Gaussian 16 GINC-CIBELES08 APULGAR Optimization CONF228 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 106 106 740 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C20H17F5N2O2)] C1[X(C20H17F5N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 395.2182159999997 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7245,1.3395,1.7088;2.9521,-2.047,-2.971;1.7498,-2.9895,-1.4656;1.0105,-1.26,-2.5135;4.3839,1.6418,1.8074;-1.3573,-1.4971,.6189;.9927,1.9346,-1.5631;.0069,-1.4575,.5607;-.4182,.6563,-.3261;-3.2987,-2.6532,1.264;-4.0858,-3.1788,2.4243;-4.108,-1.7167,2.1099;-1.8078,-2.6267,1.365;.4253,-.369,.0435;1.896,-.2063,-.0399;2.7127,-.9017,-.9328;2.4907,.6496,.8652;-.1077,1.7472,-1.0805;-1.2458,2.7228,-1.3089;4.0906,-.7455,-.8807;2.1067,-1.8022,-1.968;-2.5053,2.4623,-.5341;3.8628,.8078,.9108;4.6712,.1065,.0455;-3.4741,1.5886,-1.0254;-2.7021,3.0504,.7134;-4.6108,1.3022,-.2818;-3.8417,2.7717,1.4547;-4.7971,1.8934,.9605;-3.6878,-2.8776,.2765;-3.541,-3.5035,3.3023;-4.9692,-3.765,2.2084;-3.5771,-1.0446,2.7732;-5.0085,-1.2985,1.6792;-1.3688,-3.5396,.9529;-1.4913,-2.5366,2.4091;-1.3763,.5608,-.0137;-1.4453,2.7137,-2.384;-.8506,3.7146,-1.0795;4.7356,-1.2798,-1.563;5.745,.2294,.087;-3.3338,1.1248,-1.9948;-1.956,3.7303,1.1071;-5.3521,.6188,-.6749;-3.9824,3.239,2.4207;-5.6836,1.6721,1.5402; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499525/Gau-4017458.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499525/" chk=opt-b3lyp-pople.chk #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 CONF228 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 44 45 46 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 22 22 23 24 25 25 26 26 27 27 28 28 29 17 21 21 21 23 8 13 18 14 14 18 37 11 12 13 30 12 31 32 33 34 35 36 15 16 17 20 21 23 19 22 38 39 24 40 25 26 24 41 27 42 28 43 29 44 29 45 46 1.3321 1.3344 1.3377 1.3391 1.3307 1.3659 1.4268 1.2161 1.2757 1.3781 1.3622 1.0123 1.4974 1.4992 1.4946 1.0848 1.4957 1.0831 1.0819 1.0833 1.0823 1.0936 1.0948 1.4821 1.3956 1.3804 1.3877 1.4999 1.3819 1.5163 1.5015 1.0934 1.092 1.386 1.0803 1.394 1.3931 1.3763 1.0816 1.3882 1.0838 1.3878 1.0835 1.3884 1.0822 1.3887 1.0823 1.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 6 14 14 18 11 11 12 12 13 10 10 12 12 31 10 10 11 11 33 6 6 6 10 10 35 8 8 9 14 14 16 15 15 20 1 1 15 7 7 9 18 18 18 22 22 38 16 16 24 2 2 2 3 3 4 19 19 25 5 5 17 20 20 23 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 6 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 14 18 37 37 13 30 13 30 30 31 32 31 32 32 33 34 33 34 34 10 35 36 35 36 36 9 15 15 16 17 17 20 21 21 15 23 23 9 19 19 22 38 39 38 39 39 24 40 40 3 4 16 4 16 16 25 26 26 17 24 24 23 41 41 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 111.1366 111.6865 127.219 115.2386 117.5229 118.5691 116.3754 119.2927 116.6955 115.0202 117.9677 117.6905 118.0945 118.3954 114.2098 117.9384 117.7711 118.0669 118.2719 114.3156 107.0811 109.7012 110.0189 111.1105 110.7511 108.1795 122.8758 116.2247 120.7061 124.1933 117.3019 118.4495 120.0597 120.2826 119.6491 119.2477 119.3983 121.3537 123.3277 121.3433 115.3202 116.116 106.2441 106.3296 110.6585 110.6535 106.2693 120.6825 120.8965 118.4203 106.762 106.6613 111.8965 107.0975 112.4226 111.6455 120.6539 120.4892 118.8109 118.8667 120.8571 120.2753 119.1651 120.7547 120.078 120.6399 119.5717 119.7874 120.641 119.5373 119.8216 120.0848 119.7818 120.1332 120.1188 119.7965 120.0846 119.7021 120.1434 120.1544 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 13 8 8 8 6 6 18 18 37 37 14 14 37 37 13 13 30 30 13 13 30 30 11 11 11 12 12 12 30 30 30 31 31 32 32 8 8 9 9 14 14 17 17 14 14 16 16 15 15 21 21 15 15 15 20 20 20 1 1 15 15 7 7 7 9 9 9 18 18 38 38 39 39 16 16 40 40 19 19 26 26 19 19 25 25 5 5 17 17 22 22 42 42 22 22 43 43 25 25 44 44 26 26 45 45 6 6 6 6 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 8 13 13 13 14 14 14 14 14 14 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 23 23 23 23 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 14 10 35 36 9 15 8 15 8 15 7 19 7 19 31 32 31 32 33 34 33 34 6 35 36 6 35 36 6 35 36 33 34 33 34 16 17 16 17 20 21 20 21 1 23 1 23 24 40 24 40 2 3 4 2 3 4 5 24 5 24 22 38 39 22 38 39 25 26 25 26 25 26 23 41 23 41 27 42 27 42 28 43 28 43 20 41 20 41 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 46 -171.8161 -174.8275 -54.1474 64.7449 3.6567 178.6283 -168.0371 17.2098 10.3052 -164.4479 1.8585 -179.2033 -176.4507 2.4875 1.1121 -142.3075 144.9683 1.5487 0.0149 143.7244 -145.5642 -1.8547 -147.5821 92.6376 -27.6221 -78.0404 162.1793 41.9196 68.0895 -51.6908 -171.9506 0.0672 -144.6797 144.854 0.107 72.5751 -104.6703 -112.3363 70.4183 -175.9393 5.1307 1.2767 -177.6533 -3.7848 176.41 178.8065 -0.9986 -0.5359 179.7811 178.401 -1.282 160.4326 -79.4291 40.9636 -18.5018 101.6365 -137.9708 0.4955 -179.8475 -179.6996 -0.0426 -173.2493 63.2405 -49.6787 7.7894 -115.7208 131.36 -86.0631 91.4424 35.1207 -147.3738 152.6429 -29.8517 -0.5156 -179.9837 179.1752 -0.293 177.1329 -2.5057 -0.4138 179.9476 -177.5249 2.3715 0.026 179.9224 -179.5441 -0.0723 0.8059 -179.7224 0.3967 -179.7485 -179.9655 -0.1107 0.3799 -179.7809 -179.5162 0.3229 0.0134 179.9055 -179.8409 0.0512 -0.3988 179.7091 179.7625 -0.1296 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 769 A 740 A 1180 769 2927.3299410439 46 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= 740 RedAO= T EigKep= 1.37D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 6.01D-07 NBFU= 737 Berny optimization. local minimum Step number 24 out of a maximum of 243 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00240 0.00310 0.00551 0.00601 0.00972 0.01053 0.01349 0.01443 0.01680 0.01759 0.01887 0.01938 0.02014 0.02128 0.02197 0.02204 0.02223 0.02241 0.02243 0.02246 0.02253 0.02264 0.02325 0.02334 0.02344 0.02356 0.02368 0.02406 0.02671 0.02897 0.02989 0.03173 0.03275 0.03480 0.03694 0.03998 0.04200 0.05468 0.05809 0.06154 0.06429 0.10262 0.10521 0.10619 0.10885 0.11036 0.11295 0.11701 0.13633 0.14290 0.15384 0.15850 0.15974 0.15998 0.16000 0.16004 0.16014 0.16036 0.16098 0.16233 0.17357 0.21612 0.21965 0.22000 0.22244 0.22771 0.23176 0.23572 0.23959 0.24706 0.24770 0.24899 0.24925 0.24999 0.25048 0.25053 0.25230 0.25599 0.26611 0.27344 0.28210 0.28711 0.29197 0.29704 0.30248 0.32221 0.32787 0.33806 0.34178 0.34367 0.34407 0.34500 0.34747 0.34972 0.35427 0.35558 0.35585 0.35605 0.35644 0.35721 0.35729 0.35752 0.35776 0.35792 0.35887 0.36016 0.39122 0.40491 0.42932 0.42959 0.44008 0.44769 0.45629 0.46682 0.47340 0.47579 0.47751 0.48230 0.48726 0.48897 0.49515 0.50411 0.53638 0.56368 0.57226 0.58517 0.59146 0.59401 0.64230 0.88693 0.99838 1.13146 -1.16653640e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.54541 2.55335 2.56783 2.56307 2.54472 2.64549 2.73997 2.31694 2.43003 2.61929 2.59419 1.91797 2.85536 2.85374 2.83002 2.05007 2.85005 2.04906 2.04723 2.04929 2.04639 2.06711 2.06768 2.81464 2.65192 2.62119 2.63304 2.84657 2.62255 2.88159 2.85264 2.06571 2.06733 2.62960 2.04307 2.64636 2.64639 2.60944 2.04547 2.63497 2.05044 2.63515 2.05044 2.63661 2.04894 2.63623 2.04882 2.04842 1.93851 1.93344 2.24484 1.99368 2.04298 2.07122 2.03634 2.07923 2.03711 2.00478 2.05157 2.04981 2.05793 2.06533 2.00346 2.04619 2.05294 2.05706 2.06702 2.00390 1.86234 1.89547 1.89884 1.95401 1.94286 1.90855 2.13050 2.03026 2.12143 2.16298 2.06233 2.05748 2.10554 2.10085 2.07679 2.09027 2.07576 2.11714 2.15346 2.11410 2.01561 2.03393 1.84051 1.83942 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-0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00002 -0.00002 2.54542 2.55336 2.56783 2.56309 2.54472 2.64546 2.73995 2.31695 2.43004 2.61930 2.59420 1.91798 2.85537 2.85376 2.83002 2.05007 2.85006 2.04906 2.04723 2.04929 2.04639 2.06712 2.06769 2.81463 2.65192 2.62119 2.63305 2.84660 2.62255 2.88160 2.85264 2.06571 2.06734 2.62960 2.04308 2.64637 2.64640 2.60945 2.04547 2.63497 2.05044 2.63516 2.05044 2.63661 2.04894 2.63624 2.04882 2.04842 1.93848 1.93338 2.24480 1.99370 2.04300 2.07122 2.03633 2.07923 2.03712 2.00478 2.05157 2.04981 2.05794 2.06533 2.00345 2.04620 2.05294 2.05708 2.06702 2.00389 1.86233 1.89548 1.89884 1.95400 1.94287 1.90855 2.13050 2.03027 2.12143 2.16297 2.06235 2.05747 2.10555 2.10090 2.07674 2.09028 2.07576 2.11714 2.15343 2.11411 2.01562 2.03392 1.84052 1.83939 1.93850 1.93619 1.86459 2.10408 2.09651 2.08258 1.85439 1.86029 1.95800 1.85590 1.96389 1.96335 2.10196 2.10598 2.07399 2.06902 2.10544 2.10872 2.07337 2.12248 2.08734 2.10531 2.08350 2.09435 2.10530 2.08365 2.09420 2.09604 2.09110 2.09605 2.09605 2.09110 2.09604 2.08967 2.09699 2.09652 -3.04183 -3.09466 -0.98531 1.09057 0.04399 3.13845 -2.99907 0.19209 0.07759 -3.01443 -0.01579 3.13204 -3.09089 0.05694 0.01653 -2.48786 2.53326 0.02887 -0.00167 2.50002 -2.53290 -0.03121 -2.57973 1.63191 -0.51032 -1.36618 2.84547 0.70323 1.17586 -0.89568 -3.03792 0.00578 -2.53702 2.54626 0.00346 1.36397 -1.74669 -1.82449 1.34803 -3.10021 0.03975 0.01053 -3.13270 -0.04142 3.10455 3.12921 -0.00800 -0.00645 -3.14122 3.13676 0.00200 2.79864 -1.39450 0.70134 -0.34457 1.74548 -2.44187 0.00628 -3.13597 -3.13965 0.00128 3.06382 0.90477 -1.06418 -0.08385 -2.24291 2.07134 -1.51063 1.57652 0.59713 -2.59891 2.66816 -0.52788 -0.00049 -3.13907 3.13433 -0.00425 3.08538 -0.04798 -0.00276 -3.13612 -3.08330 0.04897 0.00470 3.13698 -3.13918 -0.00054 0.00309 -3.14145 -0.00202 -3.13970 3.13129 -0.00640 -0.00188 3.13591 -3.13410 0.00369 0.00489 -3.13400 -3.14062 0.00367 -0.00296 3.13594 -3.14073 -0.00183 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001198 0.000308 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.004093e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 22 22 23 24 25 25 26 26 27 27 28 28 29 17 21 21 21 23 8 13 18 14 14 18 37 11 12 13 30 12 31 32 33 34 35 36 15 16 17 20 21 23 19 22 38 39 24 40 25 26 24 41 27 42 28 43 29 44 29 45 46 1.347 1.3512 1.3588 1.3563 1.3466 1.3999 1.4499 1.2261 1.2859 1.3861 1.3728 1.0149 1.511 1.5101 1.4976 1.0849 1.5082 1.0843 1.0833 1.0844 1.0829 1.0939 1.0942 1.4894 1.4033 1.3871 1.3933 1.5063 1.3878 1.5249 1.5096 1.0931 1.094 1.3915 1.0811 1.4004 1.4004 1.3809 1.0824 1.3944 1.085 1.3945 1.085 1.3952 1.0843 1.395 1.0842 1.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 6 14 14 18 11 11 12 12 13 10 10 12 12 31 10 10 11 11 33 6 6 6 10 10 35 8 8 9 14 14 16 15 15 20 1 1 15 7 7 9 18 18 18 22 22 38 16 16 24 2 2 2 3 3 4 19 19 25 5 5 17 20 20 23 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 6 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 14 18 37 37 13 30 13 30 30 31 32 31 32 32 33 34 33 34 34 10 35 36 35 36 36 9 15 15 16 17 17 20 21 21 15 23 23 9 19 19 22 38 39 38 39 39 24 40 40 3 4 16 4 16 16 25 26 26 17 24 24 23 41 41 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 111.0684 110.7779 128.6197 114.2295 117.0543 118.6723 116.6734 119.131 116.7181 114.8654 117.546 117.4456 117.9109 118.3344 114.79 117.2381 117.6248 117.861 118.4315 114.815 106.7043 108.6026 108.7953 111.9566 111.3176 109.3517 122.0687 116.3252 121.5492 123.9296 118.163 117.8847 120.6386 120.3699 118.9914 119.7638 118.9324 121.3033 123.3843 121.129 115.4857 116.5359 105.4536 105.3911 111.0679 110.9335 106.8329 120.5553 120.1216 119.3219 106.2501 106.5877 112.1866 106.3357 112.5202 112.4905 120.4341 120.6628 118.8311 118.5463 120.6333 120.8204 118.7952 121.6087 119.5959 120.6255 119.3753 119.9975 120.6245 119.384 119.9893 120.0938 119.8114 120.0944 120.0945 119.8113 120.0938 119.7297 120.1485 120.1217 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 13 8 8 8 6 6 18 18 37 37 14 14 37 37 13 13 30 30 13 13 30 30 11 11 11 12 12 12 30 30 30 31 31 32 32 8 8 9 9 14 14 17 17 14 14 16 16 15 15 21 21 15 15 15 20 20 20 1 1 15 15 7 7 7 9 9 9 18 18 38 38 39 39 16 16 40 40 19 19 26 26 19 19 25 25 5 5 17 17 22 22 42 42 22 22 43 43 25 25 44 44 26 26 45 6 6 6 6 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 8 13 13 13 14 14 14 14 14 14 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 23 23 23 23 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 14 10 35 36 9 15 8 15 8 15 7 19 7 19 31 32 31 32 33 34 33 34 6 35 36 6 35 36 6 35 36 33 34 33 34 16 17 16 17 20 21 20 21 1 23 1 23 24 40 24 40 2 3 4 2 3 4 5 24 5 24 22 38 39 22 38 39 25 26 25 26 25 26 23 41 23 41 27 42 27 42 28 43 28 43 20 41 20 41 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 -174.2604 -177.3158 -56.4582 62.481 2.5171 179.8132 -171.8452 10.9987 4.4363 -172.7197 -0.9057 179.4522 -177.098 3.2599 0.9468 -142.545 145.1458 1.654 -0.0974 143.24 -145.1254 -1.7881 -147.8063 93.5027 -29.2384 -78.2748 163.0342 40.293 67.3723 -51.3187 -174.0598 0.3306 -145.3611 145.8894 0.1976 78.159 -100.068 -104.5297 77.2432 -177.6295 2.2741 0.6022 -179.4943 -2.3759 177.8785 179.2884 -0.4572 -0.3687 -179.9768 179.7265 0.1184 160.3571 -79.891 40.1892 -19.7378 100.0141 -139.9057 0.361 -179.6752 -179.8913 0.0725 175.5584 51.853 -60.9598 -4.7907 -128.4961 118.6911 -86.5501 90.3289 34.216 -148.905 152.8763 -30.2447 -0.0281 -179.8551 179.5831 -0.2439 176.7775 -2.7497 -0.158 -179.6853 -176.6583 2.8068 0.27 179.7351 -179.8602 -0.0297 0.1768 -179.9927 -0.1158 -179.8921 179.4085 -0.3678 -0.1084 179.6731 -179.5702 0.2112 0.28 -179.5657 -179.9443 0.21 -0.1687 179.677 -179.9496 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0499400731 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 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7245,1.3395,1.7088;2.9521,-2.047,-2.971;1.7498,-2.9895,-1.4656;1.0105,-1.26,-2.5135;4.3839,1.6418,1.8074;-1.3573,-1.4971,.6189;.9927,1.9347,-1.5631;.0069,-1.4575,.5607;-.4182,.6563,-.3261;-3.2987,-2.6532,1.264;-4.0858,-3.1788,2.4243;-4.108,-1.7167,2.1099;-1.8078,-2.6267,1.365;.4252,-.369,.0435;1.896,-.2063,-.0399;2.7127,-.9017,-.9328;2.4907,.6496,.8652;-.1077,1.7472,-1.0805;-1.2458,2.7228,-1.3089;4.0906,-.7455,-.8807;2.1067,-1.8022,-1.968;-2.5053,2.4623,-.5341;3.8628,.8078,.9108;4.6712,.1065,.0455;-3.4741,1.5886,-1.0254;-2.7021,3.0504,.7134;-4.6108,1.3022,-.2818;-3.8417,2.7717,1.4547;-4.7971,1.8934,.9605;-3.6878,-2.8776,.2765;-3.541,-3.5035,3.3023;-4.9692,-3.765,2.2084;-3.5771,-1.0446,2.7732;-5.0085,-1.2985,1.6792;-1.3688,-3.5396,.9529;-1.4913,-2.5366,2.4091;-1.3763,.5609,-.0137;-1.4453,2.7137,-2.384;-.8506,3.7147,-1.0795;4.7356,-1.2798,-1.563;5.745,.2294,.087;-3.3338,1.1248,-1.9948;-1.956,3.7303,1.1071;-5.3521,.6188,-.6749;-3.9824,3.239,2.4207;-5.6836,1.6721,1.5402; 0.000000 5.905541 0.000000 5.368196 2.144741 0.000000 5.009471 2.144404 2.153103 0.000000 2.678304 6.204003 6.252957 6.202406 0.000000 4.327960 5.635618 4.028210 3.933749 6.650232 0.000000 3.405168 4.655683 4.983003 3.333087 4.790237 4.696790 0.000000 3.477296 4.636220 3.080716 3.239880 5.506191 1.365930 4.121755 0.000000 3.032945 5.065763 4.392094 3.240058 5.346286 2.532150 2.270422 2.331322 0.000000 6.432132 7.574669 5.749083 5.897465 8.818432 2.349919 6.888879 3.584876 4.666750 0.000000 7.395087 8.939968 7.015870 7.350975 9.764993 3.678734 8.236399 4.815222 5.977011 1.497402 0.000000 6.596903 8.704563 6.979854 6.912558 9.136886 3.136538 7.269087 4.404457 5.017944 1.499150 1.495736 0.000000 5.322196 6.464773 4.560772 4.985305 7.533415 1.426754 6.100966 2.303665 3.945697 1.494594 2.572262 2.583370 0.000000 2.716657 4.276419 3.301373 2.770300 4.777589 2.186548 2.865264 1.275701 1.378072 4.536002 5.823536 5.161065 3.439480 0.000000 2.340234 3.618684 3.130528 2.830758 3.607954 3.561412 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5.206864 2.987824 2.511701 1.499889 3.766397 4.276561 5.669972 2.496913 0.000000 4.917566 7.486997 6.978227 5.489461 7.322307 4.280637 3.684094 4.782678 2.767829 5.480030 6.562985 5.198396 5.476350 4.115521 5.170784 6.221129 5.495727 2.560862 1.501509 7.342643 6.442931 0.000000 2.343387 4.903822 4.952943 4.912936 1.330746 5.713702 3.953135 4.485791 4.458614 7.961821 9.020232 8.446531 6.645108 3.735459 2.408400 2.764780 1.381945 4.540117 5.889928 2.382021 4.264176 6.736208 0.000000 3.601300 4.085597 4.516980 4.670804 2.354496 6.264355 4.411518 4.946442 5.132435 8.521742 9.650764 9.201045 7.154598 4.272475 2.794052 2.410254 2.391979 5.176688 6.609843 1.385953 3.778082 7.575422 1.376255 0.000000 5.879031 7.635362 6.960017 5.517289 8.353120 4.087259 4.512248 4.889878 3.270564 4.823314 5.916321 4.599623 5.124298 4.492105 5.747224 6.669781 6.327224 3.370491 2.516378 7.917824 6.597739 1.394011 7.628045 8.347953 0.000000 4.849076 8.457439 7.813334 6.540321 7.307045 4.743093 4.480901 5.261457 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1.084830 2.205078 2.210329 2.186813 4.823324 6.197943 6.806793 7.138704 6.003874 6.311994 8.147870 6.306351 5.528965 8.425888 8.878657 4.656923 6.025178 4.316767 5.772860 4.945744 0.000000 7.329386 9.145257 7.140721 7.718353 9.566256 3.999405 8.590681 4.928497 6.342024 2.221788 1.083052 2.221709 2.743357 6.014685 7.183496 7.988344 7.718106 7.652863 8.080759 9.129352 7.909893 7.168095 8.895127 9.543524 6.682996 7.096475 6.089816 6.548446 6.015685 3.093314 0.000000 8.432710 9.618948 7.697062 8.020468 10.810811 4.551472 9.069355 5.727164 6.832475 2.217732 1.081891 2.224144 3.464303 6.731972 8.052907 8.779294 8.771658 8.051974 8.265990 10.036866 8.447619 7.236773 10.029837 10.611442 6.430630 7.336449 5.657413 6.675858 5.796896 2.482263 1.817830 0.000000 5.909645 8.753919 7.080002 7.002994 8.457343 3.126268 6.968647 4.232087 4.741047 2.223235 2.221599 1.083299 2.759792 4.891487 6.210545 7.301775 6.582429 5.889123 6.024313 8.499015 7.440286 4.938164 7.889966 8.763512 4.623144 4.666625 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0.2306048 0.1087632 0.1010155 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= 762 762 762 762 762 MxSgAt= 46 MxSgA2= 46. 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= 740 RedAO= T EigKep= 1.22D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 7.08D-07 NBFU= 737 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= 763 762 763 763 763 MxSgAt= 46 MxSgA2= 46. 1 1.50406590e+00 3.01357359e-01 4.97147732e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 9 9 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005972463 0.007337451 0.009430302 0.010418888 -0.003821560 -0.012073566 -0.004880825 -0.015334930 0.005101454 -0.014304035 0.005037377 -0.006912441 0.004993283 0.008210055 0.008905772 -0.013786302 0.005783225 -0.003412374 0.014816564 0.003673089 -0.007120782 0.012453106 -0.010036025 0.004678844 -0.003979982 -0.002577193 0.002306868 0.003034355 -0.001627773 -0.006593184 -0.003806032 -0.007915206 0.006137079 -0.004015185 0.009122923 0.001660789 -0.005038710 -0.010411207 0.005920837 0.007936229 0.006220756 -0.003361479 -0.002385778 -0.002334761 -0.000402759 0.001968008 0.000772138 0.001047097 0.003744625 -0.002717794 -0.003715264 -0.010854626 0.003143891 0.000700343 -0.001318803 0.004360762 -0.001849620 0.003814432 -0.002293633 -0.002630118 0.006206630 0.009346612 0.008498561 0.000503961 0.001615118 -0.001857277 -0.001893560 -0.004812273 -0.005043468 0.005604352 0.000073611 -0.000979337 -0.000303158 -0.002113077 -0.004578155 0.003168884 0.003114955 0.002387680 -0.003467866 -0.002999203 -0.001744600 -0.000470944 0.001959072 0.004439009 -0.004241079 -0.001310458 0.002610999 0.000517509 0.000370958 -0.000495789 0.000927125 -0.000162774 0.000710982 -0.000987102 -0.000614526 -0.000424485 0.001122834 0.000380742 0.000114632 -0.000567803 0.000490877 -0.000487315 0.001254637 0.000285929 -0.001697583 0.000881858 0.002125268 0.000010914 -0.002057725 -0.000793594 0.000711605 0.000837519 -0.001091956 -0.000860828 0.001407462 0.000067446 0.000274583 -0.000959565 -0.000978901 -0.001354427 0.000511280 0.000919340 0.000960694 0.000437356 -0.000370092 -0.000905466 0.000954456 0.000674533 0.000202720 -0.000943632 -0.000986939 -0.000451870 -0.000169816 0.000624665 0.001351883 -0.001110357 -0.000406915 0.000788540 0.015334930 0.004849934 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1531.95339813160 -1531.95340316569 -0.000005034089 -1531.95340317519 -0.000000009500 -1531.95340322340 -0.000000048210 -1531.95340322390 -0.000000000495 -1531.95340322428 -0.000000000387 -1531.95340322439 -0.000000000105 -1531.95340322451 -0.000000000120 -1531.95340322 8 1.526298316587e+03 -9.417956914017e+03 3.448579450476e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 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) PT170201.600S Mon Oct 7 17:24:44 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.167437 -0.135185 -0.067738 -0.077111 -0.186921 0.163668 -0.346967 -0.230531 -0.005963 0.029844 -0.424313 -0.273214 -0.379172 -0.047467 0.350417 -0.198812 -0.282363 -0.047304 -0.924522 -0.066278 0.650589 0.904559 -0.111273 -0.004875 -0.435504 -0.393720 -0.150661 -0.314697 -0.139099 0.182704 0.171290 0.171271 0.180885 0.170635 0.187939 0.180035 0.435788 0.231695 0.221608 0.181853 0.192247 0.157196 0.156987 0.164952 0.163891 0.161075 -0.00000 -24.72740 -24.72647 -24.72274 -24.72163 -24.71856 -19.17766 -19.11909 -14.37623 -14.37304 -10.44640 -10.30554 -10.29277 -10.29067 -10.27795 -10.23534 -10.22849 -10.22159 -10.20853 -10.20625 -10.19004 -10.18767 -10.17841 -10.17753 -10.17747 -10.17687 -10.17669 -10.17592 -10.17004 -10.16709 -1.33178 -1.26709 -1.25287 -1.24510 -1.24063 -1.10670 -1.06964 -0.97499 -0.91212 -0.88565 -0.86559 -0.85576 -0.81453 -0.79682 -0.79033 -0.75112 -0.73371 -0.72085 -0.70813 -0.67437 -0.66064 -0.64940 -0.61956 -0.61119 -0.61091 -0.61014 -0.60038 -0.59676 -0.59493 -0.57528 -0.57217 -0.56105 -0.54608 -0.53365 -0.52507 -0.51455 -0.50537 -0.49250 -0.49116 -0.48825 -0.48373 -0.48202 -0.47898 -0.47082 -0.46993 -0.45795 -0.45486 -0.45270 -0.44887 -0.44476 -0.44236 -0.43853 -0.43365 -0.43168 -0.42873 -0.42335 -0.41537 -0.40643 -0.39518 -0.38896 -0.38674 -0.37422 -0.37406 -0.36304 -0.35918 -0.35126 -0.34363 -0.32563 -0.31217 -0.30297 -0.29852 -0.29195 -0.28166 -0.27699 -0.26359 -0.25397 -0.25136 -0.05747 -0.04883 -0.03546 -0.02316 -0.01830 -0.00281 0.00742 0.01383 0.01790 0.02098 0.02426 0.02961 0.03057 0.03575 0.03996 0.04093 0.04741 0.04860 0.05207 0.05354 0.06052 0.06252 0.06542 0.06957 0.07517 0.07580 0.07799 0.08156 0.08230 0.08856 0.09049 0.09298 0.09365 0.09916 0.10128 0.10374 0.10558 0.11046 0.11309 0.11747 0.11833 0.11999 0.12280 0.12532 0.12935 0.12976 0.13438 0.14039 0.14066 0.14500 0.14782 0.15029 0.15244 0.15701 0.15784 0.16126 0.16271 0.16489 0.16865 0.17126 0.17228 0.17573 0.17819 0.18112 0.18266 0.18383 0.18668 0.18848 0.19091 0.19430 0.19658 0.20079 0.20288 0.20565 0.20680 0.20796 0.21071 0.21228 0.21581 0.21763 0.22067 0.22281 0.22481 0.22620 0.22720 0.22856 0.23240 0.23356 0.23496 0.23762 0.23987 0.24224 0.24486 0.24686 0.24998 0.25192 0.25544 0.25822 0.26121 0.26318 0.26763 0.27153 0.27519 0.27764 0.28013 0.28334 0.28499 0.28777 0.28906 0.29339 0.29867 0.30187 0.30564 0.30763 0.31319 0.31449 0.31796 0.32221 0.32313 0.32450 0.32925 0.33356 0.33414 0.33923 0.34114 0.34342 0.34713 0.35238 0.35268 0.35745 0.36037 0.36211 0.36558 0.36743 0.36944 0.37039 0.37207 0.38155 0.38173 0.38294 0.38647 0.39007 0.39270 0.39510 0.39716 0.40973 0.41911 0.42312 0.42755 0.43016 0.43373 0.44428 0.44818 0.45814 0.45905 0.46927 0.47250 0.47726 0.48684 0.49246 0.49940 0.50448 0.50831 0.51163 0.51855 0.52172 0.52906 0.53057 0.53934 0.54165 0.54601 0.55121 0.55499 0.55743 0.56189 0.56472 0.57204 0.57500 0.57959 0.58764 0.58978 0.59250 0.59601 0.60259 0.61053 0.61383 0.61853 0.62218 0.62490 0.63368 0.64454 0.64851 0.65213 0.65791 0.66212 0.66691 0.67523 0.68169 0.68337 0.68732 0.69068 0.69145 0.69673 0.70205 0.70449 0.70571 0.70756 0.71252 0.71764 0.72005 0.72350 0.72712 0.72886 0.73572 0.74191 0.74406 0.74758 0.75159 0.75381 0.75643 0.76244 0.76644 0.77025 0.77655 0.78202 0.78551 0.78998 0.79768 0.79866 0.81637 0.82238 0.82992 0.84360 0.84708 0.84970 0.85348 0.86031 0.86295 0.86660 0.87762 0.87815 0.88579 0.90100 0.90648 0.91172 0.91837 0.93003 0.93900 0.94790 0.95687 0.96218 0.97181 0.98008 0.99353 0.99612 1.00234 1.00839 1.01509 1.02075 1.02463 1.03668 1.04123 1.04344 1.05189 1.05632 1.08158 1.08687 1.09074 1.09776 1.10812 1.11436 1.12396 1.13178 1.14431 1.15016 1.16099 1.16839 1.16905 1.17440 1.18955 1.19622 1.20664 1.21898 1.23132 1.24010 1.24494 1.26228 1.27726 1.28066 1.30448 1.30656 1.31645 1.32683 1.33436 1.35313 1.37145 1.37807 1.38564 1.39269 1.40299 1.41554 1.42451 1.42934 1.43447 1.44038 1.44229 1.44720 1.45269 1.45753 1.46800 1.47066 1.47619 1.48276 1.48691 1.49955 1.50458 1.50737 1.51482 1.52313 1.52531 1.52628 1.53006 1.53662 1.54296 1.54846 1.55844 1.56202 1.56799 1.57583 1.57698 1.58108 1.58693 1.59355 1.59733 1.60024 1.61175 1.61911 1.62178 1.63733 1.63901 1.64364 1.64683 1.65610 1.66314 1.66958 1.67262 1.68357 1.68855 1.69351 1.70164 1.71129 1.71940 1.72317 1.72785 1.73450 1.74509 1.74848 1.75824 1.77586 1.78421 1.78847 1.79200 1.80475 1.80873 1.81485 1.81691 1.82903 1.83404 1.84479 1.84802 1.85347 1.86209 1.86279 1.87764 1.88464 1.89765 1.89935 1.91811 1.92167 1.92445 1.92654 1.93346 1.94170 1.95155 1.95630 1.96202 1.96270 1.96838 1.97453 1.98779 1.99677 2.00062 2.01288 2.02103 2.02906 2.02920 2.04328 2.05256 2.06100 2.07059 2.08532 2.08811 2.09172 2.10315 2.11478 2.14072 2.15143 2.16086 2.17988 2.18793 2.19390 2.20646 2.22161 2.23204 2.24329 2.25357 2.26851 2.27897 2.28332 2.28933 2.29147 2.30574 2.31502 2.32536 2.33248 2.33832 2.34882 2.37766 2.39786 2.40850 2.42180 2.42826 2.43248 2.44621 2.45797 2.47541 2.48016 2.50642 2.52004 2.52402 2.54851 2.56415 2.58431 2.59299 2.61960 2.63120 2.63364 2.64358 2.65776 2.66822 2.67706 2.68561 2.68837 2.68955 2.69700 2.70765 2.71429 2.71969 2.75033 2.75789 2.76093 2.76966 2.77647 2.78542 2.79016 2.79632 2.80001 2.80908 2.81518 2.82230 2.82860 2.84384 2.85386 2.85705 2.86247 2.87010 2.88230 2.89001 2.89960 2.90732 2.92674 2.93175 2.93705 2.94152 2.94309 2.95475 2.96329 2.96742 2.97156 2.98522 3.00193 3.01337 3.02351 3.04221 3.05473 3.06828 3.08407 3.10387 3.11781 3.12937 3.14280 3.16567 3.17167 3.17681 3.18535 3.19149 3.24072 3.25686 3.30360 3.31116 3.31995 3.33706 3.36054 3.37827 3.40083 3.41870 3.46041 3.47558 3.49947 3.50743 3.53013 3.56290 3.56658 3.60715 3.62947 3.63379 3.63860 3.65442 3.70092 3.70916 3.74330 3.74612 3.74967 3.75690 3.76407 3.76693 3.77289 3.78441 3.79569 3.82974 3.83587 3.84229 3.86438 3.88175 3.90575 3.91347 3.93640 3.94064 3.94485 3.97692 3.99040 3.99252 3.99481 4.01253 4.03535 4.03912 4.08199 4.09412 4.12715 4.12761 4.15484 4.15733 4.16322 4.16480 4.17081 4.19147 4.23392 4.39391 4.41747 4.44195 4.53266 4.67749 4.71257 4.79748 4.84243 4.84862 4.85597 4.93030 4.93600 4.94174 5.05594 5.07722 5.10258 5.28539 5.47920 5.76389 5.83057 6.30373 6.33133 6.35545 6.36793 6.38300 6.39507 6.40978 6.42217 6.47770 6.49974 6.51656 6.67942 6.74764 6.74903 6.82543 23.46944 23.59124 23.66230 23.86099 23.87529 23.88049 23.89635 23.90379 23.91332 23.92925 23.94475 23.96102 23.99746 24.00375 24.03093 24.07222 24.08912 24.09380 24.15677 24.19407 35.56052 35.66213 49.92796 50.02671 66.76222 66.77293 66.77483 66.82356 66.82723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.177667 -0.132328 -0.079646 -0.078872 -0.189875 0.113771 -0.349508 -0.186797 -0.017260 0.117395 -0.457005 -0.274174 -0.415573 -0.113075 0.288006 -0.154219 -0.210110 0.013892 -0.921383 -0.063317 0.637191 0.984691 -0.103701 -0.016769 -0.453061 -0.500216 -0.311047 -0.224497 -0.094129 0.181693 0.172409 0.173119 0.179928 0.171218 0.191045 0.184095 0.461707 0.227107 0.228960 0.186122 0.196327 0.158429 0.159036 0.168058 0.165891 0.164137 -0.00000 1.41140707e+00 3.89423135e-01 2.33248654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5874 0.9898 0.5929 3.7684 -132.7385 -168.5558 -170.8199 -1.5780 0.2098 2.8518 24.6329 -11.1844 -13.4485 -1.5780 0.2098 2.8518 -148.4559 34.1966 -26.3418 16.5267 56.8297 -7.3888 27.1426 4.8069 15.1702 -14.2071 -8234.9322 -3383.8828 -2107.2845 115.9877 13.2376 87.6519 -83.1075 29.6040 -29.4800 -2271.7615 -1997.7173 -894.1177 -72.9447 35.1718 -33.6644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 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Gaussian 16 GINC-CIBELES08 APULGAR Optimization CONF228 water EM64L-G16RevC.01 132 C1[X(C20H17F5N2O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 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Optimization CONF228 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 44 45 46 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 1 2 3 4 5 6 6 7 8 9 9 9 10 10 10 10 11 11 11 12 12 13 13 14 15 15 16 16 17 18 19 19 19 20 20 22 22 23 24 25 25 26 26 27 27 28 28 29 17 21 21 21 23 8 13 18 14 14 18 37 11 12 13 30 12 31 32 33 34 35 36 15 16 17 20 21 23 19 22 38 39 24 40 25 26 24 41 27 42 28 43 29 44 29 45 46 1.347 1.3512 1.3588 1.3563 1.3466 1.3999 1.4499 1.2261 1.2859 1.3861 1.3728 1.0149 1.511 1.5101 1.4976 1.0849 1.5082 1.0843 1.0833 1.0844 1.0829 1.0939 1.0942 1.4894 1.4033 1.3871 1.3933 1.5063 1.3878 1.5249 1.5096 1.0931 1.094 1.3915 1.0811 1.4004 1.4004 1.3809 1.0824 1.3944 1.085 1.3945 1.085 1.3952 1.0843 1.395 1.0842 1.084 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 6 14 14 18 11 11 12 12 13 10 10 12 12 31 10 10 11 11 33 6 6 6 10 10 35 8 8 9 14 14 16 15 15 20 1 1 15 7 7 9 18 18 18 22 22 38 16 16 24 2 2 2 3 3 4 19 19 25 5 5 17 20 20 23 22 22 27 22 22 28 25 25 29 26 26 29 27 27 28 6 8 9 9 9 10 10 10 10 10 11 11 11 11 11 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 13 14 18 37 37 13 30 13 30 30 31 32 31 32 32 33 34 33 34 34 10 35 36 35 36 36 9 15 15 16 17 17 20 21 21 15 23 23 9 19 19 22 38 39 38 39 39 24 40 40 3 4 16 4 16 16 25 26 26 17 24 24 23 41 41 27 42 42 28 43 43 29 44 44 29 45 45 28 46 46 111.0684 110.7779 128.6197 114.2295 117.0543 118.6723 116.6734 119.131 116.7181 114.8654 117.546 117.4456 117.9109 118.3344 114.79 117.2381 117.6248 117.861 118.4315 114.815 106.7043 108.6026 108.7953 111.9566 111.3176 109.3517 122.0687 116.3252 121.5492 123.9296 118.163 117.8847 120.6386 120.3699 118.9914 119.7638 118.9324 121.3033 123.3843 121.129 115.4857 116.5359 105.4536 105.3911 111.0679 110.9335 106.8329 120.5553 120.1216 119.3219 106.2501 106.5877 112.1866 106.3357 112.5202 112.4905 120.4341 120.6628 118.8311 118.5463 120.6333 120.8204 118.7952 121.6087 119.5959 120.6255 119.3753 119.9975 120.6245 119.384 119.9893 120.0938 119.8114 120.0944 120.0945 119.8113 120.0938 119.7297 120.1485 120.1217 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 13 8 8 8 6 6 18 18 37 37 14 14 37 37 13 13 30 30 13 13 30 30 11 11 11 12 12 12 30 30 30 31 31 32 32 8 8 9 9 14 14 17 17 14 14 16 16 15 15 21 21 15 15 15 20 20 20 1 1 15 15 7 7 7 9 9 9 18 18 38 38 39 39 16 16 40 40 19 19 26 26 19 19 25 25 5 5 17 17 22 22 42 42 22 22 43 43 25 25 44 44 26 26 45 45 6 6 6 6 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 22 22 22 22 23 23 23 23 25 25 25 25 26 26 26 26 27 27 27 27 28 28 28 28 8 13 13 13 14 14 14 14 14 14 18 18 18 18 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 12 12 12 12 15 15 15 15 16 16 16 16 17 17 17 17 20 20 20 20 21 21 21 21 21 21 23 23 23 23 19 19 19 19 19 19 22 22 22 22 22 22 24 24 24 24 25 25 25 25 26 26 26 26 24 24 24 24 27 27 27 27 28 28 28 28 29 29 29 29 29 29 29 29 14 10 35 36 9 15 8 15 8 15 7 19 7 19 31 32 31 32 33 34 33 34 6 35 36 6 35 36 6 35 36 33 34 33 34 16 17 16 17 20 21 20 21 1 23 1 23 24 40 24 40 2 3 4 2 3 4 5 24 5 24 22 38 39 22 38 39 25 26 25 26 25 26 23 41 23 41 27 42 27 42 28 43 28 43 20 41 20 41 29 44 29 44 29 45 29 45 28 46 28 46 27 46 27 46 -174.2604 -177.3158 -56.4582 62.481 2.5171 179.8132 -171.8452 10.9987 4.4363 -172.7197 -0.9057 179.4522 -177.098 3.2599 0.9468 -142.545 145.1458 1.654 -0.0974 143.24 -145.1254 -1.7881 -147.8063 93.5027 -29.2384 -78.2748 163.0342 40.293 67.3723 -51.3187 -174.0598 0.3306 -145.3611 145.8894 0.1976 78.159 -100.068 -104.5297 77.2432 -177.6295 2.2741 0.6022 -179.4943 -2.3759 177.8785 179.2884 -0.4572 -0.3687 -179.9768 179.7265 0.1184 160.3571 -79.891 40.1892 -19.7378 100.0141 -139.9057 0.361 -179.6752 -179.8913 0.0725 175.5584 51.853 -60.9598 -4.7907 -128.4961 118.6911 -86.5501 90.3289 34.216 -148.905 152.8763 -30.2447 -0.0281 -179.8551 179.5831 -0.2439 176.7775 -2.7497 -0.158 -179.6853 -176.6583 2.8068 0.27 179.7351 -179.8602 -0.0297 0.1768 -179.9927 -0.1158 -179.8921 179.4085 -0.3678 -0.1084 179.6731 -179.5702 0.2112 0.28 -179.5657 -179.9443 0.21 -0.1687 179.677 -179.9496 -0.1039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00078 0.00282 0.00332 0.00417 0.00448 0.00630 0.00730 0.00984 0.01125 0.01527 0.01656 0.01712 0.01723 0.01743 0.01757 0.01796 0.01835 0.01890 0.02022 0.02095 0.02134 0.02226 0.02375 0.02484 0.02586 0.02712 0.02735 0.02877 0.02905 0.02929 0.03069 0.03138 0.03186 0.03192 0.03299 0.03976 0.04518 0.04629 0.04731 0.05721 0.05788 0.06105 0.06186 0.06969 0.08595 0.08680 0.09637 0.10674 0.10707 0.11312 0.11350 0.11776 0.12107 0.12136 0.12331 0.12447 0.12540 0.12631 0.13183 0.14943 0.16365 0.16536 0.16990 0.17618 0.17905 0.18373 0.18608 0.19148 0.19335 0.19357 0.19765 0.20687 0.21211 0.21671 0.21852 0.21922 0.22632 0.23378 0.23636 0.23866 0.24260 0.25159 0.26212 0.26703 0.27341 0.27855 0.28371 0.29249 0.31034 0.31546 0.32466 0.32743 0.32799 0.33330 0.33433 0.33998 0.34680 0.35082 0.35148 0.35250 0.35290 0.35371 0.35554 0.35580 0.35609 0.35628 0.35634 0.35817 0.35843 0.36442 0.37158 0.37276 0.39356 0.40445 0.40705 0.40754 0.41323 0.44820 0.45142 0.45969 0.46072 0.46482 0.46727 0.47830 0.49432 0.49721 0.50071 0.50960 0.52388 0.69071 0.75955 1.23178 Angle between quadratic step and forces= 81.34 degrees. 1 2 3 0.00135603 0.00000163 0.00000000 0.00000045 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 2.54541 2.55335 2.56783 2.56307 2.54472 2.64549 2.73997 2.31694 2.43003 2.61929 2.59419 1.91797 2.85536 2.85374 2.83002 2.05007 2.85005 2.04906 2.04723 2.04929 2.04639 2.06711 2.06768 2.81464 2.65192 2.62119 2.63304 2.84657 2.62255 2.88159 2.85264 2.06571 2.06733 2.62960 2.04307 2.64636 2.64639 2.60944 2.04547 2.63497 2.05044 2.63515 2.05044 2.63661 2.04894 2.63623 2.04882 2.04842 1.93851 1.93344 2.24484 1.99368 2.04298 2.07122 2.03634 2.07923 2.03711 2.00478 2.05157 2.04981 2.05793 2.06533 2.00346 2.04619 2.05294 2.05706 2.06702 2.00390 1.86234 1.89547 1.89884 1.95401 1.94286 1.90855 2.13050 2.03026 2.12143 2.16298 2.06233 2.05748 2.10554 2.10085 2.07679 2.09027 2.07576 2.11714 2.15346 2.11410 2.01561 2.03393 1.84051 1.83942 1.93850 1.93615 1.86459 2.10409 2.09652 2.08256 1.85441 1.86031 1.95803 1.85591 1.96385 1.96333 2.10197 2.10596 2.07399 2.06902 2.10545 2.10871 2.07337 2.12247 2.08734 2.10531 2.08349 2.09435 2.10529 2.08364 2.09421 2.09603 2.09110 2.09604 2.09605 2.09110 2.09603 2.08968 2.09699 2.09652 -3.04142 -3.09474 -0.98538 1.09050 0.04393 3.13833 -2.99926 0.19196 0.07743 -3.01453 -0.01581 3.13203 -3.09094 0.05690 0.01653 -2.48788 2.53327 0.02887 -0.00170 2.50001 -2.53292 -0.03121 -2.57971 1.63193 -0.51031 -1.36615 2.84548 0.70325 1.17587 -0.89568 -3.03792 0.00577 -2.53703 2.54625 0.00345 1.36413 -1.74652 -1.82439 1.34815 -3.10022 0.03969 0.01051 -3.13277 -0.04147 3.10457 3.12917 -0.00798 -0.00644 -3.14119 3.13682 0.00207 2.79876 -1.39436 0.70143 -0.34449 1.74558 -2.44182 0.00630 -3.13592 -3.13969 0.00127 3.06407 0.90501 -1.06395 -0.08361 -2.24268 2.07155 -1.51058 1.57654 0.59718 -2.59888 2.66820 -0.52787 -0.00049 -3.13906 3.13432 -0.00426 3.08535 -0.04799 -0.00276 -3.13610 -3.08327 0.04899 0.00471 3.13697 -3.13915 -0.00052 0.00309 -3.14146 -0.00202 -3.13971 3.13127 -0.00642 -0.00189 3.13589 -3.13409 0.00369 0.00489 -3.13401 -3.14062 0.00367 -0.00294 3.13595 -3.14071 -0.00181 0.00001 0.00001 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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-0.00272 -3.13608 -3.08329 0.04898 0.00466 3.13693 -3.13917 -0.00055 0.00315 -3.14141 -0.00202 -3.13971 3.13129 -0.00640 -0.00186 3.13593 -3.13407 0.00373 0.00487 -3.13402 -3.14064 0.00366 -0.00294 3.13594 -3.14072 -0.00184 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.005702 0.001356 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.031992e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 769 A 740 A 740 1180 769 106 106 2911.1596767140 46 46 46 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 -0.0499777357 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.959605 0.000000 5.413487 2.167870 0.000000 5.079834 2.170630 2.173193 0.000000 2.682942 6.241631 6.271002 6.269284 0.000000 4.365501 5.708005 4.140127 3.934150 6.708305 0.000000 3.509304 4.685250 5.071039 3.415081 4.848423 4.745673 0.000000 3.461320 4.727400 3.192260 3.279128 5.517995 1.399933 4.185717 0.000000 3.206901 4.997892 4.382240 3.137478 5.464687 2.522621 2.289121 2.338253 0.000000 6.469074 7.683271 5.900107 5.913541 8.888579 2.365020 6.939575 3.631701 4.666766 0.000000 7.435887 9.074282 7.186172 7.384237 9.850715 3.710544 8.296702 4.869537 6.007757 1.510992 0.000000 6.620995 8.800610 7.126412 6.927876 9.192092 3.153396 7.296538 4.437439 5.040941 1.510134 1.508184 0.000000 5.361686 6.583765 4.705985 5.011576 7.612697 1.449931 6.176493 2.349781 3.965569 1.497584 2.587908 2.593288 0.000000 2.762958 4.297579 3.349604 2.765192 4.816256 2.211476 2.913192 1.285919 1.386070 4.575870 5.880282 5.197599 3.487824 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0.2306048 0.1087632 0.1010155 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= 740 RedAO= T EigKep= 1.22D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 7.08D-07 NBFU= 737 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= 763 763 763 763 763 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.95340322441 -1531.95340322 1 1.526298317149e+03 -9.417956908593e+03 3.448579444489e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14290 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 740000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 6.69D-14 1.00D-09 XBig12= 2.94D+02 5.79D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 6.69D-14 1.00D-09 XBig12= 4.85D+01 1.10D+00. 138 vectors produced by pass 2 Test12= 6.69D-14 1.00D-09 XBig12= 5.18D-01 5.38D-02. 138 vectors produced by pass 3 Test12= 6.69D-14 1.00D-09 XBig12= 4.65D-03 5.39D-03. 138 vectors produced by pass 4 Test12= 6.69D-14 1.00D-09 XBig12= 1.46D-05 3.19D-04. 133 vectors produced by pass 5 Test12= 6.69D-14 1.00D-09 XBig12= 2.88D-08 1.32D-05. 62 vectors produced by pass 6 Test12= 6.69D-14 1.00D-09 XBig12= 4.27D-11 3.68D-07. 3 vectors produced by pass 7 Test12= 6.69D-14 1.00D-09 XBig12= 5.88D-14 1.37D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 888 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 367.75 Bohr**3. 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6.49974 6.51656 6.67942 6.74764 6.74903 6.82543 23.46944 23.59124 23.66230 23.86099 23.87529 23.88049 23.89635 23.90379 23.91332 23.92925 23.94475 23.96102 23.99746 24.00375 24.03093 24.07222 24.08912 24.09380 24.15677 24.19407 35.56052 35.66213 49.92796 50.02671 66.76222 66.77293 66.77483 66.82356 66.82723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.177667 -0.132328 -0.079646 -0.078872 -0.189875 0.113771 -0.349508 -0.186796 -0.017261 0.117395 -0.457005 -0.274174 -0.415573 -0.113076 0.288007 -0.154219 -0.210110 0.013892 -0.921383 -0.063317 0.637191 0.984691 -0.103701 -0.016769 -0.453061 -0.500216 -0.311047 -0.224497 -0.094129 0.181693 0.172409 0.173119 0.179928 0.171218 0.191045 0.184095 0.461707 0.227107 0.228960 0.186122 0.196327 0.158429 0.159036 0.168058 0.165891 0.164137 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C -0.177667 -0.132328 -0.079646 -0.078872 -0.189875 0.113771 -0.349508 -0.186796 0.444446 0.299088 -0.111477 0.076972 -0.040433 -0.113076 0.288007 -0.154219 -0.210110 0.013892 -0.465316 0.122805 0.637191 0.984691 -0.103701 0.179558 -0.294631 -0.341180 -0.142988 -0.058606 0.070008 0.00000 1.41140710e+00 3.89424983e-01 2.33249440e-01 4.27111585e+02 4.95913282e+01 3.33393788e+02 1.07087797e+01 -1.80335202e+01 3.42759169e+02 -0.8328 -0.0005 -0.0001 0.0003 4.7727 7.1343 13.4893 20.0580 29.4381 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.9178 19.8057 29.3986 31.8817 46.2014 49.6379 53.8653 57.7688 62.4335 67.3201 78.2268 83.0763 121.0150 139.6135 149.6345 166.0128 173.8040 217.4913 226.7533 247.7584 289.8532 295.9682 309.2888 328.1203 337.4469 341.9800 354.2807 375.0144 384.7781 415.3606 420.6683 436.6444 480.1168 493.6918 501.5178 529.6593 563.7366 574.4441 588.0579 611.0966 620.8874 633.0667 638.6679 648.9334 656.2918 679.2135 712.6553 713.6385 732.9233 755.9295 774.3617 779.9368 788.0972 818.2477 835.2180 839.8127 851.3619 864.2698 896.9738 906.3091 931.5731 938.6466 943.2338 951.1448 971.6212 974.8863 997.1448 999.0544 1013.9626 1015.5653 1020.9368 1041.1116 1047.7075 1050.9669 1058.5283 1075.7347 1079.1047 1100.7671 1126.3065 1131.4675 1170.1240 1177.4411 1183.9225 1189.6957 1195.1671 1197.1465 1211.0025 1216.8539 1222.5746 1232.3665 1281.4626 1285.6868 1312.3444 1331.5589 1333.8926 1335.5280 1355.8651 1364.1792 1367.5694 1431.9843 1438.7289 1456.2806 1477.0078 1483.6891 1493.9451 1497.5699 1508.6870 1520.7663 1528.5256 1618.0870 1626.6055 1638.4137 1653.7712 1663.3197 1686.8472 3030.6407 3053.6882 3080.4297 3096.1001 3118.2962 3123.3415 3147.8144 3163.4072 3165.3375 3175.0192 3182.6619 3193.2779 3201.6633 3209.7333 3214.5411 3224.2794 3534.9098 6.6445 6.5115 2.6730 4.7205 8.9901 4.2522 8.2814 6.7064 4.7660 5.5902 5.7703 9.2950 5.5570 5.9088 7.8756 4.9737 5.7867 7.1305 8.5265 4.9282 17.2670 9.4873 5.5493 8.2425 9.5234 2.0505 6.6592 9.7697 3.9385 2.8398 5.5194 4.5467 4.5934 5.3578 5.0235 7.7491 2.8947 8.9423 5.6671 6.7555 5.2934 6.4049 6.2711 3.2107 1.5411 4.5080 8.5496 1.6379 8.8367 7.2102 3.3380 1.3984 2.2482 2.1832 1.4202 1.5087 4.0512 1.2513 8.2053 3.4629 2.2514 2.0746 1.5700 2.5442 1.5624 3.8042 5.9426 1.3932 2.0121 2.3498 2.7102 1.3722 2.1821 10.9332 2.6170 1.6403 6.5357 1.5862 1.1471 3.4159 5.3931 1.1032 1.3986 1.6731 1.9351 1.1405 1.2425 1.7150 2.4076 2.5311 1.2191 2.2442 6.0754 1.5597 10.7753 4.7086 1.2731 2.7375 1.7904 1.4520 1.1242 1.0906 2.1703 6.0769 1.4762 1.1628 1.9003 2.2494 3.4770 5.5589 8.5920 5.7581 9.3874 9.9219 6.3955 1.0559 1.0609 1.1098 1.1022 1.0511 1.0586 1.0904 1.0872 1.0885 1.0911 1.0947 1.0984 1.1196 1.0916 1.1163 1.0951 1.0760 0.0007 0.0015 0.0014 0.0028 0.0113 0.0062 0.0142 0.0132 0.0109 0.0149 0.0208 0.0378 0.0479 0.0679 0.1039 0.0808 0.1030 0.1987 0.2583 0.1782 0.8547 0.4896 0.3128 0.5228 0.6389 0.1413 0.4925 0.8095 0.3436 0.2887 0.5755 0.5107 0.6239 0.7694 0.7444 1.2808 0.5420 1.7386 1.1547 1.4864 1.2023 1.5124 1.5071 0.7966 0.3911 1.2253 2.5583 0.4915 2.7968 2.4275 1.1793 0.5012 0.8227 0.8612 0.5837 0.6269 1.7300 0.5507 3.8896 1.6759 1.1512 1.0769 0.8230 1.3561 0.8690 2.1302 3.4813 0.8193 1.2188 1.4279 1.6643 0.8763 1.4113 7.1150 1.7277 1.1184 4.4841 1.1324 0.8574 2.5766 4.3507 0.9011 1.1550 1.3952 1.6285 0.9630 1.0736 1.4962 2.1203 2.2648 1.1795 2.1857 6.1648 1.6294 11.2959 4.9482 1.3790 3.0016 1.9728 1.7543 1.3711 1.3627 2.7895 7.8817 1.9412 1.5365 2.5484 3.0651 4.7863 8.5751 13.3939 9.1070 15.1268 16.1732 10.7220 5.7142 5.8289 6.2047 6.2247 6.0217 6.0846 6.3658 6.4101 6.4258 6.4805 6.5332 6.5993 6.7618 6.6257 6.7961 6.7079 7.9214 0.2737 0.2715 1.2602 2.1495 1.8699 0.8131 1.3269 17.0613 0.1709 0.7284 0.3723 1.5713 6.2757 1.0342 2.9966 3.1624 2.2749 7.2227 0.9020 1.5898 0.7526 7.1279 1.8273 3.4217 0.5017 4.3027 3.6262 5.5817 10.7573 0.0225 2.6140 18.1562 1.5266 27.0972 14.1255 1.4416 31.3958 6.7969 23.5785 19.7347 17.1936 0.0725 34.5950 10.4245 94.5669 95.4708 24.0444 102.6132 37.3981 6.0471 13.7549 13.2831 21.5459 9.5749 21.8496 98.8467 22.2353 0.0627 150.3941 66.4783 16.2503 175.0487 30.2053 10.8007 35.1633 64.5398 424.4311 5.5078 20.2075 1.5818 102.1915 11.5946 10.7873 446.0130 107.9050 9.9120 454.3507 21.6181 0.8363 135.9031 63.3760 0.0078 0.8018 2.3484 112.5130 1.4227 5.2481 1.8797 0.0399 185.4698 8.7061 87.6132 660.6238 19.9253 7.5206 0.4004 0.0811 262.4364 159.3169 85.8025 16.6779 8.0921 7.4148 310.4203 10.3775 54.0711 449.8583 23.7591 41.2941 1.4668 28.3454 48.4406 374.0972 364.1691 538.5100 75.2640 20.3414 45.7110 2.3525 32.3957 13.0821 20.4057 6.7611 2.9971 10.1643 39.5990 15.7366 1.1365 2.3849 26.5373 2.8239 303.0614 0.07 -0.08 -0.06 -0.09 0.10 0.05 -0.07 0.08 0.06 -0.07 0.10 -0.02 0.08 -0.11 -0.00 -0.01 0.03 -0.09 0.00 0.03 -0.10 -0.00 0.01 -0.06 0.00 0.01 -0.06 -0.01 0.05 -0.12 -0.01 0.05 -0.13 0.01 0.05 -0.14 -0.01 0.03 -0.09 0.00 0.01 -0.05 0.01 -0.00 -0.02 -0.02 0.03 0.02 0.04 -0.05 -0.03 0.00 0.02 -0.07 -0.00 0.01 -0.06 -0.01 0.01 0.05 -0.06 0.08 0.03 0.01 -0.03 0.05 0.05 -0.06 0.01 0.02 -0.03 0.05 0.10 -0.02 0.10 -0.08 -0.08 0.09 0.11 -0.06 0.20 -0.07 -0.12 0.19 0.03 -0.11 0.25 -0.03 0.06 -0.12 0.00 0.04 -0.12 -0.02 0.06 -0.14 0.03 0.04 -0.13 0.01 0.06 -0.16 -0.03 0.03 -0.07 0.01 0.02 -0.08 0.00 0.01 -0.05 0.05 0.06 -0.09 -0.06 -0.02 -0.11 -0.04 0.04 0.09 0.03 -0.04 0.07 0.16 0.02 0.07 -0.15 -0.09 0.05 0.18 -0.05 0.25 -0.13 -0.16 0.23 0.04 -0.14 0.32 0.10 0.12 0.01 -0.10 -0.13 -0.02 -0.09 -0.07 -0.11 -0.08 -0.08 -0.06 0.11 0.12 0.11 -0.00 0.05 -0.07 -0.00 0.04 -0.05 0.00 0.03 -0.05 0.01 0.05 -0.12 0.01 0.01 0.14 -0.02 -0.09 0.26 -0.04 -0.10 0.11 0.00 0.00 0.08 0.01 0.04 -0.07 0.01 0.02 -0.03 -0.03 -0.04 -0.02 0.06 0.07 0.01 0.00 0.04 -0.09 -0.00 0.05 -0.14 -0.02 -0.04 0.04 -0.07 -0.08 -0.05 0.00 0.02 -0.07 0.07 0.07 0.07 0.03 0.01 0.08 0.07 0.03 -0.03 -0.05 -0.02 -0.04 0.07 0.00 0.04 -0.04 -0.05 0.03 0.02 -0.04 0.07 0.06 0.11 0.14 -0.05 -0.16 0.29 0.01 -0.06 0.34 -0.09 -0.18 0.04 -0.03 -0.07 0.09 0.04 0.07 0.13 -0.04 -0.10 0.09 0.01 0.06 -0.14 0.01 0.12 -0.17 -0.03 0.00 -0.20 -0.05 -0.09 0.05 0.04 0.01 0.12 0.11 0.07 -0.05 -0.10 -0.03 -0.07 0.12 0.01 0.07 -0.08 -0.09 0.05 0.03 -0.07 0.12 0.02 -0.02 -0.01 -0.01 0.02 0.01 0.02 -0.01 0.00 -0.02 -0.02 -0.01 0.02 0.01 0.02 0.02 -0.05 -0.01 -0.00 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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 18.99840 18.99840 18.99840 18.99840 18.99840 15.99491 15.99491 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 412.12102 0.99989 0.01278 0.00744 -0.01352 0.99379 0.11043 -0.00599 -0.11052 0.99386 asymmetric 1 0.01107 0.00522 0.00485 0.23060 0.10876 0.10102 890538.2 18.59 28.50 42.30 45.87 66.47 71.42 77.50 83.12 89.83 96.86 112.55 119.53 174.11 200.87 215.29 238.86 250.07 312.92 326.25 356.47 417.03 425.83 445.00 472.09 485.51 492.03 509.73 539.56 553.61 597.61 605.25 628.23 690.78 710.31 721.57 762.06 811.09 826.50 846.08 879.23 893.32 910.84 918.90 933.67 944.26 977.24 1025.35 1026.77 1054.51 1087.61 1114.13 1122.16 1133.90 1177.28 1201.69 1208.30 1224.92 1243.49 1290.55 1303.98 1340.33 1350.50 1357.10 1368.49 1397.95 1402.64 1434.67 1437.42 1458.87 1461.17 1468.90 1497.93 1507.42 1512.11 1522.99 1547.74 1552.59 1583.76 1620.50 1627.93 1683.55 1694.08 1703.40 1711.71 1719.58 1722.43 1742.36 1750.78 1759.01 1773.10 1843.74 1849.82 1888.17 1915.82 1919.17 1921.53 1950.79 1962.75 1967.63 2060.31 2070.01 2095.26 2125.08 2134.70 2149.45 2154.67 2170.66 2188.04 2199.21 2328.07 2340.32 2357.31 2379.41 2393.15 2427.00 4360.42 4393.58 4432.05 4454.60 4486.53 4493.79 4529.00 4551.44 4554.21 4568.14 4579.14 4594.41 4606.48 4618.09 4625.01 4639.02 5085.95 0.339188 0.365611 0.366555 0.278024 -1531.614215 -1531.587792 -1531.586848 -1531.675379 229.425 98.651 186.329 0.000 0.000 0.000 0.889 2.981 43.939 0.889 2.981 36.093 227.647 92.690 106.297 1 0.593 1.987 7.502 2 0.593 1.986 6.654 3 0.593 1.984 5.870 4 0.594 1.983 5.709 5 0.595 1.979 4.974 6 0.595 1.978 4.832 7 0.596 1.976 4.670 8 0.596 1.974 4.532 9 0.597 1.972 4.379 10 0.598 1.970 4.230 11 0.600 1.964 3.935 12 0.600 1.961 3.817 13 0.609 1.932 3.084 14 0.615 1.914 2.809 15 0.618 1.903 2.677 16 0.624 1.884 2.480 17 0.627 1.875 2.394 18 0.646 1.814 1.980 19 0.650 1.800 1.905 20 0.661 1.766 1.746 21 0.686 1.693 1.475 22 0.690 1.681 1.440 23 0.699 1.656 1.366 24 0.711 1.619 1.269 25 0.718 1.601 1.224 26 0.721 1.592 1.203 27 0.730 1.566 1.147 28 0.746 1.523 1.059 29 0.754 1.503 1.020 30 0.779 1.437 0.908 31 0.783 1.425 0.890 32 0.797 1.390 0.837 33 0.836 1.294 0.710 34 0.849 1.264 0.674 35 0.857 1.247 0.654 36 0.885 1.184 0.588 37 0.920 1.110 0.516 38 0.931 1.087 0.496 39 0.945 1.057 0.471 40 0.970 1.008 0.431 0.135936e+29 28.133334 64.779396 0.239742e+13 12.379745 28.505415 0.100000e+01 0.000000 0.000000 0.328845e+09 8.516991 19.611097 0.172424e+08 7.236599 16.662884 Optimization CONF228 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.5874 0.9898 0.5929 3.7684 -132.7384 -168.5558 -170.8199 -1.5780 0.2098 2.8518 24.6329 -11.1844 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Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H17F5N2O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Solvent=Water) guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Sol 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 CONF228 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 44 45 46 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 769 A 740 A 740 1180 769 106 106 2911.1596767140 46 46 46 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 -0.0499777357 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.959605 0.000000 5.413487 2.167870 0.000000 5.079834 2.170630 2.173193 0.000000 2.682942 6.241631 6.271002 6.269284 0.000000 4.365501 5.708005 4.140127 3.934150 6.708305 0.000000 3.509304 4.685250 5.071039 3.415081 4.848423 4.745673 0.000000 3.461320 4.727400 3.192260 3.279128 5.517995 1.399933 4.185717 0.000000 3.206901 4.997892 4.382240 3.137478 5.464687 2.522621 2.289121 2.338253 0.000000 6.469074 7.683271 5.900107 5.913541 8.888579 2.365020 6.939575 3.631701 4.666766 0.000000 7.435887 9.074282 7.186172 7.384237 9.850715 3.710544 8.296702 4.869537 6.007757 1.510992 0.000000 6.620995 8.800610 7.126412 6.927876 9.192092 3.153396 7.296538 4.437439 5.040941 1.510134 1.508184 0.000000 5.361686 6.583765 4.705985 5.011576 7.612697 1.449931 6.176493 2.349781 3.965569 1.497584 2.587908 2.593288 0.000000 2.762958 4.297579 3.349604 2.765192 4.816256 2.211476 2.913192 1.285919 1.386070 4.575870 5.880282 5.197599 3.487824 0.000000 2.365013 3.649130 3.161530 2.862976 3.630570 3.599792 2.832754 2.360248 2.509984 5.944027 7.192496 6.598509 4.707938 1.489444 0.000000 3.627897 2.373168 2.383995 2.381540 4.111253 4.456580 3.404606 3.196266 3.525480 6.723427 8.027076 7.587030 5.456687 2.553657 1.403334 0.000000 1.346971 4.743304 4.405720 4.201384 2.350620 4.452907 3.197114 3.268697 3.238189 6.728826 7.833761 7.159991 5.487186 2.468320 1.387071 2.390412 0.000000 3.569451 5.164598 5.113234 3.451835 5.489029 3.874352 1.226071 3.634705 1.372784 5.918705 7.260104 6.186130 5.321620 2.486152 3.036854 3.864627 3.552016 0.000000 4.749746 6.441766 6.415822 4.598872 6.765818 4.610554 2.400318 4.767638 2.451780 6.243134 7.512782 6.266126 5.995321 3.797906 4.544208 5.365795 4.972958 1.524872 0.000000 4.109016 2.725173 3.300661 3.561622 3.626052 5.773219 4.170402 4.450053 4.752619 8.031130 9.279507 8.869551 6.703775 3.820573 2.429757 1.393346 2.762301 4.894284 6.390146 0.000000 4.889574 1.351177 1.358835 1.356316 5.617467 4.394291 3.966061 3.377834 3.825185 6.447807 7.829764 7.516558 5.305873 2.997381 2.525055 1.506341 3.780922 4.233856 5.582050 2.499003 0.000000 5.405269 7.213254 6.804304 5.155137 7.744007 4.178116 3.711908 4.772913 2.794280 5.302431 6.471226 5.151690 5.388580 4.146240 5.260123 6.174904 5.787441 2.580840 1.509550 7.354314 6.227467 0.000000 2.355624 4.925642 4.959009 4.961731 1.346608 5.766988 3.999038 4.499684 4.539608 8.032182 9.109878 8.503987 6.725764 3.760932 2.418726 2.765011 1.387792 4.647193 6.059555 2.386252 4.271071 7.027473 0.000000 3.624539 4.104881 4.524517 4.721274 2.369615 6.338362 4.437219 4.994072 5.176771 8.621960 9.776428 9.285891 7.268290 4.303458 2.815951 2.418489 2.407572 5.234425 6.702846 1.391525 3.787257 7.737477 1.380857 0.000000 6.404146 7.193461 6.720084 5.058583 8.728624 4.237141 4.490964 5.031367 3.402724 4.991450 6.208691 5.032512 5.301688 4.610910 5.831784 6.552255 6.610508 3.395844 2.526162 7.822425 6.277705 1.400395 7.865977 8.416782 0.000000 5.411369 8.226232 7.587831 6.185271 7.912228 4.347610 4.563593 5.074071 3.388480 5.153418 6.073210 4.619546 5.370666 4.615665 5.784387 6.897565 6.088795 3.430748 2.529049 8.053701 7.125703 1.400409 7.368944 8.268905 2.411158 0.000000 7.259094 8.174709 7.424980 6.010042 9.731620 4.463366 5.779516 5.546174 4.352226 4.508274 5.519974 4.373214 5.203117 5.416343 6.778381 7.545601 7.566673 4.624197 3.810509 8.873785 7.198538 2.427927 8.886455 9.484896 1.394365 2.786170 0.000000 6.398203 9.096243 8.217618 6.984453 9.004764 4.566368 5.835611 5.583026 4.339804 4.684928 5.364862 3.888285 5.271185 5.418781 6.736147 7.846165 7.113642 4.649255 3.812467 9.077148 7.948104 2.428012 8.447993 9.352516 2.786209 1.394463 2.413143 0.000000 7.257233 9.074308 8.143494 6.908889 9.857647 4.621848 6.354291 5.803678 4.752048 4.337737 5.054669 3.741011 5.185470 5.778766 7.186171 8.140386 7.792354 5.142909 4.315708 9.453344 7.982046 2.807355 9.150690 9.914555 2.417003 2.416924 1.395232 1.395033 0.000000 7.044193 7.535449 5.858799 5.702626 9.437013 2.732201 6.997642 4.017581 4.811063 1.084852 2.220742 2.220483 2.187684 4.849462 6.243039 6.882422 7.181373 5.963833 6.181920 8.237018 6.390450 5.188046 8.484228 8.964147 4.600421 5.248410 4.027391 4.752751 4.112135 0.000000 7.363919 9.287048 7.305032 7.753786 9.657262 4.030634 8.658543 4.973002 6.389285 2.230295 1.084313 2.231895 2.753709 6.072990 7.259168 8.105355 7.785968 7.695506 8.091870 9.271726 8.025982 7.162181 8.991696 9.680869 7.041237 6.703889 6.460694 6.088733 5.953535 3.104964 0.000000 8.474010 9.754064 7.871593 8.048502 10.896496 4.578858 9.121594 5.785302 6.844953 2.228381 1.083346 2.235889 3.478941 6.784482 8.124093 8.889200 8.836686 8.054526 8.201168 10.167880 8.562301 7.061529 10.118723 10.737053 6.625825 6.696425 5.763317 5.842462 5.318833 2.497477 1.826049 0.000000 5.917093 8.830046 7.200910 7.008721 8.497283 3.132772 6.987124 4.237386 4.786325 2.226112 2.231431 1.084437 2.757046 4.917047 6.239001 7.356747 6.607210 5.917306 6.058517 8.568808 7.502888 5.061375 7.932122 8.830838 5.238209 4.350765 4.769948 3.770760 4.014764 3.102068 2.522543 3.120714 0.000000 7.247885 9.324531 7.781425 7.336195 9.880600 3.813370 7.548525 5.168512 5.375239 2.229286 2.236620 1.082903 3.486768 5.772035 7.227021 8.214419 7.816208 6.371304 6.194626 9.533413 8.078004 4.906617 9.188877 9.978070 4.655926 4.323739 3.761351 3.339124 2.976655 2.500203 3.119944 2.537939 1.826033 0.000000 5.854852 6.148385 4.125429 4.797560 7.862571 2.076233 6.544311 2.566025 4.474514 2.159707 3.142646 3.508297 1.093869 3.786054 4.827547 5.312355 5.746551 5.809459 6.609812 6.521216 4.958576 6.113283 6.876637 7.226398 5.895181 6.271042 5.844460 6.221500 6.009175 2.516442 3.226867 3.853635 3.800577 4.353702 0.000000 5.088189 7.105000 5.199443 5.682241 7.294572 2.078893 6.527187 2.616364 4.366813 2.152059 2.702653 2.765400 1.094170 3.764935 4.830610 5.699935 5.364600 5.728405 6.464309 6.831783 5.797560 5.917052 6.552793 7.213873 6.037568 5.701940 5.956258 5.613152 5.742696 3.087599 2.468101 3.726615 2.576747 3.803328 1.785208 0.000000 3.864443 5.729447 4.881656 3.720045 6.309885 2.086360 3.163683 2.491966 1.014949 3.903122 5.223462 4.159918 3.471328 2.026322 3.385949 4.399077 4.092458 2.045019 2.535787 5.680101 4.526362 2.284243 5.441966 6.126448 2.764150 2.725188 3.500487 3.468303 3.801989 4.023703 5.707525 6.015332 3.980830 4.405103 4.128718 3.953332 0.000000 5.567511 6.339052 6.602088 4.584744 7.342664 5.315628 2.616858 5.434951 3.172375 6.921692 8.253889 7.062331 6.704246 4.433868 5.050754 5.632041 5.595259 2.099633 1.093125 6.603705 5.669956 2.158708 6.567428 7.032273 2.698758 3.382760 4.072373 4.555249 4.832516 6.715358 8.893503 8.871331 6.965742 6.929435 7.209143 7.278570 3.330954 0.000000 4.689135 7.154144 7.205381 5.458394 6.590860 5.333466 2.671551 5.411173 3.113123 6.969491 8.143698 6.821493 6.697969 4.384787 4.958260 5.875115 5.094784 2.099413 1.093986 6.755603 6.311817 2.157684 6.085423 6.856487 3.392491 2.684146 4.561717 4.062509 4.831132 7.018710 8.661238 8.876802 6.471586 6.746563 7.388698 7.030550 3.265458 1.756225 0.000000 5.190113 2.383717 3.425677 3.859252 4.503650 6.541349 4.932279 5.248388 5.610053 8.729963 9.999745 9.673734 7.411845 4.699516 3.408643 2.149940 3.843439 5.703097 7.159693 1.081148 2.693289 8.141100 3.364850 2.139795 8.495405 8.937300 9.555015 9.948977 10.233535 8.854646 10.004723 10.839450 9.447777 10.330876 7.102204 7.607374 6.518308 7.248473 7.580202 0.000000 4.488290 4.753229 5.371160 5.660769 2.610667 7.406185 5.327375 6.050372 6.235247 9.671895 10.798785 10.333808 8.296469 5.385109 3.898184 3.408139 3.383496 6.211612 7.644741 2.164906 4.662864 8.741870 2.134187 1.082416 9.446010 9.268886 10.540585 10.380770 10.972502 10.025795 10.660624 11.765607 9.854350 11.041133 8.221659 8.200637 7.193501 7.929346 7.731135 2.488381 0.000000 6.721865 6.618212 6.368721 4.549897 8.854768 4.578657 4.351628 5.211929 3.593854 5.496049 6.817683 5.783549 5.688481 4.716734 5.806697 6.309010 6.718874 3.432601 2.721215 7.553235 5.855167 2.151545 7.893121 8.275562 1.085047 3.394196 2.152769 3.871238 3.399959 4.975205 7.652834 7.199761 6.060900 5.471737 6.109660 6.518862 3.177724 2.499084 3.710693 8.114434 9.280158 0.000000 4.931663 8.493733 7.915848 6.576293 7.365195 4.760078 4.484485 5.285860 3.570508 5.756445 6.597541 5.134498 5.803176 4.725757 5.722462 6.933692 5.776181 3.494287 2.726147 7.974623 7.383374 2.151651 6.988486 8.006611 3.394254 1.085048 3.871207 2.152771 3.399810 6.009413 7.093998 7.315514 4.647577 4.963508 6.743382 5.957736 3.117948 3.694107 2.472118 8.919700 8.957424 4.289822 0.000000 8.122458 8.403968 7.637207 6.279889 10.552059 4.950187 6.515434 6.073413 5.100668 4.701470 5.673862 4.741230 5.529677 6.052347 7.413672 8.045059 8.322614 5.411933 4.674716 9.395769 7.507830 3.407361 9.628921 10.124235 2.150134 3.870416 1.084253 3.397211 2.153922 4.001744 6.686905 5.737191 5.334463 4.074127 6.027842 6.389779 4.279290 4.769607 5.502397 9.993424 11.181908 2.475888 4.955451 0.000000 6.710525 9.946746 8.965229 7.871538 9.331974 5.113229 6.603305 6.131815 5.080847 4.997958 5.401015 3.916113 5.641673 6.055039 7.343704 8.540440 7.577004 5.449443 4.677425 9.734364 8.749757 3.407374 8.897659 9.901541 3.870385 2.150166 3.397176 1.084187 2.153681 5.228471 6.032107 5.876598 3.640594 3.354583 6.664248 5.808943 4.231373 5.492294 4.755344 10.654747 10.911513 4.955406 2.475812 4.295391 0.000000 8.117284 9.909824 8.842620 7.750793 10.756092 5.199675 7.405757 6.484730 5.698552 4.403425 4.837781 3.650392 5.496845 6.619713 8.066021 9.015964 8.683084 6.187908 5.399457 10.350794 8.803307 3.891320 10.057542 10.829913 3.399845 3.399613 2.154267 2.153803 1.083977 4.149335 5.785426 4.911150 4.077197 2.678000 6.306318 6.028467 4.712944 5.898727 5.897173 11.122824 11.896243 4.295888 4.295489 2.483328 2.482644 0.000000 C20H17F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6761,-.8497,2.5068;-3.4544,1.0758,-2.8455;-2.1752,2.4471,-1.7579;-1.411,.5103,-2.3804;-4.3106,-1.1275,2.9312;1.2809,1.4965,.3138;-1.2562,-2.4061,-.6103;-.1098,1.4714,.472;.2535,-.7779,-.0536;3.2979,2.7261,.4279;4.2297,3.5105,1.3222;4.1954,2.0049,1.4051;1.8258,2.7845,.6965;-.5734,.2934,.246;-2.0469,.1256,.3844;-2.9761,.532,-.5855;-2.5349,-.4333,1.5563;-.095,-2.0409,-.4634;1.0691,-2.9906,-.7244;-4.3439,.3863,-.3636;-2.5073,1.1355,-1.8837;2.4557,-2.4046,-.612;-3.8979,-.5796,1.7724;-4.8127,-.1723,.8215;3.0516,-1.7763,-1.7126;3.1415,-2.4217,.6088;4.3042,-1.1751,-1.595;4.3932,-1.819,.729;4.9766,-1.1927,-.3726;3.5681,2.6627,-.6208;3.7874,4.0738,2.1363;5.0887,3.9805,.8587;3.7249,1.5557,2.2728;5.0314,1.4472,1.0016;1.3327,3.5616,.1053;1.6215,2.9523,1.7583;1.2447,-.5646,-.0075;.8944,-3.3979,-1.7237;.9349,-3.8153,-.0183;-5.0524,.7019,-1.1168;-5.8713,-.2957,1.0108;2.5258,-1.7534,-2.6615;2.6862,-2.9023,1.4685;4.7525,-.6908,-2.4552;4.9102,-1.8354,1.6818;5.9473,-.7194,-.2784; 0.2306048 0.1087632 0.1010155 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= 740 RedAO= T EigKep= 1.22D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 7.08D-07 NBFU= 737 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= 763 762 763 763 763 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.95340322434 -1531.95340322423 0.000000000117 -1531.95340322 2 1.526298316578e+03 -9.417956905834e+03 3.448579442302e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 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. PT1091.500S Mon Oct 7 20:41:21 2024 -24.72740 -24.72647 -24.72274 -24.72163 -24.71856 -19.17766 -19.11909 -14.37623 -14.37304 -10.44640 -10.30554 -10.29277 -10.29067 -10.27795 -10.23534 -10.22849 -10.22159 -10.20853 -10.20625 -10.19004 -10.18767 -10.17841 -10.17753 -10.17747 -10.17687 -10.17669 -10.17591 -10.17004 -10.16709 -1.33178 -1.26709 -1.25287 -1.24510 -1.24063 -1.10670 -1.06964 -0.97499 -0.91212 -0.88565 -0.86559 -0.85576 -0.81453 -0.79682 -0.79033 -0.75112 -0.73371 -0.72085 -0.70813 -0.67437 -0.66064 -0.64940 -0.61956 -0.61119 -0.61091 -0.61014 -0.60038 -0.59676 -0.59493 -0.57528 -0.57217 -0.56105 -0.54608 -0.53365 -0.52507 -0.51455 -0.50537 -0.49250 -0.49116 -0.48825 -0.48373 -0.48202 -0.47898 -0.47082 -0.46993 -0.45795 -0.45486 -0.45270 -0.44887 -0.44476 -0.44236 -0.43853 -0.43365 -0.43168 -0.42873 -0.42335 -0.41537 -0.40643 -0.39518 -0.38896 -0.38674 -0.37422 -0.37406 -0.36304 -0.35918 -0.35126 -0.34363 -0.32563 -0.31217 -0.30297 -0.29852 -0.29195 -0.28166 -0.27699 -0.26359 -0.25397 -0.25136 -0.05747 -0.04883 -0.03546 -0.02316 -0.01830 -0.00281 0.00742 0.01383 0.01790 0.02098 0.02426 0.02961 0.03057 0.03575 0.03996 0.04093 0.04741 0.04860 0.05207 0.05354 0.06052 0.06252 0.06542 0.06957 0.07517 0.07580 0.07799 0.08156 0.08230 0.08856 0.09049 0.09298 0.09365 0.09916 0.10128 0.10374 0.10558 0.11046 0.11309 0.11747 0.11833 0.11999 0.12280 0.12532 0.12935 0.12976 0.13438 0.14039 0.14066 0.14500 0.14782 0.15029 0.15244 0.15701 0.15784 0.16126 0.16271 0.16489 0.16865 0.17126 0.17228 0.17573 0.17819 0.18112 0.18266 0.18383 0.18668 0.18848 0.19091 0.19430 0.19658 0.20079 0.20288 0.20565 0.20680 0.20796 0.21071 0.21228 0.21581 0.21763 0.22067 0.22281 0.22481 0.22620 0.22720 0.22856 0.23240 0.23356 0.23496 0.23762 0.23987 0.24224 0.24486 0.24686 0.24998 0.25192 0.25544 0.25822 0.26121 0.26318 0.26763 0.27153 0.27519 0.27764 0.28013 0.28334 0.28499 0.28777 0.28906 0.29339 0.29867 0.30187 0.30564 0.30763 0.31319 0.31449 0.31796 0.32221 0.32313 0.32450 0.32925 0.33356 0.33414 0.33923 0.34114 0.34342 0.34713 0.35238 0.35268 0.35745 0.36037 0.36211 0.36558 0.36743 0.36944 0.37039 0.37207 0.38155 0.38173 0.38294 0.38647 0.39007 0.39270 0.39510 0.39716 0.40973 0.41911 0.42312 0.42755 0.43016 0.43373 0.44428 0.44818 0.45814 0.45905 0.46927 0.47250 0.47726 0.48684 0.49246 0.49940 0.50448 0.50831 0.51163 0.51855 0.52172 0.52906 0.53057 0.53934 0.54165 0.54601 0.55121 0.55499 0.55743 0.56189 0.56472 0.57204 0.57500 0.57959 0.58764 0.58978 0.59250 0.59601 0.60259 0.61053 0.61383 0.61853 0.62218 0.62490 0.63368 0.64454 0.64851 0.65213 0.65791 0.66212 0.66691 0.67523 0.68169 0.68337 0.68732 0.69068 0.69145 0.69673 0.70205 0.70449 0.70571 0.70756 0.71252 0.71764 0.72005 0.72350 0.72712 0.72886 0.73572 0.74191 0.74406 0.74758 0.75159 0.75381 0.75643 0.76244 0.76644 0.77025 0.77655 0.78202 0.78551 0.78998 0.79768 0.79866 0.81637 0.82238 0.82992 0.84360 0.84708 0.84970 0.85348 0.86031 0.86295 0.86660 0.87762 0.87815 0.88579 0.90100 0.90648 0.91172 0.91837 0.93003 0.93900 0.94790 0.95687 0.96218 0.97181 0.98008 0.99353 0.99612 1.00234 1.00839 1.01509 1.02075 1.02463 1.03668 1.04123 1.04344 1.05189 1.05632 1.08158 1.08687 1.09074 1.09776 1.10812 1.11436 1.12396 1.13178 1.14431 1.15016 1.16099 1.16839 1.16905 1.17440 1.18955 1.19622 1.20664 1.21898 1.23132 1.24010 1.24494 1.26228 1.27726 1.28066 1.30448 1.30656 1.31645 1.32683 1.33436 1.35313 1.37145 1.37807 1.38564 1.39269 1.40299 1.41554 1.42451 1.42934 1.43447 1.44038 1.44229 1.44720 1.45269 1.45753 1.46800 1.47066 1.47619 1.48276 1.48691 1.49955 1.50458 1.50737 1.51482 1.52313 1.52531 1.52628 1.53006 1.53662 1.54296 1.54846 1.55844 1.56202 1.56799 1.57583 1.57698 1.58108 1.58693 1.59355 1.59733 1.60024 1.61175 1.61911 1.62178 1.63733 1.63901 1.64364 1.64683 1.65610 1.66314 1.66958 1.67262 1.68357 1.68855 1.69351 1.70164 1.71129 1.71940 1.72317 1.72785 1.73450 1.74509 1.74848 1.75824 1.77586 1.78421 1.78847 1.79200 1.80475 1.80873 1.81485 1.81691 1.82903 1.83404 1.84479 1.84802 1.85347 1.86209 1.86279 1.87764 1.88464 1.89765 1.89935 1.91811 1.92167 1.92445 1.92654 1.93346 1.94170 1.95155 1.95630 1.96202 1.96270 1.96838 1.97453 1.98779 1.99677 2.00062 2.01288 2.02103 2.02906 2.02920 2.04328 2.05256 2.06100 2.07059 2.08532 2.08811 2.09172 2.10315 2.11478 2.14072 2.15143 2.16086 2.17988 2.18793 2.19390 2.20646 2.22161 2.23204 2.24329 2.25357 2.26851 2.27897 2.28332 2.28933 2.29147 2.30574 2.31502 2.32536 2.33248 2.33832 2.34882 2.37766 2.39786 2.40850 2.42180 2.42826 2.43248 2.44621 2.45797 2.47541 2.48016 2.50642 2.52004 2.52402 2.54851 2.56415 2.58431 2.59299 2.61960 2.63120 2.63364 2.64358 2.65776 2.66822 2.67706 2.68561 2.68837 2.68955 2.69700 2.70765 2.71429 2.71969 2.75033 2.75789 2.76093 2.76966 2.77647 2.78542 2.79016 2.79632 2.80001 2.80908 2.81518 2.82230 2.82860 2.84384 2.85386 2.85705 2.86247 2.87010 2.88230 2.89001 2.89960 2.90732 2.92674 2.93175 2.93705 2.94152 2.94309 2.95475 2.96329 2.96742 2.97156 2.98522 3.00193 3.01337 3.02351 3.04221 3.05473 3.06828 3.08407 3.10387 3.11781 3.12937 3.14280 3.16567 3.17167 3.17681 3.18535 3.19149 3.24072 3.25686 3.30360 3.31116 3.31995 3.33706 3.36054 3.37827 3.40083 3.41870 3.46041 3.47558 3.49947 3.50743 3.53013 3.56290 3.56658 3.60715 3.62947 3.63379 3.63860 3.65442 3.70092 3.70916 3.74330 3.74612 3.74967 3.75690 3.76407 3.76693 3.77289 3.78441 3.79569 3.82974 3.83587 3.84229 3.86438 3.88175 3.90575 3.91347 3.93640 3.94064 3.94485 3.97692 3.99040 3.99252 3.99481 4.01253 4.03535 4.03912 4.08199 4.09412 4.12715 4.12761 4.15484 4.15733 4.16322 4.16480 4.17081 4.19147 4.23392 4.39391 4.41747 4.44195 4.53266 4.67749 4.71257 4.79748 4.84243 4.84862 4.85597 4.93030 4.93600 4.94174 5.05594 5.07722 5.10258 5.28539 5.47920 5.76389 5.83057 6.30373 6.33133 6.35545 6.36793 6.38300 6.39507 6.40978 6.42217 6.47770 6.49974 6.51656 6.67942 6.74764 6.74903 6.82543 23.46944 23.59124 23.66230 23.86099 23.87529 23.88049 23.89635 23.90379 23.91332 23.92925 23.94475 23.96102 23.99746 24.00375 24.03093 24.07222 24.08912 24.09380 24.15677 24.19407 35.56052 35.66213 49.92796 50.02671 66.76222 66.77293 66.77483 66.82356 66.82723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.177667 -0.132328 -0.079646 -0.078872 -0.189875 0.113771 -0.349508 -0.186797 -0.017260 0.117395 -0.457005 -0.274174 -0.415573 -0.113075 0.288006 -0.154219 -0.210110 0.013892 -0.921383 -0.063317 0.637191 0.984691 -0.103701 -0.016769 -0.453061 -0.500216 -0.311047 -0.224497 -0.094129 0.181693 0.172409 0.173119 0.179928 0.171218 0.191045 0.184095 0.461707 0.227107 0.228960 0.186122 0.196327 0.158429 0.159036 0.168058 0.165891 0.164137 -0.00000 3.5874 0.9898 0.5929 3.7684 -132.7385 -168.5558 -170.8199 -1.5780 0.2098 2.8518 24.6329 -11.1844 -13.4485 -1.5780 0.2098 2.8518 -148.4560 34.1966 -26.3418 16.5267 56.8297 -7.3888 27.1426 4.8069 15.1702 -14.2071 -8234.9322 -3383.8828 -2107.2845 115.9877 13.2376 87.6519 -83.1075 29.6040 -29.4800 -2271.7615 -1997.7173 -894.1177 -72.9447 35.1718 -33.6644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 APULGAR 2024-10-07T00:00:00.000 0 Wavefunction CONF228 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1531.9534032 RMSD=6.469e-09 Dipole=-1.3481725,-0.2435057,0.5667995 Quadrupole=16.9796792,-8.8058888,-8.1737904,-3.4492269,-5.2162021,-1.6485967 PG=C01 [X(C20H17F5N2O2)] 0 2.0762555383 1.1357894011 1.9323217605 0 2.6799390279 -1.817846701 -3.2085432664 0 1.599799404 -2.8848763013 -1.6611558133 0 0.791308596 -1.0390857548 -2.474893405 0 4.7501835866 1.3001468124 1.7864700895 0 -1.3370408867 -1.3478376114 0.8193950816 0 1.0920611097 2.146336975 -1.2809897044 0 0.057220553 -1.3919073127 0.7014739535 0 -0.3288255623 0.7498961987 -0.1535552257 0 -3.3301243191 -2.3952878508 1.543125173 0 -4.0893232367 -2.9438813368 2.7287727229 0 -3.98890456 -1.4532547736 2.5224548026 0 -1.8368101641 -2.5077013577 1.5316085855 0 0.5051192513 -0.3069738093 0.1762183111 0 1.9811956551 -0.2202353429 -0.0029944361 0 2.682946102 -0.8540468651 -1.0399015217 0 2.7126618994 0.5004498115 0.9294953059 0 -0.027593209 1.8940711716 -0.8497293154 0 -1.1880169142 2.8617531763 -1.0552629856 0 4.0715688637 -0.7669140192 -1.1143903186 0 1.9435107973 -1.6419465881 -2.0894311821 0 -2.5427425074 2.4023051786 -0.5732173495 0 4.0954513333 0.5874220665 0.8501460221 0 4.7868610133 -0.0429268218 -0.1654218712 0 -3.3678446177 1.6334877822 -1.4034179797 0 -2.9688491933 2.6809547473 0.7313645068 0 -4.5907715132 1.1506874326 -0.9390832891 0 -4.1904737845 2.1970331753 1.1982470625 0 -5.0034825532 1.4291345314 0.3643009733 0 -3.8028409003 -2.4983224906 0.5721321175 0 -3.5118000098 -3.3849402786 3.5335516945 0 -5.0390012816 -3.4271785803 2.5333885941 0 -3.3392579251 -0.8925009543 3.1854165049 0 -4.8696940423 -0.9183274498 2.1896775613 0 -1.4984801281 -3.4088126817 1.0119168645 0 -1.4295132516 -2.5003184572 2.5471198901 0 -1.2972141148 0.6173658356 0.1199038698 0 -1.203710948 3.0741914331 -2.1274316484 0 -0.8874818742 3.7862578134 -0.5534914951 0 4.6037432846 -1.258197334 -1.9170809473 0 5.8654024483 0.0379539022 -0.2082078362 0 -3.0440431848 1.4079438674 -2.414164819 0 -2.3346548213 3.272188639 1.3837204411 0 -5.2184142265 0.5552108739 -1.59259512 0 -4.5050071524 2.4162966077 2.2123740297 0 -5.9507867734 1.0483474146 0.7284749719 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H17F5N2O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkscrf=(smd,Solvent=Water) guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0763,1.1358,1.9323;2.6799,-1.8178,-3.2085;1.5998,-2.8849,-1.6612;.7913,-1.0391,-2.4749;4.7502,1.3001,1.7865;-1.337,-1.3478,.8194;1.0921,2.1463,-1.281;.0572,-1.3919,.7015;-.3288,.7499,-.1536;-3.3301,-2.3953,1.5431;-4.0893,-2.9439,2.7288;-3.9889,-1.4533,2.5225;-1.8368,-2.5077,1.5316;.5051,-.307,.1762;1.9812,-.2202,-.003;2.6829,-.854,-1.0399;2.7127,.5004,.9295;-.0276,1.8941,-.8497;-1.188,2.8618,-1.0553;4.0716,-.7669,-1.1144;1.9435,-1.6419,-2.0894;-2.5427,2.4023,-.5732;4.0955,.5874,.8501;4.7869,-.0429,-.1654;-3.3678,1.6335,-1.4034;-2.9688,2.681,.7314;-4.5908,1.1507,-.9391;-4.1905,2.197,1.1982;-5.0035,1.4291,.3643;-3.8028,-2.4983,.5721;-3.5118,-3.3849,3.5336;-5.039,-3.4272,2.5334;-3.3393,-.8925,3.1854;-4.8697,-.9183,2.1897;-1.4985,-3.4088,1.0119;-1.4295,-2.5003,2.5471;-1.2972,.6174,.1199;-1.2037,3.0742,-2.1274;-.8875,3.7863,-.5535;4.6037,-1.2582,-1.9171;5.8654,.038,-.2082;-3.044,1.4079,-2.4142;-2.3347,3.2722,1.3837;-5.2184,.5552,-1.5926;-4.505,2.4163,2.2124;-5.9508,1.0483,.7285; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check scrf=(smd,Sol 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 CONF228 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 44 45 46 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 769 A 740 A 740 1180 769 106 106 2911.1596767140 46 46 46 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 -0.0499777357 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.959605 0.000000 5.413487 2.167870 0.000000 5.079834 2.170630 2.173193 0.000000 2.682942 6.241631 6.271002 6.269284 0.000000 4.365501 5.708005 4.140127 3.934150 6.708305 0.000000 3.509304 4.685250 5.071039 3.415081 4.848423 4.745673 0.000000 3.461320 4.727400 3.192260 3.279128 5.517995 1.399933 4.185717 0.000000 3.206901 4.997892 4.382240 3.137478 5.464687 2.522621 2.289121 2.338253 0.000000 6.469074 7.683271 5.900107 5.913541 8.888579 2.365020 6.939575 3.631701 4.666766 0.000000 7.435887 9.074282 7.186172 7.384237 9.850715 3.710544 8.296702 4.869537 6.007757 1.510992 0.000000 6.620995 8.800610 7.126412 6.927876 9.192092 3.153396 7.296538 4.437439 5.040941 1.510134 1.508184 0.000000 5.361686 6.583765 4.705985 5.011576 7.612697 1.449931 6.176493 2.349781 3.965569 1.497584 2.587908 2.593288 0.000000 2.762958 4.297579 3.349604 2.765192 4.816256 2.211476 2.913192 1.285919 1.386070 4.575870 5.880282 5.197599 3.487824 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4.394291 3.966061 3.377834 3.825185 6.447807 7.829764 7.516558 5.305873 2.997381 2.525055 1.506341 3.780922 4.233856 5.582050 2.499003 0.000000 5.405269 7.213254 6.804304 5.155137 7.744007 4.178116 3.711908 4.772913 2.794280 5.302431 6.471226 5.151690 5.388580 4.146240 5.260123 6.174904 5.787441 2.580840 1.509550 7.354314 6.227467 0.000000 2.355624 4.925642 4.959009 4.961731 1.346608 5.766988 3.999038 4.499684 4.539608 8.032182 9.109878 8.503987 6.725764 3.760932 2.418726 2.765011 1.387792 4.647193 6.059555 2.386252 4.271071 7.027473 0.000000 3.624539 4.104881 4.524517 4.721274 2.369615 6.338362 4.437219 4.994072 5.176771 8.621960 9.776428 9.285891 7.268290 4.303458 2.815951 2.418489 2.407572 5.234425 6.702846 1.391525 3.787257 7.737477 1.380857 0.000000 6.404146 7.193461 6.720084 5.058583 8.728624 4.237141 4.490964 5.031367 3.402724 4.991450 6.208691 5.032512 5.301688 4.610910 5.831784 6.552255 6.610508 3.395844 2.526162 7.822425 6.277705 1.400395 7.865977 8.416782 0.000000 5.411369 8.226232 7.587831 6.185271 7.912228 4.347610 4.563593 5.074071 3.388480 5.153418 6.073210 4.619546 5.370666 4.615665 5.784387 6.897565 6.088795 3.430748 2.529049 8.053701 7.125703 1.400409 7.368944 8.268905 2.411158 0.000000 7.259094 8.174709 7.424980 6.010042 9.731620 4.463366 5.779516 5.546174 4.352226 4.508274 5.519974 4.373214 5.203117 5.416343 6.778381 7.545601 7.566673 4.624197 3.810509 8.873785 7.198538 2.427927 8.886455 9.484896 1.394365 2.786170 0.000000 6.398203 9.096243 8.217618 6.984453 9.004764 4.566368 5.835611 5.583026 4.339804 4.684928 5.364862 3.888285 5.271185 5.418781 6.736147 7.846165 7.113642 4.649255 3.812467 9.077148 7.948104 2.428012 8.447993 9.352516 2.786209 1.394463 2.413143 0.000000 7.257233 9.074308 8.143494 6.908889 9.857647 4.621848 6.354291 5.803678 4.752048 4.337737 5.054669 3.741011 5.185470 5.778766 7.186171 8.140386 7.792354 5.142909 4.315708 9.453344 7.982046 2.807355 9.150690 9.914555 2.417003 2.416924 1.395232 1.395033 0.000000 7.044193 7.535449 5.858799 5.702626 9.437013 2.732201 6.997642 4.017581 4.811063 1.084852 2.220742 2.220483 2.187684 4.849462 6.243039 6.882422 7.181373 5.963833 6.181920 8.237018 6.390450 5.188046 8.484228 8.964147 4.600421 5.248410 4.027391 4.752751 4.112135 0.000000 7.363919 9.287048 7.305032 7.753786 9.657262 4.030634 8.658543 4.973002 6.389285 2.230295 1.084313 2.231895 2.753709 6.072990 7.259168 8.105355 7.785968 7.695506 8.091870 9.271726 8.025982 7.162181 8.991696 9.680869 7.041237 6.703889 6.460694 6.088733 5.953535 3.104964 0.000000 8.474010 9.754064 7.871593 8.048502 10.896496 4.578858 9.121594 5.785302 6.844953 2.228381 1.083346 2.235889 3.478941 6.784482 8.124093 8.889200 8.836686 8.054526 8.201168 10.167880 8.562301 7.061529 10.118723 10.737053 6.625825 6.696425 5.763317 5.842462 5.318833 2.497477 1.826049 0.000000 5.917093 8.830046 7.200910 7.008721 8.497283 3.132772 6.987124 4.237386 4.786325 2.226112 2.231431 1.084437 2.757046 4.917047 6.239001 7.356747 6.607210 5.917306 6.058517 8.568808 7.502888 5.061375 7.932122 8.830838 5.238209 4.350765 4.769948 3.770760 4.014764 3.102068 2.522543 3.120714 0.000000 7.247885 9.324531 7.781425 7.336195 9.880600 3.813370 7.548525 5.168512 5.375239 2.229286 2.236620 1.082903 3.486768 5.772035 7.227021 8.214419 7.816208 6.371304 6.194626 9.533413 8.078004 4.906617 9.188877 9.978070 4.655926 4.323739 3.761351 3.339124 2.976655 2.500203 3.119944 2.537939 1.826033 0.000000 5.854852 6.148385 4.125429 4.797560 7.862571 2.076233 6.544311 2.566025 4.474514 2.159707 3.142646 3.508297 1.093869 3.786054 4.827547 5.312355 5.746551 5.809459 6.609812 6.521216 4.958576 6.113283 6.876637 7.226398 5.895181 6.271042 5.844460 6.221500 6.009175 2.516442 3.226867 3.853635 3.800577 4.353702 0.000000 5.088189 7.105000 5.199443 5.682241 7.294572 2.078893 6.527187 2.616364 4.366813 2.152059 2.702653 2.765400 1.094170 3.764935 4.830610 5.699935 5.364600 5.728405 6.464309 6.831783 5.797560 5.917052 6.552793 7.213873 6.037568 5.701940 5.956258 5.613152 5.742696 3.087599 2.468101 3.726615 2.576747 3.803328 1.785208 0.000000 3.864443 5.729447 4.881656 3.720045 6.309885 2.086360 3.163683 2.491966 1.014949 3.903122 5.223462 4.159918 3.471328 2.026322 3.385949 4.399077 4.092458 2.045019 2.535787 5.680101 4.526362 2.284243 5.441966 6.126448 2.764150 2.725188 3.500487 3.468303 3.801989 4.023703 5.707525 6.015332 3.980830 4.405103 4.128718 3.953332 0.000000 5.567511 6.339052 6.602088 4.584744 7.342664 5.315628 2.616858 5.434951 3.172375 6.921692 8.253889 7.062331 6.704246 4.433868 5.050754 5.632041 5.595259 2.099633 1.093125 6.603705 5.669956 2.158708 6.567428 7.032273 2.698758 3.382760 4.072373 4.555249 4.832516 6.715358 8.893503 8.871331 6.965742 6.929435 7.209143 7.278570 3.330954 0.000000 4.689135 7.154144 7.205381 5.458394 6.590860 5.333466 2.671551 5.411173 3.113123 6.969491 8.143698 6.821493 6.697969 4.384787 4.958260 5.875115 5.094784 2.099413 1.093986 6.755603 6.311817 2.157684 6.085423 6.856487 3.392491 2.684146 4.561717 4.062509 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3.432601 2.721215 7.553235 5.855167 2.151545 7.893121 8.275562 1.085047 3.394196 2.152769 3.871238 3.399959 4.975205 7.652834 7.199761 6.060900 5.471737 6.109660 6.518862 3.177724 2.499084 3.710693 8.114434 9.280158 0.000000 4.931663 8.493733 7.915848 6.576293 7.365195 4.760078 4.484485 5.285860 3.570508 5.756445 6.597541 5.134498 5.803176 4.725757 5.722462 6.933692 5.776181 3.494287 2.726147 7.974623 7.383374 2.151651 6.988486 8.006611 3.394254 1.085048 3.871207 2.152771 3.399810 6.009413 7.093998 7.315514 4.647577 4.963508 6.743382 5.957736 3.117948 3.694107 2.472118 8.919700 8.957424 4.289822 0.000000 8.122458 8.403968 7.637207 6.279889 10.552059 4.950187 6.515434 6.073413 5.100668 4.701470 5.673862 4.741230 5.529677 6.052347 7.413672 8.045059 8.322614 5.411933 4.674716 9.395769 7.507830 3.407361 9.628921 10.124235 2.150134 3.870416 1.084253 3.397211 2.153922 4.001744 6.686905 5.737191 5.334463 4.074127 6.027842 6.389779 4.279290 4.769607 5.502397 9.993424 11.181908 2.475888 4.955451 0.000000 6.710525 9.946746 8.965229 7.871538 9.331974 5.113229 6.603305 6.131815 5.080847 4.997958 5.401015 3.916113 5.641673 6.055039 7.343704 8.540440 7.577004 5.449443 4.677425 9.734364 8.749757 3.407374 8.897659 9.901541 3.870385 2.150166 3.397176 1.084187 2.153681 5.228471 6.032107 5.876598 3.640594 3.354583 6.664248 5.808943 4.231373 5.492294 4.755344 10.654747 10.911513 4.955406 2.475812 4.295391 0.000000 8.117284 9.909824 8.842620 7.750793 10.756092 5.199675 7.405757 6.484730 5.698552 4.403425 4.837781 3.650392 5.496845 6.619713 8.066021 9.015964 8.683084 6.187908 5.399457 10.350794 8.803307 3.891320 10.057542 10.829913 3.399845 3.399613 2.154267 2.153803 1.083977 4.149335 5.785426 4.911150 4.077197 2.678000 6.306318 6.028467 4.712944 5.898727 5.897173 11.122824 11.896243 4.295888 4.295489 2.483328 2.482644 0.000000 C20H17F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6761,-.8497,2.5068;-3.4544,1.0758,-2.8455;-2.1752,2.4471,-1.7579;-1.411,.5103,-2.3804;-4.3106,-1.1275,2.9312;1.2809,1.4965,.3138;-1.2562,-2.4061,-.6103;-.1098,1.4714,.472;.2535,-.7779,-.0536;3.2979,2.7261,.4279;4.2297,3.5105,1.3222;4.1954,2.0049,1.4051;1.8258,2.7845,.6965;-.5734,.2934,.246;-2.0469,.1256,.3844;-2.9761,.532,-.5855;-2.5349,-.4333,1.5563;-.095,-2.0409,-.4634;1.0691,-2.9906,-.7244;-4.3439,.3863,-.3636;-2.5073,1.1355,-1.8837;2.4557,-2.4046,-.612;-3.8979,-.5796,1.7724;-4.8127,-.1723,.8215;3.0516,-1.7763,-1.7126;3.1415,-2.4217,.6088;4.3042,-1.1751,-1.595;4.3932,-1.819,.729;4.9766,-1.1927,-.3726;3.5681,2.6627,-.6208;3.7874,4.0738,2.1363;5.0887,3.9805,.8587;3.7249,1.5557,2.2728;5.0314,1.4472,1.0016;1.3327,3.5616,.1053;1.6215,2.9523,1.7583;1.2447,-.5646,-.0075;.8944,-3.3979,-1.7237;.9349,-3.8153,-.0183;-5.0524,.7019,-1.1168;-5.8713,-.2957,1.0108;2.5258,-1.7534,-2.6615;2.6862,-2.9023,1.4685;4.7525,-.6908,-2.4552;4.9102,-1.8354,1.6818;5.9473,-.7194,-.2784; 0.2306048 0.1087632 0.1010155 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= 740 RedAO= T EigKep= 1.22D-06 NBF= 740 NBsUse= 737 1.00D-06 EigRej= 7.08D-07 NBFU= 737 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= 763 762 763 763 763 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.95340322435 -1531.95340322 1 1.526298316842e+03 -9.417956909825e+03 3.448579446028e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414380480 LenY= 1413788350 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 4.5338 273.47 0.0410 0.000 104 107 -0.11174 105 107 0.12889 106 107 0.65310 106 108 -0.15092 -1531.78678961 2 Singlet-A 4.6488 266.70 0.0020 0.000 102 108 -0.10519 103 108 0.10993 105 107 0.43664 105 108 0.37228 105 109 0.12533 106 108 -0.26895 3 Singlet-A 4.8960 253.24 0.0284 0.000 102 108 0.12002 103 107 0.13782 105 107 0.48651 105 108 -0.23226 106 108 0.36967 4 Singlet-A 4.9234 251.82 0.0904 0.000 105 107 -0.12220 105 108 0.44322 106 107 0.18452 106 108 0.45526 106 109 -0.14411 5 Singlet-A 5.1019 243.01 0.0224 0.000 102 107 0.11131 102 108 0.11833 102 109 -0.19834 103 107 0.46502 104 107 -0.24147 104 108 -0.14950 105 107 -0.16578 106 109 -0.28294 6 Singlet-A 5.1236 241.99 0.0368 0.000 102 109 -0.12439 103 107 0.26320 104 107 0.57292 104 108 0.19600 7 Singlet-A 5.2159 237.70 0.0024 0.000 102 107 -0.20366 102 108 -0.23568 103 108 0.30296 104 110 0.27587 105 108 -0.13145 105 109 -0.16507 105 111 -0.29076 106 109 -0.17703 106 110 0.17653 106 111 0.10982 8 Singlet-A 5.2769 234.95 0.0678 0.000 103 107 0.18988 104 107 -0.24549 104 108 0.14401 104 110 0.13835 105 109 0.14024 105 111 -0.14800 106 108 0.10215 106 109 0.51158 106 110 0.12002 9 Singlet-A 5.3146 233.29 0.0120 0.000 102 107 -0.13367 103 108 0.15438 104 107 -0.15641 104 108 0.51971 104 110 -0.16401 105 108 -0.11077 105 111 0.19368 106 109 -0.10628 106 110 -0.14641 10 Singlet-A 5.3505 231.72 0.0478 0.000 102 107 0.16391 102 108 0.15656 103 108 -0.26933 104 108 0.34462 104 110 0.15903 105 108 0.19331 105 109 -0.22976 105 110 0.10976 105 111 -0.20150 106 109 -0.14728 PT36967.300S Mon Oct 7 21:59:04 2024 -24.72740 -24.72647 -24.72274 -24.72163 -24.71856 -19.17766 -19.11909 -14.37624 -14.37304 -10.44640 -10.30554 -10.29277 -10.29067 -10.27795 -10.23534 -10.22849 -10.22159 -10.20853 -10.20625 -10.19004 -10.18767 -10.17841 -10.17753 -10.17747 -10.17687 -10.17669 -10.17592 -10.17004 -10.16709 -1.33178 -1.26709 -1.25287 -1.24510 -1.24063 -1.10670 -1.06964 -0.97499 -0.91212 -0.88565 -0.86559 -0.85576 -0.81453 -0.79682 -0.79033 -0.75112 -0.73371 -0.72085 -0.70813 -0.67437 -0.66064 -0.64940 -0.61956 -0.61119 -0.61091 -0.61014 -0.60038 -0.59676 -0.59493 -0.57528 -0.57217 -0.56105 -0.54608 -0.53365 -0.52507 -0.51455 -0.50537 -0.49250 -0.49116 -0.48825 -0.48373 -0.48202 -0.47898 -0.47082 -0.46993 -0.45795 -0.45486 -0.45270 -0.44887 -0.44476 -0.44236 -0.43853 -0.43365 -0.43168 -0.42873 -0.42335 -0.41537 -0.40643 -0.39518 -0.38896 -0.38674 -0.37422 -0.37406 -0.36304 -0.35918 -0.35126 -0.34363 -0.32563 -0.31217 -0.30297 -0.29852 -0.29195 -0.28166 -0.27699 -0.26359 -0.25397 -0.25136 -0.05747 -0.04883 -0.03546 -0.02316 -0.01830 -0.00281 0.00742 0.01383 0.01790 0.02098 0.02426 0.02961 0.03057 0.03575 0.03996 0.04093 0.04741 0.04860 0.05207 0.05354 0.06052 0.06252 0.06542 0.06957 0.07517 0.07580 0.07799 0.08156 0.08230 0.08856 0.09049 0.09298 0.09365 0.09916 0.10128 0.10374 0.10558 0.11046 0.11309 0.11747 0.11833 0.11999 0.12280 0.12532 0.12935 0.12976 0.13438 0.14039 0.14066 0.14500 0.14782 0.15029 0.15244 0.15701 0.15784 0.16126 0.16271 0.16489 0.16865 0.17126 0.17228 0.17573 0.17819 0.18112 0.18266 0.18383 0.18668 0.18848 0.19091 0.19430 0.19658 0.20079 0.20288 0.20565 0.20680 0.20796 0.21071 0.21228 0.21581 0.21763 0.22067 0.22281 0.22481 0.22620 0.22720 0.22856 0.23240 0.23356 0.23496 0.23762 0.23987 0.24224 0.24486 0.24686 0.24998 0.25192 0.25544 0.25822 0.26121 0.26318 0.26763 0.27153 0.27519 0.27764 0.28013 0.28334 0.28499 0.28777 0.28906 0.29339 0.29867 0.30187 0.30564 0.30763 0.31319 0.31449 0.31796 0.32221 0.32313 0.32450 0.32925 0.33356 0.33414 0.33923 0.34114 0.34342 0.34713 0.35238 0.35268 0.35745 0.36037 0.36211 0.36558 0.36743 0.36944 0.37039 0.37207 0.38155 0.38173 0.38294 0.38647 0.39007 0.39270 0.39510 0.39716 0.40973 0.41911 0.42312 0.42755 0.43016 0.43373 0.44428 0.44818 0.45814 0.45905 0.46927 0.47250 0.47726 0.48684 0.49246 0.49940 0.50448 0.50831 0.51163 0.51855 0.52172 0.52906 0.53057 0.53934 0.54165 0.54601 0.55121 0.55499 0.55743 0.56189 0.56472 0.57204 0.57500 0.57959 0.58764 0.58978 0.59250 0.59601 0.60259 0.61053 0.61383 0.61853 0.62218 0.62490 0.63368 0.64454 0.64851 0.65213 0.65791 0.66212 0.66691 0.67523 0.68169 0.68337 0.68732 0.69068 0.69145 0.69673 0.70205 0.70449 0.70571 0.70756 0.71252 0.71764 0.72005 0.72350 0.72712 0.72886 0.73572 0.74191 0.74406 0.74758 0.75159 0.75381 0.75643 0.76244 0.76644 0.77025 0.77655 0.78202 0.78551 0.78998 0.79768 0.79866 0.81637 0.82238 0.82992 0.84360 0.84708 0.84970 0.85348 0.86031 0.86295 0.86660 0.87762 0.87815 0.88579 0.90100 0.90648 0.91172 0.91837 0.93003 0.93900 0.94790 0.95687 0.96218 0.97181 0.98008 0.99353 0.99612 1.00234 1.00839 1.01509 1.02075 1.02463 1.03668 1.04123 1.04344 1.05189 1.05632 1.08158 1.08687 1.09074 1.09776 1.10812 1.11436 1.12396 1.13178 1.14431 1.15016 1.16099 1.16839 1.16905 1.17440 1.18955 1.19622 1.20664 1.21898 1.23132 1.24010 1.24494 1.26228 1.27726 1.28066 1.30448 1.30656 1.31645 1.32683 1.33436 1.35313 1.37145 1.37807 1.38564 1.39269 1.40299 1.41554 1.42451 1.42934 1.43447 1.44038 1.44229 1.44720 1.45269 1.45753 1.46800 1.47066 1.47619 1.48276 1.48691 1.49955 1.50458 1.50737 1.51482 1.52313 1.52531 1.52628 1.53006 1.53662 1.54296 1.54846 1.55844 1.56202 1.56799 1.57583 1.57698 1.58108 1.58693 1.59355 1.59733 1.60024 1.61175 1.61911 1.62178 1.63733 1.63901 1.64364 1.64683 1.65610 1.66314 1.66958 1.67262 1.68357 1.68855 1.69351 1.70164 1.71129 1.71940 1.72317 1.72785 1.73450 1.74509 1.74848 1.75824 1.77586 1.78421 1.78847 1.79200 1.80475 1.80873 1.81485 1.81691 1.82903 1.83404 1.84479 1.84802 1.85347 1.86209 1.86279 1.87764 1.88464 1.89765 1.89935 1.91811 1.92167 1.92445 1.92654 1.93346 1.94170 1.95155 1.95630 1.96202 1.96270 1.96838 1.97453 1.98779 1.99677 2.00062 2.01288 2.02103 2.02906 2.02920 2.04328 2.05256 2.06100 2.07059 2.08532 2.08811 2.09172 2.10315 2.11478 2.14072 2.15143 2.16086 2.17988 2.18793 2.19390 2.20646 2.22161 2.23204 2.24329 2.25357 2.26851 2.27897 2.28332 2.28933 2.29147 2.30574 2.31502 2.32536 2.33248 2.33832 2.34882 2.37766 2.39786 2.40850 2.42180 2.42826 2.43248 2.44621 2.45797 2.47541 2.48016 2.50642 2.52004 2.52402 2.54851 2.56415 2.58431 2.59299 2.61960 2.63120 2.63364 2.64358 2.65776 2.66822 2.67706 2.68561 2.68837 2.68955 2.69700 2.70765 2.71429 2.71969 2.75033 2.75789 2.76093 2.76966 2.77647 2.78542 2.79016 2.79632 2.80001 2.80908 2.81518 2.82230 2.82860 2.84384 2.85386 2.85705 2.86247 2.87010 2.88230 2.89001 2.89960 2.90732 2.92674 2.93175 2.93705 2.94152 2.94309 2.95475 2.96329 2.96742 2.97156 2.98522 3.00193 3.01337 3.02351 3.04221 3.05473 3.06828 3.08407 3.10387 3.11781 3.12937 3.14280 3.16567 3.17167 3.17681 3.18535 3.19149 3.24072 3.25686 3.30360 3.31116 3.31994 3.33706 3.36054 3.37827 3.40083 3.41870 3.46041 3.47558 3.49947 3.50743 3.53013 3.56290 3.56658 3.60715 3.62947 3.63379 3.63860 3.65442 3.70092 3.70916 3.74330 3.74612 3.74967 3.75690 3.76407 3.76693 3.77289 3.78441 3.79569 3.82974 3.83587 3.84229 3.86438 3.88175 3.90575 3.91347 3.93640 3.94064 3.94485 3.97692 3.99040 3.99252 3.99481 4.01253 4.03535 4.03912 4.08199 4.09412 4.12715 4.12761 4.15484 4.15733 4.16322 4.16480 4.17081 4.19147 4.23392 4.39391 4.41747 4.44195 4.53266 4.67749 4.71257 4.79748 4.84243 4.84862 4.85597 4.93030 4.93600 4.94174 5.05594 5.07722 5.10258 5.28539 5.47920 5.76389 5.83057 6.30373 6.33133 6.35545 6.36793 6.38300 6.39507 6.40978 6.42217 6.47770 6.49974 6.51656 6.67942 6.74764 6.74903 6.82543 23.46944 23.59124 23.66230 23.86099 23.87529 23.88049 23.89635 23.90379 23.91332 23.92925 23.94475 23.96102 23.99746 24.00375 24.03093 24.07222 24.08912 24.09380 24.15677 24.19407 35.56052 35.66213 49.92796 50.02671 66.76222 66.77293 66.77483 66.82356 66.82723 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.177667 -0.132328 -0.079646 -0.078872 -0.189875 0.113772 -0.349508 -0.186798 -0.017260 0.117395 -0.457005 -0.274174 -0.415573 -0.113075 0.288006 -0.154219 -0.210110 0.013892 -0.921383 -0.063317 0.637191 0.984691 -0.103701 -0.016769 -0.453061 -0.500216 -0.311046 -0.224497 -0.094129 0.181693 0.172409 0.173119 0.179928 0.171218 0.191045 0.184095 0.461707 0.227107 0.228960 0.186122 0.196327 0.158429 0.159036 0.168058 0.165891 0.164137 -0.00000 3.5874 0.9898 0.5929 3.7684 -132.7385 -168.5558 -170.8199 -1.5780 0.2098 2.8517 24.6329 -11.1844 -13.4485 -1.5780 0.2098 2.8517 -148.4559 34.1966 -26.3418 16.5267 56.8297 -7.3888 27.1426 4.8069 15.1702 -14.2071 -8234.9324 -3383.8828 -2107.2845 115.9877 13.2376 87.6519 -83.1075 29.6040 -29.4800 -2271.7615 -1997.7173 -894.1177 -72.9447 35.1718 -33.6644 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 APULGAR 2024-10-07T00:00:00.000 0 Electronic spectrum CONF228 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1531.9534032 RMSD=9.670e-09 PG=C01 [X(C20H17F5N2O2)] 0 2.0762555383 1.1357894011 1.9323217605 0 2.6799390279 -1.817846701 -3.2085432664 0 1.599799404 -2.8848763013 -1.6611558133 0 0.791308596 -1.0390857548 -2.474893405 0 4.7501835866 1.3001468124 1.7864700895 0 -1.3370408867 -1.3478376114 0.8193950816 0 1.0920611097 2.146336975 -1.2809897044 0 0.057220553 -1.3919073127 0.7014739535 0 -0.3288255623 0.7498961987 -0.1535552257 0 -3.3301243191 -2.3952878508 1.543125173 0 -4.0893232367 -2.9438813368 2.7287727229 0 -3.98890456 -1.4532547736 2.5224548026 0 -1.8368101641 -2.5077013577 1.5316085855 0 0.5051192513 -0.3069738093 0.1762183111 0 1.9811956551 -0.2202353429 -0.0029944361 0 2.682946102 -0.8540468651 -1.0399015217 0 2.7126618994 0.5004498115 0.9294953059 0 -0.027593209 1.8940711716 -0.8497293154 0 -1.1880169142 2.8617531763 -1.0552629856 0 4.0715688637 -0.7669140192 -1.1143903186 0 1.9435107973 -1.6419465881 -2.0894311821 0 -2.5427425074 2.4023051786 -0.5732173495 0 4.0954513333 0.5874220665 0.8501460221 0 4.7868610133 -0.0429268218 -0.1654218712 0 -3.3678446177 1.6334877822 -1.4034179797 0 -2.9688491933 2.6809547473 0.7313645068 0 -4.5907715132 1.1506874326 -0.9390832891 0 -4.1904737845 2.1970331753 1.1982470625 0 -5.0034825532 1.4291345314 0.3643009733 0 -3.8028409003 -2.4983224906 0.5721321175 0 -3.5118000098 -3.3849402786 3.5335516945 0 -5.0390012816 -3.4271785803 2.5333885941 0 -3.3392579251 -0.8925009543 3.1854165049 0 -4.8696940423 -0.9183274498 2.1896775613 0 -1.4984801281 -3.4088126817 1.0119168645 0 -1.4295132516 -2.5003184572 2.5471198901 0 -1.2972141148 0.6173658356 0.1199038698 0 -1.203710948 3.0741914331 -2.1274316484 0 -0.8874818742 3.7862578134 -0.5534914951 0 4.6037432846 -1.258197334 -1.9170809473 0 5.8654024483 0.0379539022 -0.2082078362 0 -3.0440431848 1.4079438674 -2.414164819 0 -2.3346548213 3.272188639 1.3837204411 0 -5.2184142265 0.5552108739 -1.59259512 0 -4.5050071524 2.4162966077 2.2123740297 0 -5.9507867734 1.0483474146 0.7284749719 Gaussian 16 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C20H17F5N2O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=checkscrf=(smd,Solvent=Water) guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.0763,1.1358,1.9323;2.6799,-1.8178,-3.2085;1.5998,-2.8849,-1.6612;.7913,-1.0391,-2.4749;4.7502,1.3001,1.7865;-1.337,-1.3478,.8194;1.0921,2.1463,-1.281;.0572,-1.3919,.7015;-.3288,.7499,-.1536;-3.3301,-2.3953,1.5431;-4.0893,-2.9439,2.7288;-3.9889,-1.4533,2.5225;-1.8368,-2.5077,1.5316;.5051,-.307,.1762;1.9812,-.2202,-.003;2.6829,-.854,-1.0399;2.7127,.5004,.9295;-.0276,1.8941,-.8497;-1.188,2.8618,-1.0553;4.0716,-.7669,-1.1144;1.9435,-1.6419,-2.0894;-2.5427,2.4023,-.5732;4.0955,.5874,.8501;4.7869,-.0429,-.1654;-3.3678,1.6335,-1.4034;-2.9688,2.681,.7314;-4.5908,1.1507,-.9391;-4.1905,2.197,1.1982;-5.0035,1.4291,.3643;-3.8028,-2.4983,.5721;-3.5118,-3.3849,3.5336;-5.039,-3.4272,2.5334;-3.3393,-.8925,3.1854;-4.8697,-.9183,2.1897;-1.4985,-3.4088,1.0119;-1.4295,-2.5003,2.5471;-1.2972,.6174,.1199;-1.2037,3.0742,-2.1274;-.8875,3.7863,-.5535;4.6037,-1.2582,-1.9171;5.8654,.038,-.2082;-3.044,1.4079,-2.4142;-2.3347,3.2722,1.3837;-5.2184,.5552,-1.5926;-4.505,2.4163,2.2124;-5.9508,1.0483,.7285; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check scrf=(smd, 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 CONF228 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 44 45 46 19 19 19 19 19 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1 1 1 1 1 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1458 A 1284 A 1284 1869 1458 106 106 2911.1596767140 46 46 46 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 -0.0499777357 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.959605 0.000000 5.413487 2.167870 0.000000 5.079834 2.170630 2.173193 0.000000 2.682942 6.241631 6.271002 6.269284 0.000000 4.365501 5.708005 4.140127 3.934150 6.708305 0.000000 3.509304 4.685250 5.071039 3.415081 4.848423 4.745673 0.000000 3.461320 4.727400 3.192260 3.279128 5.517995 1.399933 4.185717 0.000000 3.206901 4.997892 4.382240 3.137478 5.464687 2.522621 2.289121 2.338253 0.000000 6.469074 7.683271 5.900107 5.913541 8.888579 2.365020 6.939575 3.631701 4.666766 0.000000 7.435887 9.074282 7.186172 7.384237 9.850715 3.710544 8.296702 4.869537 6.007757 1.510992 0.000000 6.620995 8.800610 7.126412 6.927876 9.192092 3.153396 7.296538 4.437439 5.040941 1.510134 1.508184 0.000000 5.361686 6.583765 4.705985 5.011576 7.612697 1.449931 6.176493 2.349781 3.965569 1.497584 2.587908 2.593288 0.000000 2.762958 4.297579 3.349604 2.765192 4.816256 2.211476 2.913192 1.285919 1.386070 4.575870 5.880282 5.197599 3.487824 0.000000 2.365013 3.649130 3.161530 2.862976 3.630570 3.599792 2.832754 2.360248 2.509984 5.944027 7.192496 6.598509 4.707938 1.489444 0.000000 3.627897 2.373168 2.383995 2.381540 4.111253 4.456580 3.404606 3.196266 3.525480 6.723427 8.027076 7.587030 5.456687 2.553657 1.403334 0.000000 1.346971 4.743304 4.405720 4.201384 2.350620 4.452907 3.197114 3.268697 3.238189 6.728826 7.833761 7.159991 5.487186 2.468320 1.387071 2.390412 0.000000 3.569451 5.164598 5.113234 3.451835 5.489029 3.874352 1.226071 3.634705 1.372784 5.918705 7.260104 6.186130 5.321620 2.486152 3.036854 3.864627 3.552016 0.000000 4.749746 6.441766 6.415822 4.598872 6.765818 4.610554 2.400318 4.767638 2.451780 6.243134 7.512782 6.266126 5.995321 3.797906 4.544208 5.365795 4.972958 1.524872 0.000000 4.109016 2.725173 3.300661 3.561622 3.626052 5.773219 4.170402 4.450053 4.752619 8.031130 9.279507 8.869551 6.703775 3.820573 2.429757 1.393346 2.762301 4.894284 6.390146 0.000000 4.889574 1.351177 1.358835 1.356316 5.617467 4.394291 3.966061 3.377834 3.825185 6.447807 7.829764 7.516558 5.305873 2.997381 2.525055 1.506341 3.780922 4.233856 5.582050 2.499003 0.000000 5.405269 7.213254 6.804304 5.155137 7.744007 4.178116 3.711908 4.772913 2.794280 5.302431 6.471226 5.151690 5.388580 4.146240 5.260123 6.174904 5.787441 2.580840 1.509550 7.354314 6.227467 0.000000 2.355624 4.925642 4.959009 4.961731 1.346608 5.766988 3.999038 4.499684 4.539608 8.032182 9.109878 8.503987 6.725764 3.760932 2.418726 2.765011 1.387792 4.647193 6.059555 2.386252 4.271071 7.027473 0.000000 3.624539 4.104881 4.524517 4.721274 2.369615 6.338362 4.437219 4.994072 5.176771 8.621960 9.776428 9.285891 7.268290 4.303458 2.815951 2.418489 2.407572 5.234425 6.702846 1.391525 3.787257 7.737477 1.380857 0.000000 6.404146 7.193461 6.720084 5.058583 8.728624 4.237141 4.490964 5.031367 3.402724 4.991450 6.208691 5.032512 5.301688 4.610910 5.831784 6.552255 6.610508 3.395844 2.526162 7.822425 6.277705 1.400395 7.865977 8.416782 0.000000 5.411369 8.226232 7.587831 6.185271 7.912228 4.347610 4.563593 5.074071 3.388480 5.153418 6.073210 4.619546 5.370666 4.615665 5.784387 6.897565 6.088795 3.430748 2.529049 8.053701 7.125703 1.400409 7.368944 8.268905 2.411158 0.000000 7.259094 8.174709 7.424980 6.010042 9.731620 4.463366 5.779516 5.546174 4.352226 4.508274 5.519974 4.373214 5.203117 5.416343 6.778381 7.545601 7.566673 4.624197 3.810509 8.873785 7.198538 2.427927 8.886455 9.484896 1.394365 2.786170 0.000000 6.398203 9.096243 8.217618 6.984453 9.004764 4.566368 5.835611 5.583026 4.339804 4.684928 5.364862 3.888285 5.271185 5.418781 6.736147 7.846165 7.113642 4.649255 3.812467 9.077148 7.948104 2.428012 8.447993 9.352516 2.786209 1.394463 2.413143 0.000000 7.257233 9.074308 8.143494 6.908889 9.857647 4.621848 6.354291 5.803678 4.752048 4.337737 5.054669 3.741011 5.185470 5.778766 7.186171 8.140386 7.792354 5.142909 4.315708 9.453344 7.982046 2.807355 9.150690 9.914555 2.417003 2.416924 1.395232 1.395033 0.000000 7.044193 7.535449 5.858799 5.702626 9.437013 2.732201 6.997642 4.017581 4.811063 1.084852 2.220742 2.220483 2.187684 4.849462 6.243039 6.882422 7.181373 5.963833 6.181920 8.237018 6.390450 5.188046 8.484228 8.964147 4.600421 5.248410 4.027391 4.752751 4.112135 0.000000 7.363919 9.287048 7.305032 7.753786 9.657262 4.030634 8.658543 4.973002 6.389285 2.230295 1.084313 2.231895 2.753709 6.072990 7.259168 8.105355 7.785968 7.695506 8.091870 9.271726 8.025982 7.162181 8.991696 9.680869 7.041237 6.703889 6.460694 6.088733 5.953535 3.104964 0.000000 8.474010 9.754064 7.871593 8.048502 10.896496 4.578858 9.121594 5.785302 6.844953 2.228381 1.083346 2.235889 3.478941 6.784482 8.124093 8.889200 8.836686 8.054526 8.201168 10.167880 8.562301 7.061529 10.118723 10.737053 6.625825 6.696425 5.763317 5.842462 5.318833 2.497477 1.826049 0.000000 5.917093 8.830046 7.200910 7.008721 8.497283 3.132772 6.987124 4.237386 4.786325 2.226112 2.231431 1.084437 2.757046 4.917047 6.239001 7.356747 6.607210 5.917306 6.058517 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4.955451 0.000000 6.710525 9.946746 8.965229 7.871538 9.331974 5.113229 6.603305 6.131815 5.080847 4.997958 5.401015 3.916113 5.641673 6.055039 7.343704 8.540440 7.577004 5.449443 4.677425 9.734364 8.749757 3.407374 8.897659 9.901541 3.870385 2.150166 3.397176 1.084187 2.153681 5.228471 6.032107 5.876598 3.640594 3.354583 6.664248 5.808943 4.231373 5.492294 4.755344 10.654747 10.911513 4.955406 2.475812 4.295391 0.000000 8.117284 9.909824 8.842620 7.750793 10.756092 5.199675 7.405757 6.484730 5.698552 4.403425 4.837781 3.650392 5.496845 6.619713 8.066021 9.015964 8.683084 6.187908 5.399457 10.350794 8.803307 3.891320 10.057542 10.829913 3.399845 3.399613 2.154267 2.153803 1.083977 4.149335 5.785426 4.911150 4.077197 2.678000 6.306318 6.028467 4.712944 5.898727 5.897173 11.122824 11.896243 4.295888 4.295489 2.483328 2.482644 0.000000 C20H17F5N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 395.2182159999997 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;1;2;3;4;5;8;9;6;7;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nF0F0F0F0F0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.6761,-.8497,2.5068;-3.4544,1.0758,-2.8455;-2.1752,2.4471,-1.7579;-1.411,.5103,-2.3804;-4.3106,-1.1275,2.9312;1.2809,1.4965,.3138;-1.2562,-2.4061,-.6103;-.1098,1.4714,.472;.2535,-.7779,-.0536;3.2979,2.7261,.4279;4.2297,3.5105,1.3222;4.1954,2.0049,1.4051;1.8258,2.7845,.6965;-.5734,.2934,.246;-2.0469,.1256,.3844;-2.9761,.532,-.5855;-2.5349,-.4333,1.5563;-.095,-2.0409,-.4634;1.0691,-2.9906,-.7244;-4.3439,.3863,-.3636;-2.5073,1.1355,-1.8837;2.4557,-2.4046,-.612;-3.8979,-.5796,1.7724;-4.8127,-.1723,.8215;3.0516,-1.7763,-1.7126;3.1415,-2.4217,.6088;4.3042,-1.1751,-1.595;4.3932,-1.819,.729;4.9766,-1.1927,-.3726;3.5681,2.6627,-.6208;3.7874,4.0738,2.1363;5.0887,3.9805,.8587;3.7249,1.5557,2.2728;5.0314,1.4472,1.0016;1.3327,3.5616,.1053;1.6215,2.9523,1.7583;1.2447,-.5646,-.0075;.8944,-3.3979,-1.7237;.9349,-3.8153,-.0183;-5.0524,.7019,-1.1168;-5.8713,-.2957,1.0108;2.5258,-1.7534,-2.6615;2.6862,-2.9023,1.4685;4.7525,-.6908,-2.4552;4.9102,-1.8354,1.6818;5.9473,-.7194,-.2784; 0.2306048 0.1087632 0.1010155 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= 1284 RedAO= T EigKep= 1.46D-06 NBF= 1284 NBsUse= 1279 1.00D-06 EigRej= 7.21D-07 NBFU= 1279 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= 1430 1426 1426 1430 1430 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1531.95832152398 -1532.05334839709 -0.095026873109 -1532.05339317925 -0.000044782168 -1532.05399369264 -0.000600513383 -1532.05404565073 -0.000051958092 -1532.05404928407 -0.000003633343 -1532.05405062337 -0.000001339295 -1532.05405068206 -0.000000058698 -1532.05405068989 -0.000000007826 -1532.05405069017 -0.000000000281 -1532.05405068961 0.000000000559 -1532.05405069 11 1.525799695247e+03 -9.418130628109e+03 3.449151138443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1411301380 LenY= 1409174158 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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1.27580 1.27876 1.28067 1.28706 1.28874 1.29292 1.29504 1.30227 1.30602 1.30943 1.31263 1.31478 1.31738 1.32000 1.32231 1.33106 1.33245 1.33988 1.34353 1.34408 1.35022 1.35161 1.35379 1.36189 1.36262 1.36561 1.36856 1.37407 1.37531 1.37665 1.38023 1.38634 1.39261 1.39467 1.39893 1.40491 1.40894 1.41482 1.41667 1.41837 1.41999 1.42362 1.42755 1.43188 1.43442 1.43688 1.44105 1.44505 1.44734 1.45204 1.45455 1.45715 1.46721 1.46812 1.47344 1.47523 1.47804 1.48250 1.49119 1.49259 1.49902 1.50167 1.50484 1.50670 1.51026 1.51144 1.52172 1.52397 1.52721 1.53432 1.53892 1.54199 1.54531 1.54760 1.55100 1.55907 1.56083 1.56362 1.56848 1.57362 1.58112 1.58498 1.59228 1.59402 1.59769 1.60165 1.61318 1.61633 1.61951 1.62548 1.63135 1.63753 1.63883 1.64944 1.65883 1.66129 1.66529 1.66698 1.67456 1.67964 1.68585 1.68895 1.70105 1.70817 1.71357 1.72509 1.72926 1.73763 1.74461 1.74978 1.75255 1.77031 1.77141 1.77582 1.78443 1.78797 1.79212 1.79775 1.80026 1.80676 1.81795 1.82136 1.83001 1.83718 1.83999 1.84540 1.85565 1.86514 1.88306 1.88445 1.88664 1.89397 1.89564 1.90136 1.91030 1.91609 1.93198 1.93481 1.94062 1.94702 1.94861 1.95957 1.96644 1.97318 1.98163 1.98630 2.00050 2.00333 2.01579 2.03152 2.03157 2.03827 2.04407 2.04936 2.06016 2.06654 2.07387 2.07847 2.08334 2.09112 2.10389 2.10977 2.12004 2.12740 2.13606 2.14762 2.15877 2.16348 2.17104 2.18421 2.19498 2.19833 2.20579 2.21225 2.22283 2.22736 2.23510 2.24411 2.24757 2.25482 2.26132 2.26268 2.27185 2.27544 2.29404 2.31468 2.32265 2.33897 2.34366 2.34763 2.35257 2.35765 2.36300 2.37641 2.38532 2.38963 2.39912 2.40078 2.40532 2.41350 2.41752 2.42326 2.43135 2.44512 2.46542 2.47851 2.49588 2.50513 2.51189 2.53246 2.53806 2.54430 2.55540 2.56557 2.57505 2.60155 2.61273 2.61677 2.63230 2.64213 2.65938 2.67484 2.68830 2.69162 2.71042 2.71356 2.73177 2.73806 2.74773 2.75468 2.76004 2.77912 2.78031 2.78797 2.79031 2.81189 2.81452 2.82132 2.82682 2.83094 2.83769 2.84090 2.84476 2.85689 2.86365 2.87081 2.88273 2.88423 2.88981 2.89387 2.89963 2.90123 2.91006 2.91698 2.92072 2.92776 2.93043 2.93626 2.93967 2.94775 2.95179 2.95769 2.96228 2.97233 2.97640 2.98094 2.99204 2.99557 3.00562 3.01048 3.01593 3.02544 3.03147 3.03292 3.04099 3.04689 3.06410 3.06936 3.07102 3.07810 3.08379 3.09427 3.09686 3.11087 3.11916 3.12179 3.12382 3.13541 3.14372 3.15066 3.16232 3.16632 3.17627 3.18301 3.19188 3.20038 3.20178 3.20774 3.21132 3.21418 3.23191 3.23733 3.24418 3.24848 3.25500 3.25823 3.26823 3.27773 3.28464 3.28950 3.29781 3.30096 3.30442 3.30942 3.31613 3.31959 3.32299 3.33359 3.34181 3.34920 3.35464 3.35745 3.37412 3.38249 3.38853 3.39243 3.39608 3.40112 3.40806 3.41004 3.41592 3.42103 3.43415 3.44524 3.44749 3.44972 3.46240 3.46721 3.47052 3.47954 3.48929 3.49922 3.50686 3.51131 3.51316 3.52570 3.52817 3.53446 3.54128 3.54589 3.54860 3.55477 3.57773 3.57905 3.58693 3.60083 3.60548 3.60899 3.61613 3.62207 3.62744 3.63383 3.64376 3.65308 3.65632 3.66992 3.68105 3.68658 3.69889 3.71712 3.72168 3.73016 3.73182 3.74459 3.75130 3.76670 3.78124 3.78266 3.79144 3.79895 3.80316 3.81030 3.81573 3.82119 3.83419 3.84636 3.85273 3.86098 3.86637 3.88292 3.89638 3.91498 3.92486 3.93331 3.94411 3.96518 3.97284 3.97473 3.98522 3.99560 4.00343 4.01894 4.02221 4.02639 4.05462 4.07649 4.08857 4.10941 4.11818 4.12597 4.13813 4.14043 4.15661 4.16694 4.17464 4.18545 4.19562 4.20247 4.20970 4.21524 4.22534 4.23271 4.24314 4.25066 4.25620 4.27146 4.29600 4.30416 4.30857 4.31699 4.33151 4.33584 4.33882 4.34403 4.34908 4.35415 4.35866 4.36416 4.37414 4.37739 4.38069 4.38758 4.39875 4.40855 4.41222 4.42130 4.43379 4.43961 4.44268 4.44654 4.46396 4.47990 4.48226 4.49158 4.50420 4.51012 4.52566 4.52973 4.53878 4.54506 4.55138 4.55901 4.56699 4.56925 4.58319 4.59071 4.60894 4.61319 4.63616 4.63789 4.65053 4.65393 4.66184 4.68086 4.68275 4.68962 4.69623 4.70244 4.71216 4.71928 4.72341 4.72850 4.73224 4.74185 4.74629 4.75244 4.75637 4.76117 4.77022 4.77484 4.77823 4.78358 4.79782 4.80036 4.80410 4.80796 4.81115 4.83067 4.83288 4.84554 4.85232 4.85771 4.87306 4.87541 4.88616 4.89517 4.91078 4.92897 4.94550 4.95307 4.97028 4.97958 5.01386 5.01718 5.03863 5.04233 5.10558 5.12544 5.13847 5.16379 5.16707 5.17041 5.19721 5.20116 5.21339 5.22675 5.23525 5.28313 5.29118 5.29996 5.30874 5.31368 5.31631 5.33443 5.36558 5.37617 5.37964 5.39251 5.42048 5.50195 5.53470 5.57069 5.61138 5.61773 5.62892 5.65966 5.66525 5.68832 5.70591 5.75946 5.77057 5.77534 5.78294 5.80564 5.82158 5.84851 5.85415 5.90219 5.92457 5.93118 5.95819 5.96050 5.97542 6.00060 6.01150 6.03499 6.06868 6.23259 6.26333 6.28908 6.34633 6.41293 6.41523 6.43374 6.47336 6.47831 6.50433 6.53248 6.54159 6.55529 6.56311 6.57950 6.59536 6.60023 6.60525 6.61362 6.61402 6.61964 6.62816 6.63229 6.63450 6.63862 6.67622 6.68250 6.70161 6.70604 6.71154 6.73395 6.73768 6.75586 6.76275 6.79055 6.79279 6.80045 6.82414 6.83940 6.84245 6.85919 6.88742 6.89129 6.90322 6.93835 6.95625 6.98363 7.00712 7.00790 7.03154 7.04916 7.10596 7.10825 7.12077 7.13240 7.15722 7.17749 7.17874 7.19078 7.19534 7.20297 7.21500 7.24404 7.25437 7.27085 7.27324 7.28906 7.29367 7.32519 7.32805 7.33413 7.34003 7.34255 7.35595 7.37254 7.38135 7.38649 7.39194 7.40532 7.41160 7.41299 7.41721 7.42154 7.45531 7.45762 7.46233 7.46334 7.47833 7.48916 7.50248 7.51393 7.54107 7.55296 7.56041 7.57763 7.59864 7.60622 7.61734 7.62413 7.62723 7.64388 7.65070 7.65611 7.67558 7.69229 7.70110 7.70367 7.71336 7.72218 7.74964 7.75704 7.79025 7.79113 7.81020 7.84335 7.86822 7.87217 7.90158 7.91950 7.92178 7.94876 7.95520 7.96135 7.96920 7.97583 7.98255 7.98545 8.00010 8.00707 8.06339 8.10065 8.10777 8.14007 8.15597 8.16703 8.19243 8.26855 8.29840 8.30692 8.32452 8.32794 8.35797 8.37514 8.40002 8.41147 8.41333 8.45513 8.45840 8.48663 8.52114 8.54802 8.61598 8.77136 8.80554 8.96977 8.98219 9.08206 9.10145 9.15706 9.38496 9.39226 10.31151 10.38873 10.47819 10.59717 10.67852 10.85728 11.10253 11.18635 11.30735 11.51786 14.42881 14.43854 14.50120 14.53624 14.54941 14.67326 14.85336 14.91328 15.09777 15.18531 19.29712 19.31401 19.32603 19.33131 19.34323 19.35592 19.35798 19.36621 19.36859 19.37851 19.38678 19.38993 19.40561 19.40892 19.41250 19.45654 19.46062 19.46458 19.47842 19.51738 19.63444 19.69813 19.80618 19.85277 19.87189 24.00884 24.06818 24.30837 24.42178 24.44730 24.49706 24.67370 24.75068 24.94629 24.97717 24.98697 24.99622 25.09675 25.19086 25.36874 25.38403 25.40155 25.40853 25.78936 25.79560 36.16687 36.30127 50.26147 50.45200 66.99052 67.00414 67.05300 67.06116 67.06839 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 F F F F F O O N N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.577984 -0.543152 -0.464781 -0.486664 -0.533100 -0.464082 -0.773901 -0.541707 -0.863277 0.055091 -0.410046 -0.306934 -0.077599 0.747492 0.580465 -0.048813 0.189605 0.545360 -0.153258 -0.249429 1.845162 0.711859 0.462152 -0.188586 -0.344616 -0.377691 -0.371714 -0.225694 -0.197147 0.136431 0.169576 0.170295 0.173710 0.171655 0.170355 0.165617 0.458694 0.175405 0.173595 0.161769 0.178568 0.150049 0.151168 0.156834 0.150484 0.148783 -0.00000 3.6765 0.8987 0.6383 3.8382 -132.9286 -167.9607 -169.7545 -1.5981 -0.1164 2.5999 23.9527 -11.0794 -12.8733 -1.5981 -0.1164 2.5999 -147.5223 33.5707 -25.0149 15.5087 54.9430 -6.2402 23.9127 4.1225 14.7086 -13.1769 -8245.3063 -3377.0313 -2091.8333 115.0434 9.1198 81.9832 -85.9573 25.4389 -33.2576 -2262.5679 -1984.5345 -891.5816 -73.7674 32.6000 -31.2065 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES08 APULGAR 2024-10-07T00:00:00.000 0 Single Point CONF228 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1532.0540507 RMSD=7.103e-09 Dipole=-1.3776974,-0.20275,0.5840562 Quadrupole=16.6088591,-8.6592027,-7.9496564,-3.3353095,-4.8180115,-1.4478577 PG=C01 [X(C20H17F5N2O2)] 0 2.0762555383 1.1357894011 1.9323217605 0 2.6799390279 -1.817846701 -3.2085432664 0 1.599799404 -2.8848763013 -1.6611558133 0 0.791308596 -1.0390857548 -2.474893405 0 4.7501835866 1.3001468124 1.7864700895 0 -1.3370408867 -1.3478376114 0.8193950816 0 1.0920611097 2.146336975 -1.2809897044 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