Gaussian 16 GINC-CIBELES2-308 APULGAR Optimization sedaxane_cis/ CONF2 water EM64L-G16RevC.01 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 43 43 87 87 642 (5D, 7F) 6-311+G(d,p) 123 123 C1[X(C18H19F2N3O)] C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 312.20890639999976 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0575,1.4717,-1.7817;1.291,-.459,-2.7634;.5576,-2.3828,1.1768;-.3971,-.7525,-.093;4.135,-.4892,.4935;3.8516,.1281,-.6447;-1.6515,2.278,.0046;-1.5303,2.0241,1.4677;-2.2164,1.2239,-.9233;-2.9916,2.472,-.6274;-.9344,3.0783,2.3512;-.1731,1.8181,2.0672;-2.6799,-.0976,-.4139;-1.7574,-1.0799,-.0074;-4.0358,-.3964,-.3681;-2.2187,-2.3249,.4219;-4.4977,-1.6301,.0662;-3.58,-2.5904,.4564;.6589,-1.3917,.4665;1.9948,-.8297,.1966;2.5629,-.0582,-.8435;3.0665,-1.0849,1.0288;1.975,.499,-2.0834;5.482,-.4946,1.0242;-.8401,2.8688,-.409;-2.337,1.443,1.9025;-1.7568,1.1865,-1.9082;-3.8613,2.3846,.0132;-3.0939,3.2052,-1.4167;-1.3541,3.2143,3.3397;-.5896,3.9937,1.8855;.6857,1.8887,1.4092;-.066,1.0875,2.8587;-4.745,.3578,-.6849;-1.5312,-3.0953,.7267;-5.5591,-1.837,.0912;-.215,.1599,-.4818;-3.9154,-3.5629,.7919;3.1249,-1.6365,1.953;2.7302,.9351,-2.7361;6.1163,.0872,.3644;5.4973,-.0515,2.0165;5.8614,-1.5121,1.0786; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-2989413/Gau-19741.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-2989413/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/water/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization sedaxane_cis/ CONF2 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 (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 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3708 1.3594 1.2236 1.4017 1.3553 1.0083 1.3255 1.3353 1.4478 1.3171 1.49 1.5137 1.4943 1.0855 1.4989 1.498 1.0851 1.4988 1.4902 1.0875 1.0837 1.0821 1.4994 1.0825 1.0835 1.0842 1.0824 1.4076 1.3891 1.3955 1.3871 1.0827 1.3873 1.0766 1.3845 1.0817 1.0821 1.4742 1.4141 1.3806 1.4811 1.0779 1.0893 1.0845 1.0869 1.0872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 128.3728 114.212 116.4374 112.3901 121.0265 126.5743 105.8381 120.9079 120.6917 113.954 115.1122 116.015 119.4266 119.3521 115.1033 115.8489 116.0742 121.6051 114.922 120.6695 115.217 114.2418 117.3356 118.7632 117.684 117.9728 114.2082 118.1964 117.8656 118.3849 117.8443 114.1891 117.7617 118.3656 117.5438 118.6236 114.1629 120.9093 120.3722 118.6928 117.0918 123.2327 119.6538 121.7807 118.6796 119.5393 120.1863 120.9549 118.8582 118.9752 120.2728 120.7505 120.709 118.9417 120.3492 123.8583 119.3485 116.7905 134.9642 121.5073 103.4334 111.0513 117.4866 131.4155 107.2804 121.9196 130.7976 105.8673 110.3891 108.1688 110.6959 109.3462 112.1486 108.6096 110.2507 110.2746 109.1776 109.1784 109.3253 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 40 165.7027 -16.0019 -2.4567 175.8388 -1.2236 179.3837 166.7128 -12.6799 0.7909 179.7688 -0.8625 179.6479 -179.7718 0.7385 1.8068 121.39 -117.7916 -179.37 -59.7868 61.0316 -0.4065 -178.2061 178.4759 108.3876 -36.7315 -110.6167 179.295 34.1759 34.6506 -35.4376 179.4433 0.4387 -144.3972 143.8746 -0.9613 -2.1501 141.9771 -146.7432 -2.6161 142.8284 -1.2037 -1.7124 -145.7445 1.6212 -142.4654 146.4142 2.3276 3.4613 -139.9528 147.2575 3.8433 -73.7202 108.1473 -144.5431 37.3245 71.334 -106.7984 -144.2786 -0.1272 0.029 144.1804 0.5672 -177.7921 178.7304 0.3711 178.2166 -1.5625 0.0433 -179.7359 -178.683 1.0437 -0.4292 179.2974 -0.3994 -179.9508 179.378 -0.1735 0.0696 179.949 -179.6627 0.2166 0.3413 -179.5363 179.8905 0.0129 154.3187 -21.4894 -26.2598 157.9321 -176.4173 0.9796 -0.0909 177.3059 177.5029 -3.0693 0.551 179.9788 -115.6924 127.4214 5.0017 67.0463 -49.84 -172.2596 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 666 A 642 A 1016 666 2140.0455192794 43 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= 642 RedAO= T EigKep= 1.26D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 5.48D-07 NBFU= 639 Berny optimization. local minimum Step number 36 out of a maximum of 238 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00237 0.00440 0.00675 0.00759 0.00876 0.01365 0.01623 0.01719 0.01882 0.01996 0.02023 0.02042 0.02107 0.02206 0.02229 0.02240 0.02262 0.02275 0.02281 0.02293 0.02369 0.02413 0.02727 0.03103 0.03121 0.03208 0.03248 0.03272 0.03527 0.03640 0.03916 0.04016 0.05159 0.05609 0.07557 0.07749 0.07855 0.08094 0.09862 0.10095 0.10390 0.10483 0.10568 0.10902 0.11238 0.14894 0.15285 0.15678 0.15801 0.15974 0.15987 0.16006 0.16011 0.16030 0.16064 0.16092 0.16493 0.16596 0.16924 0.17410 0.19234 0.21950 0.22377 0.22714 0.23541 0.23695 0.24235 0.24464 0.24817 0.24940 0.25181 0.26135 0.26500 0.26925 0.28181 0.28907 0.29126 0.31115 0.32031 0.32620 0.33508 0.33951 0.34599 0.35013 0.35147 0.35183 0.35338 0.35378 0.35421 0.35489 0.35566 0.35571 0.35609 0.35693 0.35702 0.35725 0.35748 0.35767 0.35812 0.36271 0.36540 0.37129 0.38610 0.39241 0.41755 0.43076 0.45335 0.45667 0.46885 0.47261 0.47728 0.47972 0.48283 0.50503 0.52384 0.53034 0.55914 0.57746 0.59172 0.65952 0.90773 1.00442 -2.22217381e-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 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 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 2.63400 2.61074 2.33961 2.67846 2.57659 1.91040 2.54510 2.54300 2.75727 2.51811 2.82788 2.88018 2.85330 2.05281 2.85604 2.85187 2.05098 2.85270 2.82802 2.05545 2.04971 2.04788 2.85801 2.04874 2.05011 2.04883 2.04822 2.66566 2.64020 2.64223 2.63453 2.04834 2.63182 2.04194 2.63387 2.04853 2.04858 2.79243 2.68555 2.62379 2.80726 2.03639 2.05646 2.05950 2.05581 2.05989 2.19972 2.00448 2.02383 1.95796 2.09870 2.22650 1.83948 2.11439 2.10048 1.98885 2.00487 2.03206 2.08791 2.08929 2.00194 2.02370 2.02528 2.12368 1.99411 2.12289 2.01485 1.98584 2.03655 2.07685 2.04421 2.06179 2.00282 2.06282 2.04900 2.06492 2.05149 2.00238 2.04488 2.06526 2.05330 2.07080 1.99771 2.10082 2.11995 2.06225 2.06145 2.11730 2.10406 2.12124 2.07118 2.09075 2.09505 2.08978 2.09834 2.08663 2.09531 2.10123 2.09694 2.08486 2.10136 2.15285 2.09720 2.03298 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-0.00004 -0.00003 0.00068 0.00069 0.00066 0.00069 0.00070 0.00068 0.00000 0.00002 0.00013 0.00011 0.00012 0.00012 0.00011 0.00011 0.00010 0.00009 0.00010 -0.00004 -0.00006 -0.00003 -0.00004 -0.00000 0.00001 0.00002 0.00004 -0.00004 -0.00004 -0.00004 -0.00004 0.00002 0.00001 0.00002 0.00002 -0.00000 -0.00001 -0.00002 -0.00003 0.00009 0.00011 0.00009 0.00010 0.00011 0.00013 0.00001 0.00002 0.00001 0.00002 -0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00003 0.00003 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00005 0.00001 -0.00003 0.00003 0.00004 0.00002 -0.00001 -0.00004 -0.00003 -0.00003 0.00002 0.00001 -0.00020 -0.00020 -0.00017 -0.00017 -0.00018 -0.00015 2.63399 2.61076 2.33961 2.67845 2.57658 1.91040 2.54509 2.54300 2.75727 2.51813 2.82789 2.88018 2.85331 2.05281 2.85604 2.85188 2.05098 2.85271 2.82802 2.05545 2.04971 2.04788 2.85801 2.04874 2.05011 2.04883 2.04822 2.66566 2.64020 2.64223 2.63453 2.04834 2.63182 2.04194 2.63387 2.04853 2.04858 2.79243 2.68555 2.62379 2.80726 2.03639 2.05646 2.05950 2.05581 2.05989 2.19974 2.00447 2.02381 1.95797 2.09870 2.22649 1.83947 2.11439 2.10045 1.98884 2.00489 2.03208 2.08792 2.08931 2.00195 2.02368 2.02526 2.12369 1.99411 2.12290 2.01482 1.98584 2.03657 2.07683 2.04422 2.06177 2.00284 2.06283 2.04898 2.06494 2.05147 2.00238 2.04488 2.06526 2.05328 2.07081 1.99772 2.10083 2.11994 2.06225 2.06144 2.11732 2.10406 2.12124 2.07118 2.09075 2.09505 2.08979 2.09834 2.08663 2.09531 2.10123 2.09694 2.08485 2.10136 2.15285 2.09721 2.03297 2.34288 2.13068 1.80932 1.94158 2.04385 2.29742 1.87636 2.12942 2.27723 1.83352 1.93337 1.88253 1.94106 1.89697 1.97036 1.91139 1.89044 1.91442 1.91515 1.91630 1.91594 2.44531 -0.72567 -0.32915 2.78306 0.09062 -3.03181 2.86153 -0.26091 0.01263 -3.13536 -0.01088 -3.13394 3.13768 0.01462 1.01617 3.10431 -1.08800 -2.13289 -0.04475 2.04613 -0.00945 -3.12662 -3.09667 1.95824 -0.57190 -1.86199 -3.09027 0.66279 0.67803 -0.55025 -3.08038 -0.02423 -2.51856 2.47888 -0.01546 -0.05208 2.47032 -2.57792 -0.05552 2.48826 -0.03077 -0.02917 -2.54819 0.02359 -2.48350 2.54590 0.03881 0.06725 -2.44323 2.59509 0.08461 -1.26613 1.89525 -2.51511 0.64627 1.23098 -1.89083 -2.53148 -0.00138 -0.00485 2.52524 0.00474 -3.10771 3.12719 0.01474 3.12412 -0.02349 0.00189 3.13747 -3.13277 0.00394 -0.02127 3.11544 -0.01200 3.13612 3.13568 0.00062 0.01097 -3.13790 -3.12572 0.00859 0.00549 -3.12875 3.14053 0.00629 2.81767 -0.35488 -0.34244 2.76820 3.11779 -0.05290 0.00319 3.11568 -3.11429 0.00665 0.00449 3.12542 -2.06120 2.18978 0.05209 1.11086 -0.92134 -3.05904 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.001513 0.000202 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.832959e-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 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3939 1.3815 1.2381 1.4174 1.3635 1.0109 1.3468 1.3457 1.4591 1.3325 1.4965 1.5241 1.5099 1.0863 1.5114 1.5091 1.0853 1.5096 1.4965 1.0877 1.0847 1.0837 1.5124 1.0841 1.0849 1.0842 1.0839 1.4106 1.3971 1.3982 1.3941 1.0839 1.3927 1.0806 1.3938 1.084 1.0841 1.4777 1.4211 1.3884 1.4855 1.0776 1.0882 1.0898 1.0879 1.09 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 126.0345 114.8485 115.9571 112.183 120.2466 127.5691 105.3942 121.1459 120.3484 113.9524 114.8708 116.4287 119.6285 119.7077 114.7029 115.9492 116.0403 121.6781 114.2543 121.6326 115.4421 113.7802 116.686 118.9945 117.1244 118.132 114.7533 118.1906 117.3989 118.311 117.5418 114.7277 117.1631 118.3309 117.6451 118.6479 114.4606 120.3679 121.4644 118.1583 118.1124 121.3125 120.5535 121.5383 118.6699 119.7909 120.0374 119.7357 120.2263 119.5551 120.0525 120.3914 120.1458 119.4538 120.3991 123.3492 120.1606 116.4811 134.2378 122.0789 103.6661 111.2446 117.1048 131.6317 107.5074 122.0065 130.4757 105.053 110.7725 107.8604 111.2154 108.6891 112.8936 109.5134 108.3148 109.6893 109.7299 109.7954 109.7756 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 140.0976 -41.5843 -18.8678 159.4504 5.1912 -173.7099 163.953 -14.9481 0.7227 -179.6444 -0.6224 -179.5607 179.7778 0.8394 58.1833 177.8248 -62.3756 -122.2456 -2.6041 117.1955 -0.5416 -179.1431 -177.4334 112.1921 -32.7742 -106.6908 -177.0653 37.9684 38.8424 -31.5322 -176.4985 -1.3861 -144.2998 142.0306 -0.8831 -2.984 141.5378 -147.7053 -3.1835 142.5686 -1.7608 -1.6691 -145.9984 1.3506 -142.295 145.8685 2.2229 3.8534 -139.986 148.6888 4.8493 -72.5495 108.5831 -144.1102 37.0224 70.5234 -108.344 -145.0435 -0.0804 -0.2785 144.6846 0.2724 -178.0591 179.1766 0.8451 179.0 -1.3452 0.1084 179.7632 -179.4966 0.2241 -1.2192 178.5016 -0.688 179.6862 179.6609 0.0352 0.6282 -179.7887 -179.0911 0.492 0.3152 -179.2639 179.9397 0.3606 161.4434 -20.3338 -19.6183 158.6045 178.6336 -3.0321 0.1832 178.5175 -178.4338 0.3827 0.2559 179.0725 -118.0864 125.4771 2.9945 63.6576 -52.7789 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0470624379 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 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4.347043 1.084146 2.240075 5.198678 5.489734 5.833362 6.346329 6.632805 6.863749 5.410245 5.758767 6.469438 5.894597 7.128528 7.344946 3.842182 2.498665 5.662051 4.205619 5.058821 0.000000 5.294678 7.138815 5.937618 5.215532 6.091714 6.152095 2.771253 2.229389 4.290537 3.771055 1.084869 2.231954 5.167814 5.579773 6.040971 6.724625 7.102375 7.401647 5.395998 5.421060 5.736101 5.685490 6.176374 6.855101 2.615870 3.101024 4.891509 4.043184 4.192906 1.826554 0.000000 3.676770 5.075516 3.811881 3.331646 3.747418 3.876983 2.766217 2.224172 3.849764 4.268897 2.232589 1.084195 4.399950 4.190496 5.621471 5.293497 6.481186 6.338137 3.138801 2.925119 3.386970 3.220043 4.146968 4.746969 2.551648 3.097082 4.240328 4.792291 4.915632 3.120095 2.517096 0.000000 5.102756 6.087813 3.181557 3.579490 4.503965 5.030345 3.493941 2.237143 4.411167 4.793698 2.243634 1.083872 4.432071 4.056108 5.398558 4.789158 5.961283 5.692501 3.131075 3.477530 4.490704 3.539404 5.442363 5.400616 3.799329 2.500345 5.106281 4.942241 5.681625 2.546195 3.121334 1.823025 0.000000 6.069508 6.908918 6.077188 4.562156 8.907585 8.611778 3.757250 4.247126 2.717982 2.815508 5.601729 5.599138 2.140094 3.389358 1.083932 3.864821 2.149442 3.391332 5.729087 6.869045 7.379772 7.994651 7.079176 10.268880 4.707668 3.709080 3.380428 2.385874 3.452346 5.983463 6.106615 6.098261 5.980518 0.000000 5.568045 4.961518 2.479012 2.684665 6.327640 6.408920 5.407544 5.172235 4.670520 5.936961 6.440804 5.317313 3.415220 2.149726 3.861334 1.080550 3.395069 2.149968 2.851591 4.242335 5.253907 5.157196 5.558174 7.635591 6.064011 4.732280 5.007123 6.035910 6.857028 6.855956 7.270513 5.553408 4.978487 4.945242 0.000000 7.572801 7.798685 6.132518 5.293666 9.767763 9.658126 5.714092 5.769404 4.676122 5.136261 7.128504 6.855872 3.413225 3.876607 2.152306 3.399299 1.084034 2.155578 6.211093 7.606802 8.390155 8.655242 8.267280 11.125736 6.718806 4.939370 5.292176 4.627619 5.894857 7.314411 7.877941 7.460169 6.863656 2.475548 4.293926 0.000000 2.098237 2.806792 3.144150 1.010942 4.496728 4.034516 2.795214 3.275666 2.405614 3.762979 4.458629 3.383567 2.552237 2.057965 3.931999 3.304495 4.711701 4.458542 2.021807 2.515566 2.761236 3.829024 2.656392 5.929506 2.916875 3.663149 2.307674 4.464335 4.402803 5.347776 4.834311 3.052392 3.795250 4.627128 3.644937 5.776395 0.000000 7.370031 7.005992 4.698052 4.595802 8.691067 8.747686 6.341891 6.135329 5.392807 6.332174 7.474823 6.739171 3.896577 3.396373 3.395530 2.144660 2.155680 1.084060 5.108432 6.565132 7.535554 7.487182 7.653180 9.997666 7.241391 5.359949 5.900385 6.071858 7.236851 7.689290 8.358236 7.239092 6.446132 4.292433 2.469755 2.490764 5.404997 0.000000 5.295611 5.252369 2.810089 4.196915 2.123518 3.248361 5.939278 5.225095 6.446716 7.360613 5.358886 3.940246 6.307809 5.285928 7.473431 5.699839 7.771195 6.974672 2.905093 2.243096 3.273653 1.077609 4.727482 2.816991 5.887254 5.567526 6.695697 7.782133 8.141961 5.798914 5.895926 3.580785 3.380386 8.315834 5.256354 8.785752 4.525120 7.498591 0.000000 2.014324 2.014054 5.632274 4.381284 3.835811 2.523349 5.565186 6.245883 5.501872 6.568020 6.856333 5.809523 6.104504 5.631176 7.437755 6.640025 8.236365 7.882040 4.478751 3.520705 2.156125 4.316231 1.088234 4.912530 4.928880 6.992416 4.817637 7.540667 6.721262 7.879589 6.762896 4.864354 6.304199 7.991248 6.615816 9.276975 3.695118 8.708155 5.392990 0.000000 5.738371 6.119645 6.060743 6.476217 2.092602 2.721463 7.263081 6.939900 8.063414 8.745149 6.606608 5.585225 8.521383 7.813591 9.865366 8.620815 10.516125 9.949424 5.569793 4.198469 3.897068 3.217267 5.056892 1.089838 6.668737 7.716759 8.008149 9.433488 9.178989 7.228447 6.555607 4.721037 5.592306 10.510832 8.340052 11.575703 6.245057 10.644108 3.572393 5.019042 0.000000 6.370999 6.407283 5.249302 6.279802 2.076059 3.311940 7.564413 6.975284 8.276029 9.063344 6.728364 5.539461 8.433073 7.525773 9.693878 8.081320 10.130636 9.392135 5.113234 3.950585 4.198922 2.622088 5.605192 1.087889 7.205286 7.546856 8.369069 9.612439 9.676001 7.186307 6.951552 4.907782 5.204560 10.456342 7.640867 11.165890 6.331571 9.947154 2.476820 5.833862 1.780941 0.000000 6.105917 5.827371 5.937319 6.600594 2.094956 2.751990 8.122182 7.835351 8.656063 9.575587 7.768798 6.529552 8.892796 7.963247 10.221974 8.566318 10.701036 9.942483 5.564391 4.192337 3.917406 3.193332 5.081218 1.090047 7.631221 8.486789 8.524282 10.268682 10.073634 8.398965 7.874654 5.705599 6.379738 10.990629 8.089915 11.770901 6.518602 10.515988 3.534717 5.031179 1.783422 1.781611 0.000000 C18H19F2N3O 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 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0336,.0559,2.4727;-1.5592,-2.0684,2.2227;-.3647,-1.3239,-2.1226;.4178,-.8972,-.0122;-4.0199,.0641,-.6948;-3.8309,-.1046,.628;1.5012,2.0919,.8263;1.3258,2.3238,-.6416;2.197,.8407,1.3491;2.8704,2.1875,1.4555;.6828,3.6036,-1.1242;-.0575,2.2903,-1.244;2.7056,-.2202,.4242;1.8048,-1.0773,-.2419;4.0737,-.4082,.2122;2.2771,-2.0958,-1.0753;4.5498,-1.4094,-.6331;3.6463,-2.2553,-1.2741;-.5682,-.9819,-.9502;-1.9301,-.6152,-.5095;-2.5676,-.5086,.7561;-2.9188,-.2361,-1.4077;-2.0845,-.7939,2.1316;-5.3115,.5164,-1.2009;.6665,2.4365,1.4301;2.1252,1.9308,-1.2616;1.7805,.452,2.2757;3.7019,2.379,.7859;2.9669,2.6343,2.4381;1.0681,4.061,-2.0285;.3407,4.3054,-.371;-.8875,2.1172,-.5684;-.1798,1.8505,-2.2271;4.7732,.2482,.7169;1.5761,-2.76,-1.56;5.6164,-1.5306,-.7842;.1897,-.3765,.8237;4.0019,-3.0459,-1.9249;-2.8926,-.1503,-2.4816;-2.8618,-.6825,2.885;-5.5615,1.478,-.753;-5.2372,.6227,-2.2811;-6.0797,-.2165,-.9544; 0.3621599 0.1713338 0.1606862 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= 663 663 663 663 663 MxSgAt= 43 MxSgA2= 43. 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= 642 RedAO= T EigKep= 1.36D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.16D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 -1.66982238e+00 1.44832097e+00 -4.51787787e-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 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.011091757 0.010312425 0.002163528 -0.008352506 -0.010272708 -0.009606357 -0.002681919 -0.017365110 0.012500947 0.001036805 0.002319036 -0.002796208 0.009502782 -0.002954817 0.009286468 0.011055448 0.010500121 -0.013159592 0.006408953 0.003965709 0.001874388 -0.005438498 -0.002637539 -0.002057619 0.000823509 -0.003946644 -0.005644120 -0.008391723 0.006306362 -0.001927947 -0.000895453 0.008706933 0.005470968 0.008592062 -0.005569603 0.001654673 -0.000513843 0.002071037 -0.002015356 -0.002115673 -0.000783313 0.000170990 -0.004099751 0.003145864 -0.001369009 0.002020704 -0.005032214 0.001613054 -0.004687406 -0.000653518 -0.000125636 -0.001442280 -0.004870626 0.001914653 0.004889162 0.011913794 -0.007473842 -0.004382885 -0.001146372 0.000199055 -0.010968857 0.000079855 -0.004910069 -0.003098870 -0.005864049 0.009032439 0.014648295 0.002098341 0.004284933 0.007631567 0.000233327 0.002925989 0.001036926 -0.000459052 0.000175732 -0.000232064 -0.000381821 -0.000601408 0.000845621 -0.000612114 0.000307848 -0.000194386 -0.000410000 0.000669399 -0.000058799 0.000887156 -0.000884845 -0.000499100 0.000073168 0.001237138 0.000291523 0.000657797 -0.000990795 -0.000096230 -0.000564375 -0.001152118 0.000072960 -0.000828039 0.000891217 -0.000307418 0.000729364 -0.000197217 0.001865899 0.000550824 -0.000142993 -0.001573588 -0.000307037 0.000124813 0.001690596 0.001990914 -0.001456828 -0.000521989 -0.001435434 0.000519895 -0.000355618 -0.000083673 -0.000098023 -0.000230438 -0.000098343 -0.000932148 0.000485743 0.001216783 -0.001611162 -0.000708165 0.000900352 0.002152179 0.000040663 -0.002382759 -0.000017012 0.017365110 0.004853721 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1136.84145559144 -1136.84145609027 -0.000000498830 -1136.84145609404 -0.000000003770 -1136.84145609546 -0.000000001412 -1136.84145609564 -0.000000000183 -1136.84145609556 0.000000000078 -1136.84145609574 -0.000000000181 -1136.84145609558 0.000000000166 -1136.84145610 8 1.132202226241e+03 -6.931177382994e+03 2.524780280270e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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) PT374161.400S 2021-12-24T15:39:51.000 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.091671 -0.107059 -0.437874 0.061503 0.169545 -0.216772 0.274333 -0.191231 -1.067152 -0.695380 -0.436843 -0.376378 1.105946 0.239071 -0.233570 -0.038671 -0.490650 -0.413596 -0.120182 0.407790 -0.510318 0.095530 -0.214810 -0.321471 0.175591 0.177307 0.224004 0.165050 0.170231 0.165064 0.164458 0.187115 0.177195 0.160827 0.171850 0.159056 0.320170 0.161209 0.186526 0.246081 0.199995 0.199296 0.198885 -0.00000 -24.70291 -24.70108 -19.10753 -14.41524 -14.35752 -14.35643 -10.35045 -10.29968 -10.22764 -10.22582 -10.22309 -10.20856 -10.19834 -10.18855 -10.17983 -10.17761 -10.17593 -10.17504 -10.17413 -10.17315 -10.17266 -10.16601 -10.16300 -10.16170 -1.26617 -1.20934 -1.08007 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1.68018 1.69308 1.71009 1.72092 1.72720 1.73762 1.73951 1.74640 1.76055 1.76312 1.76721 1.77589 1.78888 1.79034 1.79811 1.80867 1.81864 1.82966 1.83014 1.84359 1.85001 1.86208 1.86562 1.87187 1.88325 1.89035 1.90232 1.90582 1.91993 1.92400 1.93076 1.93793 1.94153 1.94970 1.95410 1.96472 1.97114 1.97237 1.99150 1.99563 2.01511 2.01645 2.04089 2.04367 2.04731 2.05552 2.06901 2.07370 2.08158 2.08427 2.08748 2.09306 2.10393 2.12697 2.13866 2.14860 2.16344 2.17781 2.18010 2.19245 2.20989 2.22208 2.23007 2.23242 2.23890 2.25399 2.27352 2.28964 2.30453 2.32480 2.34002 2.35015 2.37097 2.38355 2.39189 2.39674 2.40223 2.42553 2.42992 2.44750 2.45410 2.46807 2.47409 2.48287 2.48830 2.49742 2.50965 2.51605 2.53240 2.54225 2.58212 2.58648 2.59368 2.60791 2.61515 2.63919 2.64570 2.65099 2.66771 2.67576 2.68256 2.69276 2.70926 2.71767 2.72377 2.72968 2.73448 2.75251 2.75890 2.76115 2.77602 2.78477 2.79158 2.79548 2.80456 2.81411 2.82690 2.83296 2.84475 2.85289 2.86300 2.86850 2.87435 2.88466 2.89196 2.90694 2.91621 2.91862 2.92610 2.93999 2.94669 2.95419 2.96910 2.97169 2.98228 2.99050 2.99502 3.00850 3.03105 3.03824 3.04854 3.05317 3.06271 3.08644 3.11126 3.13593 3.15484 3.17561 3.19080 3.20478 3.22165 3.24856 3.27254 3.31179 3.32707 3.34991 3.37413 3.38642 3.39788 3.42994 3.43723 3.46839 3.50644 3.50837 3.54894 3.56411 3.57792 3.59299 3.61223 3.62863 3.63858 3.68178 3.69065 3.72576 3.73854 3.76065 3.77231 3.78361 3.79885 3.82632 3.83189 3.85186 3.86340 3.88891 3.89772 3.95182 3.95726 4.00856 4.01198 4.03305 4.06094 4.07390 4.08092 4.10315 4.13417 4.14772 4.19611 4.22586 4.29849 4.36361 4.38061 4.44327 4.53961 4.61190 4.65611 4.77399 4.85179 4.88710 4.90548 4.98891 5.11615 5.13716 5.28985 5.43773 5.81566 6.37605 6.39476 6.40811 6.48328 6.58377 6.68045 23.62373 23.67551 23.77863 23.87350 23.89205 23.89619 23.92085 23.93348 23.93826 23.95859 23.97101 23.97814 24.01021 24.01638 24.07299 24.10071 24.11630 24.19245 35.51171 35.57907 35.65754 50.04031 66.76984 66.83280 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.111369 -0.114627 -0.432182 0.095341 0.082325 -0.104237 0.249255 -0.192073 -0.896231 -0.667013 -0.459398 -0.382100 1.146020 0.164879 -0.373454 -0.118954 -0.512793 -0.260932 -0.371335 1.125848 -0.981437 -0.177272 -0.070279 -0.286263 0.170503 0.181227 0.218973 0.165471 0.171451 0.166430 0.165410 0.196344 0.186141 0.162144 0.167743 0.162205 0.327117 0.164653 0.193659 0.251683 0.204944 0.188324 0.203859 -0.00000 -1.78216786e+00 1.60525952e+00 2.25055524e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5298 4.0802 0.5720 6.1233 -103.9790 -146.3577 -142.2278 -4.0733 11.5453 -0.8581 26.8758 -15.5028 -11.3730 -4.0733 11.5453 -0.8581 -146.8181 -9.3876 46.0722 -4.6013 10.3984 -63.8101 -42.8120 17.0029 2.2096 20.2470 -5237.7385 -2332.5278 -1540.1306 -102.5479 282.5163 -23.5218 36.6176 -4.0180 -60.5252 -1423.8354 -1193.2799 -650.3740 14.5868 -47.7046 4.2484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1136.8414561 1.308E-9 2.773E-6 20.3193059,-11.5041737,-8.8151323,-0.7837062,8.5137569,-0.7060166 C01 [X(C18H19F2N3O1)] 1.7987382 1.5543518 0.3900793 0.000000741 -0.000004967 -0.000000763 -0.000001962 -0.000010314 -0.000001977 -0.000002718 -0.000002069 0.000003578 0.000000642 -0.000002581 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9656,.9969,-2.281;1.4678,-1.0572,-2.8977;.3521,-2.0775,1.4123;-.4582,-.8498,-.3439;4.0016,-.2594,.5747;3.7895,.1075,-.7036;-1.5166,2.2339,.0833;-1.3149,1.868,1.5203;-2.2365,1.2935,-.876;-2.8943,2.5771,-.4305;-.6481,2.8508,2.455;.0772,1.5923,2.0336;-2.7439,-.0431,-.4337;-1.8436,-1.0982,-.1765;-4.1107,-.2919,-.2859;-2.3156,-2.36,.1979;-4.5861,-1.5424,.1062;-3.6834,-2.5773,.3446;.5413,-1.3025,.4655;1.9007,-.7993,.1781;2.5193,-.2064,-.9557;2.9082,-.8101,1.1334;2.0107,.0756,-2.3227;5.3067,-.0501,1.1926;-.6872,2.7838,-.3523;-2.1093,1.267,1.9511;-1.8398,1.2988,-1.8888;-3.7126,2.4939,.2766;-3.0007,3.3752,-1.1557;-1.0131,2.9172,3.4737;-.309,3.7906,2.0322;.8941,1.6948,1.3282;.2095,.8003,2.7616;-4.8097,.5141,-.4776;-1.6155,-3.1653,.368;-5.6516,-1.7074,.2183;-.2368,-.0433,-.9117;-4.0388,-3.5584,.6385;2.9002,-1.1539,2.1546;2.7774,.4704,-2.9864;5.5618,1.0088,1.1545;5.251,-.3774,2.2286;6.0615,-.6309,.6624; Gaussian 16 GINC-CIBELES2-308 APULGAR Optimization sedaxane_cis/ CONF2 water EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] 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 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9656,.9969,-2.281;1.4678,-1.0572,-2.8977;.3521,-2.0775,1.4123;-.4582,-.8498,-.3439;4.0016,-.2594,.5747;3.7895,.1075,-.7036;-1.5166,2.2339,.0833;-1.3149,1.868,1.5203;-2.2365,1.2935,-.876;-2.8943,2.5771,-.4305;-.6481,2.8508,2.455;.0772,1.5923,2.0336;-2.7439,-.0431,-.4337;-1.8436,-1.0982,-.1765;-4.1107,-.2919,-.2859;-2.3156,-2.36,.1979;-4.5861,-1.5424,.1062;-3.6834,-2.5773,.3446;.5413,-1.3025,.4655;1.9007,-.7993,.1781;2.5193,-.2064,-.9557;2.9082,-.8101,1.1334;2.0107,.0756,-2.3227;5.3067,-.0501,1.1926;-.6872,2.7838,-.3523;-2.1094,1.267,1.9511;-1.8398,1.2988,-1.8888;-3.7126,2.4939,.2766;-3.0007,3.3752,-1.1557;-1.0131,2.9172,3.4737;-.309,3.7906,2.0322;.8941,1.6948,1.3282;.2095,.8003,2.7616;-4.8097,.5141,-.4776;-1.6155,-3.1653,.368;-5.6516,-1.7074,.2183;-.2368,-.0433,-.9117;-4.0388,-3.5584,.6385;2.9002,-1.1539,2.1546;2.7774,.4704,-2.9864;5.5618,1.0088,1.1545;5.251,-.3774,2.2286;6.0615,-.6309,.6624; Optimization sedaxane_cis/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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/sedaxane_cis/water/CONF2/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 1 2 3 4 4 4 5 5 5 6 7 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 20 20 21 22 23 24 24 24 23 23 19 14 19 37 6 22 24 21 8 9 10 25 11 12 26 10 13 27 28 29 12 30 31 32 33 14 15 16 17 34 18 35 18 36 38 20 21 22 23 39 40 41 42 43 1.3939 1.3815 1.2381 1.4174 1.3635 1.0109 1.3468 1.3457 1.4591 1.3325 1.4965 1.5241 1.5099 1.0863 1.5114 1.5091 1.0853 1.5096 1.4965 1.0877 1.0847 1.0837 1.5124 1.0841 1.0849 1.0842 1.0839 1.4106 1.3971 1.3982 1.3941 1.0839 1.3927 1.0806 1.3938 1.084 1.0841 1.4777 1.4211 1.3884 1.4855 1.0776 1.0882 1.0898 1.0879 1.09 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 19 6 6 22 5 8 8 8 9 10 7 7 7 11 12 7 7 10 10 13 7 7 9 9 28 8 8 12 12 30 8 8 11 11 32 9 9 14 4 4 13 13 13 17 14 14 18 15 15 18 16 16 17 3 3 4 19 19 21 6 6 20 5 5 20 1 1 1 2 2 21 5 5 5 41 41 42 4 4 4 5 5 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 19 37 37 22 24 24 21 9 10 25 25 25 11 12 26 26 26 13 27 13 27 27 28 29 28 29 29 30 31 30 31 31 32 33 32 33 33 14 15 15 13 16 16 17 34 34 18 35 35 18 36 36 17 38 38 4 20 20 21 22 22 20 23 23 20 39 39 2 21 40 21 40 40 41 42 43 42 43 43 126.0345 114.8485 115.9571 112.183 120.2466 127.5691 105.3942 121.1459 120.3484 113.9524 114.8708 116.4287 119.6285 119.7077 114.7029 115.9492 116.0403 121.6781 114.2543 121.6326 115.4421 113.7802 116.686 118.9945 117.1244 118.132 114.7533 118.1906 117.3989 118.311 117.5418 114.7277 117.1631 118.3309 117.6451 118.6479 114.4606 120.3679 121.4644 118.1583 118.1124 121.3125 120.5535 121.5383 118.6699 119.7909 120.0374 119.7357 120.2263 119.5551 120.0525 120.3914 120.1458 119.4538 120.3991 123.3492 120.1606 116.4811 134.2378 122.0789 103.6661 111.2446 117.1048 131.6317 107.5074 122.0065 130.4757 105.053 110.7725 107.8604 111.2154 108.6891 112.8936 109.5134 108.3148 109.6893 109.7299 109.7954 109.7756 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 37 37 14 14 37 37 22 24 6 6 24 24 6 6 6 22 22 22 5 5 9 9 9 10 10 10 25 25 25 8 8 25 25 8 8 25 25 7 7 26 26 7 7 26 26 13 13 27 27 7 7 10 10 27 27 30 30 31 31 9 9 15 15 9 9 14 14 4 4 13 13 13 13 34 34 14 14 35 35 15 15 36 36 3 3 4 4 19 19 22 22 19 19 21 21 6 6 6 20 20 20 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 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 20 20 20 20 21 21 21 21 21 21 14 14 14 14 19 19 19 19 6 6 22 22 22 22 24 24 24 24 24 24 21 21 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 23 23 13 16 13 16 3 20 3 20 21 21 20 39 20 39 41 42 43 41 42 43 20 23 11 12 26 11 12 26 11 12 26 13 27 13 27 28 29 28 29 30 31 30 31 32 33 32 33 28 29 28 29 14 15 14 15 14 15 32 33 32 33 4 16 4 16 17 34 17 34 18 35 18 35 18 36 18 36 17 38 17 38 16 38 16 38 21 22 21 22 6 23 6 23 5 39 5 39 1 2 40 1 2 40 140.0976 -41.5843 -18.8678 159.4504 5.1912 -173.7099 163.953 -14.9481 0.7227 -179.6444 -0.6224 -179.5607 179.7778 0.8394 58.1833 177.8248 -62.3756 -122.2456 -2.6041 117.1955 -0.5416 -179.1431 -177.4334 112.1921 -32.7742 -106.6908 -177.0653 37.9684 38.8424 -31.5322 -176.4985 -1.3861 -144.2998 142.0306 -0.8831 -2.984 141.5378 -147.7053 -3.1835 142.5686 -1.7608 -1.6691 -145.9984 1.3506 -142.295 145.8685 2.2229 3.8534 -139.986 148.6888 4.8493 -72.5495 108.5831 -144.1102 37.0224 70.5234 -108.344 -145.0435 -0.0804 -0.2785 144.6846 0.2724 -178.0591 179.1766 0.8451 179.0 -1.3452 0.1084 179.7632 -179.4966 0.2241 -1.2192 178.5016 -0.688 179.6862 179.6609 0.0352 0.6282 -179.7887 -179.0911 0.492 0.3152 -179.2639 179.9397 0.3606 161.4434 -20.3338 -19.6183 158.6045 178.6336 -3.0321 0.1832 178.5175 -178.4338 0.3827 0.2559 179.0725 -118.0864 125.4771 2.9945 63.6576 -52.7789 -175.2615 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00179 0.00290 0.00467 0.00689 0.00815 0.00892 0.00980 0.01284 0.01432 0.01555 0.01663 0.01707 0.01724 0.01747 0.01755 0.01826 0.01886 0.02035 0.02053 0.02140 0.02237 0.02437 0.02531 0.02649 0.02766 0.02859 0.02944 0.03136 0.03239 0.03305 0.03348 0.04802 0.04980 0.05112 0.05619 0.05719 0.05761 0.05864 0.05911 0.06044 0.06570 0.06785 0.06999 0.07408 0.08403 0.09561 0.10357 0.10839 0.11541 0.11661 0.12145 0.12363 0.13195 0.13875 0.14300 0.14588 0.14952 0.15762 0.16234 0.16581 0.17781 0.17903 0.18655 0.18971 0.19201 0.19284 0.19381 0.20367 0.20750 0.21457 0.21931 0.22127 0.22644 0.23153 0.24147 0.24299 0.25173 0.25785 0.26184 0.27010 0.27550 0.29397 0.31398 0.31739 0.32632 0.32863 0.34114 0.34250 0.34336 0.34576 0.34663 0.34733 0.34885 0.34925 0.35063 0.35142 0.35162 0.35192 0.35350 0.35420 0.35453 0.35704 0.35800 0.36139 0.36547 0.36629 0.37584 0.39017 0.39505 0.41419 0.42114 0.42846 0.44838 0.45663 0.46068 0.47048 0.48584 0.50358 0.51345 0.55772 0.65005 0.71617 Angle between quadratic step and forces= 79.21 degrees. 1 2 0.00034164 0.00000007 0.00000006 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 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 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 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2.22648 1.83947 2.11441 2.10047 1.98883 2.00488 2.03207 2.08792 2.08931 2.00195 2.02368 2.02526 2.12371 1.99410 2.12290 2.01482 1.98584 2.03656 2.07683 2.04421 2.06177 2.00284 2.06284 2.04898 2.06495 2.05146 2.00238 2.04487 2.06526 2.05328 2.07081 1.99773 2.10083 2.11994 2.06225 2.06144 2.11731 2.10406 2.12124 2.07117 2.09075 2.09504 2.08978 2.09835 2.08663 2.09531 2.10123 2.09694 2.08486 2.10136 2.15285 2.09721 2.03296 2.34290 2.13067 1.80931 1.94158 2.04384 2.29743 1.87636 2.12942 2.27723 1.83351 1.93338 1.88254 1.94106 1.89696 1.97036 1.91139 1.89045 1.91442 1.91515 1.91630 1.91594 2.44530 -0.72568 -0.32913 2.78308 0.09065 -3.03180 2.86153 -0.26092 0.01262 -3.13545 -0.01088 -3.13394 3.13777 0.01471 1.01602 3.10416 -1.08814 -2.13314 -0.04499 2.04589 -0.00945 -3.12665 -3.09660 1.95830 -0.57183 -1.86191 -3.09019 0.66286 0.67811 -0.55017 -3.08031 -0.02422 -2.51856 2.47889 -0.01546 -0.05211 2.47029 -2.57795 -0.05555 2.48824 -0.03078 -0.02918 -2.54820 0.02359 -2.48350 2.54591 0.03882 0.06727 -2.44320 2.59509 0.08462 -1.26609 1.89532 -2.51507 0.64633 1.23103 -1.89075 -2.53149 -0.00138 -0.00486 2.52524 0.00477 -3.10767 3.12720 0.01475 3.12409 -0.02352 0.00189 3.13746 -3.13278 0.00394 -0.02128 3.11543 -0.01200 3.13612 3.13568 0.00061 0.01097 -3.13790 -3.12572 0.00859 0.00550 -3.12875 3.14054 0.00629 2.81782 -0.35472 -0.34226 2.76837 3.11778 -0.05286 0.00318 3.11572 -3.11429 0.00665 0.00448 3.12542 -2.06120 2.18978 0.05210 1.11081 -0.92139 -3.05907 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000002 0.002010 0.000342 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.584157e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 666 A 642 A 642 1016 666 87 87 2137.3901538559 43 43 43 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 -0.0480163535 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.202662 0.000000 4.844396 4.567490 0.000000 3.031506 3.205446 2.290823 0.000000 4.353297 4.371997 4.162379 4.591603 0.000000 3.354653 3.400096 4.589858 4.369140 1.346806 0.000000 3.644338 5.350163 4.883201 3.288128 6.075246 5.770203 0.000000 4.517677 5.984930 4.284570 3.405262 5.803968 5.839577 1.496451 0.000000 3.509315 4.830638 4.827065 2.835349 6.590189 6.144039 1.524128 2.630904 0.000000 4.562893 6.190582 5.966538 4.205422 7.523942 7.130667 1.509903 2.608147 1.509585 0.000000 5.335787 6.957071 5.135656 4.643735 5.901581 6.098752 2.599955 1.511352 4.005495 3.666897 0.000000 4.445173 5.768150 3.732115 3.450093 4.578045 4.845458 2.599090 1.509147 3.729392 3.983830 1.512391 0.000000 4.272504 4.983826 4.138992 2.425484 6.823883 6.540700 2.637832 3.084178 1.496524 2.624523 4.594693 4.089043 0.000000 4.087759 4.286303 2.881757 1.417378 5.952707 5.784789 3.358153 3.457914 2.522663 3.830954 4.893732 3.976549 1.410605 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0.3621599 0.1713338 0.1606862 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= 642 RedAO= T EigKep= 1.36D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.16D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84145609553 -1136.84145610 1 1.132202226561e+03 -6.931177382148e+03 2.524780279104e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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= 43. Will process 44 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13333 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= 800000000 NMat= 129 IRICut= 322 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 132 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 129 vectors produced by pass 0 Test12= 4.80D-14 1.00D-09 XBig12= 3.10D+02 8.58D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 4.80D-14 1.00D-09 XBig12= 4.67D+01 1.75D+00. 129 vectors produced by pass 2 Test12= 4.80D-14 1.00D-09 XBig12= 5.40D-01 1.03D-01. 129 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 2.19D-03 6.22D-03. 129 vectors produced by pass 4 Test12= 4.80D-14 1.00D-09 XBig12= 5.28D-06 1.42D-04. 121 vectors produced by pass 5 Test12= 4.80D-14 1.00D-09 XBig12= 1.00D-08 5.65D-06. 44 vectors produced by pass 6 Test12= 4.80D-14 1.00D-09 XBig12= 1.40D-11 2.42D-07. 3 vectors produced by pass 7 Test12= 4.80D-14 1.00D-09 XBig12= 1.78D-14 9.75D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 813 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 342.29 Bohr**3. 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2.23007 2.23242 2.23890 2.25399 2.27352 2.28964 2.30453 2.32480 2.34002 2.35015 2.37097 2.38355 2.39189 2.39674 2.40223 2.42553 2.42992 2.44750 2.45410 2.46807 2.47409 2.48287 2.48830 2.49742 2.50965 2.51605 2.53240 2.54225 2.58212 2.58648 2.59368 2.60791 2.61515 2.63919 2.64570 2.65099 2.66771 2.67576 2.68256 2.69276 2.70926 2.71767 2.72377 2.72968 2.73448 2.75251 2.75890 2.76115 2.77602 2.78477 2.79158 2.79548 2.80456 2.81411 2.82690 2.83296 2.84475 2.85289 2.86300 2.86850 2.87435 2.88466 2.89196 2.90694 2.91621 2.91862 2.92610 2.93999 2.94669 2.95419 2.96910 2.97169 2.98228 2.99050 2.99502 3.00850 3.03105 3.03824 3.04854 3.05317 3.06271 3.08644 3.11126 3.13593 3.15484 3.17561 3.19080 3.20478 3.22165 3.24856 3.27254 3.31179 3.32707 3.34991 3.37413 3.38642 3.39788 3.42994 3.43723 3.46839 3.50644 3.50837 3.54894 3.56411 3.57792 3.59299 3.61223 3.62863 3.63858 3.68178 3.69065 3.72576 3.73854 3.76065 3.77231 3.78361 3.79885 3.82632 3.83189 3.85186 3.86340 3.88891 3.89772 3.95182 3.95726 4.00856 4.01198 4.03305 4.06094 4.07390 4.08092 4.10315 4.13417 4.14772 4.19611 4.22586 4.29849 4.36361 4.38061 4.44327 4.53961 4.61190 4.65611 4.77399 4.85179 4.88710 4.90548 4.98891 5.11615 5.13716 5.28985 5.43773 5.81566 6.37605 6.39476 6.40811 6.48328 6.58377 6.68045 23.62373 23.67551 23.77863 23.87350 23.89205 23.89619 23.92085 23.93348 23.93826 23.95859 23.97101 23.97814 24.01021 24.01638 24.07299 24.10071 24.11630 24.19245 35.51171 35.57907 35.65754 50.04031 66.76984 66.83280 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.111369 -0.114627 -0.432182 0.095341 0.082325 -0.104237 0.249255 -0.192073 -0.896231 -0.667013 -0.459398 -0.382100 1.146020 0.164879 -0.373454 -0.118954 -0.512793 -0.260932 -0.371335 1.125848 -0.981437 -0.177272 -0.070279 -0.286263 0.170503 0.181227 0.218973 0.165471 0.171451 0.166430 0.165410 0.196344 0.186141 0.162144 0.167743 0.162205 0.327117 0.164653 0.193659 0.251683 0.204944 0.188324 0.203859 -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 F F O N N N C C C C C C C C C C C C C C C C C C -0.111369 -0.114627 -0.432182 0.422458 0.082325 -0.104237 0.419758 -0.010846 -0.677258 -0.330090 -0.127558 0.000385 1.146020 0.164879 -0.211310 0.048789 -0.350588 -0.096278 -0.371335 1.125848 -0.981437 0.016387 0.181404 0.310864 0.00000 -1.78216802e+00 1.60525951e+00 2.25055831e-01 4.18961294e+02 -2.86896414e+01 2.93367897e+02 1.39641353e+01 3.25449798e+01 3.14537056e+02 0.0005 0.0008 0.0009 2.7305 7.7384 8.6052 22.9431 26.6772 38.0928 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 22.4172 26.5662 37.9818 50.2803 59.9572 63.1732 67.4062 85.7851 93.9430 118.0583 129.0147 164.0748 174.1322 185.9451 202.6666 215.0895 246.4796 264.4406 277.0663 318.9190 329.5627 358.9557 403.0288 420.3782 440.7880 459.0289 476.3852 513.0416 533.2230 539.0626 571.2173 593.5904 608.2691 624.9744 631.2539 708.7244 720.7716 738.7500 745.9752 763.3188 769.9092 773.4439 797.6876 809.2579 819.4239 836.4101 858.2959 873.5467 879.7380 898.0170 900.3904 908.1059 942.4451 952.8592 969.0977 990.2631 1000.3847 1010.9908 1021.2100 1041.7307 1059.1604 1059.9150 1066.3773 1069.9580 1089.1279 1092.5246 1114.8016 1121.1427 1132.9736 1151.1650 1152.1204 1182.4326 1184.7397 1186.3772 1189.9084 1210.7290 1217.0198 1240.3077 1259.7596 1286.1576 1312.6949 1315.7684 1318.9242 1335.1376 1351.2751 1358.2410 1383.4963 1422.7527 1441.3941 1447.8180 1452.6934 1463.7413 1471.7261 1472.8053 1477.2685 1498.0759 1500.0458 1509.4123 1518.1375 1554.9998 1568.7465 1609.8596 1644.2109 1651.7820 3066.3919 3106.5057 3109.3532 3114.7887 3116.1002 3129.3376 3141.0583 3141.8166 3150.1649 3168.8115 3169.8205 3180.3315 3191.1353 3191.5211 3201.4533 3205.0700 3221.6597 3274.8900 3592.7696 5.8251 4.9231 4.2054 7.8033 4.0827 1.2241 6.4403 3.2157 3.8263 5.4312 4.9253 4.7428 4.7221 4.4558 5.8091 3.3354 4.2198 4.3428 3.1302 4.5014 4.0186 8.0622 4.4317 5.0754 5.9446 3.1953 4.3189 3.6635 4.3154 3.8185 6.8846 1.9793 2.4443 3.7453 4.2471 4.7088 9.4499 2.6291 1.8061 2.7045 2.1471 2.5637 4.6994 1.1965 1.4866 1.5871 2.8391 1.6748 1.6378 3.9572 3.3330 3.5425 8.8504 2.6742 1.3904 1.9319 1.3012 1.6709 6.8014 1.3886 6.7180 1.8258 1.3217 1.5239 1.6051 1.5236 2.0959 1.2316 1.1370 1.3244 2.1676 1.1678 1.4666 1.6368 2.3353 1.8750 2.0053 1.9364 2.3690 2.5734 1.8905 2.8243 1.4393 3.8786 1.1790 1.8377 1.8884 3.5342 1.3628 1.6422 1.0884 1.0379 1.7237 1.6838 1.4271 1.7940 2.3237 4.6711 2.1485 2.7717 4.7613 6.6998 5.5902 2.8363 1.0324 1.0861 1.0515 1.0554 1.0576 1.0889 1.0894 1.1071 1.0906 1.1058 1.0868 1.0910 1.1198 1.0967 1.1176 1.1164 1.0933 1.1006 1.0772 0.0017 0.0020 0.0036 0.0116 0.0086 0.0029 0.0172 0.0139 0.0199 0.0446 0.0483 0.0752 0.0844 0.0908 0.1406 0.0909 0.1510 0.1789 0.1416 0.2697 0.2572 0.6121 0.4241 0.5284 0.6805 0.3967 0.5775 0.5681 0.7229 0.6538 1.3235 0.4109 0.5328 0.8619 0.9971 1.3935 2.8925 0.8454 0.5922 0.9284 0.7499 0.9036 1.7618 0.4617 0.5881 0.6542 1.2322 0.7530 0.7468 1.8802 1.5920 1.7212 4.6315 1.4305 0.7693 1.1162 0.7672 1.0062 4.1790 0.8878 4.4403 1.2085 0.8855 1.0278 1.1218 1.0715 1.5347 0.9121 0.8599 1.0341 1.6952 0.9620 1.2129 1.3574 1.9481 1.6193 1.7499 1.7551 2.2151 2.5081 1.9193 2.8808 1.4752 4.0736 1.2684 1.9974 2.1296 4.2150 1.6682 2.0281 1.3533 1.3102 2.1997 2.1519 1.8349 2.3721 3.0806 6.2703 2.9175 3.9487 6.9036 10.2303 8.9041 4.5594 5.7194 6.1752 5.9895 6.0331 6.0503 6.2826 6.3328 6.4386 6.3768 6.5420 6.4335 6.5018 6.7185 6.5816 6.7486 6.7569 6.6858 6.9543 8.1924 0.5543 4.0843 3.3355 0.6918 6.6265 1.0657 1.1866 2.9024 0.0398 1.8851 3.3159 9.7542 1.1164 2.3272 12.6122 7.3628 16.3746 11.1677 1.3701 3.1403 1.2323 34.3856 0.9200 3.4915 7.1915 7.4811 4.4052 37.6929 12.6931 4.3863 1.2999 97.4952 74.8591 11.6745 5.9782 0.7796 6.0019 27.0672 8.4954 40.8649 121.7969 7.9157 136.3438 0.8715 16.9827 51.4174 10.6018 8.5260 3.6402 20.8035 61.4390 25.1482 358.8816 0.5980 7.5033 2.2408 0.0694 2.2676 152.8366 14.3883 73.5437 25.6115 3.5239 6.6025 4.9346 59.5743 42.8105 4.9816 2.7401 0.2765 74.3993 0.8454 0.5537 2.0416 179.0193 2.4083 2.4496 8.7891 3.9846 227.9994 38.5083 13.0663 5.3393 340.6827 6.3839 13.9177 13.9978 24.5634 1.3085 22.7732 3.8987 23.0041 120.6943 153.5467 11.7282 12.7298 28.0382 209.8299 34.0774 423.9190 444.5698 168.0979 291.6833 166.8244 34.0262 10.7489 40.3411 25.4246 14.8120 12.4355 27.4518 10.2940 12.8074 4.1751 0.2835 19.3264 2.2358 25.5797 19.0508 37.7356 2.9748 10.2137 199.9717 0.04 0.20 -0.09 0.01 0.18 0.10 -0.00 -0.08 -0.01 0.02 -0.03 -0.03 0.00 -0.06 -0.06 0.02 0.05 -0.05 -0.00 -0.07 0.10 -0.09 -0.02 0.12 0.04 -0.08 0.02 0.03 -0.07 0.03 -0.11 0.00 0.20 -0.12 0.01 0.20 0.02 -0.04 -0.03 0.02 -0.03 -0.04 0.02 -0.04 -0.04 0.01 -0.01 -0.07 0.02 -0.01 -0.07 0.01 -0.00 -0.08 0.01 -0.05 -0.02 0.01 -0.03 -0.03 0.02 0.07 -0.03 0.00 -0.11 -0.05 0.03 0.18 -0.01 -0.00 -0.10 -0.09 0.03 -0.10 0.16 -0.12 0.00 0.06 0.09 -0.11 0.03 -0.01 -0.04 -0.00 0.07 -0.10 0.04 -0.17 0.03 0.20 -0.07 -0.03 0.25 -0.08 -0.02 0.24 -0.18 0.04 0.19 0.02 -0.05 -0.03 0.01 -0.00 -0.08 0.02 -0.01 -0.08 0.03 -0.01 -0.04 0.01 0.01 -0.10 -0.01 -0.19 -0.06 0.03 0.25 -0.01 0.02 -0.04 -0.21 -0.03 -0.24 -0.11 -0.01 -0.06 0.02 0.04 -0.10 0.03 -0.08 -0.06 -0.02 0.03 -0.12 0.04 0.03 -0.05 0.02 0.09 0.13 -0.02 0.06 0.11 -0.01 -0.07 -0.02 -0.02 -0.17 -0.05 -0.01 0.01 0.02 -0.03 -0.04 0.05 -0.10 -0.17 -0.04 0.00 -0.21 -0.02 0.09 0.02 0.02 -0.02 0.03 -0.03 0.02 0.02 0.05 -0.03 0.05 -0.04 0.04 0.03 0.03 -0.01 0.05 -0.01 0.03 0.03 -0.07 0.02 0.04 -0.02 0.01 0.03 0.02 -0.00 0.08 0.05 -0.00 -0.00 -0.03 -0.00 0.13 0.24 -0.03 -0.05 -0.04 0.02 -0.22 -0.09 -0.06 0.07 0.03 0.00 -0.08 0.06 -0.15 -0.00 0.08 -0.12 -0.22 -0.08 -0.04 -0.09 -0.02 0.01 -0.17 0.02 0.15 -0.30 -0.04 0.10 0.01 0.08 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9656,.9969,-2.281;1.4678,-1.0572,-2.8977;.3521,-2.0775,1.4123;-.4582,-.8498,-.3439;4.0016,-.2594,.5747;3.7895,.1075,-.7036;-1.5166,2.2339,.0833;-1.3149,1.868,1.5203;-2.2365,1.2935,-.876;-2.8943,2.5771,-.4305;-.6481,2.8508,2.455;.0772,1.5923,2.0336;-2.7439,-.0431,-.4337;-1.8436,-1.0982,-.1765;-4.1107,-.2919,-.2859;-2.3156,-2.36,.1979;-4.5861,-1.5424,.1062;-3.6834,-2.5773,.3446;.5413,-1.3025,.4655;1.9007,-.7993,.1781;2.5193,-.2064,-.9557;2.9082,-.8101,1.1334;2.0107,.0756,-2.3227;5.3067,-.0501,1.1926;-.6872,2.7838,-.3523;-2.1093,1.267,1.9511;-1.8398,1.2988,-1.8888;-3.7126,2.4939,.2766;-3.0007,3.3752,-1.1557;-1.0131,2.9172,3.4737;-.309,3.7906,2.0322;.8941,1.6948,1.3282;.2095,.8003,2.7616;-4.8097,.5141,-.4776;-1.6155,-3.1653,.368;-5.6516,-1.7074,.2183;-.2368,-.0433,-.9117;-4.0388,-3.5584,.6385;2.9002,-1.1539,2.1546;2.7774,.4704,-2.9864;5.5618,1.0088,1.1545;5.251,-.3774,2.2286;6.0615,-.6309,.6624; Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9656,.9969,-2.281;1.4678,-1.0572,-2.8977;.3521,-2.0775,1.4123;-.4582,-.8498,-.3439;4.0016,-.2594,.5747;3.7895,.1075,-.7036;-1.5166,2.2339,.0833;-1.3149,1.868,1.5203;-2.2365,1.2935,-.876;-2.8943,2.5771,-.4305;-.6481,2.8508,2.455;.0772,1.5923,2.0336;-2.7439,-.0431,-.4337;-1.8436,-1.0982,-.1765;-4.1107,-.2919,-.2859;-2.3156,-2.36,.1979;-4.5861,-1.5424,.1062;-3.6834,-2.5773,.3446;.5413,-1.3025,.4655;1.9007,-.7993,.1781;2.5193,-.2064,-.9557;2.9082,-.8101,1.1334;2.0107,.0756,-2.3227;5.3067,-.0501,1.1926;-.6872,2.7838,-.3523;-2.1094,1.267,1.9511;-1.8398,1.2988,-1.8888;-3.7126,2.4939,.2766;-3.0007,3.3752,-1.1557;-1.0131,2.9172,3.4737;-.309,3.7906,2.0322;.8941,1.6948,1.3282;.2095,.8003,2.7616;-4.8097,.5141,-.4776;-1.6155,-3.1653,.368;-5.6516,-1.7074,.2183;-.2368,-.0433,-.9117;-4.0388,-3.5584,.6385;2.9002,-1.1539,2.1546;2.7774,.4704,-2.9864;5.5618,1.0088,1.1545;5.251,-.3774,2.2286;6.0615,-.6309,.6624; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction sedaxane_cis/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 666 A 642 A 642 1016 666 87 87 2137.3901538559 43 43 43 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 -0.0480163535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.202662 0.000000 4.844396 4.567490 0.000000 3.031506 3.205446 2.290823 0.000000 4.353297 4.371997 4.162379 4.591603 0.000000 3.354653 3.400096 4.589858 4.369140 1.346806 0.000000 3.644338 5.350163 4.883201 3.288128 6.075246 5.770203 0.000000 4.517677 5.984930 4.284570 3.405262 5.803968 5.839577 1.496451 0.000000 3.509315 4.830638 4.827065 2.835349 6.590189 6.144039 1.524128 2.630904 0.000000 4.562893 6.190582 5.966538 4.205422 7.523942 7.130667 1.509903 2.608147 1.509585 0.000000 5.335787 6.957071 5.135656 4.643735 5.901581 6.098752 2.599955 1.511352 4.005495 3.666897 0.000000 4.445173 5.768150 3.732115 3.450093 4.578045 4.845458 2.599090 1.509147 3.729392 3.983830 1.512391 0.000000 4.272504 4.983826 4.138992 2.425484 6.823883 6.540700 2.637832 3.084178 1.496524 2.624523 4.594693 4.089043 0.000000 4.087759 4.286303 2.881757 1.417378 5.952707 5.784789 3.358153 3.457914 2.522663 3.830954 4.893732 3.976549 1.410605 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6.458231 4.187393 3.531832 6.447343 6.571790 2.185135 1.085332 2.830080 2.829176 2.213065 2.212144 2.793895 3.192384 3.382265 4.033722 4.174972 4.453848 3.979294 4.846969 5.660732 5.491672 6.054691 7.570205 3.103047 0.000000 2.848710 4.184374 5.205815 2.985289 6.528346 5.874772 2.206365 3.495889 1.087697 2.207421 4.764179 4.375624 2.176096 2.945737 3.202564 4.238734 4.426590 4.838457 4.240131 4.760789 4.705074 6.010346 4.063386 7.898566 2.427863 3.849438 0.000000 5.537828 7.037280 6.221633 4.707045 8.196241 7.933275 2.219756 2.772527 2.224497 1.084662 3.776711 4.273392 2.807025 4.074513 2.869807 5.051517 4.133302 5.071749 5.704679 6.508705 6.902588 7.448803 6.735030 9.415848 3.103589 2.622860 3.102354 0.000000 4.759609 6.530572 6.896939 4.997429 8.076970 7.549098 2.245101 3.503480 2.235156 1.083691 4.341322 4.777424 3.503217 4.723283 3.928963 5.932468 5.318808 6.176554 6.087260 6.574879 6.583140 7.594179 6.112560 9.287629 2.519378 3.858953 2.489316 1.826258 0.000000 6.381170 7.908577 5.573118 5.391867 6.606252 6.957700 3.495006 2.237780 4.801369 4.347043 1.084146 2.240075 5.198678 5.489734 5.833362 6.346329 6.632805 6.863749 5.410245 5.758767 6.469438 5.894597 7.128528 7.344946 3.842182 2.498665 5.662051 4.205619 5.058821 0.000000 5.294678 7.138815 5.937618 5.215532 6.091714 6.152095 2.771253 2.229389 4.290537 3.771055 1.084869 2.231954 5.167814 5.579773 6.040971 6.724625 7.102375 7.401647 5.395998 5.421060 5.736101 5.685490 6.176374 6.855101 2.615870 3.101024 4.891509 4.043184 4.192906 1.826554 0.000000 3.676770 5.075516 3.811881 3.331646 3.747418 3.876983 2.766217 2.224172 3.849764 4.268897 2.232589 1.084195 4.399950 4.190496 5.621471 5.293497 6.481186 6.338137 3.138801 2.925119 3.386970 3.220043 4.146968 4.746969 2.551648 3.097082 4.240328 4.792291 4.915632 3.120095 2.517096 0.000000 5.102756 6.087813 3.181557 3.579490 4.503965 5.030345 3.493941 2.237143 4.411167 4.793698 2.243634 1.083872 4.432071 4.056108 5.398558 4.789158 5.961283 5.692501 3.131075 3.477530 4.490704 3.539404 5.442363 5.400616 3.799329 2.500345 5.106281 4.942241 5.681625 2.546195 3.121334 1.823025 0.000000 6.069508 6.908918 6.077188 4.562156 8.907585 8.611778 3.757250 4.247126 2.717982 2.815508 5.601729 5.599138 2.140094 3.389358 1.083932 3.864821 2.149442 3.391332 5.729087 6.869045 7.379772 7.994651 7.079176 10.268880 4.707668 3.709080 3.380428 2.385874 3.452346 5.983463 6.106615 6.098261 5.980518 0.000000 5.568045 4.961518 2.479012 2.684665 6.327640 6.408920 5.407544 5.172235 4.670520 5.936961 6.440804 5.317313 3.415220 2.149726 3.861334 1.080550 3.395069 2.149968 2.851591 4.242335 5.253907 5.157196 5.558174 7.635591 6.064011 4.732280 5.007123 6.035910 6.857028 6.855956 7.270513 5.553408 4.978487 4.945242 0.000000 7.572801 7.798685 6.132518 5.293666 9.767763 9.658126 5.714092 5.769404 4.676122 5.136261 7.128504 6.855872 3.413225 3.876607 2.152306 3.399299 1.084034 2.155578 6.211093 7.606802 8.390155 8.655242 8.267280 11.125736 6.718806 4.939370 5.292176 4.627619 5.894857 7.314411 7.877941 7.460169 6.863656 2.475548 4.293926 0.000000 2.098237 2.806792 3.144150 1.010942 4.496728 4.034516 2.795214 3.275666 2.405614 3.762979 4.458629 3.383567 2.552237 2.057965 3.931999 3.304495 4.711701 4.458542 2.021807 2.515566 2.761236 3.829024 2.656392 5.929506 2.916875 3.663149 2.307674 4.464335 4.402803 5.347776 4.834311 3.052392 3.795250 4.627128 3.644937 5.776395 0.000000 7.370031 7.005992 4.698052 4.595802 8.691067 8.747686 6.341891 6.135329 5.392807 6.332174 7.474823 6.739171 3.896577 3.396373 3.395530 2.144660 2.155680 1.084060 5.108432 6.565132 7.535554 7.487182 7.653180 9.997666 7.241391 5.359949 5.900385 6.071858 7.236851 7.689290 8.358236 7.239092 6.446132 4.292433 2.469755 2.490764 5.404997 0.000000 5.295611 5.252369 2.810089 4.196915 2.123518 3.248361 5.939278 5.225095 6.446716 7.360613 5.358886 3.940246 6.307809 5.285928 7.473431 5.699839 7.771195 6.974672 2.905093 2.243096 3.273653 1.077609 4.727482 2.816991 5.887254 5.567526 6.695697 7.782133 8.141961 5.798914 5.895926 3.580785 3.380386 8.315834 5.256354 8.785752 4.525120 7.498591 0.000000 2.014324 2.014054 5.632274 4.381284 3.835811 2.523349 5.565186 6.245883 5.501872 6.568020 6.856333 5.809523 6.104504 5.631176 7.437755 6.640025 8.236365 7.882040 4.478751 3.520705 2.156125 4.316231 1.088234 4.912530 4.928880 6.992416 4.817637 7.540667 6.721262 7.879589 6.762896 4.864354 6.304199 7.991248 6.615816 9.276975 3.695118 8.708155 5.392990 0.000000 5.738371 6.119645 6.060743 6.476217 2.092602 2.721463 7.263081 6.939900 8.063414 8.745149 6.606608 5.585225 8.521383 7.813591 9.865366 8.620815 10.516125 9.949424 5.569793 4.198469 3.897068 3.217267 5.056892 1.089838 6.668737 7.716759 8.008149 9.433488 9.178989 7.228447 6.555607 4.721037 5.592306 10.510832 8.340052 11.575703 6.245057 10.644108 3.572393 5.019042 0.000000 6.370999 6.407283 5.249302 6.279802 2.076059 3.311940 7.564413 6.975284 8.276029 9.063344 6.728364 5.539461 8.433073 7.525773 9.693878 8.081320 10.130636 9.392135 5.113234 3.950585 4.198922 2.622088 5.605192 1.087889 7.205286 7.546856 8.369069 9.612439 9.676001 7.186307 6.951552 4.907782 5.204560 10.456342 7.640867 11.165890 6.331571 9.947154 2.476820 5.833862 1.780941 0.000000 6.105917 5.827371 5.937319 6.600594 2.094956 2.751990 8.122182 7.835351 8.656063 9.575587 7.768798 6.529552 8.892796 7.963247 10.221974 8.566318 10.701036 9.942483 5.564391 4.192337 3.917406 3.193332 5.081218 1.090047 7.631221 8.486789 8.524282 10.268682 10.073634 8.398965 7.874654 5.705599 6.379738 10.990629 8.089915 11.770901 6.518602 10.515988 3.534717 5.031179 1.783422 1.781611 0.000000 C18H19F2N3O 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 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0336,.0559,2.4727;-1.5592,-2.0684,2.2227;-.3647,-1.3239,-2.1226;.4178,-.8972,-.0122;-4.0199,.0641,-.6948;-3.8309,-.1046,.628;1.5012,2.0919,.8263;1.3258,2.3238,-.6416;2.197,.8407,1.3491;2.8704,2.1875,1.4555;.6828,3.6036,-1.1242;-.0575,2.2903,-1.244;2.7056,-.2202,.4242;1.8048,-1.0773,-.2419;4.0737,-.4082,.2122;2.2771,-2.0958,-1.0753;4.5498,-1.4094,-.6331;3.6463,-2.2553,-1.2741;-.5682,-.9819,-.9502;-1.9301,-.6152,-.5095;-2.5676,-.5086,.7561;-2.9188,-.2361,-1.4077;-2.0845,-.7939,2.1316;-5.3115,.5164,-1.2009;.6665,2.4365,1.4301;2.1252,1.9308,-1.2616;1.7805,.452,2.2757;3.7019,2.379,.7859;2.9669,2.6343,2.4381;1.0681,4.061,-2.0285;.3407,4.3054,-.371;-.8875,2.1172,-.5684;-.1798,1.8505,-2.2271;4.7732,.2482,.7169;1.5761,-2.76,-1.56;5.6164,-1.5306,-.7842;.1897,-.3765,.8237;4.0019,-3.0459,-1.9249;-2.8926,-.1503,-2.4816;-2.8618,-.6825,2.885;-5.5615,1.478,-.753;-5.2372,.6227,-2.2811;-6.0797,-.2165,-.9544; 0.3621599 0.1713338 0.1606862 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= 642 RedAO= T EigKep= 1.36D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.16D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84145609561 -1136.84145610 1 1.132202226199e+03 -6.931177382286e+03 2.524780279604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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. PT1215.300S 2021-12-24T17:12:15.000 -24.70291 -24.70108 -19.10753 -14.41524 -14.35752 -14.35643 -10.35045 -10.29968 -10.22764 -10.22582 -10.22309 -10.20856 -10.19834 -10.18855 -10.17983 -10.17761 -10.17593 -10.17504 -10.17413 -10.17315 -10.17266 -10.16601 -10.16300 -10.16170 -1.26617 -1.20934 -1.08007 -1.05655 -0.95247 -0.87850 -0.87351 -0.85565 -0.83540 -0.81743 -0.76067 -0.75578 -0.75224 -0.70290 -0.65940 -0.64449 -0.63440 -0.62062 -0.60333 -0.59494 -0.58235 -0.57999 -0.57179 -0.56100 -0.55699 -0.54875 -0.53071 -0.50927 -0.49950 -0.49431 -0.49054 -0.48673 -0.46888 -0.46390 -0.45381 -0.44935 -0.44213 -0.43882 -0.43506 -0.42930 -0.42363 -0.42157 -0.41743 -0.40839 -0.40268 -0.38688 -0.38183 -0.36776 -0.36239 -0.36105 -0.35354 -0.34102 -0.33668 -0.33321 -0.31241 -0.30894 -0.28707 -0.28334 -0.28049 -0.27248 -0.26667 -0.24673 -0.23141 -0.04939 -0.02089 -0.01773 -0.00483 0.00631 0.01266 0.01522 0.01917 0.02711 0.03184 0.03272 0.03656 0.04242 0.04413 0.04920 0.05070 0.05520 0.06092 0.06176 0.06501 0.07150 0.07357 0.07652 0.08000 0.08086 0.08472 0.08811 0.09232 0.09701 0.09943 0.10828 0.11119 0.11275 0.11529 0.11750 0.11943 0.12498 0.12603 0.13105 0.13378 0.13668 0.14294 0.14422 0.14526 0.14939 0.15237 0.15633 0.15781 0.16061 0.16378 0.16524 0.16882 0.17068 0.17307 0.17489 0.17996 0.18237 0.18671 0.18811 0.19037 0.19349 0.19616 0.20024 0.20073 0.20179 0.20349 0.20488 0.20732 0.20927 0.21117 0.21480 0.21785 0.21990 0.22252 0.22651 0.22836 0.23006 0.23475 0.23590 0.23801 0.24038 0.24191 0.24789 0.24914 0.25334 0.25452 0.25830 0.26195 0.26457 0.26671 0.26875 0.27322 0.27856 0.27982 0.28247 0.28514 0.28875 0.29217 0.29430 0.29616 0.30009 0.30357 0.30721 0.31268 0.31350 0.31980 0.32090 0.32680 0.32869 0.33454 0.33579 0.33970 0.34623 0.34945 0.35353 0.36003 0.36190 0.36632 0.36902 0.36988 0.37289 0.37804 0.37973 0.38616 0.38771 0.39047 0.40180 0.40309 0.40710 0.41053 0.42059 0.42599 0.42901 0.43853 0.44109 0.44894 0.45688 0.46759 0.47283 0.47947 0.48276 0.48796 0.48973 0.50153 0.50399 0.51356 0.52463 0.52791 0.53612 0.54498 0.55147 0.55310 0.55826 0.56203 0.56410 0.56942 0.57818 0.58781 0.59651 0.60222 0.60394 0.60974 0.61721 0.62405 0.62748 0.62894 0.63846 0.64342 0.65008 0.65434 0.65730 0.66003 0.66859 0.67723 0.68062 0.68263 0.68471 0.69157 0.69583 0.70094 0.70489 0.70844 0.70971 0.71049 0.71381 0.71938 0.72520 0.73241 0.73443 0.74396 0.74845 0.75008 0.75462 0.76087 0.76230 0.76908 0.77440 0.78262 0.78814 0.79207 0.79802 0.80779 0.81179 0.81941 0.82582 0.83019 0.83705 0.84374 0.84430 0.85798 0.86687 0.87612 0.87984 0.88163 0.88781 0.90011 0.90397 0.90753 0.92590 0.93331 0.93640 0.94667 0.95110 0.95626 0.97071 0.97322 0.98234 0.99606 1.00244 1.01111 1.01762 1.02515 1.03815 1.04352 1.05166 1.05292 1.06599 1.07873 1.08249 1.09053 1.10721 1.11559 1.12246 1.13091 1.13328 1.14722 1.15803 1.16631 1.18611 1.19794 1.21034 1.21309 1.24171 1.24881 1.25909 1.27668 1.28480 1.29659 1.30006 1.31490 1.31909 1.32246 1.34116 1.34710 1.36685 1.37348 1.38187 1.39580 1.40587 1.41666 1.43125 1.43729 1.44511 1.44926 1.45502 1.46527 1.47846 1.49524 1.50375 1.50857 1.51552 1.51930 1.52260 1.52859 1.54422 1.54735 1.55083 1.55622 1.56113 1.56796 1.56944 1.57693 1.58263 1.58335 1.59403 1.59481 1.60895 1.61408 1.62244 1.62739 1.63793 1.64275 1.64926 1.65659 1.66656 1.67178 1.67600 1.68018 1.69308 1.71009 1.72092 1.72720 1.73762 1.73951 1.74640 1.76055 1.76312 1.76721 1.77589 1.78888 1.79034 1.79811 1.80867 1.81864 1.82966 1.83014 1.84359 1.85001 1.86208 1.86562 1.87187 1.88325 1.89035 1.90232 1.90582 1.91993 1.92400 1.93076 1.93793 1.94153 1.94970 1.95410 1.96472 1.97114 1.97237 1.99150 1.99563 2.01511 2.01645 2.04089 2.04367 2.04731 2.05552 2.06901 2.07370 2.08158 2.08427 2.08748 2.09306 2.10393 2.12697 2.13866 2.14860 2.16344 2.17781 2.18010 2.19245 2.20989 2.22208 2.23007 2.23242 2.23890 2.25399 2.27352 2.28964 2.30453 2.32480 2.34002 2.35015 2.37097 2.38355 2.39189 2.39674 2.40223 2.42553 2.42992 2.44750 2.45410 2.46807 2.47409 2.48287 2.48830 2.49742 2.50965 2.51605 2.53240 2.54225 2.58212 2.58648 2.59368 2.60791 2.61515 2.63919 2.64570 2.65099 2.66771 2.67576 2.68256 2.69276 2.70926 2.71767 2.72377 2.72968 2.73448 2.75251 2.75890 2.76115 2.77602 2.78477 2.79158 2.79548 2.80456 2.81411 2.82690 2.83296 2.84475 2.85289 2.86300 2.86850 2.87435 2.88466 2.89196 2.90694 2.91621 2.91862 2.92610 2.93999 2.94669 2.95419 2.96910 2.97169 2.98228 2.99050 2.99502 3.00850 3.03105 3.03824 3.04854 3.05317 3.06271 3.08644 3.11126 3.13593 3.15484 3.17561 3.19080 3.20478 3.22165 3.24856 3.27254 3.31179 3.32707 3.34991 3.37413 3.38642 3.39788 3.42994 3.43723 3.46839 3.50644 3.50837 3.54894 3.56411 3.57792 3.59299 3.61223 3.62863 3.63858 3.68178 3.69065 3.72576 3.73854 3.76065 3.77231 3.78361 3.79885 3.82632 3.83189 3.85186 3.86340 3.88891 3.89772 3.95182 3.95726 4.00856 4.01198 4.03305 4.06094 4.07390 4.08092 4.10315 4.13417 4.14772 4.19611 4.22586 4.29849 4.36361 4.38061 4.44327 4.53961 4.61190 4.65611 4.77399 4.85179 4.88710 4.90548 4.98891 5.11615 5.13716 5.28985 5.43773 5.81566 6.37605 6.39476 6.40811 6.48328 6.58377 6.68045 23.62373 23.67551 23.77863 23.87350 23.89205 23.89619 23.92085 23.93348 23.93826 23.95859 23.97101 23.97814 24.01021 24.01638 24.07299 24.10071 24.11630 24.19245 35.51171 35.57907 35.65754 50.04031 66.76984 66.83280 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.111369 -0.114627 -0.432181 0.095341 0.082325 -0.104237 0.249255 -0.192073 -0.896231 -0.667013 -0.459398 -0.382100 1.146020 0.164879 -0.373454 -0.118954 -0.512793 -0.260932 -0.371335 1.125848 -0.981437 -0.177272 -0.070279 -0.286263 0.170503 0.181227 0.218973 0.165471 0.171451 0.166430 0.165410 0.196344 0.186141 0.162144 0.167743 0.162205 0.327117 0.164653 0.193659 0.251683 0.204944 0.188324 0.203859 -0.00000 -4.5298 4.0802 0.5720 6.1233 -103.9790 -146.3577 -142.2278 -4.0733 11.5453 -0.8581 26.8758 -15.5028 -11.3730 -4.0733 11.5453 -0.8581 -146.8181 -9.3876 46.0722 -4.6013 10.3984 -63.8102 -42.8120 17.0029 2.2096 20.2470 -5237.7386 -2332.5278 -1540.1306 -102.5479 282.5164 -23.5218 36.6177 -4.0180 -60.5252 -1423.8354 -1193.2799 -650.3740 14.5868 -47.7047 4.2484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-308 APULGAR 2021-12-24T00:00:00.000 0 Wavefunction sedaxane_cis/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8414561 RMSD=2.999e-09 Dipole=1.798738,1.5543517,0.3900796 Quadrupole=20.3193051,-11.5041731,-8.815132,-0.7837068,8.5137585,-0.706017 PG=C01 [X(C18H19F2N3O1)] 0 0.9655755064 0.9968786638 -2.2810102847 0 1.46784918 -1.0571650312 -2.8977314987 0 0.3521354062 -2.0774512299 1.4122755465 0 -0.4582389049 -0.8498384179 -0.3438939482 0 4.0016255111 -0.2594473138 0.5747285217 0 3.7895171616 0.1075178244 -0.7036432267 0 -1.5165740861 2.2338621045 0.0833089899 0 -1.3149408826 1.8680185956 1.5202740266 0 -2.2365099418 1.2934742186 -0.8760287385 0 -2.8942688449 2.5770897725 -0.4304618705 0 -0.6480902514 2.8507557851 2.4550053924 0 0.0771822164 1.5922969728 2.0335923564 0 -2.7438716749 -0.0431183574 -0.4336622104 0 -1.84361245 -1.0982124545 -0.1765318265 0 -4.1107192605 -0.2919024133 -0.2859375973 0 -2.3156152135 -2.359971709 0.19785348 0 -4.5861097869 -1.5424274615 0.1062332624 0 -3.6834063637 -2.5772975582 0.344572234 0 0.5413083584 -1.3024518981 0.4654920468 0 1.9006590116 -0.7993247519 0.1780977022 0 2.5192551304 -0.2064128849 -0.9556635592 0 2.9081896307 -0.8100956617 1.1333748189 0 2.010748337 0.0756286408 -2.3226673489 0 5.3067295955 -0.0500528478 1.192611605 0 -0.6872181173 2.7838053713 -0.35232259 0 -2.1093496663 1.2669555534 1.9510684022 0 -1.8398071706 1.298770229 -1.8887890165 0 -3.7125505805 2.4939125544 0.2766370359 0 -3.0006568973 3.3752448112 -1.1557312496 0 -1.013117681 2.917176236 3.4736891201 0 -0.3090487579 3.7905787946 2.0322471033 0 0.894139803 1.6947628162 1.3282134203 0 0.2094847667 0.8002760064 2.7615880239 0 -4.8096891162 0.5140763817 -0.4776374984 0 -1.6155342926 -3.165273134 0.368043917 0 -5.6516349078 -1.7074449945 0.2182858925 0 -0.2368067764 -0.0432724603 -0.9117174642 0 -4.0387550086 -3.558365641 0.638542308 0 2.9001810371 -1.1538931933 2.1546387149 0 2.7774055948 0.4704496045 -2.9864487981 0 5.5618488513 1.0088198884 1.1545432243 0 5.2509638377 -0.3773685092 2.2285928586 0 6.0615176976 -0.6309216411 0.6624344122 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9656,.9969,-2.281;1.4678,-1.0572,-2.8977;.3521,-2.0775,1.4123;-.4582,-.8498,-.3439;4.0016,-.2594,.5747;3.7895,.1075,-.7036;-1.5166,2.2339,.0833;-1.3149,1.868,1.5203;-2.2365,1.2935,-.876;-2.8943,2.5771,-.4305;-.6481,2.8508,2.455;.0772,1.5923,2.0336;-2.7439,-.0431,-.4337;-1.8436,-1.0982,-.1765;-4.1107,-.2919,-.2859;-2.3156,-2.36,.1979;-4.5861,-1.5424,.1062;-3.6834,-2.5773,.3446;.5413,-1.3025,.4655;1.9007,-.7993,.1781;2.5193,-.2064,-.9557;2.9082,-.8101,1.1334;2.0107,.0756,-2.3227;5.3067,-.0501,1.1926;-.6872,2.7838,-.3523;-2.1094,1.267,1.9511;-1.8398,1.2988,-1.8888;-3.7126,2.4939,.2766;-3.0007,3.3752,-1.1557;-1.0131,2.9172,3.4737;-.309,3.7906,2.0322;.8941,1.6948,1.3282;.2095,.8003,2.7616;-4.8097,.5141,-.4776;-1.6155,-3.1653,.368;-5.6516,-1.7074,.2183;-.2368,-.0433,-.9117;-4.0388,-3.5584,.6385;2.9002,-1.1539,2.1546;2.7774,.4704,-2.9864;5.5618,1.0088,1.1545;5.251,-.3774,2.2286;6.0615,-.6309,.6624; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/water/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum sedaxane_cis/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 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 666 A 642 A 642 1016 666 87 87 2137.3901538559 43 43 43 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 -0.0480163535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.202662 0.000000 4.844396 4.567490 0.000000 3.031506 3.205446 2.290823 0.000000 4.353297 4.371997 4.162379 4.591603 0.000000 3.354653 3.400096 4.589858 4.369140 1.346806 0.000000 3.644338 5.350163 4.883201 3.288128 6.075246 5.770203 0.000000 4.517677 5.984930 4.284570 3.405262 5.803968 5.839577 1.496451 0.000000 3.509315 4.830638 4.827065 2.835349 6.590189 6.144039 1.524128 2.630904 0.000000 4.562893 6.190582 5.966538 4.205422 7.523942 7.130667 1.509903 2.608147 1.509585 0.000000 5.335787 6.957071 5.135656 4.643735 5.901581 6.098752 2.599955 1.511352 4.005495 3.666897 0.000000 4.445173 5.768150 3.732115 3.450093 4.578045 4.845458 2.599090 1.509147 3.729392 3.983830 1.512391 0.000000 4.272504 4.983826 4.138992 2.425484 6.823883 6.540700 2.637832 3.084178 1.496524 2.624523 4.594693 4.089043 0.000000 4.087759 4.286303 2.881757 1.417378 5.952707 5.784789 3.358153 3.457914 2.522663 3.830954 4.893732 3.976549 1.410605 0.000000 5.604466 6.207054 5.097959 3.695303 8.157937 7.921348 3.639426 3.967875 2.524735 3.119576 5.420228 5.144798 1.397136 2.408709 0.000000 5.308429 5.059106 2.944747 2.454351 6.667966 6.646341 4.664214 4.541591 3.808825 5.010409 5.918366 4.971503 2.439267 1.398209 2.780892 0.000000 6.555015 6.775670 5.135977 4.209705 8.695673 8.574925 4.866512 4.932667 3.811535 4.485620 6.350180 5.940328 2.435828 2.792593 1.394133 2.414937 0.000000 6.425064 6.273657 4.204216 3.722876 8.030263 8.009468 5.283056 5.172305 4.308857 5.271729 6.567407 5.863475 2.812550 2.417454 2.408977 1.392699 1.393784 0.000000 3.606965 3.497130 1.238067 1.363473 3.615741 3.729042 4.109314 3.822317 4.031722 5.258970 4.756256 3.324744 3.631364 2.478257 4.819462 3.058102 5.145588 4.414529 0.000000 3.185583 3.116814 2.356847 2.416490 2.205186 2.273239 4.570196 4.388193 4.754698 5.895918 5.000352 3.533806 4.745289 3.772885 6.050576 4.495885 6.529589 5.862652 1.477690 0.000000 2.370311 2.366614 3.715418 3.107045 2.131275 1.332529 4.829319 5.013441 4.987314 6.109825 5.568754 4.258489 5.291470 4.520726 6.664263 5.417046 7.307446 6.766440 2.670816 1.421133 0.000000 4.323995 4.287825 2.866599 3.676512 1.345697 2.234589 5.472372 5.015657 5.910215 6.898343 5.272160 3.820535 5.915206 4.937458 7.179697 5.528603 7.599727 6.869814 2.508109 1.388448 2.209023 0.000000 1.393852 1.381543 4.619150 3.296655 3.531398 2.405468 4.784213 5.388977 4.649206 5.822108 6.131632 5.001596 5.117505 4.565074 6.461866 5.567997 7.213612 6.824631 3.439795 2.651695 1.485539 3.678877 0.000000 5.657538 5.699314 5.357854 6.019582 1.459083 2.433628 7.280405 6.901658 7.936296 8.763140 6.743012 5.545514 8.213221 7.355310 9.535877 8.026544 10.063581 9.377029 4.980607 3.632074 3.522719 2.516777 4.820423 0.000000 3.105587 5.086892 5.275024 3.640861 5.666221 5.227533 1.086298 2.176998 2.212614 2.218087 2.808399 2.774273 3.496847 4.054407 4.602689 5.423358 5.841911 6.180957 4.344605 4.451660 4.425709 5.296261 4.300640 6.807715 0.000000 5.238186 6.458231 4.187393 3.531832 6.447343 6.571790 2.185135 1.085332 2.830080 2.829176 2.213065 2.212144 2.793895 3.192384 3.382265 4.033722 4.174972 4.453848 3.979294 4.846969 5.660732 5.491672 6.054691 7.570205 3.103047 0.000000 2.848710 4.184374 5.205815 2.985289 6.528346 5.874772 2.206365 3.495889 1.087697 2.207421 4.764179 4.375624 2.176096 2.945737 3.202564 4.238734 4.426590 4.838457 4.240131 4.760789 4.705074 6.010346 4.063386 7.898566 2.427863 3.849438 0.000000 5.537828 7.037280 6.221633 4.707045 8.196241 7.933275 2.219756 2.772527 2.224497 1.084662 3.776711 4.273392 2.807025 4.074513 2.869807 5.051517 4.133302 5.071749 5.704679 6.508705 6.902588 7.448803 6.735030 9.415848 3.103589 2.622860 3.102354 0.000000 4.759609 6.530572 6.896939 4.997429 8.076970 7.549098 2.245101 3.503480 2.235156 1.083691 4.341322 4.777424 3.503217 4.723283 3.928963 5.932468 5.318808 6.176554 6.087260 6.574879 6.583140 7.594179 6.112560 9.287629 2.519378 3.858953 2.489316 1.826258 0.000000 6.381170 7.908577 5.573118 5.391867 6.606252 6.957700 3.495006 2.237780 4.801369 4.347043 1.084146 2.240075 5.198678 5.489734 5.833362 6.346329 6.632805 6.863749 5.410245 5.758767 6.469438 5.894597 7.128528 7.344946 3.842182 2.498665 5.662051 4.205619 5.058821 0.000000 5.294678 7.138815 5.937618 5.215532 6.091714 6.152095 2.771253 2.229389 4.290537 3.771055 1.084869 2.231954 5.167814 5.579773 6.040971 6.724625 7.102375 7.401647 5.395998 5.421060 5.736101 5.685490 6.176374 6.855101 2.615870 3.101024 4.891509 4.043184 4.192906 1.826554 0.000000 3.676770 5.075516 3.811881 3.331646 3.747418 3.876983 2.766217 2.224172 3.849764 4.268897 2.232589 1.084195 4.399950 4.190496 5.621471 5.293497 6.481186 6.338137 3.138801 2.925119 3.386970 3.220043 4.146968 4.746969 2.551648 3.097082 4.240328 4.792291 4.915632 3.120095 2.517096 0.000000 5.102756 6.087813 3.181557 3.579490 4.503965 5.030345 3.493941 2.237143 4.411167 4.793698 2.243634 1.083872 4.432071 4.056108 5.398558 4.789158 5.961283 5.692501 3.131075 3.477530 4.490704 3.539404 5.442363 5.400616 3.799329 2.500345 5.106281 4.942241 5.681625 2.546195 3.121334 1.823025 0.000000 6.069508 6.908918 6.077188 4.562156 8.907585 8.611778 3.757250 4.247126 2.717982 2.815508 5.601729 5.599138 2.140094 3.389358 1.083932 3.864821 2.149442 3.391332 5.729087 6.869045 7.379772 7.994651 7.079176 10.268880 4.707668 3.709080 3.380428 2.385874 3.452346 5.983463 6.106615 6.098261 5.980518 0.000000 5.568045 4.961518 2.479012 2.684665 6.327640 6.408920 5.407544 5.172235 4.670520 5.936961 6.440804 5.317313 3.415220 2.149726 3.861334 1.080550 3.395069 2.149968 2.851591 4.242335 5.253907 5.157196 5.558174 7.635591 6.064011 4.732280 5.007123 6.035910 6.857028 6.855956 7.270513 5.553408 4.978487 4.945242 0.000000 7.572801 7.798685 6.132518 5.293666 9.767763 9.658126 5.714092 5.769404 4.676122 5.136261 7.128504 6.855872 3.413225 3.876607 2.152306 3.399299 1.084034 2.155578 6.211093 7.606802 8.390155 8.655242 8.267280 11.125736 6.718806 4.939370 5.292176 4.627619 5.894857 7.314411 7.877941 7.460169 6.863656 2.475548 4.293926 0.000000 2.098237 2.806792 3.144150 1.010942 4.496728 4.034516 2.795214 3.275666 2.405614 3.762979 4.458629 3.383567 2.552237 2.057965 3.931999 3.304495 4.711701 4.458542 2.021807 2.515566 2.761236 3.829024 2.656392 5.929506 2.916875 3.663149 2.307674 4.464335 4.402803 5.347776 4.834311 3.052392 3.795250 4.627128 3.644937 5.776395 0.000000 7.370031 7.005992 4.698052 4.595802 8.691067 8.747686 6.341891 6.135329 5.392807 6.332174 7.474823 6.739171 3.896577 3.396373 3.395530 2.144660 2.155680 1.084060 5.108432 6.565132 7.535554 7.487182 7.653180 9.997666 7.241391 5.359949 5.900385 6.071858 7.236851 7.689290 8.358236 7.239092 6.446132 4.292433 2.469755 2.490764 5.404997 0.000000 5.295611 5.252369 2.810089 4.196915 2.123518 3.248361 5.939278 5.225095 6.446716 7.360613 5.358886 3.940246 6.307809 5.285928 7.473431 5.699839 7.771195 6.974672 2.905093 2.243096 3.273653 1.077609 4.727482 2.816991 5.887254 5.567526 6.695697 7.782133 8.141961 5.798914 5.895926 3.580785 3.380386 8.315834 5.256354 8.785752 4.525120 7.498591 0.000000 2.014324 2.014054 5.632274 4.381284 3.835811 2.523349 5.565186 6.245883 5.501872 6.568020 6.856333 5.809523 6.104504 5.631176 7.437755 6.640025 8.236365 7.882040 4.478751 3.520705 2.156125 4.316231 1.088234 4.912530 4.928880 6.992416 4.817637 7.540667 6.721262 7.879589 6.762896 4.864354 6.304199 7.991248 6.615816 9.276975 3.695118 8.708155 5.392990 0.000000 5.738371 6.119645 6.060743 6.476217 2.092602 2.721463 7.263081 6.939900 8.063414 8.745149 6.606608 5.585225 8.521383 7.813591 9.865366 8.620815 10.516125 9.949424 5.569793 4.198469 3.897068 3.217267 5.056892 1.089838 6.668737 7.716759 8.008149 9.433488 9.178989 7.228447 6.555607 4.721037 5.592306 10.510832 8.340052 11.575703 6.245057 10.644108 3.572393 5.019042 0.000000 6.370999 6.407283 5.249302 6.279802 2.076059 3.311940 7.564413 6.975284 8.276029 9.063344 6.728364 5.539461 8.433073 7.525773 9.693878 8.081320 10.130636 9.392135 5.113234 3.950585 4.198922 2.622088 5.605192 1.087889 7.205286 7.546856 8.369069 9.612439 9.676001 7.186307 6.951552 4.907782 5.204560 10.456342 7.640867 11.165890 6.331571 9.947154 2.476820 5.833862 1.780941 0.000000 6.105917 5.827371 5.937319 6.600594 2.094956 2.751990 8.122182 7.835351 8.656063 9.575587 7.768798 6.529552 8.892796 7.963247 10.221974 8.566318 10.701036 9.942483 5.564391 4.192337 3.917406 3.193332 5.081218 1.090047 7.631221 8.486789 8.524282 10.268682 10.073634 8.398965 7.874654 5.705599 6.379738 10.990629 8.089915 11.770901 6.518602 10.515988 3.534717 5.031179 1.783422 1.781611 0.000000 C18H19F2N3O 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 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0336,.0559,2.4727;-1.5592,-2.0684,2.2227;-.3647,-1.3239,-2.1226;.4178,-.8972,-.0122;-4.0199,.0641,-.6948;-3.8309,-.1046,.628;1.5012,2.0919,.8263;1.3258,2.3238,-.6416;2.197,.8407,1.3491;2.8704,2.1875,1.4555;.6828,3.6036,-1.1242;-.0575,2.2903,-1.244;2.7056,-.2202,.4242;1.8048,-1.0773,-.2419;4.0737,-.4082,.2122;2.2771,-2.0958,-1.0753;4.5498,-1.4094,-.6331;3.6463,-2.2553,-1.2741;-.5682,-.9819,-.9502;-1.9301,-.6152,-.5095;-2.5676,-.5086,.7561;-2.9188,-.2361,-1.4077;-2.0845,-.7939,2.1316;-5.3115,.5164,-1.2009;.6665,2.4365,1.4301;2.1252,1.9308,-1.2616;1.7805,.452,2.2757;3.7019,2.379,.7859;2.9669,2.6343,2.4381;1.0681,4.061,-2.0285;.3407,4.3054,-.371;-.8875,2.1172,-.5684;-.1798,1.8505,-2.2271;4.7732,.2482,.7169;1.5761,-2.76,-1.56;5.6164,-1.5306,-.7842;.1897,-.3765,.8237;4.0019,-3.0459,-1.9249;-2.8926,-.1503,-2.4816;-2.8618,-.6825,2.885;-5.5615,1.478,-.753;-5.2372,.6227,-2.2811;-6.0797,-.2165,-.9544; 0.3621599 0.1713338 0.1606862 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= 642 RedAO= T EigKep= 1.36D-06 NBF= 642 NBsUse= 639 1.00D-06 EigRej= 7.16D-07 NBFU= 639 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 664 664 664 664 664 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84145609561 -1136.84145610 1 1.132202226199e+03 -6.931177382286e+03 2.524780279604e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245822358 LenY= 4245378136 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 4.3318 286.22 0.2910 0.000 87 88 0.69775 -1136.68226357 2 Singlet-A 4.6484 266.73 0.0974 0.000 81 88 0.11440 85 88 0.14187 86 88 0.62090 87 90 -0.25047 3 Singlet-A 4.9940 248.27 0.0123 0.000 81 88 0.46847 82 88 -0.21339 83 88 -0.11228 84 88 -0.18532 85 88 0.32983 86 88 -0.10162 87 90 0.19657 4 Singlet-A 5.0427 245.87 0.0906 0.000 84 88 -0.13816 85 88 -0.34353 86 88 0.29314 86 91 0.13602 87 90 0.48232 5 Singlet-A 5.1897 238.91 0.0138 0.000 87 89 0.69676 6 Singlet-A 5.4506 227.47 0.0452 0.000 81 88 -0.12551 84 88 0.48251 85 88 0.32662 86 90 -0.13887 86 91 0.12489 87 90 0.28622 7 Singlet-A 5.4754 226.44 0.1413 0.000 81 88 0.31583 82 88 -0.19423 83 88 -0.14423 84 88 0.37290 85 88 -0.33489 87 91 0.24127 8 Singlet-A 5.5152 224.81 0.0927 0.000 84 88 0.21192 86 89 -0.12992 86 90 0.46043 87 90 -0.12621 87 91 -0.42419 9 Singlet-A 5.6241 220.45 0.0180 0.000 82 88 -0.23151 83 88 0.62451 86 89 -0.17217 87 91 0.10674 10 Singlet-A 5.6348 220.03 0.0018 0.000 81 88 0.19277 82 88 0.26075 83 88 0.25260 84 89 -0.11926 86 89 0.52780 PT45597.400S 2021-12-24T17:44:02.000 -24.70291 -24.70108 -19.10753 -14.41524 -14.35752 -14.35643 -10.35045 -10.29968 -10.22764 -10.22582 -10.22309 -10.20856 -10.19834 -10.18855 -10.17983 -10.17761 -10.17593 -10.17504 -10.17413 -10.17315 -10.17266 -10.16601 -10.16300 -10.16170 -1.26617 -1.20934 -1.08007 -1.05655 -0.95247 -0.87850 -0.87351 -0.85565 -0.83540 -0.81743 -0.76067 -0.75578 -0.75224 -0.70290 -0.65940 -0.64449 -0.63440 -0.62062 -0.60333 -0.59494 -0.58235 -0.57999 -0.57179 -0.56100 -0.55699 -0.54875 -0.53071 -0.50927 -0.49950 -0.49431 -0.49054 -0.48673 -0.46888 -0.46390 -0.45381 -0.44935 -0.44213 -0.43882 -0.43506 -0.42930 -0.42363 -0.42157 -0.41743 -0.40839 -0.40268 -0.38688 -0.38183 -0.36776 -0.36239 -0.36105 -0.35354 -0.34102 -0.33668 -0.33321 -0.31241 -0.30894 -0.28707 -0.28334 -0.28049 -0.27248 -0.26667 -0.24673 -0.23141 -0.04939 -0.02089 -0.01773 -0.00483 0.00631 0.01266 0.01522 0.01917 0.02711 0.03184 0.03272 0.03656 0.04242 0.04413 0.04920 0.05070 0.05520 0.06092 0.06176 0.06501 0.07150 0.07357 0.07652 0.08000 0.08086 0.08472 0.08811 0.09232 0.09701 0.09943 0.10828 0.11119 0.11275 0.11529 0.11750 0.11943 0.12498 0.12603 0.13105 0.13378 0.13668 0.14294 0.14422 0.14526 0.14939 0.15237 0.15633 0.15781 0.16061 0.16378 0.16524 0.16882 0.17068 0.17307 0.17489 0.17996 0.18237 0.18671 0.18811 0.19037 0.19349 0.19616 0.20024 0.20073 0.20179 0.20349 0.20488 0.20732 0.20927 0.21117 0.21480 0.21785 0.21990 0.22252 0.22651 0.22836 0.23006 0.23475 0.23590 0.23801 0.24038 0.24191 0.24789 0.24914 0.25334 0.25452 0.25830 0.26195 0.26457 0.26671 0.26875 0.27322 0.27856 0.27982 0.28247 0.28514 0.28875 0.29217 0.29430 0.29616 0.30009 0.30357 0.30721 0.31268 0.31350 0.31980 0.32090 0.32680 0.32869 0.33454 0.33579 0.33970 0.34623 0.34945 0.35353 0.36003 0.36190 0.36632 0.36902 0.36988 0.37289 0.37804 0.37973 0.38616 0.38771 0.39047 0.40180 0.40309 0.40710 0.41053 0.42059 0.42599 0.42901 0.43853 0.44109 0.44894 0.45688 0.46759 0.47283 0.47947 0.48276 0.48796 0.48973 0.50153 0.50399 0.51356 0.52463 0.52791 0.53612 0.54498 0.55147 0.55310 0.55826 0.56203 0.56410 0.56942 0.57818 0.58781 0.59651 0.60222 0.60394 0.60974 0.61721 0.62405 0.62748 0.62894 0.63846 0.64342 0.65008 0.65434 0.65730 0.66003 0.66859 0.67723 0.68062 0.68263 0.68471 0.69157 0.69583 0.70094 0.70489 0.70844 0.70971 0.71049 0.71381 0.71938 0.72520 0.73241 0.73443 0.74396 0.74845 0.75008 0.75462 0.76087 0.76230 0.76908 0.77440 0.78262 0.78814 0.79207 0.79802 0.80779 0.81179 0.81941 0.82582 0.83019 0.83705 0.84374 0.84430 0.85798 0.86687 0.87612 0.87984 0.88163 0.88781 0.90011 0.90397 0.90753 0.92590 0.93331 0.93640 0.94667 0.95110 0.95626 0.97071 0.97322 0.98234 0.99606 1.00244 1.01111 1.01762 1.02515 1.03815 1.04352 1.05166 1.05292 1.06599 1.07873 1.08249 1.09053 1.10721 1.11559 1.12246 1.13091 1.13328 1.14722 1.15803 1.16631 1.18611 1.19794 1.21034 1.21309 1.24171 1.24881 1.25909 1.27668 1.28480 1.29659 1.30006 1.31490 1.31909 1.32246 1.34116 1.34710 1.36685 1.37348 1.38187 1.39580 1.40587 1.41666 1.43125 1.43729 1.44511 1.44926 1.45502 1.46527 1.47846 1.49524 1.50375 1.50857 1.51552 1.51930 1.52260 1.52859 1.54422 1.54735 1.55083 1.55622 1.56113 1.56796 1.56944 1.57693 1.58263 1.58335 1.59403 1.59481 1.60895 1.61408 1.62244 1.62739 1.63793 1.64275 1.64926 1.65659 1.66656 1.67178 1.67600 1.68018 1.69308 1.71009 1.72092 1.72720 1.73762 1.73951 1.74640 1.76055 1.76312 1.76721 1.77589 1.78888 1.79034 1.79811 1.80867 1.81864 1.82966 1.83014 1.84359 1.85001 1.86208 1.86562 1.87187 1.88325 1.89035 1.90232 1.90582 1.91993 1.92400 1.93076 1.93793 1.94153 1.94970 1.95410 1.96472 1.97114 1.97237 1.99150 1.99563 2.01511 2.01645 2.04089 2.04367 2.04731 2.05552 2.06901 2.07370 2.08158 2.08427 2.08748 2.09306 2.10393 2.12697 2.13866 2.14860 2.16344 2.17781 2.18010 2.19245 2.20989 2.22208 2.23007 2.23242 2.23890 2.25399 2.27352 2.28964 2.30453 2.32480 2.34002 2.35015 2.37097 2.38355 2.39189 2.39674 2.40223 2.42553 2.42992 2.44750 2.45410 2.46807 2.47409 2.48287 2.48830 2.49742 2.50965 2.51605 2.53240 2.54225 2.58212 2.58648 2.59368 2.60791 2.61515 2.63919 2.64570 2.65099 2.66771 2.67576 2.68256 2.69276 2.70926 2.71767 2.72377 2.72968 2.73448 2.75251 2.75890 2.76115 2.77602 2.78477 2.79158 2.79548 2.80456 2.81411 2.82690 2.83296 2.84475 2.85289 2.86300 2.86850 2.87435 2.88466 2.89196 2.90694 2.91621 2.91862 2.92610 2.93999 2.94669 2.95419 2.96910 2.97169 2.98228 2.99050 2.99502 3.00850 3.03105 3.03824 3.04854 3.05317 3.06271 3.08644 3.11126 3.13593 3.15484 3.17561 3.19080 3.20478 3.22165 3.24856 3.27254 3.31179 3.32707 3.34991 3.37413 3.38642 3.39788 3.42994 3.43723 3.46839 3.50644 3.50837 3.54894 3.56411 3.57792 3.59299 3.61223 3.62863 3.63858 3.68178 3.69065 3.72576 3.73854 3.76065 3.77231 3.78361 3.79885 3.82632 3.83189 3.85186 3.86340 3.88891 3.89772 3.95182 3.95726 4.00856 4.01198 4.03305 4.06094 4.07390 4.08092 4.10315 4.13417 4.14772 4.19611 4.22586 4.29849 4.36361 4.38061 4.44327 4.53961 4.61190 4.65611 4.77399 4.85179 4.88710 4.90548 4.98891 5.11615 5.13716 5.28985 5.43773 5.81566 6.37605 6.39476 6.40811 6.48328 6.58377 6.68045 23.62373 23.67551 23.77863 23.87350 23.89205 23.89619 23.92085 23.93348 23.93826 23.95859 23.97101 23.97814 24.01021 24.01638 24.07299 24.10071 24.11630 24.19245 35.51171 35.57907 35.65754 50.04031 66.76984 66.83280 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.111369 -0.114627 -0.432181 0.095341 0.082325 -0.104237 0.249255 -0.192073 -0.896231 -0.667013 -0.459398 -0.382100 1.146020 0.164879 -0.373454 -0.118954 -0.512793 -0.260932 -0.371335 1.125848 -0.981437 -0.177272 -0.070279 -0.286263 0.170503 0.181227 0.218973 0.165471 0.171451 0.166430 0.165410 0.196344 0.186141 0.162144 0.167743 0.162205 0.327117 0.164653 0.193659 0.251683 0.204944 0.188324 0.203859 -0.00000 -4.5298 4.0802 0.5720 6.1233 -103.9790 -146.3577 -142.2278 -4.0733 11.5453 -0.8581 26.8758 -15.5028 -11.3730 -4.0733 11.5453 -0.8581 -146.8181 -9.3876 46.0722 -4.6013 10.3984 -63.8102 -42.8120 17.0029 2.2096 20.2470 -5237.7386 -2332.5278 -1540.1306 -102.5479 282.5164 -23.5218 36.6177 -4.0180 -60.5252 -1423.8354 -1193.2799 -650.3740 14.5868 -47.7047 4.2484 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-308 APULGAR 2021-12-24T00:00:00.000 0 Electronic spectrum sedaxane_cis/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.8414561 RMSD=1.653e-09 PG=C01 [X(C18H19F2N3O1)] 0 0.9655755064 0.9968786638 -2.2810102847 0 1.46784918 -1.0571650312 -2.8977314987 0 0.3521354062 -2.0774512299 1.4122755465 0 -0.4582389049 -0.8498384179 -0.3438939482 0 4.0016255111 -0.2594473138 0.5747285217 0 3.7895171616 0.1075178244 -0.7036432267 0 -1.5165740861 2.2338621045 0.0833089899 0 -1.3149408826 1.8680185956 1.5202740266 0 -2.2365099418 1.2934742186 -0.8760287385 0 -2.8942688449 2.5770897725 -0.4304618705 0 -0.6480902514 2.8507557851 2.4550053924 0 0.0771822164 1.5922969728 2.0335923564 0 -2.7438716749 -0.0431183574 -0.4336622104 0 -1.84361245 -1.0982124545 -0.1765318265 0 -4.1107192605 -0.2919024133 -0.2859375973 0 -2.3156152135 -2.359971709 0.19785348 0 -4.5861097869 -1.5424274615 0.1062332624 0 -3.6834063637 -2.5772975582 0.344572234 0 0.5413083584 -1.3024518981 0.4654920468 0 1.9006590116 -0.7993247519 0.1780977022 0 2.5192551304 -0.2064128849 -0.9556635592 0 2.9081896307 -0.8100956617 1.1333748189 0 2.010748337 0.0756286408 -2.3226673489 0 5.3067295955 -0.0500528478 1.192611605 0 -0.6872181173 2.7838053713 -0.35232259 0 -2.1093496663 1.2669555534 1.9510684022 0 -1.8398071706 1.298770229 -1.8887890165 0 -3.7125505805 2.4939125544 0.2766370359 0 -3.0006568973 3.3752448112 -1.1557312496 0 -1.013117681 2.917176236 3.4736891201 0 -0.3090487579 3.7905787946 2.0322471033 0 0.894139803 1.6947628162 1.3282134203 0 0.2094847667 0.8002760064 2.7615880239 0 -4.8096891162 0.5140763817 -0.4776374984 0 -1.6155342926 -3.165273134 0.368043917 0 -5.6516349078 -1.7074449945 0.2182858925 0 -0.2368067764 -0.0432724603 -0.9117174642 0 -4.0387550086 -3.558365641 0.638542308 0 2.9001810371 -1.1538931933 2.1546387149 0 2.7774055948 0.4704496045 -2.9864487981 0 5.5618488513 1.0088198884 1.1545432243 0 5.2509638377 -0.3773685092 2.2285928586 0 6.0615176976 -0.6309216411 0.6624344122 Gaussian 16 24-Dec-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 123 C1[X(C18H19F2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.9656,.9969,-2.281;1.4678,-1.0572,-2.8977;.3521,-2.0775,1.4123;-.4582,-.8498,-.3439;4.0016,-.2594,.5747;3.7895,.1075,-.7036;-1.5166,2.2339,.0833;-1.3149,1.868,1.5203;-2.2365,1.2935,-.876;-2.8943,2.5771,-.4305;-.6481,2.8508,2.455;.0772,1.5923,2.0336;-2.7439,-.0431,-.4337;-1.8436,-1.0982,-.1765;-4.1107,-.2919,-.2859;-2.3156,-2.36,.1979;-4.5861,-1.5424,.1062;-3.6834,-2.5773,.3446;.5413,-1.3025,.4655;1.9007,-.7993,.1781;2.5193,-.2064,-.9557;2.9082,-.8101,1.1334;2.0107,.0756,-2.3227;5.3067,-.0501,1.1926;-.6872,2.7838,-.3523;-2.1094,1.267,1.9511;-1.8398,1.2988,-1.8888;-3.7126,2.4939,.2766;-3.0007,3.3752,-1.1557;-1.0131,2.9172,3.4737;-.309,3.7906,2.0322;.8941,1.6948,1.3282;.2095,.8003,2.7616;-4.8097,.5141,-.4776;-1.6155,-3.1653,.368;-5.6516,-1.7074,.2183;-.2368,-.0433,-.9117;-4.0388,-3.5584,.6385;2.9002,-1.1539,2.1546;2.7774,.4704,-2.9864;5.5618,1.0088,1.1545;5.251,-.3774,2.2286;6.0615,-.6309,.6624; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_cis/water/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point sedaxane_cis/ CONF2 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 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 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 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1251 A 1107 A 1107 1601 1251 87 87 2137.3901538559 43 43 43 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 -0.0480163535 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.202662 0.000000 4.844396 4.567490 0.000000 3.031506 3.205446 2.290823 0.000000 4.353297 4.371997 4.162379 4.591603 0.000000 3.354653 3.400096 4.589858 4.369140 1.346806 0.000000 3.644338 5.350163 4.883201 3.288128 6.075246 5.770203 0.000000 4.517677 5.984930 4.284570 3.405262 5.803968 5.839577 1.496451 0.000000 3.509315 4.830638 4.827065 2.835349 6.590189 6.144039 1.524128 2.630904 0.000000 4.562893 6.190582 5.966538 4.205422 7.523942 7.130667 1.509903 2.608147 1.509585 0.000000 5.335787 6.957071 5.135656 4.643735 5.901581 6.098752 2.599955 1.511352 4.005495 3.666897 0.000000 4.445173 5.768150 3.732115 3.450093 4.578045 4.845458 2.599090 1.509147 3.729392 3.983830 1.512391 0.000000 4.272504 4.983826 4.138992 2.425484 6.823883 6.540700 2.637832 3.084178 1.496524 2.624523 4.594693 4.089043 0.000000 4.087759 4.286303 2.881757 1.417378 5.952707 5.784789 3.358153 3.457914 2.522663 3.830954 4.893732 3.976549 1.410605 0.000000 5.604466 6.207054 5.097959 3.695303 8.157937 7.921348 3.639426 3.967875 2.524735 3.119576 5.420228 5.144798 1.397136 2.408709 0.000000 5.308429 5.059106 2.944747 2.454351 6.667966 6.646341 4.664214 4.541591 3.808825 5.010409 5.918366 4.971503 2.439267 1.398209 2.780892 0.000000 6.555015 6.775670 5.135977 4.209705 8.695673 8.574925 4.866512 4.932667 3.811535 4.485620 6.350180 5.940328 2.435828 2.792593 1.394133 2.414937 0.000000 6.425064 6.273657 4.204216 3.722876 8.030263 8.009468 5.283056 5.172305 4.308857 5.271729 6.567407 5.863475 2.812550 2.417454 2.408977 1.392699 1.393784 0.000000 3.606965 3.497130 1.238067 1.363473 3.615741 3.729042 4.109314 3.822317 4.031722 5.258970 4.756256 3.324744 3.631364 2.478257 4.819462 3.058102 5.145588 4.414529 0.000000 3.185583 3.116814 2.356847 2.416490 2.205186 2.273239 4.570196 4.388193 4.754698 5.895918 5.000352 3.533806 4.745289 3.772885 6.050576 4.495885 6.529589 5.862652 1.477690 0.000000 2.370311 2.366614 3.715418 3.107045 2.131275 1.332529 4.829319 5.013441 4.987314 6.109825 5.568754 4.258489 5.291470 4.520726 6.664263 5.417046 7.307446 6.766440 2.670816 1.421133 0.000000 4.323995 4.287825 2.866599 3.676512 1.345697 2.234589 5.472372 5.015657 5.910215 6.898343 5.272160 3.820535 5.915206 4.937458 7.179697 5.528603 7.599727 6.869814 2.508109 1.388448 2.209023 0.000000 1.393852 1.381543 4.619150 3.296655 3.531398 2.405468 4.784213 5.388977 4.649206 5.822108 6.131632 5.001596 5.117505 4.565074 6.461866 5.567997 7.213612 6.824631 3.439795 2.651695 1.485539 3.678877 0.000000 5.657538 5.699314 5.357854 6.019582 1.459083 2.433628 7.280405 6.901658 7.936296 8.763140 6.743012 5.545514 8.213221 7.355310 9.535877 8.026544 10.063581 9.377029 4.980607 3.632074 3.522719 2.516777 4.820423 0.000000 3.105587 5.086892 5.275024 3.640861 5.666221 5.227533 1.086298 2.176998 2.212614 2.218087 2.808399 2.774273 3.496847 4.054407 4.602689 5.423358 5.841911 6.180957 4.344605 4.451660 4.425709 5.296261 4.300640 6.807715 0.000000 5.238186 6.458231 4.187393 3.531832 6.447343 6.571790 2.185135 1.085332 2.830080 2.829176 2.213065 2.212144 2.793895 3.192384 3.382265 4.033722 4.174972 4.453848 3.979294 4.846969 5.660732 5.491672 6.054691 7.570205 3.103047 0.000000 2.848710 4.184374 5.205815 2.985289 6.528346 5.874772 2.206365 3.495889 1.087697 2.207421 4.764179 4.375624 2.176096 2.945737 3.202564 4.238734 4.426590 4.838457 4.240131 4.760789 4.705074 6.010346 4.063386 7.898566 2.427863 3.849438 0.000000 5.537828 7.037280 6.221633 4.707045 8.196241 7.933275 2.219756 2.772527 2.224497 1.084662 3.776711 4.273392 2.807025 4.074513 2.869807 5.051517 4.133302 5.071749 5.704679 6.508705 6.902588 7.448803 6.735030 9.415848 3.103589 2.622860 3.102354 0.000000 4.759609 6.530572 6.896939 4.997429 8.076970 7.549098 2.245101 3.503480 2.235156 1.083691 4.341322 4.777424 3.503217 4.723283 3.928963 5.932468 5.318808 6.176554 6.087260 6.574879 6.583140 7.594179 6.112560 9.287629 2.519378 3.858953 2.489316 1.826258 0.000000 6.381170 7.908577 5.573118 5.391867 6.606252 6.957700 3.495006 2.237780 4.801369 4.347043 1.084146 2.240075 5.198678 5.489734 5.833362 6.346329 6.632805 6.863749 5.410245 5.758767 6.469438 5.894597 7.128528 7.344946 3.842182 2.498665 5.662051 4.205619 5.058821 0.000000 5.294678 7.138815 5.937618 5.215532 6.091714 6.152095 2.771253 2.229389 4.290537 3.771055 1.084869 2.231954 5.167814 5.579773 6.040971 6.724625 7.102375 7.401647 5.395998 5.421060 5.736101 5.685490 6.176374 6.855101 2.615870 3.101024 4.891509 4.043184 4.192906 1.826554 0.000000 3.676770 5.075516 3.811881 3.331646 3.747418 3.876983 2.766217 2.224172 3.849764 4.268897 2.232589 1.084195 4.399950 4.190496 5.621471 5.293497 6.481186 6.338137 3.138801 2.925119 3.386970 3.220043 4.146968 4.746969 2.551648 3.097082 4.240328 4.792291 4.915632 3.120095 2.517096 0.000000 5.102756 6.087813 3.181557 3.579490 4.503965 5.030345 3.493941 2.237143 4.411167 4.793698 2.243634 1.083872 4.432071 4.056108 5.398558 4.789158 5.961283 5.692501 3.131075 3.477530 4.490704 3.539404 5.442363 5.400616 3.799329 2.500345 5.106281 4.942241 5.681625 2.546195 3.121334 1.823025 0.000000 6.069508 6.908918 6.077188 4.562156 8.907585 8.611778 3.757250 4.247126 2.717982 2.815508 5.601729 5.599138 2.140094 3.389358 1.083932 3.864821 2.149442 3.391332 5.729087 6.869045 7.379772 7.994651 7.079176 10.268880 4.707668 3.709080 3.380428 2.385874 3.452346 5.983463 6.106615 6.098261 5.980518 0.000000 5.568045 4.961518 2.479012 2.684665 6.327640 6.408920 5.407544 5.172235 4.670520 5.936961 6.440804 5.317313 3.415220 2.149726 3.861334 1.080550 3.395069 2.149968 2.851591 4.242335 5.253907 5.157196 5.558174 7.635591 6.064011 4.732280 5.007123 6.035910 6.857028 6.855956 7.270513 5.553408 4.978487 4.945242 0.000000 7.572801 7.798685 6.132518 5.293666 9.767763 9.658126 5.714092 5.769404 4.676122 5.136261 7.128504 6.855872 3.413225 3.876607 2.152306 3.399299 1.084034 2.155578 6.211093 7.606802 8.390155 8.655242 8.267280 11.125736 6.718806 4.939370 5.292176 4.627619 5.894857 7.314411 7.877941 7.460169 6.863656 2.475548 4.293926 0.000000 2.098237 2.806792 3.144150 1.010942 4.496728 4.034516 2.795214 3.275666 2.405614 3.762979 4.458629 3.383567 2.552237 2.057965 3.931999 3.304495 4.711701 4.458542 2.021807 2.515566 2.761236 3.829024 2.656392 5.929506 2.916875 3.663149 2.307674 4.464335 4.402803 5.347776 4.834311 3.052392 3.795250 4.627128 3.644937 5.776395 0.000000 7.370031 7.005992 4.698052 4.595802 8.691067 8.747686 6.341891 6.135329 5.392807 6.332174 7.474823 6.739171 3.896577 3.396373 3.395530 2.144660 2.155680 1.084060 5.108432 6.565132 7.535554 7.487182 7.653180 9.997666 7.241391 5.359949 5.900385 6.071858 7.236851 7.689290 8.358236 7.239092 6.446132 4.292433 2.469755 2.490764 5.404997 0.000000 5.295611 5.252369 2.810089 4.196915 2.123518 3.248361 5.939278 5.225095 6.446716 7.360613 5.358886 3.940246 6.307809 5.285928 7.473431 5.699839 7.771195 6.974672 2.905093 2.243096 3.273653 1.077609 4.727482 2.816991 5.887254 5.567526 6.695697 7.782133 8.141961 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3.950585 4.198922 2.622088 5.605192 1.087889 7.205286 7.546856 8.369069 9.612439 9.676001 7.186307 6.951552 4.907782 5.204560 10.456342 7.640867 11.165890 6.331571 9.947154 2.476820 5.833862 1.780941 0.000000 6.105917 5.827371 5.937319 6.600594 2.094956 2.751990 8.122182 7.835351 8.656063 9.575587 7.768798 6.529552 8.892796 7.963247 10.221974 8.566318 10.701036 9.942483 5.564391 4.192337 3.917406 3.193332 5.081218 1.090047 7.631221 8.486789 8.524282 10.268682 10.073634 8.398965 7.874654 5.705599 6.379738 10.990629 8.089915 11.770901 6.518602 10.515988 3.534717 5.031179 1.783422 1.781611 0.000000 C18H19F2N3O 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 0 312.20890639999976 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;4;5;6;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43/rA:43nF0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0336,.0559,2.4727;-1.5592,-2.0684,2.2227;-.3647,-1.3239,-2.1226;.4178,-.8972,-.0122;-4.0199,.0641,-.6948;-3.8309,-.1046,.628;1.5012,2.0919,.8263;1.3258,2.3238,-.6416;2.197,.8407,1.3491;2.8704,2.1875,1.4555;.6828,3.6036,-1.1242;-.0575,2.2903,-1.244;2.7056,-.2202,.4242;1.8048,-1.0773,-.2419;4.0737,-.4082,.2122;2.2771,-2.0958,-1.0753;4.5498,-1.4094,-.6331;3.6463,-2.2553,-1.2741;-.5682,-.9819,-.9502;-1.9301,-.6152,-.5095;-2.5676,-.5086,.7561;-2.9188,-.2361,-1.4077;-2.0845,-.7939,2.1316;-5.3115,.5164,-1.2009;.6665,2.4365,1.4301;2.1252,1.9308,-1.2616;1.7805,.452,2.2757;3.7019,2.379,.7859;2.9669,2.6343,2.4381;1.0681,4.061,-2.0285;.3407,4.3054,-.371;-.8875,2.1172,-.5684;-.1798,1.8505,-2.2271;4.7732,.2482,.7169;1.5761,-2.76,-1.56;5.6164,-1.5306,-.7842;.1897,-.3765,.8237;4.0019,-3.0459,-1.9249;-2.8926,-.1503,-2.4816;-2.8618,-.6825,2.885;-5.5615,1.478,-.753;-5.2372,.6227,-2.2811;-6.0797,-.2165,-.9544; 0.3621599 0.1713338 0.1606862 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= 1107 RedAO= T EigKep= 1.12D-06 NBF= 1107 NBsUse= 1102 1.00D-06 EigRej= 9.37D-07 NBFU= 1102 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= 1231 1231 1231 1231 1231 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 1 1 -1136.84694901978 -1136.91637183003 -0.069422810250 -1136.91644158323 -0.000069753202 -1136.91673467063 -0.000293087399 -1136.91675961118 -0.000024940555 -1136.91676297177 -0.000003360582 -1136.91676345745 -0.000000485680 -1136.91676348825 -0.000000030803 -1136.91676348923 -0.000000000981 -1136.91676348937 -0.000000000144 -1136.91676348929 0.000000000085 -1136.91676349 11 1.131848678378e+03 -6.931241601032e+03 2.525122738777e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243561362 LenY= 4241995110 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. PT45843.100S 2021-12-24T18:15:56.000 -24.70168 -24.69989 -19.10596 -14.41351 -14.35559 -14.35446 -10.34679 -10.29614 -10.22476 -10.22328 -10.22114 -10.20665 -10.19587 -10.18710 -10.17853 -10.17637 -10.17429 -10.17353 -10.17268 -10.17211 -10.17113 -10.16479 -10.16203 -10.16071 -1.26186 -1.20601 -1.07577 -1.05254 -0.94972 -0.87671 -0.87048 -0.85375 -0.83377 -0.81427 -0.75830 -0.75381 -0.75005 -0.70053 -0.65698 -0.64312 -0.63317 -0.61834 -0.60086 -0.59450 -0.58032 -0.57875 -0.56983 -0.55865 -0.55543 -0.54642 -0.52898 -0.50717 -0.49861 -0.49316 -0.48923 -0.48475 -0.46762 -0.46238 -0.45271 -0.44816 -0.44062 -0.43725 -0.43344 -0.42735 -0.42202 -0.42056 -0.41656 -0.40723 -0.40204 -0.38619 -0.38097 -0.36580 -0.36157 -0.36047 -0.35267 -0.34054 -0.33619 -0.33181 -0.31181 -0.30863 -0.28581 -0.28199 -0.28024 -0.27162 -0.26619 -0.24639 -0.23092 -0.04848 -0.01987 -0.01779 -0.00463 0.00504 0.01133 0.01396 0.01813 0.02581 0.03037 0.03123 0.03531 0.04147 0.04307 0.04747 0.04967 0.05494 0.05961 0.06054 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2.56023 2.56670 2.57588 2.59516 2.61181 2.62757 2.64796 2.65751 2.67830 2.69026 2.69610 2.70990 2.72131 2.73206 2.74176 2.74412 2.75812 2.76708 2.78152 2.79076 2.79585 2.80281 2.81010 2.81877 2.82826 2.83672 2.84955 2.85614 2.86176 2.87523 2.88271 2.89351 2.90077 2.90427 2.91218 2.91695 2.92015 2.92146 2.93203 2.94189 2.94596 2.95073 2.95444 2.96385 2.96807 2.98406 2.98698 2.99575 2.99992 3.00687 3.00971 3.01522 3.02738 3.03367 3.03681 3.03852 3.05631 3.06555 3.07264 3.07894 3.08697 3.09377 3.10387 3.10762 3.11911 3.13132 3.13833 3.14576 3.14871 3.15360 3.16499 3.16998 3.18051 3.18726 3.19917 3.20442 3.21179 3.21335 3.22475 3.22513 3.23589 3.24424 3.24544 3.25448 3.26480 3.27041 3.27353 3.27969 3.28331 3.29151 3.30149 3.30706 3.31878 3.32450 3.32691 3.34264 3.34632 3.34792 3.35562 3.36789 3.38184 3.38730 3.39225 3.40074 3.40917 3.42386 3.42776 3.43221 3.43668 3.43945 3.45897 3.46305 3.46760 3.47015 3.48538 3.48580 3.49713 3.50550 3.51057 3.52151 3.52935 3.53333 3.53859 3.55258 3.55954 3.57255 3.57816 3.58412 3.58997 3.59512 3.60129 3.61096 3.61832 3.62796 3.63845 3.64897 3.65312 3.66567 3.67723 3.68155 3.69737 3.70676 3.71413 3.72053 3.72693 3.73191 3.74593 3.75846 3.76554 3.77444 3.79136 3.80492 3.81270 3.81479 3.82052 3.82708 3.83687 3.84917 3.85670 3.85988 3.87696 3.89989 3.92656 3.93188 3.95077 3.96535 3.96754 3.97556 3.98139 3.99104 4.00254 4.01115 4.02649 4.03251 4.03535 4.04359 4.05826 4.07122 4.08202 4.09217 4.09802 4.11565 4.11895 4.13644 4.14420 4.16572 4.16680 4.17993 4.18141 4.19159 4.19853 4.20971 4.22884 4.23242 4.24557 4.25605 4.25784 4.26254 4.27350 4.29127 4.29385 4.30688 4.30811 4.32223 4.32557 4.33978 4.34161 4.34948 4.36798 4.37052 4.37651 4.38658 4.40371 4.41256 4.41360 4.42951 4.43199 4.44286 4.44871 4.45775 4.46334 4.47060 4.47317 4.48717 4.49464 4.50800 4.51133 4.51275 4.52667 4.53313 4.53982 4.54801 4.55304 4.55907 4.56674 4.57163 4.58683 4.59609 4.61048 4.62217 4.63333 4.65424 4.65945 4.66529 4.67989 4.69222 4.70131 4.71138 4.72711 4.73434 4.74109 4.74994 4.75944 4.76910 4.77649 4.79322 4.79968 4.81234 4.82384 4.83904 4.84902 4.85683 4.86171 4.87857 4.88494 4.90943 4.92341 4.92960 4.93264 4.94144 4.95206 4.96911 4.98873 5.00370 5.00808 5.06268 5.08634 5.10420 5.13597 5.14157 5.16015 5.16283 5.17945 5.19191 5.23794 5.24411 5.25621 5.27050 5.29847 5.34031 5.36098 5.38254 5.39451 5.41076 5.43800 5.45949 5.47540 5.48808 5.53806 5.60619 5.61839 5.65454 5.65692 5.68468 5.71480 5.71944 5.74763 5.76484 5.77142 5.77753 5.79057 5.81029 5.81596 5.82982 5.84392 5.88376 5.89808 5.93952 5.97746 5.99882 6.06041 6.12104 6.17818 6.23208 6.27966 6.29954 6.38656 6.45473 6.51158 6.52638 6.56852 6.60525 6.61576 6.62082 6.62888 6.64046 6.64340 6.69037 6.70883 6.73549 6.75286 6.77688 6.83105 6.86211 6.89393 6.89914 6.92157 7.01510 7.09376 7.10356 7.14732 7.17486 7.19879 7.20226 7.20760 7.21529 7.22071 7.26680 7.28318 7.30063 7.30721 7.31654 7.32851 7.34073 7.34224 7.35046 7.35905 7.37702 7.38479 7.38970 7.40060 7.41663 7.43320 7.44526 7.45731 7.46675 7.47286 7.47680 7.48982 7.49423 7.55096 7.56191 7.57254 7.57874 7.58182 7.60258 7.61144 7.64025 7.65381 7.66604 7.67865 7.69299 7.69515 7.72254 7.73711 7.74991 7.75737 7.77896 7.81292 7.82396 7.87688 7.88024 7.89569 7.93030 7.94112 7.94521 7.95037 7.95865 7.96923 7.97892 7.99761 8.00638 8.02210 8.04986 8.05237 8.07384 8.09384 8.10091 8.13769 8.16633 8.21128 8.22771 8.28492 8.29275 8.34537 8.34807 8.36143 8.41400 8.45097 8.45912 8.49242 8.50866 8.52764 8.55293 8.64669 8.70653 8.84603 8.93001 8.95066 8.99217 9.08929 9.38982 10.16669 10.46458 10.48220 10.50681 10.58138 10.68953 10.77618 10.79967 10.86919 10.96518 11.03387 11.25581 11.40938 11.46139 12.19416 14.43417 14.50056 14.67602 14.84404 15.11980 19.31678 19.34164 19.36734 19.39356 19.41418 19.43197 19.45744 19.47360 19.68169 19.78149 24.12410 24.36766 24.37086 24.39502 24.45828 24.62232 24.67390 24.69192 24.70294 24.81674 24.96332 25.00431 25.14435 25.24217 25.36404 25.41192 25.47861 25.78514 36.14208 36.18858 36.23877 50.45533 67.01809 67.02800 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 F F O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.456145 -0.446096 -0.853226 -0.644735 -0.420506 -0.711754 0.092600 -0.131790 -0.315574 -0.411892 -0.378701 -0.473277 0.785657 0.144186 -0.322350 -0.019829 -0.407749 -0.260008 0.842351 -0.081938 0.132730 0.053494 0.953057 -0.057981 0.134016 0.143613 0.159607 0.173053 0.164912 0.166127 0.161017 0.208222 0.167526 0.154860 0.155969 0.156191 0.366363 0.154476 0.232528 0.195118 0.162914 0.170428 0.162535 -0.00000 -4.4702 4.0288 0.6527 6.0531 -104.5872 -145.7607 -141.9338 -3.9023 11.6092 -1.0449 26.1734 -15.0001 -11.1733 -3.9023 11.6092 -1.0449 -147.3525 -10.2275 46.3753 -5.4444 10.5631 -62.9099 -42.3178 16.5602 2.9926 19.6609 -5257.1778 -2327.8392 -1537.9337 -98.0482 281.2079 -20.5600 33.3701 -3.6203 -60.2640 -1422.6977 -1194.3268 -649.4480 12.9774 -46.4755 4.0082 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-308 APULGAR 2021-12-24T00:00:00.000 0 Single Point sedaxane_cis/ CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1136.9167635 RMSD=5.660e-09 Dipole=1.7745065,1.5484071,0.3534103 Quadrupole=19.7956988,-11.2644325,-8.5312663,-0.9116323,8.5241865,-0.5261116 PG=C01 [X(C18H19F2N3O1)] 0 0.9655755064 0.9968786638 -2.2810102847 0 1.46784918 -1.0571650312 -2.8977314987 0 0.3521354062 -2.0774512299 1.4122755465 0 -0.4582389049 -0.8498384179 -0.3438939482 0 4.0016255111 -0.2594473138 0.5747285217 0 3.7895171616 0.1075178244 -0.7036432267 0 -1.5165740861 2.2338621045 0.0833089899 0 -1.3149408826 1.8680185956 1.5202740266 0 -2.2365099418 1.2934742186 -0.8760287385 0 -2.8942688449 2.5770897725 -0.4304618705 0 -0.6480902514 2.8507557851 2.4550053924 0 0.0771822164 1.5922969728 2.0335923564 0 -2.7438716749 -0.0431183574 -0.4336622104 0 -1.84361245 -1.0982124545 -0.1765318265 0 -4.1107192605 -0.2919024133 -0.2859375973 0 -2.3156152135 -2.359971709 0.19785348 0 -4.5861097869 -1.5424274615 0.1062332624 0 -3.6834063637 -2.5772975582 0.344572234 0 0.5413083584 -1.3024518981 0.4654920468 0 1.9006590116 -0.7993247519 0.1780977022 0 2.5192551304 -0.2064128849 -0.9556635592 0 2.9081896307 -0.8100956617 1.1333748189 0 2.010748337 0.0756286408 -2.3226673489 0 5.3067295955 -0.0500528478 1.192611605 0 -0.6872181173 2.7838053713 -0.35232259 0 -2.1093496663 1.2669555534 1.9510684022 0 -1.8398071706 1.298770229 -1.8887890165 0 -3.7125505805 2.4939125544 0.2766370359 0 -3.0006568973 3.3752448112 -1.1557312496 0 -1.013117681 2.917176236 3.4736891201 0 -0.3090487579 3.7905787946 2.0322471033 0 0.894139803 1.6947628162 1.3282134203 0 0.2094847667 0.8002760064 2.7615880239 0 -4.8096891162 0.5140763817 -0.4776374984 0 -1.6155342926 -3.165273134 0.368043917 0 -5.6516349078 -1.7074449945 0.2182858925 0 -0.2368067764 -0.0432724603 -0.9117174642 0 -4.0387550086 -3.558365641 0.638542308 0 2.9001810371 -1.1538931933 2.1546387149 0 2.7774055948 0.4704496045 -2.9864487981 0 5.5618488513 1.0088198884 1.1545432243 0 5.2509638377 -0.3773685092 2.2285928586 0 6.0615176976 -0.6309216411 0.6624344122