6.5272,1.3756,1.4844;5.8301,2.889,.8465; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/octa #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum isopyrazam_syn CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 736 A 710 A 710 1120 736 95 95 2409.6965791462 49 49 49 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 -0.0543007732 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.200406 0.000000 4.832675 4.565795 0.000000 3.043353 3.252504 2.276051 0.000000 4.372714 4.351718 4.159001 4.610975 0.000000 3.377468 3.379354 4.584671 4.395016 1.344789 0.000000 6.786523 7.643027 4.695536 4.433946 7.900304 8.129045 0.000000 5.818531 6.437308 3.136955 3.188537 6.500855 6.789518 1.561592 0.000000 7.429953 7.931979 4.979312 4.795131 8.683964 8.878988 1.562207 2.272485 0.000000 7.025170 7.294574 3.259081 4.153384 7.023399 7.519906 2.400744 1.561106 2.443796 0.000000 8.002511 8.246241 4.573106 5.107131 8.492156 8.891522 2.400896 2.447506 1.559468 1.560725 0.000000 5.223807 5.599750 3.117758 2.465134 6.649389 6.693832 2.362499 1.512948 2.341968 2.466175 2.879667 0.000000 6.365495 6.682170 4.356025 3.744503 8.046567 8.067608 2.366142 2.344410 1.514386 2.876290 2.467584 1.407869 0.000000 6.466387 7.674392 5.557567 4.704737 8.239256 8.277240 1.535812 2.643718 2.644470 3.860951 3.860784 3.034675 3.039134 0.000000 4.138100 4.282272 2.845214 1.427062 5.983455 5.818262 3.664716 2.662755 3.667065 3.584518 4.151843 1.387334 2.420908 4.024891 0.000000 6.621412 6.721836 5.161725 4.248625 8.775612 8.637915 3.666016 3.674134 2.650360 4.142771 3.569131 2.435505 1.384913 4.034728 2.823436 0.000000 6.107260 7.619682 5.680701 4.848704 7.628917 7.691621 2.529988 3.157070 3.970467 4.481539 4.904702 3.849812 4.294631 1.534855 4.611160 5.343214 0.000000 7.839086 9.084276 7.008928 6.172529 9.760352 9.791339 2.528856 3.971400 3.180620 4.904083 4.489501 4.312679 3.889310 1.534705 5.354903 4.661704 2.520566 0.000000 4.494180 4.316613 3.969236 2.436032 6.930113 6.577565 4.608421 3.882135 4.259215 4.667862 4.891607 2.405538 2.771592 4.810515 1.405397 2.429072 5.592367 5.930473 0.000000 5.777270 5.645677 4.988831 3.718501 8.266499 7.959729 4.607878 4.268533 3.868441 4.888784 4.657767 2.785041 2.394311 4.814061 2.429654 1.403221 5.904391 5.634064 1.391823 0.000000 3.598776 3.512907 1.234389 1.358192 3.621936 3.735542 4.886593 3.409149 5.322903 4.020200 5.259440 3.148705 4.501300 5.421271 2.469672 5.185412 5.402547 6.931296 3.557593 4.785318 0.000000 3.174511 3.128339 2.358514 2.425151 2.206162 2.274284 6.085747 4.653061 6.704991 5.303143 6.644750 4.543175 5.922358 6.458108 3.785350 6.582292 6.139064 7.992021 4.743873 6.065861 1.483099 0.000000 2.372651 2.366239 3.712575 3.131447 2.129517 1.332200 7.113633 5.788040 7.765960 6.606503 7.879361 5.512964 6.855487 7.246056 4.546981 7.353966 6.823533 8.758814 5.255430 6.639850 2.677387 1.421675 0.000000 4.328481 4.281443 2.866299 3.685286 1.346569 2.233550 6.741975 5.287944 7.457703 5.706791 7.181963 5.493941 6.878310 7.236140 4.956305 7.675884 6.767128 8.759205 6.013219 7.285989 2.512298 1.387873 2.207238 0.000000 1.393632 1.382178 4.614441 3.327685 3.528936 2.404362 7.512255 6.330954 8.068005 7.316947 8.411102 5.759038 6.975574 7.429739 4.591602 7.233406 7.103663 8.873422 4.952291 6.319097 3.445611 2.652304 1.485779 3.677115 0.000000 5.681245 5.668798 5.355108 6.038532 1.457531 2.427878 9.045519 7.669173 9.894832 8.077377 9.597439 7.968545 9.365435 9.415374 7.389754 10.157275 8.689186 10.913396 8.370930 9.695499 4.986547 3.632222 3.518298 2.518585 4.814130 0.000000 7.608288 8.513591 5.218132 5.287658 8.298421 8.665739 1.097286 2.195124 2.198027 2.561786 2.562127 3.335677 3.339790 2.146697 4.647354 4.645822 2.765855 2.746139 5.660827 5.659024 5.543525 6.660179 7.757010 7.129525 8.294238 9.326559 0.000000 5.289544 6.089500 2.866459 2.968357 5.654167 5.992730 2.277281 1.087157 3.318173 2.238251 3.429875 2.212072 3.315542 2.987839 2.947765 4.571583 2.946201 4.430682 4.310139 4.958479 2.975404 3.978396 5.099425 4.496739 5.774770 6.770951 2.689152 0.000000 8.280207 8.827326 6.057421 5.762542 9.750153 9.909985 2.277879 3.319037 1.088720 3.429971 2.239938 3.311987 2.211231 2.985467 4.557704 2.925524 4.437270 2.973293 4.939019 4.285253 6.376352 7.757632 8.775436 8.536121 8.995144 10.966263 2.695356 4.325460 0.000000 7.589299 7.972224 3.728696 4.873634 7.112524 7.761620 2.809436 2.186381 3.182251 1.093098 2.206524 3.421755 3.876206 4.238966 4.512055 5.185440 4.603189 5.201615 5.685324 5.960146 4.545814 5.648524 6.991781 5.813670 7.852655 8.017612 2.540991 2.494203 4.053757 0.000000 6.857052 6.815565 2.578070 3.891755 6.555716 7.084868 3.362483 2.205336 3.215129 1.089033 2.227075 2.668181 3.240918 4.739151 3.447664 4.312321 5.316256 5.870252 4.476048 4.829828 3.548809 4.843941 6.190219 5.214354 6.954060 7.609925 3.638812 2.697312 4.210106 1.765690 0.000000 8.353598 8.327519 4.748628 5.368961 8.843772 9.220362 3.367590 3.221206 2.210552 2.224376 1.091926 3.249631 2.674411 4.745056 4.324094 3.433151 5.871011 5.339324 4.834480 4.466538 5.511910 6.946650 8.176071 7.522104 8.660457 9.972072 3.643124 4.211882 2.705963 2.964610 2.412168 0.000000 8.931785 9.267332 5.426074 6.090101 9.219454 9.707324 2.811379 3.186204 2.188044 2.208446 1.093161 3.879347 3.424952 4.240231 5.194861 4.495506 5.215574 4.603471 5.962436 5.673741 6.166718 7.490635 8.759339 7.906223 9.362047 10.239669 2.543855 4.053057 2.500433 2.356636 2.969370 1.766144 0.000000 5.800832 6.967322 5.420999 4.178822 8.078043 7.956237 2.153689 2.856572 2.839687 4.203947 4.196363 2.684147 2.676983 1.096355 3.406635 3.405524 2.142601 2.143286 3.985405 3.984779 5.120212 6.173847 6.832832 7.124822 6.823696 9.346692 3.048521 3.234958 3.201556 4.794106 4.912012 4.908371 4.785169 0.000000 7.635491 7.728275 6.169024 5.333261 9.854389 9.721993 4.204413 4.495928 2.967664 4.806825 3.910854 3.423054 2.156028 4.528564 3.908448 1.085057 5.961168 4.821620 3.412361 2.166251 6.256099 7.663246 8.435270 8.740284 8.278897 11.229561 5.081204 5.462287 2.847679 5.804267 5.047357 3.664920 4.679334 3.973176 0.000000 5.187509 6.706454 4.873078 4.026935 6.547029 6.604166 2.811357 2.850347 4.243979 4.273376 5.004657 3.522773 4.308326 2.190921 4.063238 5.373620 1.093402 3.484550 5.170157 5.729027 4.488652 5.104361 5.765930 5.721892 6.115504 7.618931 3.172824 2.327184 4.920374 4.417358 4.944819 5.916037 5.456314 2.483540 6.149867 0.000000 6.221454 7.931646 6.547502 5.440620 8.156755 8.085118 3.486638 4.166306 4.805087 5.542926 5.886209 4.648742 5.019809 2.179425 5.245848 5.896650 1.094812 2.734461 6.078576 6.365699 6.119602 6.738065 7.236164 7.422678 7.353032 9.209657 3.754982 3.938672 5.136207 5.697207 6.354887 6.821550 6.196769 2.503402 6.458883 1.765921 0.000000 6.955248 8.443551 6.071517 5.598931 7.960785 8.180845 2.777298 3.495352 4.293114 4.558547 5.003150 4.505018 4.917214 2.181161 5.405629 6.081688 1.096481 2.811173 6.479707 6.768033 5.950187 6.642409 7.423814 7.078407 7.866864 8.896823 2.562114 3.228827 4.715533 4.425957 5.475854 6.051280 5.101537 3.064609 6.645573 1.769828 1.768960 0.000000 7.908062 9.327895 7.714619 6.631550 10.159176 10.083085 3.486204 4.805762 4.179704 5.886071 5.547042 5.029917 4.674666 2.179743 5.897444 5.284089 2.741765 1.094779 6.379015 6.108140 7.487733 8.442814 9.064125 9.257427 9.053787 11.313163 3.744739 5.134115 3.951135 6.188037 6.819005 6.371282 5.697068 2.498723 5.426388 3.738602 2.498959 3.133711 0.000000 8.284338 9.339328 7.262587 6.432880 10.330593 10.339445 2.802528 4.252560 2.869589 5.000799 4.270509 4.348740 3.582793 2.190893 5.413229 4.140695 3.485186 1.093464 5.787373 5.243641 7.254704 8.436621 9.233146 9.274017 9.284896 11.539006 3.132310 4.923979 2.339640 5.432314 5.919441 4.963588 4.393193 2.490455 4.082392 4.343780 3.737545 3.827906 1.766007 0.000000 8.590002 9.853243 7.395421 6.837640 10.120388 10.275484 2.782630 4.287203 3.543174 5.004390 4.585423 4.932859 4.556160 2.180590 6.089563 5.467208 2.803414 1.096471 6.793843 6.527028 7.437358 8.469345 9.321031 9.094598 9.574109 11.183864 2.546471 4.689190 3.299069 5.084291 6.051222 5.520011 4.449824 3.064956 5.596248 3.824929 3.111367 2.649696 1.768908 1.769730 0.000000 4.044910 3.551760 4.324328 2.633767 6.756137 6.234775 5.613415 4.794543 5.340764 5.592973 5.926191 3.384089 3.856371 5.718438 2.151928 3.413162 6.355284 6.864439 1.084829 2.154538 3.723250 4.664250 4.918157 5.997544 4.384065 8.205593 6.661254 5.069717 6.017050 6.579694 5.290272 5.826983 7.006021 4.838746 4.310227 5.833355 6.754005 7.283440 7.221193 6.760151 7.758931 0.000000 6.304111 6.007009 5.911907 4.577851 9.040902 8.634786 5.618028 5.350950 4.788669 5.924154 5.587151 3.869582 3.381009 5.728275 3.407073 2.159806 6.842770 6.410369 2.143374 1.084669 5.662995 6.866486 7.309642 8.128020 6.822840 10.481864 6.664680 6.035780 5.054145 7.004372 5.821424 5.284634 6.572644 4.841013 2.495538 6.700899 7.212448 7.740564 6.796508 5.924430 7.346425 2.472576 0.000000 2.091961 2.661078 3.166018 1.010578 4.584896 4.092909 5.038294 3.954574 5.493068 5.075090 5.980213 3.203576 4.389603 5.023360 2.078128 4.743562 5.022062 6.461429 2.714958 4.041850 2.049171 2.563199 2.787077 3.915568 2.609716 6.029928 5.922106 3.640107 6.394117 5.764521 4.884878 6.274571 6.952721 4.378950 5.805890 4.166162 5.428736 5.864855 6.764597 6.774461 7.198782 2.619959 4.772588 0.000000 5.300883 5.243593 2.806823 4.196882 2.126800 3.248675 6.633616 5.174795 7.342163 5.340953 6.868364 5.604200 6.943207 7.305156 5.297632 7.855904 6.857947 8.791915 6.451130 7.628411 2.904261 2.240722 3.271948 1.078065 4.725473 2.824723 6.880849 4.398422 8.426382 5.289157 4.825586 7.218261 7.492318 7.335312 8.884575 5.870973 7.618605 7.022699 9.381307 9.303668 9.013425 6.574699 8.527282 4.622699 0.000000 2.015753 2.015859 5.629018 4.411967 3.831326 2.520166 8.529093 7.377345 9.128085 8.379922 9.492220 6.830382 8.034518 8.366064 5.659957 8.254250 7.945462 9.785970 5.946521 7.291393 4.485588 3.521947 2.156031 4.314015 1.088879 4.902478 9.294871 6.774998 10.042452 8.880266 8.016727 9.749204 10.434295 7.751875 9.284760 6.952572 8.105510 8.700436 9.895099 10.231411 10.490380 5.297587 7.722922 3.655021 5.391041 0.000000 6.409772 6.372621 5.249303 6.305717 2.077773 3.309829 8.922386 7.540971 9.762493 7.768519 9.314845 7.993434 9.365045 9.432303 7.569149 10.246632 8.727950 10.907660 8.639800 9.906966 5.124890 3.956303 4.199616 2.628869 5.603845 1.088617 9.097164 6.654627 10.838452 7.592627 7.288187 9.692276 9.876081 9.470938 11.296631 7.695995 9.341229 8.822149 11.386575 11.528878 11.087295 8.585560 10.747375 6.458615 2.490215 5.827601 0.000000 6.093486 5.766258 5.950142 6.614593 2.091207 2.716131 9.915052 8.491866 10.672989 8.855603 10.351615 8.666224 10.049347 10.303777 7.974336 10.748092 9.642760 11.818628 8.838362 10.183763 5.576554 4.200274 3.896554 3.215348 5.042978 1.090526 10.247505 7.649108 11.750713 8.856084 8.297694 10.642507 11.037020 10.167487 11.821927 8.563447 10.153486 9.901616 12.219292 12.400682 12.134202 8.563832 10.900279 6.566412 3.576260 4.982535 1.781689 0.000000 5.788400 6.120047 6.044765 6.496800 2.093526 2.743425 9.323059 8.046380 10.302419 8.586460 10.107980 8.414125 9.820685 9.550671 7.868825 10.647447 8.672424 11.014205 8.878646 10.207128 5.567927 4.189022 3.905857 3.198596 5.077756 1.090768 9.570314 7.074869 11.350951 8.478419 8.234359 10.572948 10.716185 9.508758 11.721404 7.608843 9.094672 8.849488 11.330331 11.718275 11.262479 8.722013 11.006689 6.380029 3.546899 5.041893 1.782421 1.784247 0.000000 C20H23F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.62,1.7286,1.9749;3.3085,2.6253,.0871;.8589,-.7412,-1.7872;.6258,.7989,-.1276;4.6118,-1.5185,-.172;4.8155,-.3712,.4992;-3.2637,-1.2638,.3988;-1.8779,-1.1666,-.3144;-3.9843,-.3977,-.6833;-2.2361,-1.7595,-1.7135;-3.6841,-1.2341,-1.9648;-1.7669,.3316,-.4932;-3.0707,.8094,-.725;-3.3401,-.7767,1.8534;-.7019,1.2191,-.4394;-3.3217,2.158,-.9155;-2.4299,-1.6148,2.7616;-4.786,-.8109,2.3668;-.9506,2.5912,-.6143;-2.2425,3.0524,-.8501;1.3301,-.1312,-.823;2.7132,-.4121,-.3674;3.6742,.3077,.394;3.3789,-1.5807,-.7099;3.6304,1.6555,1.0178;5.6712,-2.5167,-.2487;-3.6325,-2.2967,.366;-1.0306,-1.6464,.169;-5.0392,-.1783,-.5274;-2.2128,-2.8514,-1.6671;-1.5258,-1.4393,-2.4743;-3.7631,-.6293,-2.8705;-4.3987,-2.0571,-2.0478;-2.9918,.2621,1.8942;-4.3294,2.5221,-1.0873;-1.3796,-1.538,2.4673;-2.5073,-1.2842,3.8024;-2.7118,-2.6739,2.727;-4.8385,-.4751,3.4075;-5.4425,-.1652,1.7772;-5.1908,-1.829,2.325;-.1207,3.2876,-.5587;-2.4124,4.1161,-.9774;1.0755,1.2857,.6353;3.0456,-2.4283,-1.2867;4.5683,1.9292,1.4984;5.3204,-3.3469,-.8593;6.5564,-2.0728,-.7055;5.9126,-2.8728,.7537; 0.3437314 0.1183954 0.1097575 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= 710 RedAO= T EigKep= 1.51D-06 NBF= 710 NBsUse= 706 1.00D-06 EigRej= 5.74D-07 NBFU= 706 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= 729 729 729 729 729 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.55603726236 -1215.55603726 1 1.210493083971e+03 -7.658661261662e+03 2.822970308577e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245623558 LenY= 4245081126 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 4.7091 263.28 0.1012 0.000 94 98 0.16794 95 96 0.67166 -1215.38297972 2 Singlet-A 4.8042 258.08 0.2454 0.000 93 96 -0.14385 94 96 0.66855 3 Singlet-A 5.0547 245.28 0.0028 0.000 91 96 0.17996 92 96 0.39459 93 96 0.47377 94 96 0.11713 94 98 0.14673 95 98 -0.11114 95 99 -0.11016 4 Singlet-A 5.2019 238.34 0.0054 0.000 92 96 -0.11529 93 96 -0.13961 94 96 -0.16610 94 98 0.35461 94 99 -0.18394 95 96 -0.18859 95 97 -0.30195 95 98 -0.18688 95 99 -0.33041 5 Singlet-A 5.3740 230.71 0.0263 0.000 94 97 0.51656 94 99 0.11332 95 97 -0.40125 95 98 0.19165 6 Singlet-A 5.4855 226.02 0.0131 0.000 94 97 0.40525 94 98 0.18883 95 97 0.48152 95 99 -0.24369 7 Singlet-A 5.5794 222.22 0.0316 0.000 94 97 -0.23533 94 98 0.21527 94 99 0.36532 95 98 0.45265 95 99 -0.20308 8 Singlet-A 5.6740 218.51 0.3524 0.000 92 96 0.48021 93 96 -0.40645 94 99 -0.15469 95 98 0.15237 9 Singlet-A 5.8364 212.43 0.0210 0.000 90 96 -0.12643 91 96 0.47068 92 96 -0.14222 93 97 -0.44871 10 Singlet-A 5.8751 211.03 0.0666 0.000 90 96 -0.13738 91 96 -0.11990 93 96 0.12116 94 98 0.21376 94 99 -0.14758 94 100 -0.16102 95 98 0.16456 95 99 0.24623 95 100 0.45022 95 101 0.11472 PT71281.200S 2022-07-22T23:37:45.000 -24.70406 -24.70115 -19.09902 -14.41556 -14.35708 -14.35064 -10.35140 -10.29321 -10.22719 -10.22589 -10.21670 -10.21198 -10.19797 -10.17419 -10.17318 -10.17280 -10.17256 -10.17121 -10.17109 -10.17054 -10.16610 -10.16366 -10.15889 -10.15627 -10.14768 -10.14767 -1.26696 -1.20972 -1.08093 -1.05067 -0.94342 -0.89016 -0.87431 -0.83374 -0.81625 -0.78562 -0.76174 -0.75570 -0.73897 -0.71171 -0.69840 -0.68737 -0.67392 -0.65473 -0.62157 -0.60951 -0.60214 -0.59413 -0.57661 -0.57160 -0.56135 -0.55290 -0.54764 -0.54423 -0.52153 -0.50952 -0.49453 -0.49131 -0.48207 -0.47501 -0.45685 -0.45288 -0.44808 -0.44119 -0.43889 -0.43329 -0.42745 -0.42638 -0.42425 -0.42035 -0.41161 -0.41049 -0.40081 -0.39998 -0.39540 -0.37636 -0.37428 -0.36836 -0.36814 -0.35619 -0.35342 -0.33835 -0.33372 -0.33243 -0.32458 -0.31722 -0.31544 -0.30781 -0.29884 -0.28911 -0.28448 -0.28032 -0.26770 -0.23933 -0.23694 -0.03916 -0.02130 -0.01160 -0.00659 0.00341 0.01207 0.01557 0.01989 0.02405 0.02646 0.03388 0.03692 0.04025 0.04191 0.04310 0.04824 0.05097 0.05414 0.05764 0.06200 0.06604 0.06783 0.07043 0.07135 0.07485 0.07954 0.08370 0.08615 0.08937 0.09246 0.09555 0.09654 0.10119 0.10310 0.10589 0.10895 0.11292 0.11842 0.12278 0.12358 0.12974 0.13143 0.13581 0.13789 0.14176 0.14396 0.14707 0.14882 0.15185 0.15289 0.15569 0.15947 0.16006 0.16397 0.16747 0.16886 0.17263 0.17585 0.17708 0.18182 0.18276 0.18434 0.18661 0.18857 0.18982 0.19130 0.19229 0.19733 0.19803 0.20190 0.20310 0.20709 0.20868 0.21194 0.21516 0.21684 0.21914 0.22140 0.22232 0.22371 0.22417 0.22794 0.22942 0.23152 0.23645 0.24003 0.24097 0.24536 0.24719 0.24829 0.25125 0.25176 0.25296 0.25594 0.25709 0.26101 0.26172 0.26444 0.26975 0.27202 0.27255 0.27523 0.27885 0.28119 0.28375 0.28548 0.28989 0.29393 0.29500 0.29639 0.30060 0.30326 0.30600 0.30929 0.31407 0.31508 0.31888 0.32242 0.32514 0.33217 0.33361 0.33767 0.34141 0.34556 0.34887 0.35394 0.35550 0.35775 0.36738 0.36797 0.37128 0.37486 0.37598 0.38169 0.38820 0.39077 0.39305 0.39599 0.40316 0.41041 0.41315 0.41428 0.41948 0.42573 0.43444 0.43741 0.45285 0.45507 0.45922 0.45942 0.46336 0.47131 0.47560 0.47939 0.48747 0.49139 0.49592 0.50107 0.51632 0.52022 0.52243 0.52895 0.53131 0.53430 0.54438 0.54941 0.55530 0.56248 0.56396 0.57107 0.57485 0.58209 0.58894 0.59300 0.60346 0.60565 0.60720 0.61085 0.61602 0.62219 0.62235 0.63108 0.64001 0.64251 0.64808 0.65345 0.65859 0.66622 0.66980 0.67484 0.67923 0.68326 0.68394 0.68591 0.68998 0.69406 0.69688 0.70536 0.70805 0.71337 0.71631 0.72273 0.72496 0.72789 0.73039 0.73638 0.74007 0.74435 0.74552 0.74779 0.75368 0.75597 0.75741 0.76554 0.76716 0.77162 0.77565 0.78271 0.78456 0.79483 0.79780 0.80145 0.81096 0.81290 0.82136 0.82754 0.82963 0.83320 0.84689 0.85078 0.85399 0.86043 0.86305 0.87163 0.87619 0.87993 0.89177 0.89559 0.90209 0.90652 0.91034 0.92732 0.93671 0.94088 0.95279 0.97338 0.97629 0.98130 0.98715 0.99195 0.99892 1.00241 1.01036 1.02515 1.03391 1.03863 1.05894 1.06350 1.06605 1.07211 1.07867 1.08994 1.10041 1.10693 1.10831 1.11420 1.12266 1.13100 1.14338 1.15311 1.15492 1.16873 1.17940 1.19070 1.19655 1.20422 1.21591 1.23309 1.24684 1.26237 1.28072 1.29024 1.29350 1.30034 1.30500 1.32144 1.32444 1.32838 1.34487 1.35041 1.36909 1.37594 1.38546 1.40962 1.41758 1.42539 1.43235 1.43868 1.44426 1.44986 1.46375 1.47248 1.47591 1.47982 1.48743 1.49942 1.50501 1.50852 1.51383 1.52093 1.52424 1.52788 1.53319 1.53769 1.54348 1.55066 1.56240 1.56457 1.56554 1.57955 1.58383 1.59250 1.59316 1.59890 1.60501 1.61550 1.61866 1.62208 1.62755 1.63221 1.63439 1.64490 1.64913 1.65399 1.65633 1.66036 1.66417 1.67170 1.67474 1.68746 1.69275 1.69632 1.71396 1.71930 1.72800 1.73092 1.74374 1.74692 1.75106 1.75934 1.76495 1.76988 1.77954 1.79437 1.80559 1.80913 1.81302 1.82081 1.82222 1.83109 1.83581 1.83858 1.84502 1.86074 1.86701 1.87611 1.87939 1.88071 1.89109 1.90573 1.91686 1.92212 1.92347 1.93375 1.94021 1.95392 1.96144 1.96583 1.97456 1.97778 1.98058 2.00108 2.00538 2.01220 2.02019 2.03148 2.03554 2.04124 2.04971 2.05255 2.05413 2.06205 2.06714 2.07081 2.08005 2.09150 2.09802 2.11023 2.13958 2.14584 2.16330 2.17360 2.18267 2.19053 2.19497 2.19869 2.20466 2.21398 2.22487 2.24272 2.25959 2.27058 2.28573 2.30311 2.30384 2.31805 2.32715 2.33518 2.34981 2.35917 2.37404 2.37713 2.39549 2.41379 2.41744 2.43528 2.43886 2.44395 2.45225 2.46895 2.47920 2.48100 2.48391 2.49933 2.50615 2.50945 2.52087 2.53770 2.54297 2.54933 2.55827 2.57270 2.57469 2.58504 2.58747 2.58882 2.61524 2.61864 2.62994 2.64172 2.65756 2.66037 2.66269 2.69564 2.69619 2.71551 2.72058 2.72568 2.72823 2.73454 2.74370 2.74760 2.75352 2.75740 2.77023 2.77335 2.77753 2.78624 2.78911 2.79866 2.80141 2.81032 2.81911 2.83195 2.84581 2.85699 2.86436 2.87598 2.88079 2.89011 2.89875 2.90951 2.92165 2.92540 2.93885 2.95283 2.95859 2.95974 2.96749 2.98801 3.00131 3.02090 3.02262 3.02847 3.03666 3.04717 3.05980 3.06400 3.08155 3.08330 3.08634 3.10105 3.11392 3.16360 3.16947 3.17879 3.19909 3.21152 3.22561 3.24970 3.28879 3.30222 3.30313 3.31398 3.35529 3.38211 3.39469 3.40894 3.42046 3.44501 3.46484 3.49311 3.51293 3.55103 3.60860 3.61259 3.63643 3.66960 3.68578 3.68879 3.70702 3.72844 3.75158 3.76915 3.77641 3.79427 3.80181 3.81576 3.82084 3.82803 3.84741 3.85073 3.85210 3.85755 3.89960 3.95031 3.97371 3.97697 3.99077 4.00405 4.00728 4.03380 4.05522 4.07586 4.09193 4.11552 4.13381 4.14474 4.18253 4.21893 4.25552 4.28846 4.30589 4.33163 4.36875 4.37887 4.39457 4.43271 4.60082 4.76355 4.86653 4.87344 4.89384 4.98820 5.10631 5.13883 5.29928 5.43896 5.82746 6.35270 6.38616 6.41160 6.46546 6.57202 6.65728 23.62313 23.66723 23.76142 23.84823 23.87814 23.89151 23.89421 23.92736 23.95585 23.95652 23.96880 23.98329 23.99481 24.00231 24.04466 24.10088 24.10743 24.11268 24.14098 24.20843 35.50280 35.57167 35.66314 50.05037 66.75836 66.83087 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.127238 -0.120421 -0.411185 0.016647 0.077260 -0.155442 0.167173 -0.209380 -0.029969 -0.464673 -0.614065 0.350196 -0.055146 0.006645 0.016899 0.012432 -0.591001 -0.556254 -0.200699 -0.343797 -0.499947 1.278479 -0.891889 -0.122423 -0.110036 -0.291313 0.148879 0.155662 0.147765 0.147659 0.162842 0.150011 0.153548 0.145790 0.142957 0.146003 0.147161 0.146139 0.146497 0.141889 0.144918 0.158226 0.157682 0.313238 0.185293 0.244894 0.182008 0.199927 0.200162 -0.00000 3.0959 -3.6820 2.0795 5.2408 -119.3441 -139.7227 -165.2456 -18.7097 -0.6846 1.5571 22.0933 1.7148 -23.8081 -18.7097 -0.6846 1.5571 186.0738 -9.1453 27.2408 67.8288 -92.2643 -25.4992 23.5477 6.3591 -5.8067 21.8675 -8892.5953 -2318.8073 -1781.5651 -499.2063 -8.3265 -156.3601 43.9054 23.2012 42.2692 -1680.7733 -1943.3129 -719.4617 106.7253 19.9678 16.9896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-320 APULGAR 2022-07-22T00:00:00.000 0 Electronic spectrum isopyrazam_syn CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.5560373 RMSD=3.674e-09 PG=C01 [X(C20H23F2N3O1)] 0 2.3892820586 -0.0658789152 -2.7500424593 0 3.1497836177 -1.9160781366 -1.8334249203 0 0.8628035886 -0.4145747522 1.821940377 0 0.5183607391 -0.6318620959 -0.4173796801 0 4.5482681301 1.2339566696 0.8234477357 0 4.6959013329 0.7335399235 -0.4160059302 0 -3.3492078104 1.2744242719 0.6159961242 0 -1.9328368444 0.7821153751 1.0519957886 0 -4.0341304739 -0.0805210974 0.9840924964 0 -2.2107869894 0.3978393398 2.5393183496 0 -3.6553137207 -0.1912624209 2.4927923173 0 -1.84383031 -0.5146613959 0.2777473303 0 -3.144398626 -1.0522409182 0.2374315556 0 -3.5057214147 1.7706118832 -0.8290025696 0 -0.8009684018 -1.1725675119 -0.3580943503 0 -3.413302791 -2.2420906317 -0.4182611958 0 -2.6235936514 3.0001025118 -1.0858725404 0 -4.9737256403 2.0907022882 -1.1417709196 0 -1.0688543528 -2.371610413 -1.0404964462 0 -2.3569018422 -2.8982360487 -1.0682768841 0 1.2742719728 -0.3067163682 0.6631585469 0 2.6391959218 0.2115369556 0.4024331244 0 3.5473381252 0.1154492625 -0.6871560707 0 3.344330427 0.9400909535 1.3501591194 0 3.4460191825 -0.5761200638 -1.9982644119 0 5.6302093735 1.9938986429 1.4368717714 0 -3.6948581636 2.0697497658 1.2883196208 0 -1.1002688733 1.4681109415 0.9172711073 0 -5.0996116081 -0.1739084762 0.7807692531 0 -2.1675801017 1.2932642643 3.16478652 0 -1.4712058458 -0.3094585153 2.9118000846 0 -3.7027859706 -1.2229381945 2.8473245427 0 -4.3481850971 0.4022995113 3.0949664332 0 -3.1810314772 0.975263898 -1.5101729602 0 -4.4186318026 -2.6489336382 -0.452030115 0 -1.5621082152 2.7742132429 -0.9526450306 0 -2.7579781175 3.3691927199 -2.1077952263 0 -2.8818637317 3.8163085162 -0.4007628034 0 -5.0832885028 2.4559004423 -2.1680108589 0 -5.6140424481 1.210972289 -1.0334471126 0 -5.3552317814 2.8683543668 -0.4694921842 0 -0.2569412017 -2.8798096969 -1.5497953625 0 -2.542109093 -3.8224649245 -1.6049381693 0 0.9206508177 -0.5487709303 -1.3407033706 0 3.056640279 1.2580576085 2.3392782246 0 4.3538808549 -0.4889435953 -2.5931124658 0 5.3263325966 2.2773204053 2.4430618236 0 6.5272261626 1.3755532757 1.4843721285 0 5.8300807626 2.8890322578 0.8464808419 Gaussian 16 22-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 141 C1[X(C20H23F2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3893,-.0659,-2.75;3.1498,-1.9161,-1.8334;.8628,-.4146,1.8219;.5184,-.6319,-.4174;4.5483,1.234,.8234;4.6959,.7335,-.416;-3.3492,1.2744,.616;-1.9328,.7821,1.052;-4.0341,-.0805,.9841;-2.2108,.3978,2.5393;-3.6553,-.1913,2.4928;-1.8438,-.5147,.2777;-3.1444,-1.0522,.2374;-3.5057,1.7706,-.829;-.801,-1.1726,-.3581;-3.4133,-2.2421,-.4183;-2.6236,3.0001,-1.0859;-4.9737,2.0907,-1.1418;-1.0689,-2.3716,-1.0405;-2.3569,-2.8982,-1.0683;1.2743,-.3067,.6632;2.6392,.2115,.4024;3.5473,.1154,-.6872;3.3443,.9401,1.3502;3.446,-.5761,-1.9983;5.6302,1.9939,1.4369;-3.6949,2.0697,1.2883;-1.1003,1.4681,.9173;-5.0996,-.1739,.7808;-2.1676,1.2933,3.1648;-1.4712,-.3095,2.9118;-3.7028,-1.2229,2.8473;-4.3482,.4023,3.095;-3.181,.9753,-1.5102;-4.4186,-2.6489,-.452;-1.5621,2.7742,-.9526;-2.758,3.3692,-2.1078;-2.8819,3.8163,-.4008;-5.0833,2.4559,-2.168;-5.614,1.211,-1.0334;-5.3552,2.8684,-.4695;-.2569,-2.8798,-1.5498;-2.5421,-3.8225,-1.6049;.9207,-.5488,-1.3407;3.0566,1.2581,2.3393;4.3539,-.4889,-2.5931;5.3263,2.2773,2.4431;6.5272,1.3756,1.4844;5.8301,2.889,.8465; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/isopyrazam_syn/octa #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point isopyrazam_syn CONF25 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 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 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 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1377 A 1221 A 1221 1761 1377 95 95 2409.6965791462 49 49 49 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 -0.0543007732 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.200406 0.000000 4.832675 4.565795 0.000000 3.043353 3.252504 2.276051 0.000000 4.372714 4.351718 4.159001 4.610975 0.000000 3.377468 3.379354 4.584671 4.395016 1.344789 0.000000 6.786523 7.643027 4.695536 4.433946 7.900304 8.129045 0.000000 5.818531 6.437308 3.136955 3.188537 6.500855 6.789518 1.561592 0.000000 7.429953 7.931979 4.979312 4.795131 8.683964 8.878988 1.562207 2.272485 0.000000 7.025170 7.294574 3.259081 4.153384 7.023399 7.519906 2.400744 1.561106 2.443796 0.000000 8.002511 8.246241 4.573106 5.107131 8.492156 8.891522 2.400896 2.447506 1.559468 1.560725 0.000000 5.223807 5.599750 3.117758 2.465134 6.649389 6.693832 2.362499 1.512948 2.341968 2.466175 2.879667 0.000000 6.365495 6.682170 4.356025 3.744503 8.046567 8.067608 2.366142 2.344410 1.514386 2.876290 2.467584 1.407869 0.000000 6.466387 7.674392 5.557567 4.704737 8.239256 8.277240 1.535812 2.643718 2.644470 3.860951 3.860784 3.034675 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8.478419 8.234359 10.572948 10.716185 9.508758 11.721404 7.608843 9.094672 8.849488 11.330331 11.718275 11.262479 8.722013 11.006689 6.380029 3.546899 5.041893 1.782421 1.784247 0.000000 C20H23F2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 336.23030639999973 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;1;2;4;5;6;3;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49/rA:49nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.62,1.7286,1.9749;3.3085,2.6253,.0871;.8589,-.7412,-1.7872;.6258,.7989,-.1276;4.6118,-1.5185,-.172;4.8155,-.3712,.4992;-3.2637,-1.2638,.3988;-1.8779,-1.1666,-.3144;-3.9843,-.3977,-.6833;-2.2361,-1.7595,-1.7135;-3.6841,-1.2341,-1.9648;-1.7669,.3316,-.4932;-3.0707,.8094,-.725;-3.3401,-.7767,1.8534;-.7019,1.2191,-.4394;-3.3217,2.158,-.9155;-2.4299,-1.6148,2.7616;-4.786,-.8109,2.3668;-.9506,2.5912,-.6143;-2.2425,3.0524,-.8501;1.3301,-.1312,-.823;2.7132,-.4121,-.3674;3.6742,.3077,.394;3.3789,-1.5807,-.7099;3.6304,1.6555,1.0178;5.6712,-2.5167,-.2487;-3.6325,-2.2967,.366;-1.0306,-1.6464,.169;-5.0392,-.1783,-.5274;-2.2128,-2.8514,-1.6671;-1.5258,-1.4393,-2.4743;-3.7631,-.6293,-2.8705;-4.3987,-2.0571,-2.0478;-2.9918,.2621,1.8942;-4.3294,2.5221,-1.0873;-1.3796,-1.538,2.4673;-2.5073,-1.2842,3.8024;-2.7118,-2.6739,2.727;-4.8385,-.4751,3.4075;-5.4425,-.1652,1.7772;-5.1908,-1.829,2.325;-.1207,3.2876,-.5587;-2.4124,4.1161,-.9774;1.0755,1.2857,.6353;3.0456,-2.4283,-1.2867;4.5683,1.9292,1.4984;5.3204,-3.3469,-.8593;6.5564,-2.0728,-.7055;5.9126,-2.8728,.7537; 0.3437314 0.1183954 0.1097575 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= 1221 RedAO= T EigKep= 1.28D-06 NBF= 1221 NBsUse= 1215 1.00D-06 EigRej= 8.61D-07 NBFU= 1215 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= 1345 1344 1344 1345 1345 MxSgAt= 49 MxSgA2= 49. 1 Closed 1 1 1 -1215.56210032464 -1215.63315458378 -0.071054259136 -1215.63319289489 -0.000038311117 -1215.63351661076 -0.000323715866 -1215.63354844574 -0.000031834979 -1215.63355218187 -0.000003736134 -1215.63355270666 -0.000000524788 -1215.63355274087 -0.000000034205 -1215.63355274449 -0.000000003623 -1215.63355274480 -0.000000000311 -1215.63355274500 -0.000000000196 -1215.63355274 11 1.210137471722e+03 -7.658725746282e+03 2.823312889964e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4242894850 LenY= 4240997344 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. PT57986.400S 2022-07-23T00:18:06.000 -24.70286 -24.69999 -19.09755 -14.41380 -14.35518 -14.34877 -10.34774 -10.28978 -10.22434 -10.22332 -10.21490 -10.21000 -10.19562 -10.17280 -10.17168 -10.17153 -10.17115 -10.16991 -10.16980 -10.16909 -10.16506 -10.16288 -10.15795 -10.15536 -10.14666 -10.14664 -1.26261 -1.20639 -1.07658 -1.04673 -0.94084 -0.88833 -0.87111 -0.83191 -0.81314 -0.78493 -0.75947 -0.75337 -0.73758 -0.71003 -0.69649 -0.68641 -0.67352 -0.65230 -0.61934 -0.60768 -0.59982 -0.59262 -0.57524 -0.56935 -0.55900 -0.55129 -0.54577 -0.54320 -0.51974 -0.50756 -0.49334 -0.48960 -0.48050 -0.47361 -0.45611 -0.45219 -0.44694 -0.43951 -0.43773 -0.43168 -0.42575 -0.42512 -0.42304 -0.41939 -0.41061 -0.40945 -0.39999 -0.39964 -0.39499 -0.37620 -0.37328 -0.36734 -0.36636 -0.35559 -0.35294 -0.33778 -0.33318 -0.33123 -0.32375 -0.31655 -0.31511 -0.30737 -0.29837 -0.28847 -0.28320 -0.27904 -0.26662 -0.23891 -0.23653 -0.03824 -0.02027 -0.01170 -0.00645 0.00211 0.01079 0.01431 0.01868 0.02287 0.02504 0.03272 0.03562 0.03913 0.04057 0.04203 0.04761 0.04952 0.05324 0.05621 0.06122 0.06450 0.06681 0.06923 0.06990 0.07345 0.07819 0.08263 0.08438 0.08759 0.09024 0.09424 0.09446 0.09922 0.10231 0.10457 0.10763 0.11217 0.11635 0.12060 0.12201 0.12729 0.12988 0.13353 0.13572 0.13920 0.14224 0.14453 0.14618 0.14922 0.14999 0.15594 0.15679 0.15714 0.16155 0.16355 0.16477 0.16858 0.17233 0.17372 0.17706 0.17860 0.18083 0.18216 0.18379 0.18640 0.18735 0.18752 0.19267 0.19377 0.19728 0.19889 0.20240 0.20471 0.20636 0.20859 0.21191 0.21309 0.21534 0.21648 0.21727 0.22013 0.22203 0.22406 0.22516 0.22931 0.23259 0.23553 0.23870 0.24043 0.24150 0.24357 0.24535 0.24853 0.24934 0.25157 0.25378 0.25467 0.25734 0.26409 0.26488 0.26510 0.26757 0.26987 0.27199 0.27383 0.27531 0.27872 0.28336 0.28620 0.28866 0.29169 0.29210 0.29369 0.29807 0.30035 0.30611 0.30769 0.31131 0.31602 0.31781 0.32154 0.32454 0.32833 0.33047 0.33323 0.33878 0.34114 0.34453 0.34978 0.35037 0.35396 0.35602 0.35973 0.36156 0.36567 0.37143 0.37418 0.37531 0.37711 0.38160 0.38590 0.38731 0.38989 0.39116 0.39544 0.39615 0.39806 0.40171 0.40484 0.41286 0.41469 0.41967 0.42555 0.42761 0.42885 0.43579 0.43687 0.44254 0.44578 0.44877 0.45190 0.45443 0.45910 0.46655 0.46866 0.47222 0.47575 0.47658 0.48434 0.48647 0.48779 0.48897 0.49199 0.49914 0.50100 0.50239 0.50471 0.50891 0.51380 0.51576 0.52221 0.52489 0.53000 0.53103 0.53471 0.53822 0.54302 0.54800 0.55142 0.55334 0.55715 0.56119 0.56838 0.56903 0.57202 0.57722 0.57999 0.58073 0.58398 0.59014 0.59083 0.59183 0.59789 0.60079 0.60616 0.61107 0.61220 0.61335 0.61850 0.61982 0.62230 0.62608 0.63292 0.63408 0.63550 0.63874 0.64372 0.64509 0.64859 0.65075 0.65340 0.65578 0.65892 0.66270 0.66368 0.66758 0.67076 0.67456 0.67559 0.68188 0.68708 0.68795 0.69256 0.69287 0.69781 0.70040 0.70348 0.70516 0.70541 0.71160 0.71382 0.71808 0.72065 0.72319 0.73012 0.73348 0.73747 0.73971 0.74206 0.74924 0.75113 0.75570 0.75762 0.76218 0.76440 0.77229 0.77257 0.77400 0.78336 0.78863 0.79494 0.79606 0.79855 0.79985 0.80657 0.81155 0.81594 0.82352 0.82522 0.83107 0.83267 0.83783 0.84199 0.84766 0.85226 0.85314 0.85630 0.86210 0.86820 0.87637 0.88117 0.88632 0.89317 0.89900 0.90627 0.90699 0.91590 0.92004 0.92543 0.92810 0.93277 0.93830 0.94261 0.94715 0.94785 0.95821 0.96295 0.96577 0.97256 0.97630 0.98712 0.98811 0.99113 1.00129 1.00686 1.00898 1.01201 1.01516 1.02988 1.03193 1.03687 1.04073 1.04347 1.04549 1.05184 1.05691 1.06818 1.07192 1.07333 1.07679 1.08226 1.08584 1.09076 1.09561 1.10217 1.10704 1.11071 1.11274 1.12064 1.12493 1.12678 1.13239 1.13517 1.14362 1.14612 1.14858 1.15167 1.16072 1.16606 1.16856 1.17562 1.18054 1.18723 1.18801 1.19216 1.19555 1.20137 1.20710 1.20844 1.20963 1.21181 1.21789 1.21988 1.22557 1.22696 1.23398 1.23775 1.23926 1.24513 1.24857 1.25465 1.25669 1.26349 1.26738 1.27025 1.27250 1.27672 1.28084 1.28335 1.28778 1.28903 1.29548 1.29608 1.30617 1.30754 1.31354 1.31537 1.31846 1.32295 1.33185 1.33424 1.33923 1.34159 1.34449 1.34967 1.35175 1.35544 1.35880 1.36168 1.36581 1.37356 1.37694 1.38338 1.38777 1.38816 1.39302 1.39921 1.40156 1.40900 1.41062 1.41864 1.42162 1.42470 1.43174 1.43385 1.43608 1.44169 1.44497 1.44781 1.45173 1.45350 1.46268 1.46668 1.46972 1.47415 1.47882 1.48340 1.48593 1.49136 1.49340 1.49716 1.49813 1.50723 1.51014 1.51221 1.51742 1.52141 1.52496 1.53110 1.53430 1.54112 1.54752 1.55104 1.55250 1.55844 1.56293 1.56643 1.57111 1.57880 1.58160 1.59048 1.59219 1.59512 1.59853 1.60892 1.61586 1.61955 1.62554 1.63258 1.63751 1.64473 1.65444 1.65966 1.66480 1.66982 1.67989 1.68553 1.68910 1.69437 1.70097 1.70271 1.71154 1.71747 1.72196 1.72466 1.73522 1.73975 1.75343 1.75853 1.76520 1.76546 1.77582 1.78602 1.78864 1.79295 1.79913 1.80166 1.81527 1.81928 1.82527 1.83055 1.83486 1.84048 1.85458 1.86131 1.86505 1.86887 1.87191 1.88315 1.88974 1.89185 1.90101 1.90774 1.91733 1.92160 1.93334 1.93724 1.94213 1.94912 1.96006 1.96715 1.97645 1.98268 1.98948 1.99753 2.00563 2.00737 2.01338 2.02482 2.03187 2.03956 2.04570 2.05701 2.06095 2.07009 2.07714 2.08331 2.09210 2.09383 2.10551 2.10637 2.11495 2.11839 2.12292 2.12585 2.13830 2.14423 2.14924 2.15798 2.16202 2.17519 2.18008 2.18711 2.19397 2.20312 2.21355 2.22236 2.23061 2.23680 2.24155 2.24798 2.25385 2.26845 2.26906 2.27674 2.28461 2.29160 2.29924 2.31301 2.32492 2.32866 2.34617 2.35061 2.36515 2.36736 2.37629 2.38297 2.40168 2.40354 2.42219 2.42912 2.43155 2.44785 2.46919 2.47110 2.48087 2.49637 2.49947 2.51371 2.51930 2.52781 2.53473 2.54196 2.55638 2.56515 2.57604 2.58624 2.59247 2.60201 2.61968 2.62195 2.64676 2.67547 2.68089 2.69405 2.69621 2.71877 2.72888 2.73609 2.73909 2.74825 2.75574 2.76975 2.77190 2.78659 2.79040 2.80552 2.80932 2.81496 2.81839 2.82861 2.83457 2.84048 2.85821 2.86419 2.86872 2.87448 2.87987 2.88317 2.89693 2.90421 2.90983 2.91500 2.91745 2.92470 2.92935 2.93210 2.94239 2.94475 2.95114 2.95692 2.96466 2.96888 2.98024 2.98570 2.99009 2.99365 3.00263 3.00762 3.01437 3.02196 3.02490 3.03206 3.03382 3.04117 3.04523 3.05291 3.05547 3.06803 3.07849 3.09015 3.09992 3.10272 3.11544 3.11804 3.12654 3.13191 3.14203 3.14305 3.15313 3.16207 3.16821 3.17499 3.18345 3.19504 3.19953 3.20363 3.20765 3.21477 3.21774 3.22226 3.23339 3.23700 3.24710 3.25371 3.26120 3.26847 3.27373 3.27836 3.28567 3.28958 3.29551 3.30607 3.31970 3.32675 3.32887 3.33332 3.33845 3.34177 3.35229 3.36088 3.36604 3.36877 3.37742 3.37920 3.38713 3.39132 3.40302 3.40702 3.41630 3.42203 3.42689 3.42894 3.43465 3.43810 3.44595 3.45924 3.46197 3.46746 3.47066 3.47920 3.48871 3.49485 3.49924 3.50739 3.51360 3.52953 3.53372 3.54207 3.54680 3.55162 3.57168 3.57895 3.58346 3.59012 3.59390 3.59740 3.60600 3.61914 3.62078 3.62410 3.62942 3.64308 3.65283 3.66634 3.67040 3.69022 3.70333 3.70390 3.71302 3.72243 3.72553 3.74325 3.74388 3.75318 3.75851 3.76727 3.78721 3.79663 3.79767 3.80545 3.81768 3.82237 3.82966 3.83712 3.84199 3.84307 3.85150 3.87841 3.89106 3.89554 3.90394 3.91464 3.93038 3.93271 3.94984 3.96153 3.96436 3.96881 3.97165 3.98284 3.99169 4.00446 4.02293 4.03702 4.03881 4.04799 4.05072 4.06074 4.06857 4.08510 4.09925 4.11741 4.12408 4.13246 4.13677 4.14476 4.14952 4.16084 4.16607 4.17453 4.18312 4.18842 4.20621 4.21981 4.22356 4.23001 4.24718 4.25337 4.25961 4.26602 4.27707 4.28273 4.29126 4.29638 4.30291 4.31170 4.31594 4.32839 4.33298 4.34024 4.34785 4.35566 4.36667 4.36866 4.37550 4.38438 4.38947 4.39584 4.39832 4.39980 4.41590 4.41985 4.42708 4.44193 4.44895 4.45689 4.46085 4.46950 4.47047 4.47581 4.48977 4.49596 4.49939 4.50529 4.51280 4.52137 4.52597 4.53368 4.53399 4.54344 4.54852 4.55678 4.56556 4.57861 4.59774 4.60339 4.60848 4.62587 4.63346 4.64001 4.65005 4.66291 4.68468 4.68725 4.69129 4.70254 4.70825 4.71708 4.72853 4.73463 4.74174 4.74703 4.75317 4.76137 4.77814 4.78151 4.78893 4.79509 4.80725 4.81161 4.82049 4.82328 4.84501 4.84662 4.86124 4.86783 4.87429 4.89233 4.89353 4.90492 4.90860 4.92259 4.93086 4.93423 4.95071 4.96185 4.96865 4.97603 4.98502 4.99907 5.04078 5.04617 5.06570 5.07114 5.08783 5.10367 5.11072 5.12131 5.13057 5.15318 5.18115 5.19102 5.23954 5.24502 5.25012 5.29989 5.30810 5.31667 5.38456 5.39288 5.41207 5.43854 5.49127 5.49813 5.51039 5.54747 5.58666 5.60742 5.62533 5.66907 5.68821 5.71046 5.72732 5.75392 5.76571 5.77415 5.79458 5.80568 5.81574 5.82303 5.83108 5.85187 5.86367 5.86925 5.87836 5.88692 5.89885 5.92109 5.99291 5.99821 6.01158 6.05977 6.13120 6.16318 6.22473 6.28272 6.30568 6.39661 6.46307 6.49879 6.52127 6.55195 6.60567 6.60681 6.61584 6.61988 6.63232 6.64054 6.68283 6.70919 6.73096 6.73480 6.76418 6.81556 6.86281 6.88984 6.89985 6.91227 6.99898 7.08574 7.11534 7.14950 7.17159 7.18950 7.19229 7.20094 7.23589 7.25997 7.27554 7.29208 7.29672 7.30444 7.32231 7.32855 7.33353 7.33875 7.34981 7.35924 7.36805 7.37207 7.37685 7.40483 7.41515 7.42664 7.44254 7.45088 7.45509 7.47349 7.48070 7.49548 7.51132 7.51770 7.52446 7.54180 7.55661 7.56084 7.57036 7.58425 7.58953 7.59876 7.61286 7.64695 7.67833 7.68925 7.70075 7.70905 7.72068 7.73138 7.74117 7.75573 7.75743 7.80178 7.81596 7.82870 7.83825 7.84765 7.85813 7.87847 7.89012 7.90228 7.92167 7.92627 7.93676 7.94705 7.95977 7.98843 8.00318 8.01307 8.02683 8.03779 8.04540 8.04904 8.08575 8.09241 8.11957 8.15052 8.15742 8.20420 8.27607 8.29405 8.32198 8.33824 8.36002 8.38274 8.40543 8.44513 8.45835 8.48802 8.50867 8.52247 8.55488 8.61535 8.62320 8.68816 8.70495 8.71610 8.72733 8.88345 8.91943 8.98309 9.07430 9.22734 9.44800 10.16493 10.42417 10.47901 10.50613 10.57829 10.68723 10.77220 10.80059 10.86208 10.95339 11.02442 11.21827 11.40480 11.46097 12.19424 14.47391 14.50060 14.69452 14.86621 15.13070 19.31039 19.33507 19.35946 19.39201 19.41019 19.41772 19.45041 19.46522 19.66997 19.77266 24.16460 24.33013 24.36483 24.37549 24.38973 24.41796 24.43942 24.45565 24.54103 24.58283 24.67291 24.77627 24.97746 25.01514 25.15753 25.24176 25.40971 25.42896 25.47367 25.80727 36.13419 36.18423 36.24204 50.46575 67.01488 67.02332 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 F F O N N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.449420 -0.439942 -0.853761 -0.784818 -0.466753 -0.685273 -0.263815 -0.500589 -0.274171 -0.160184 -0.274986 0.338539 0.285147 0.135027 0.089042 0.216304 -0.505036 -0.453780 -0.054957 -0.453497 0.601380 0.227574 0.165862 0.009919 0.943810 -0.048467 0.095329 0.135766 0.094156 0.150434 0.156570 0.147263 0.147946 0.114945 0.151933 0.174510 0.149583 0.151259 0.149195 0.153280 0.151744 0.157016 0.150089 0.330419 0.218094 0.191227 0.167390 0.158821 0.159879 -0.00000 3.0473 -3.5971 2.0854 5.1551 -119.9236 -139.6705 -164.5984 -18.1933 -0.7268 1.5277 21.4739 1.7270 -23.2009 -18.1933 -0.7268 1.5277 185.0318 -8.6272 27.1360 68.2741 -91.1910 -25.7424 24.2468 6.9733 -5.4865 21.1364 -8905.2866 -2320.4309 -1778.0790 -489.2182 -9.4573 -148.4718 44.0415 25.2528 43.5001 -1684.8188 -1940.3171 -717.9849 104.5669 18.6081 17.4973 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-320 APULGAR 2022-07-23T00:00:00.000 0 Single Point isopyrazam_syn CONF25 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1215.6335527 RMSD=5.191e-09 Dipole=1.1864092,1.6382182,0.1486302 Quadrupole=16.4861941,-6.3799015,-10.1062926,11.169253,7.2164454,8.7996533 PG=C01[X(C20H23F2N3O1)] 0 2.3892820586 -0.0658789152 -2.7500424593 0 3.1497836177 -1.9160781366 -1.8334249203 0 0.8628035886 -0.4145747522 1.821940377 0 0.5183607391 -0.6318620959 -0.4173796801 0 4.5482681301 1.2339566696 0.8234477357 0 4.6959013329 0.7335399235 -0.4160059302 0 -3.3492078104 1.2744242719 0.6159961242 0 -1.9328368444 0.7821153751 1.0519957886 0 -4.0341304739 -0.0805210974 0.9840924964 0 -2.2107869894 0.3978393398 2.5393183496 0 -3.6553137207 -0.1912624209 2.4927923173 0 -1.84383031 -0.5146613959 0.2777473303 0 -3.144398626 -1.0522409182 0.2374315556 0 -3.5057214147 1.7706118832 -0.8290025696 0 -0.8009684018 -1.1725675119 -0.3580943503 0 -3.413302791 -2.2420906317 -0.4182611958 0 -2.6235936514 3.0001025118 -1.0858725404 0 -4.9737256403 2.0907022882 -1.1417709196 0 -1.0688543528 -2.371610413 -1.0404964462 0 -2.3569018422 -2.8982360487 -1.0682768841 0 1.2742719728 -0.3067163682 0.6631585469 0 2.6391959218 0.2115369556 0.4024331244 0 3.5473381252 0.1154492625 -0.6871560707 0 3.344330427 0.9400909535 1.3501591194 0 3.4460191825 -0.5761200638 -1.9982644119 0 5.6302093735 1.9938986429 1.4368717714 0 -3.6948581636 2.0697497658 1.2883196208 0 -1.1002688733 1.4681109415 0.9172711073 0 -5.0996116081 -0.1739084762 0.7807692531 0 -2.1675801017 1.2932642643 3.16478652 0 -1.4712058458 -0.3094585153 2.9118000846 0 -3.7027859706 -1.2229381945 2.8473245427 0 -4.3481850971 0.4022995113 3.0949664332 0 -3.1810314772 0.975263898 -1.5101729602 0 -4.4186318026 -2.6489336382 -0.452030115 0 -1.5621082152 2.7742132429 -0.9526450306 0 -2.7579781175 3.3691927199 -2.1077952263 0 -2.8818637317 3.8163085162 -0.4007628034 0 -5.0832885028 2.4559004423 -2.1680108589 0 -5.6140424481 1.210972289 -1.0334471126 0 -5.3552317814 2.8683543668 -0.4694921842 0 -0.2569412017 -2.8798096969 -1.5497953625 0 -2.542109093 -3.8224649245 -1.6049381693 0 0.9206508177 -0.5487709303 -1.3407033706 0 3.056640279 1.2580576085 2.3392782246 0 4.3538808549 -0.4889435953 -2.5931124658 0 5.3263325966 2.2773204053 2.4430618236 0 6.5272261626 1.3755532757 1.4843721285 0 5.8300807626 2.8890322578 0.8464808419