Gaussian 16 GINC-GRINYON ALCAMI Optimization Benzpyrimoxan CONF54 water EM64L-G16RevC.01 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 88 88 618 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C16H15F3N2O3)] C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.17800959999977 0 1 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4736,1.6055,.7486;-5.364,1.6999,-1.3982;-4.0984,2.9561,-.1994;4.0598,.9287,1.0754;2.8203,.7967,-.8758;.8131,-1.3572,-.0232;2.0713,-3.2637,.1399;4.3876,-3.1209,.5881;2.9432,.3652,.4549;3.7817,2.9214,-.2601;3.9552,2.3482,1.1342;2.6305,2.2069,-.9442;3.0857,-1.1271,.4349;1.9787,-1.9502,.1786;4.2753,-1.7889,.6288;-.3641,-2.1622,-.1858;-1.5119,-1.2021,-.2192;-2.0425,-.7718,-1.4281;-2.0265,-.6903,.968;-3.5688,.6705,-.2676;-3.0681,.1609,-1.4581;-3.0492,.2413,.9494;3.2754,-3.7816,.3464;-4.6283,1.7253,-.2822;2.0379,.6578,1.0152;3.5764,3.9915,-.1996;4.7007,2.7929,-.8366;3.1045,2.6288,1.7686;4.8633,2.7118,1.6134;2.5618,2.4665,-2.0001;1.6787,2.4771,-.4685;-.459,-2.8587,.6485;-.3016,-2.7367,-1.1112;5.1866,-1.2412,.8309;-1.6537,-1.166,-2.3585;-1.6267,-1.023,1.9177;-3.4619,.4797,-2.4136;-3.4309,.6242,1.8864;3.3413,-4.8623,.3145; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6461680/Gau-3664437.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6461680/" 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 Benzpyrimoxan CONF54 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 19 19 19 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 0 0 2 2 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 -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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3384 1.3369 1.3425 1.3962 1.4245 1.4043 1.4245 1.3233 1.4354 1.3173 1.327 1.3374 1.3161 1.4992 1.1042 1.5176 1.5178 1.0912 1.0925 1.0977 1.0891 1.0895 1.0979 1.4031 1.375 1.0822 1.4969 1.091 1.091 1.3886 1.3914 1.3866 1.0826 1.3835 1.0828 1.3884 1.3911 1.4952 1.0814 1.0818 1.0831 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 111.2163 111.1806 119.2326 116.6382 115.7637 111.5379 109.3725 108.8569 107.5505 109.1265 110.393 108.8465 109.9359 110.1334 110.1178 110.1699 107.6308 110.2934 109.6 106.837 110.2326 111.9269 107.8525 110.083 106.9039 109.7799 111.8695 110.2642 107.8527 120.7568 124.0156 115.2123 120.2811 117.3834 122.3352 123.2143 116.0364 120.7487 105.7629 110.0441 110.1473 111.0923 111.2745 108.509 120.7387 120.0348 119.181 120.6543 119.8788 119.4669 120.6353 119.9215 119.4431 120.1477 120.408 119.3941 119.6727 119.1265 121.2007 119.7073 119.1766 121.1161 126.8335 116.103 117.0632 107.0766 106.4914 112.1421 106.6236 112.6226 111.497 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 3 62.0576 -179.0992 -58.4082 -57.2597 64.2787 -179.1214 -62.2123 177.8643 58.0953 57.3193 179.0297 -64.2398 4.5806 -175.213 173.0516 52.9836 -66.6072 179.7112 -0.5057 0.1084 179.8886 0.043 179.778 0.1225 -179.6558 164.001 -17.4872 -74.7101 103.8017 44.2503 -137.2379 52.1934 -68.9688 170.9933 172.8842 51.722 -68.3159 -68.683 170.1549 50.1169 -52.2495 -170.9576 69.0207 -172.8284 68.4635 -51.5582 68.6044 -50.1037 -170.1254 -0.9347 179.2762 -179.5713 0.6396 -178.9828 1.2943 -0.3963 179.8808 96.8981 -80.6296 -143.7229 38.7494 -22.7042 159.7681 -177.2414 2.727 0.3072 -179.7245 177.2291 -2.8915 -0.3371 179.5424 0.0467 179.9165 -179.9218 -0.052 0.0128 -179.9423 -179.8672 0.1777 -0.3755 179.7574 177.029 -2.8381 0.346 -179.6997 -177.0847 2.8695 146.2883 25.4227 -94.3941 -36.2877 -157.1534 83.0299 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 642 A 618 A 984 642 2055.3892639528 39 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= 618 RedAO= T EigKep= 1.11D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.28D-07 NBFU= 616 Berny optimization. local minimum Step number 18 out of a maximum of 215 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00036 0.00156 0.00369 0.00714 0.00813 0.01424 0.01609 0.01628 0.01713 0.01972 0.02207 0.02239 0.02246 0.02256 0.02259 0.02262 0.02272 0.02296 0.02513 0.02535 0.02686 0.02752 0.03580 0.03803 0.03965 0.04980 0.05061 0.05195 0.05968 0.06262 0.06768 0.06912 0.07036 0.07192 0.07841 0.08616 0.10269 0.10440 0.10661 0.11162 0.11564 0.11601 0.11858 0.12663 0.13656 0.14349 0.15690 0.15997 0.16001 0.16003 0.16018 0.16212 0.18149 0.20382 0.21762 0.21997 0.22448 0.22931 0.23359 0.23457 0.23640 0.23832 0.24124 0.24724 0.24904 0.25007 0.25022 0.25447 0.25892 0.26268 0.28820 0.29916 0.31079 0.33084 0.33589 0.33800 0.33930 0.34291 0.34447 0.34650 0.34713 0.34770 0.34889 0.35166 0.35323 0.35665 0.35707 0.35727 0.35793 0.35933 0.36349 0.39267 0.40833 0.42673 0.43306 0.43510 0.44107 0.44818 0.47097 0.47351 0.47954 0.48259 0.50317 0.53620 0.55561 0.56485 0.57002 0.60013 0.61347 0.62840 0.65407 -2.62966481e-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 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 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 2.56265 2.55903 2.57977 2.67130 2.73626 2.68804 2.73633 2.52912 2.75869 2.51146 2.53115 2.55156 2.51034 2.84062 2.07853 2.88018 2.87941 2.06672 2.06685 2.07408 2.05891 2.05905 2.07418 2.66349 2.60664 2.04587 2.83797 2.06094 2.05973 2.63986 2.64218 2.62999 2.04863 2.62787 2.04877 2.63586 2.63863 2.83394 2.04577 2.04640 2.04923 1.93534 1.93387 2.07972 2.03008 2.01601 1.93938 1.91807 1.90051 1.88768 1.89291 1.92527 1.90918 1.91724 1.91346 1.92074 1.91244 1.89069 1.92252 1.89556 1.84868 1.93508 1.95856 1.90054 1.91566 1.85061 1.89749 1.95947 1.93735 1.90041 2.10361 2.15986 2.01967 2.10609 2.04249 2.13461 2.14860 2.03752 2.09705 1.84966 1.89864 1.90138 1.95051 1.94865 1.91291 2.09896 2.09878 2.08494 2.10354 2.08928 2.09036 2.10317 2.08932 2.09070 2.10680 2.09219 2.08321 2.08386 2.09830 2.10102 2.08405 2.09870 2.10043 2.21735 2.02408 2.04176 1.86276 1.84815 1.96705 1.85050 1.97126 1.95509 1.09091 -3.10360 -0.99295 -1.00086 1.12148 -3.12265 -1.09850 3.07799 0.98990 1.00975 3.12996 -1.11235 0.01910 -3.12071 -3.12201 1.06144 -1.02301 3.13312 -0.01035 0.00342 -3.13901 -0.00205 3.13306 0.00272 -3.13803 2.84152 -0.31058 -1.32176 1.80933 0.74584 -2.40626 0.91641 -1.18225 2.97146 3.02642 0.92775 -1.20172 -1.18103 3.00348 0.87401 -0.92056 -2.97410 1.17749 -3.02843 1.20121 -0.93039 1.17751 -0.87603 -3.00763 -0.00073 -3.14050 -3.13262 0.01079 -3.13577 0.01251 -0.00422 -3.13913 1.60406 -1.50309 -2.61348 0.56256 -0.46389 2.71215 -3.10312 0.03827 0.00430 -3.13749 3.10199 -0.03942 -0.00543 3.13635 -0.00159 -3.14006 3.14021 0.00174 0.00382 3.14075 -3.13796 -0.00102 -0.00005 3.13841 3.09364 -0.05108 -0.00106 -3.13799 -3.09499 0.05126 2.57519 0.46229 -1.62585 -0.61366 -2.72656 1.46849 0.00002 0.00003 -0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 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0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00003 -0.00003 0.00001 -0.00003 0.00003 0.00004 0.00000 0.00003 0.00004 -0.00003 -0.00004 -0.00002 0.00001 -0.00002 -0.00004 0.00000 0.00000 0.00002 -0.00036 0.00000 -0.00023 -0.00021 -0.00021 0.00027 -0.00011 0.00007 0.00009 -0.00027 0.00020 0.00011 0.00009 0.00016 0.00013 0.00015 0.00012 0.00016 0.00013 0.00002 0.00003 0.00002 0.00001 0.00002 0.00001 0.00003 0.00003 0.00003 0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00003 -0.00043 -0.00006 -0.00040 -0.00003 0.00026 -0.00022 0.00023 -0.00025 0.00036 0.00035 0.00036 0.00034 0.00033 0.00032 0.00000 -0.00006 0.00001 -0.00004 0.00003 0.00002 0.00001 0.00001 -0.00003 -0.00004 0.00003 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00002 -0.00002 0.00002 -0.00001 -0.00005 -0.00004 -0.00005 -0.00006 -0.00004 -0.00006 0.00008 0.00008 -0.00007 0.00001 -0.00002 -0.00000 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0.00002 0.00003 0.00005 -0.00050 -0.00034 0.00008 0.00010 0.00009 0.00022 0.00004 0.00007 0.00004 -0.00014 0.00016 -0.00002 0.00001 0.00046 0.00051 0.00044 0.00050 0.00047 0.00052 0.00002 0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00004 0.00004 0.00005 -0.00000 -0.00002 -0.00002 0.00003 0.00001 0.00001 -0.00003 -0.00004 -0.00004 -0.00030 -0.00013 -0.00035 -0.00018 0.00018 -0.00013 0.00023 -0.00008 0.00039 0.00036 0.00044 0.00041 0.00033 0.00030 -0.00005 -0.00008 -0.00002 -0.00004 0.00006 0.00006 0.00003 0.00003 -0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00003 0.00005 0.00005 -0.00002 -0.00003 -0.00005 -0.00006 -0.00036 -0.00030 -0.00034 -0.00033 -0.00027 -0.00032 2.56273 2.55911 2.57970 2.67131 2.73624 2.68804 2.73633 2.52916 2.75858 2.51146 2.53114 2.55156 2.51033 2.84061 2.07852 2.88020 2.87941 2.06671 2.06684 2.07407 2.05890 2.05905 2.07417 2.66346 2.60664 2.04587 2.83799 2.06094 2.05974 2.63984 2.64216 2.62998 2.04863 2.62785 2.04877 2.63586 2.63863 2.83386 2.04576 2.04639 2.04923 1.93533 1.93387 2.07971 2.03006 2.01602 1.93935 1.91809 1.90048 1.88769 1.89290 1.92530 1.90916 1.91722 1.91345 1.92074 1.91243 1.89074 1.92252 1.89557 1.84870 1.93505 1.95854 1.90055 1.91565 1.85063 1.89749 1.95947 1.93733 1.90043 2.10360 2.15990 2.01965 2.10606 2.04248 2.13464 2.14860 2.03750 2.09708 1.84970 1.89869 1.90143 1.95045 1.94862 1.91287 2.09897 2.09876 2.08495 2.10354 2.08926 2.09038 2.10316 2.08930 2.09072 2.10681 2.09221 2.08318 2.08385 2.09832 2.10101 2.08404 2.09872 2.10041 2.21734 2.02408 2.04176 1.86270 1.84811 1.96705 1.85048 1.97128 1.95517 1.09096 -3.10354 -0.99286 -1.00090 1.12142 -3.12268 -1.09853 3.07794 0.98980 1.00977 3.12999 -1.11230 0.01860 -3.12104 -3.12193 1.06154 -1.02292 3.13334 -0.01031 0.00349 -3.13898 -0.00219 3.13323 0.00269 -3.13802 2.84197 -0.31007 -1.32131 1.80982 0.74630 -2.40574 0.91643 -1.18223 2.97149 3.02641 0.92775 -1.20172 -1.18100 3.00353 0.87406 -0.92056 -2.97412 1.17747 -3.02841 1.20122 -0.93038 1.17749 -0.87607 -3.00767 -0.00103 -3.14064 -3.13297 0.01060 -3.13559 0.01239 -0.00399 -3.13920 1.60445 -1.50273 -2.61304 0.56296 -0.46355 2.71245 -3.10317 0.03820 0.00428 -3.13754 3.10205 -0.03936 -0.00540 3.13637 -0.00160 -3.14007 3.14023 0.00175 0.00381 3.14076 -3.13797 -0.00102 -0.00002 3.13844 3.09369 -0.05103 -0.00108 -3.13802 -3.09504 0.05121 2.57483 0.46199 -1.62619 -0.61399 -2.72683 1.46817 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.001456 0.000362 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.104603e-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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3561 1.3542 1.3652 1.4136 1.448 1.4225 1.448 1.3384 1.4598 1.329 1.3394 1.3502 1.3284 1.5032 1.0999 1.5241 1.5237 1.0937 1.0937 1.0976 1.0895 1.0896 1.0976 1.4095 1.3794 1.0826 1.5018 1.0906 1.09 1.397 1.3982 1.3917 1.0841 1.3906 1.0842 1.3948 1.3963 1.4997 1.0826 1.0829 1.0844 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 110.8866 110.8026 119.1589 116.3149 115.509 111.118 109.8973 108.8914 108.1559 108.4556 110.3098 109.3878 109.8495 109.6333 110.0506 109.5745 108.3287 110.1525 108.6077 105.9217 110.8717 112.2171 108.8928 109.7591 106.0323 108.7183 112.2694 111.0019 108.8855 120.5279 123.7507 115.7188 120.6701 117.0258 122.304 123.1055 116.7414 120.1521 105.9779 108.7842 108.9413 111.7558 111.6494 109.6015 120.2617 120.2512 119.458 120.5242 119.7068 119.769 120.5026 119.7092 119.7882 120.7108 119.8737 119.3593 119.3964 120.2236 120.3797 119.4074 120.2465 120.3456 127.045 115.971 116.984 106.7281 105.8911 112.7039 106.0258 112.9449 112.0185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 62.5047 -177.8231 -56.892 -57.3449 64.2562 -178.9145 -62.9394 176.3561 56.7173 57.8545 179.3336 -63.7332 1.0944 -178.8033 -178.8778 60.816 -58.6139 179.5147 -0.5931 0.1961 -179.8522 -0.1177 179.5113 0.1557 -179.7957 162.807 -17.795 -75.7311 103.6669 42.7333 -137.8687 52.5066 -67.7382 170.2518 173.4012 53.1563 -68.8536 -67.6682 172.087 50.077 -52.7443 -170.4034 67.465 -173.5165 68.8243 -53.3073 67.4665 -50.1926 -172.3242 -0.0416 -179.9375 -179.4861 0.6181 -179.6663 0.7169 -0.2419 -179.8586 91.9058 -86.1206 -149.7415 32.2321 -26.5787 155.3949 -177.7954 2.1928 0.2466 -179.7652 177.7311 -2.2584 -0.3112 179.6994 -0.091 -179.9122 179.9209 0.0996 0.2187 179.9519 -179.7919 -0.0586 -0.003 179.8179 177.2522 -2.9268 -0.0606 -179.7936 -177.3298 2.9372 147.5473 26.4873 -93.1543 -35.1602 -156.2202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX 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4.447677 4.395138 4.125124 6.639605 6.715597 9.021833 9.077609 0.000000 C16H15F3N2O3 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.8757,.1157,-1.1062;5.8233,.3067,1.0596;4.8873,1.8179,-.1886;-3.7362,1.8509,-.7439;-2.2452,1.4481,1.0126;-.9951,-1.1715,-.0434;-2.7048,-2.7296,.1013;-4.9785,-2.0022,.0406;-2.7019,1.0157,-.2632;-2.6987,3.7503,.3768;-3.2607,3.2057,-.931;-1.6683,2.7737,.9302;-3.2044,-.3945,-.1276;-2.2995,-1.4696,-.0188;-4.5415,-.7311,-.0882;-.0168,-2.2519,.0394;1.3317,-1.5913,.015;1.9653,-1.2401,1.2095;1.9444,-1.2858,-1.204;3.792,-.2852,-.0312;3.1939,-.5867,1.1923;3.1714,-.6319,-1.233;-4.0293,-2.9275,.1264;5.0855,.473,-.0637;-1.8573,1.054,-.9668;-2.2357,4.726,.2043;-3.509,3.8772,1.1004;-2.4929,3.2022,-1.7152;-4.1193,3.7781,-1.2806;-1.3582,3.0304,1.9427;-.7803,2.732,.2864;-.1562,-2.9179,-.8129;-.1773,-2.8043,.9652;-5.2986,.0386,-.168;1.4956,-1.4785,2.157;1.4587,-1.5609,-2.1334;3.6813,-.318,2.1209;3.6426,-.398,-2.1795;-4.3538,-3.9574,.227; 0.3817745 0.1087651 0.0905920 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= 632 632 632 632 632 MxSgAt= 39 MxSgA2= 39. 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= 618 RedAO= T EigKep= 1.14D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.66D-07 NBFU= 616 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= 626 626 626 626 626 MxSgAt= 39 MxSgA2= 39. 1 6.08045545e-01 7.87186831e-01 -2.93910552e-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 9 9 9 8 8 8 7 7 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 -0.010825333 -0.000479303 0.012179593 -0.008864060 0.000349315 -0.012945636 0.005881266 0.016858248 0.001034896 0.011090986 -0.003719057 0.006285969 -0.001111087 -0.005112507 -0.011239735 -0.003103065 0.010501755 -0.000129694 -0.008697873 -0.008592549 -0.002094504 0.011716807 -0.005742402 0.001834885 -0.008208859 -0.009768242 0.007110537 0.001863443 0.003367072 -0.001386194 0.001269712 0.012175581 0.003836342 -0.003705323 0.012460919 -0.004302061 0.000051070 0.000563862 0.000341796 0.005368151 0.003292465 0.001234950 0.005582345 0.009338718 0.001406585 -0.009661655 -0.007078941 -0.001915012 0.001262775 -0.001758492 -0.000046561 0.001305145 -0.001741924 -0.004611262 0.001289783 -0.001638259 0.004675619 0.000158902 -0.001466447 0.000021290 -0.001246856 0.001320334 -0.005475356 -0.000886682 0.001870736 0.005481220 -0.000431251 -0.011479220 -0.000140539 0.009398807 -0.012159630 -0.000539513 0.000665276 -0.000341313 -0.001528687 -0.000766267 0.001514324 0.000322069 0.000751051 -0.001517895 -0.000459968 -0.001215976 -0.001247734 0.000580911 0.001177059 -0.000792528 0.000198525 0.000287045 -0.000985647 -0.000884812 -0.000863239 -0.001425456 0.000913037 0.001219656 0.000623147 0.000998962 0.001596880 0.000567661 -0.000507768 -0.000573637 0.001887898 0.000126772 0.000663183 -0.000541347 -0.000810194 0.000811938 -0.000576216 0.000755469 -0.001669119 0.001465080 0.000018445 -0.001676784 0.001383448 -0.000096072 0.000095790 -0.001375454 -0.000244305 0.016858248 0.005097464 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1253.83999518728 -1253.84000879709 -0.000013609810 -1253.84000879760 -0.000000000515 -1253.84000897777 -0.000000180167 -1253.84000898451 -0.000000006744 -1253.84000898474 -0.000000000222 -1253.84000898489 -0.000000000156 -1253.84000898474 0.000000000150 -1253.84000898 8 1.249157459538e+03 -7.021803782663e+03 2.477801044400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 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) PT46103.200S 2024-08-23T12:51:30.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 F F F O O O N N 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 -0.121184 -0.138134 -0.088392 -0.187455 -0.144727 0.012465 -0.227996 -0.221702 -0.923870 -0.226482 -0.231321 -0.147212 0.701992 0.154872 -0.239596 -0.447737 0.097343 -0.021906 0.004928 -0.659876 -0.526623 -0.092251 0.014163 0.968350 0.197308 0.179268 0.173810 0.172108 0.183234 0.179948 0.170290 0.207388 0.203107 0.175428 0.163789 0.163058 0.174422 0.175239 0.173952 -0.00000 -24.72271 -24.72183 -24.71792 -19.17855 -19.14251 -19.14117 -14.32829 -14.32369 -10.43787 -10.29343 -10.28485 -10.24967 -10.23533 -10.22755 -10.21814 -10.21682 -10.21010 -10.20144 -10.19882 -10.19436 -10.19431 -10.18832 -10.18820 -10.16671 -1.32538 -1.23983 -1.23443 -1.10212 -1.08516 -1.01537 -0.99470 -0.89929 -0.88555 -0.83345 -0.81063 -0.78221 -0.76683 -0.74550 -0.70346 -0.69875 -0.68173 -0.65027 -0.64455 -0.63608 -0.61874 -0.60448 -0.59889 -0.58696 -0.57386 -0.56059 -0.55091 -0.52015 -0.50664 -0.50098 -0.49669 -0.48639 -0.48436 -0.48277 -0.46749 -0.46422 -0.46186 -0.45923 -0.44658 -0.44616 -0.44535 -0.43425 -0.43377 -0.42485 -0.42423 -0.42083 -0.41065 -0.40173 -0.38679 -0.38397 -0.37063 -0.35992 -0.35760 -0.35409 -0.35063 -0.33375 -0.31477 -0.31306 -0.28877 -0.28238 -0.27880 -0.27509 -0.27173 -0.26891 -0.04798 -0.04638 -0.03744 -0.02716 0.00386 0.01329 0.01881 0.02275 0.02573 0.03183 0.03437 0.03687 0.04295 0.04514 0.04690 0.05199 0.05671 0.05793 0.05925 0.06566 0.07145 0.07379 0.07568 0.08103 0.08393 0.08958 0.09321 0.09721 0.09832 0.10135 0.10693 0.11089 0.11269 0.11377 0.11771 0.12039 0.12581 0.12701 0.12962 0.13248 0.13418 0.14244 0.14864 0.15293 0.15451 0.15754 0.15888 0.16205 0.16265 0.16594 0.16814 0.17268 0.17431 0.17734 0.17980 0.18460 0.19212 0.19321 0.19632 0.19795 0.20173 0.20183 0.20280 0.20443 0.20878 0.21112 0.21302 0.21559 0.21890 0.21940 0.22484 0.22638 0.23021 0.23238 0.23312 0.23469 0.23830 0.23969 0.24358 0.24642 0.25026 0.25402 0.25512 0.25648 0.25760 0.26062 0.26438 0.26997 0.27009 0.27398 0.27505 0.27667 0.27819 0.28264 0.28449 0.29249 0.29395 0.29676 0.29913 0.30428 0.30541 0.31387 0.31641 0.32035 0.32634 0.32960 0.33304 0.33457 0.34156 0.34394 0.34674 0.34769 0.34893 0.35471 0.35751 0.36606 0.36789 0.37289 0.37986 0.38392 0.38648 0.39817 0.39925 0.40448 0.41015 0.41470 0.41589 0.41949 0.42565 0.43657 0.44067 0.44383 0.45508 0.46470 0.46917 0.47491 0.48341 0.48544 0.50483 0.50896 0.51722 0.52057 0.52160 0.53096 0.54424 0.55062 0.55423 0.55730 0.56038 0.56835 0.57657 0.58467 0.58774 0.59598 0.60382 0.60811 0.61167 0.61838 0.61991 0.62898 0.63552 0.63822 0.64322 0.64711 0.65290 0.65781 0.66430 0.67461 0.68682 0.69212 0.69534 0.69860 0.70183 0.70677 0.71142 0.71559 0.71655 0.71830 0.72300 0.72791 0.73372 0.73786 0.74610 0.75098 0.75692 0.75831 0.76563 0.76935 0.77343 0.77669 0.78217 0.78967 0.79214 0.80633 0.82952 0.84258 0.86143 0.86527 0.87028 0.87727 0.88826 0.89166 0.89749 0.90369 0.90909 0.91910 0.92180 0.94412 0.95039 0.95624 0.96314 0.96836 0.98193 0.98724 0.99720 1.01502 1.01959 1.02369 1.03282 1.03468 1.04620 1.06129 1.06738 1.07186 1.07421 1.08563 1.09782 1.10944 1.11612 1.12608 1.13305 1.13544 1.14656 1.15162 1.16514 1.16931 1.18855 1.20514 1.22548 1.25404 1.25934 1.26901 1.27512 1.29637 1.30689 1.31918 1.32898 1.33937 1.36085 1.36930 1.37803 1.38582 1.39591 1.40109 1.40866 1.41727 1.42315 1.43431 1.44150 1.45015 1.46015 1.46835 1.47898 1.48054 1.49949 1.50295 1.50589 1.51106 1.51752 1.52092 1.52405 1.53765 1.54478 1.55453 1.56135 1.56515 1.57359 1.57587 1.58424 1.58569 1.59475 1.60825 1.61037 1.62322 1.63225 1.64413 1.64564 1.65472 1.65564 1.65912 1.68099 1.68410 1.69212 1.69532 1.70367 1.71340 1.72125 1.72537 1.73164 1.73960 1.74515 1.75881 1.76856 1.77383 1.78093 1.79262 1.79940 1.80542 1.80910 1.82805 1.82941 1.83390 1.86568 1.88070 1.88759 1.89105 1.89975 1.90824 1.92291 1.92488 1.92678 1.93732 1.93950 1.95383 1.95962 1.97615 1.98617 1.99427 2.00324 2.01984 2.02010 2.03594 2.05973 2.07540 2.08136 2.08835 2.11126 2.13516 2.13657 2.14187 2.16040 2.16803 2.17939 2.19458 2.19961 2.21373 2.24113 2.25626 2.26649 2.27444 2.28287 2.29252 2.30185 2.32260 2.33269 2.35984 2.36419 2.37777 2.39086 2.39894 2.41018 2.42251 2.43923 2.45429 2.47861 2.49362 2.53086 2.53423 2.55412 2.58599 2.59439 2.61699 2.62943 2.63624 2.64426 2.65580 2.67460 2.68053 2.68210 2.69041 2.71823 2.72892 2.73211 2.74463 2.74655 2.75877 2.76675 2.77695 2.78792 2.79638 2.80102 2.81190 2.82317 2.82758 2.83101 2.83597 2.84959 2.85372 2.85957 2.86666 2.87089 2.87670 2.87818 2.89909 2.92075 2.92746 2.93440 2.94017 2.94373 2.95393 2.97798 2.98370 2.99583 3.00536 3.02590 3.03239 3.06041 3.07635 3.09190 3.10120 3.11421 3.13671 3.17637 3.18566 3.21518 3.22385 3.23680 3.25424 3.28592 3.30554 3.33857 3.35292 3.37765 3.40396 3.41723 3.44139 3.45388 3.48942 3.50842 3.60345 3.61062 3.64350 3.67006 3.70042 3.71018 3.74246 3.74918 3.75147 3.75993 3.77040 3.77453 3.78536 3.78920 3.81270 3.82343 3.88264 3.90762 3.91048 3.91708 3.92754 3.95048 3.96863 3.99271 3.99388 4.01254 4.05845 4.10092 4.11511 4.13335 4.14451 4.15783 4.17884 4.18313 4.18532 4.24638 4.30939 4.32336 4.39259 4.42122 4.53174 4.69708 4.83992 4.89767 4.91930 4.93857 5.03873 5.10253 5.14087 5.26223 5.37069 5.43083 5.43912 5.57982 5.73923 5.83993 6.31600 6.32889 6.36151 6.37764 6.38323 6.40497 6.46244 6.71374 6.72942 23.48949 23.64287 23.70479 23.78254 23.87477 23.88280 23.89688 23.92732 23.93836 23.94572 23.95450 23.96672 24.05955 24.09432 24.09752 24.17815 35.62596 35.66513 49.94840 49.95248 49.97371 66.74872 66.76169 66.81127 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 F F F O O O N N 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 -0.129870 -0.139007 -0.100530 -0.201721 -0.162191 -0.000761 -0.226512 -0.221296 -1.009415 -0.244748 -0.226707 -0.135868 0.776262 0.203544 -0.252962 -0.446907 0.080764 -0.038425 -0.010981 -0.569378 -0.395854 -0.208518 0.014033 0.906512 0.199192 0.181725 0.176447 0.175288 0.185480 0.182851 0.173247 0.209701 0.208343 0.179045 0.167244 0.166228 0.177350 0.179168 0.179229 -0.00000 6.05502248e-01 7.18574725e-01 -5.20970965e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5390 1.8264 -1.3242 2.7309 -187.3347 -121.7505 -131.1211 -18.7772 3.5764 -1.0505 -40.5993 24.9849 15.6143 -18.7772 3.5764 -1.0505 73.8095 85.3247 -1.7933 -19.8253 46.0348 -1.5335 46.0352 4.9418 -1.3853 6.1247 -12024.7063 -2779.9277 -584.7966 -396.1662 19.1519 -104.5871 -13.1787 -2.3946 2.9414 -2205.7416 -1797.5809 -588.5874 -17.8119 11.9430 -7.4620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1253.840009 6.135E-9 1.069E-5 -20.5126745,8.8410577,11.6716168,23.9898957,-0.7664196,2.0866216 C01 [X(C16H15F3N2O3)] -0.4441016 0.8681798 0.4510331 -0.000016562 0.000004030 0.000006895 -0.000014406 0.000004021 -0.000025792 -0.000015592 -0.000021354 -0.000009071 -0.000002890 0.000000759 -0.000004314 0.000004289 -0.000007557 0.000006451 -0.000032883 -0.000001055 0.000005567 0.000005890 0.000003178 0.000003795 -0.000016824 0.000001293 0.000001995 -0.000004899 -0.000009856 -0.000002742 0.000004191 0.000000590 -0.000004634 -0.000000455 0.000001430 0.000009134 -0.000005050 0.000007257 -0.000001712 -0.000008323 -0.000002654 -0.000005213 0.000035088 -0.000010663 0.000001609 -0.000009072 -0.000006350 0.000019350 0.000024627 0.000009374 0.000002030 -0.000012360 0.000008514 0.000002351 -0.000005898 0.000004248 0.000001980 -0.000002674 0.000002963 -0.000009157 -0.000017933 0.000015316 -0.000000721 0.000008937 -0.000005584 -0.000007184 0.000003502 -0.000001602 -0.000001916 0.000001637 0.000007531 0.000001598 0.000070557 0.000008018 0.000009083 0.000005412 0.000003497 0.000001085 0.000000757 -0.000004761 0.000000362 -0.000001290 -0.000005295 0.000003658 0.000002092 -0.000001480 -0.000005046 -0.000000831 0.000000184 -0.000000485 0.000003235 -0.000001139 0.000000506 0.000006710 -0.000002200 -0.000001797 -0.000005910 0.000001278 -0.000001281 -0.000003773 -0.000000794 0.000002565 -0.000000152 -0.000006711 0.000000726 0.000002481 -0.000000834 0.000002537 -0.000000374 0.000002788 -0.000003266 0.000001974 0.000000458 0.000000730 -0.000000692 0.000004276 -0.000006724 -0.000002534 -0.000001116 0.000007049 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5729,1.635,.5712;-5.306,1.714,-1.5858;-4.1203,2.9972,-.2952;4.1646,.909,.9987;2.7615,.8147,-.8703;.815,-1.3641,.1317;2.0842,-3.3032,.1689;4.4559,-3.1618,.4089;2.9942,.3374,.4493;3.7281,2.957,-.2486;4.0318,2.3463,1.1144;2.5317,2.2444,-.8669;3.1352,-1.1579,.3885;2.0005,-1.978,.226;4.3437,-1.8177,.4716;-.3939,-2.17,-.0111;-1.5308,-1.1945,-.1173;-1.9609,-.7483,-1.3692;-2.14,-.6943,1.0375;-3.5799,.683,-.3116;-2.9835,.1902,-1.4722;-3.1616,.2447,.9465;3.3143,-3.825,.2622;-4.6397,1.7397,-.4072;2.1343,.6146,1.0766;3.5133,4.0236,-.138;4.598,2.8473,-.9025;3.2292,2.5673,1.8296;4.9769,2.7017,1.5238;2.3757,2.5265,-1.9077;1.6144,2.4524,-.3011;-.4931,-2.8126,.8645;-.3059,-2.7841,-.9072;5.2614,-1.2577,.5993;-1.494,-1.1363,-2.2674;-1.8127,-1.0414,2.0111;-3.314,.5315,-2.4449;-3.6311,.6288,1.8436;3.3763,-4.9065,.2125; Gaussian 16 GINC-GRINYON ALCAMI Optimization Benzpyrimoxan CONF54 water EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5729,1.635,.5712;-5.306,1.714,-1.5858;-4.1203,2.9972,-.2952;4.1646,.909,.9987;2.7615,.8147,-.8703;.815,-1.3641,.1317;2.0842,-3.3032,.1689;4.4559,-3.1618,.4089;2.9942,.3374,.4493;3.7281,2.957,-.2486;4.0318,2.3463,1.1144;2.5317,2.2444,-.8669;3.1352,-1.1579,.3885;2.0005,-1.978,.226;4.3437,-1.8177,.4716;-.3939,-2.17,-.0111;-1.5308,-1.1945,-.1173;-1.9609,-.7483,-1.3692;-2.14,-.6943,1.0375;-3.5799,.683,-.3116;-2.9835,.1902,-1.4722;-3.1616,.2447,.9465;3.3143,-3.825,.2622;-4.6397,1.7397,-.4072;2.1343,.6146,1.0766;3.5133,4.0236,-.138;4.598,2.8473,-.9025;3.2292,2.5673,1.8296;4.9769,2.7017,1.5238;2.3757,2.5265,-1.9077;1.6144,2.4524,-.3011;-.4931,-2.8126,.8645;-.3059,-2.7841,-.9072;5.2614,-1.2577,.5993;-1.494,-1.1363,-2.2674;-1.8127,-1.0414,2.0111;-3.314,.5315,-2.4449;-3.6311,.6288,1.8436;3.3763,-4.9065,.2125; Optimization Benzpyrimoxan CONF54 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 19 19 19 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 0 0 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 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 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 1 2 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 10 10 11 11 12 12 13 13 15 16 16 16 17 17 18 18 19 19 20 20 20 21 22 23 24 24 24 9 11 9 12 14 16 14 23 15 23 13 25 11 12 26 27 28 29 30 31 14 15 34 17 32 33 18 19 21 35 22 36 21 22 24 37 38 39 1.3561 1.3542 1.3652 1.4136 1.448 1.4225 1.448 1.3384 1.4598 1.329 1.3394 1.3502 1.3284 1.5032 1.0999 1.5241 1.5237 1.0937 1.0937 1.0976 1.0895 1.0896 1.0976 1.4095 1.3794 1.0826 1.5018 1.0906 1.09 1.397 1.3982 1.3917 1.0841 1.3906 1.0842 1.3948 1.3963 1.4997 1.0826 1.0829 1.0844 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 14 14 15 4 4 4 5 5 13 11 11 11 12 12 26 4 4 4 10 10 28 5 5 5 10 10 30 9 9 14 6 6 7 8 8 13 6 6 6 17 17 32 16 16 18 17 17 21 17 17 22 21 21 22 18 18 20 19 19 20 7 7 8 1 1 1 2 2 3 4 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 11 12 16 23 23 5 13 25 13 25 25 12 26 27 26 27 27 10 28 29 28 29 29 10 30 31 30 31 31 14 15 15 7 13 13 13 34 34 17 32 33 32 33 33 18 19 19 21 35 35 22 36 36 22 24 24 20 37 37 20 38 38 8 39 39 2 3 20 3 20 20 110.8866 110.8026 119.1589 116.3149 115.509 111.118 109.8973 108.8914 108.1559 108.4556 110.3098 109.3878 109.8495 109.6333 110.0506 109.5745 108.3287 110.1525 108.6077 105.9217 110.8717 112.2171 108.8928 109.7591 106.0323 108.7183 112.2694 111.0019 108.8855 120.5279 123.7507 115.7188 120.6701 117.0258 122.304 123.1055 116.7414 120.1521 105.9779 108.7842 108.9413 111.7558 111.6494 109.6015 120.2617 120.2512 119.458 120.5242 119.7068 119.769 120.5026 119.7092 119.7882 120.7108 119.8737 119.3593 119.3964 120.2236 120.3797 119.4074 120.2465 120.3456 127.045 115.971 116.984 106.7281 105.8911 112.7039 106.0258 112.9449 112.0185 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 11 9 9 9 12 12 12 9 9 9 16 16 14 14 14 23 23 14 14 23 23 15 15 4 4 5 5 25 25 12 12 12 26 26 26 27 27 27 11 11 11 26 26 26 27 27 27 9 9 15 15 9 9 14 14 6 6 32 32 33 33 16 16 19 19 16 16 18 18 17 17 35 35 17 17 36 36 22 22 24 24 21 21 24 24 21 21 21 22 22 22 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 16 16 16 16 16 16 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 20 20 20 20 20 20 9 9 9 11 11 11 9 9 9 12 12 12 14 14 16 16 16 14 14 23 23 15 15 23 23 13 13 13 13 13 13 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 24 24 24 24 24 24 5 13 25 10 28 29 4 13 25 10 30 31 7 13 17 32 33 6 13 8 39 13 34 7 39 14 15 14 15 14 15 4 28 29 4 28 29 4 28 29 5 30 31 5 30 31 5 30 31 6 7 6 7 8 34 8 34 18 19 18 19 18 19 21 35 21 35 22 36 22 36 20 37 20 37 20 38 20 38 18 37 18 37 19 38 19 38 1 2 3 1 2 3 62.5047 -177.8231 -56.892 -57.3449 64.2562 -178.9145 -62.9394 176.3561 56.7173 57.8545 179.3336 -63.7332 1.0944 -178.8033 -178.8778 60.816 -58.6139 179.5147 -0.5931 0.1961 -179.8522 -0.1177 179.5113 0.1557 -179.7957 162.807 -17.795 -75.7311 103.6669 42.7333 -137.8687 52.5066 -67.7382 170.2518 173.4012 53.1563 -68.8536 -67.6682 172.087 50.077 -52.7443 -170.4034 67.465 -173.5165 68.8243 -53.3073 67.4665 -50.1926 -172.3242 -0.0416 -179.9375 -179.4861 0.6181 -179.6663 0.7169 -0.2419 -179.8586 91.9058 -86.1206 -149.7415 32.2321 -26.5787 155.3949 -177.7954 2.1928 0.2466 -179.7652 177.7311 -2.2584 -0.3112 179.6994 -0.091 -179.9122 179.9209 0.0996 0.2187 179.9519 -179.7919 -0.0586 -0.003 179.8179 177.2522 -2.9268 -0.0606 -179.7936 -177.3298 2.9372 147.5473 26.4873 -93.1543 -35.1602 -156.2202 84.1381 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00140 0.00230 0.00388 0.00523 0.01011 0.01326 0.01488 0.01522 0.01628 0.01723 0.01872 0.01939 0.02015 0.02045 0.02061 0.02319 0.02652 0.02871 0.02889 0.02951 0.03009 0.03240 0.03935 0.03948 0.04546 0.04721 0.05049 0.05592 0.06085 0.06247 0.06595 0.07086 0.07512 0.07763 0.08363 0.09705 0.09735 0.09767 0.10067 0.10889 0.10995 0.11411 0.11540 0.11675 0.11967 0.12183 0.12583 0.12736 0.13568 0.13847 0.14660 0.18011 0.19132 0.19297 0.19448 0.19673 0.19838 0.19959 0.20756 0.20800 0.21203 0.22116 0.22326 0.23364 0.23915 0.24137 0.24393 0.24744 0.25218 0.25746 0.25836 0.26389 0.28517 0.29327 0.29606 0.30262 0.30882 0.31594 0.31858 0.32563 0.32780 0.32805 0.33079 0.33162 0.33767 0.33825 0.33896 0.34471 0.34955 0.35151 0.35685 0.35749 0.35895 0.36065 0.36175 0.36386 0.38387 0.39308 0.40617 0.41727 0.43003 0.44646 0.46560 0.46612 0.48237 0.49890 0.50492 0.50618 0.52989 0.58144 Angle between quadratic step and forces= 78.07 degrees. 1 2 0.00065031 0.00000021 0.00000014 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 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 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 2.56265 2.55903 2.57977 2.67130 2.73626 2.68804 2.73633 2.52912 2.75869 2.51146 2.53115 2.55156 2.51034 2.84062 2.07853 2.88018 2.87941 2.06672 2.06685 2.07408 2.05891 2.05905 2.07418 2.66349 2.60664 2.04587 2.83797 2.06094 2.05973 2.63986 2.64218 2.62999 2.04863 2.62787 2.04877 2.63586 2.63863 2.83394 2.04577 2.04640 2.04923 1.93534 1.93387 2.07972 2.03008 2.01601 1.93938 1.91807 1.90051 1.88768 1.89291 1.92527 1.90918 1.91724 1.91346 1.92074 1.91244 1.89069 1.92252 1.89556 1.84868 1.93508 1.95856 1.90054 1.91566 1.85061 1.89749 1.95947 1.93735 1.90041 2.10361 2.15986 2.01967 2.10609 2.04249 2.13461 2.14860 2.03752 2.09705 1.84966 1.89864 1.90138 1.95051 1.94865 1.91291 2.09896 2.09878 2.08494 2.10354 2.08928 2.09036 2.10317 2.08932 2.09070 2.10680 2.09219 2.08321 2.08386 2.09830 2.10102 2.08405 2.09870 2.10043 2.21735 2.02408 2.04176 1.86276 1.84815 1.96705 1.85050 1.97126 1.95509 1.09091 -3.10360 -0.99295 -1.00086 1.12148 -3.12265 -1.09850 3.07799 0.98990 1.00975 3.12996 -1.11235 0.01910 -3.12071 -3.12201 1.06144 -1.02301 3.13312 -0.01035 0.00342 -3.13901 -0.00205 3.13306 0.00272 -3.13803 2.84152 -0.31058 -1.32176 1.80933 0.74584 -2.40626 0.91641 -1.18225 2.97146 3.02642 0.92775 -1.20172 -1.18103 3.00348 0.87401 -0.92056 -2.97410 1.17749 -3.02843 1.20121 -0.93039 1.17751 -0.87603 -3.00763 -0.00073 -3.14050 -3.13262 0.01079 -3.13577 0.01251 -0.00422 -3.13913 1.60406 -1.50309 -2.61348 0.56256 -0.46389 2.71215 -3.10312 0.03827 0.00430 -3.13749 3.10199 -0.03942 -0.00543 3.13635 -0.00159 -3.14006 3.14021 0.00174 0.00382 3.14075 -3.13796 -0.00102 -0.00005 3.13841 3.09364 -0.05108 -0.00106 -3.13799 -3.09499 0.05126 2.57519 0.46229 -1.62585 -0.61366 -2.72656 1.46849 0.00002 0.00003 -0.00003 -0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00011 -0.00013 -0.00001 0.00000 -0.00002 0.00003 0.00007 -0.00011 -0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00009 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00004 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00004 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00007 -0.00003 -0.00003 -0.00001 0.00004 -0.00000 -0.00004 0.00004 0.00004 0.00006 0.00004 -0.00006 -0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 0.00009 0.00012 0.00013 -0.00005 -0.00008 -0.00004 -0.00007 -0.00012 -0.00013 0.00003 0.00003 0.00006 -0.00033 -0.00025 -0.00003 -0.00001 -0.00002 0.00029 0.00020 0.00008 0.00001 -0.00002 0.00011 -0.00017 -0.00010 0.00101 0.00119 0.00101 0.00120 0.00102 0.00121 0.00002 0.00004 0.00002 0.00000 0.00003 0.00001 0.00003 0.00005 0.00004 -0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00006 -0.00027 -0.00019 -0.00045 -0.00037 0.00009 -0.00005 0.00027 0.00013 0.00049 0.00045 0.00055 0.00051 0.00043 0.00039 -0.00007 -0.00008 -0.00004 -0.00005 0.00006 0.00007 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00014 -0.00004 -0.00009 -0.00013 -0.00002 -0.00007 0.00009 0.00011 -0.00013 -0.00001 0.00000 -0.00002 0.00003 0.00007 -0.00011 -0.00003 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 -0.00000 -0.00002 -0.00003 -0.00001 -0.00001 0.00003 0.00000 0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00009 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 -0.00003 0.00004 -0.00004 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00004 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00003 0.00007 -0.00003 -0.00003 -0.00001 0.00004 -0.00000 -0.00004 0.00004 0.00004 0.00006 0.00004 -0.00006 -0.00003 -0.00004 0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 0.00010 0.00009 0.00012 0.00013 -0.00005 -0.00008 -0.00004 -0.00007 -0.00012 -0.00013 0.00003 0.00003 0.00006 -0.00033 -0.00025 -0.00003 -0.00001 -0.00002 0.00029 0.00020 0.00008 0.00001 -0.00002 0.00011 -0.00017 -0.00010 0.00101 0.00119 0.00101 0.00120 0.00102 0.00121 0.00002 0.00004 0.00002 0.00000 0.00003 0.00001 0.00003 0.00005 0.00004 -0.00000 -0.00001 -0.00004 0.00001 0.00000 -0.00002 -0.00003 -0.00003 -0.00006 -0.00027 -0.00019 -0.00045 -0.00037 0.00009 -0.00005 0.00027 0.00013 0.00049 0.00045 0.00055 0.00051 0.00043 0.00039 -0.00007 -0.00008 -0.00004 -0.00005 0.00006 0.00007 0.00003 0.00003 0.00001 0.00001 0.00002 0.00002 0.00001 0.00001 0.00000 -0.00000 0.00003 0.00003 0.00004 0.00004 -0.00004 -0.00003 -0.00005 -0.00005 -0.00014 -0.00004 -0.00009 -0.00013 -0.00002 -0.00007 2.56274 2.55914 2.57964 2.67129 2.73626 2.68802 2.73636 2.52919 2.75858 2.51144 2.53114 2.55155 2.51031 2.84061 2.07853 2.88019 2.87940 2.06671 2.06684 2.07406 2.05890 2.05904 2.07416 2.66346 2.60664 2.04586 2.83800 2.06094 2.05973 2.63984 2.64216 2.62997 2.04863 2.62785 2.04877 2.63586 2.63863 2.83384 2.04576 2.04639 2.04923 1.93532 1.93385 2.07970 2.03007 2.01604 1.93935 1.91811 1.90048 1.88770 1.89291 1.92528 1.90918 1.91723 1.91345 1.92074 1.91243 1.89073 1.92250 1.89556 1.84870 1.93507 1.95855 1.90056 1.91564 1.85062 1.89748 1.95947 1.93734 1.90043 2.10358 2.15992 2.01964 2.10606 2.04247 2.13465 2.14859 2.03748 2.09709 1.84970 1.89870 1.90143 1.95044 1.94862 1.91286 2.09897 2.09876 2.08495 2.10354 2.08925 2.09039 2.10317 2.08930 2.09072 2.10680 2.09220 2.08321 2.08386 2.09832 2.10101 2.08405 2.09872 2.10041 2.21733 2.02409 2.04177 1.86269 1.84814 1.96704 1.85048 1.97125 1.95519 1.09100 -3.10348 -0.99282 -1.00091 1.12141 -3.12269 -1.09857 3.07788 0.98977 1.00978 3.12999 -1.11230 0.01877 -3.12096 -3.12204 1.06143 -1.02303 3.13341 -0.01015 0.00350 -3.13900 -0.00207 3.13318 0.00254 -3.13813 2.84252 -0.30939 -1.32075 1.81052 0.74686 -2.40506 0.91643 -1.18222 2.97148 3.02643 0.92778 -1.20171 -1.18100 3.00354 0.87405 -0.92056 -2.97411 1.17745 -3.02842 1.20122 -0.93041 1.17749 -0.87606 -3.00769 -0.00100 -3.14070 -3.13307 0.01042 -3.13568 0.01247 -0.00395 -3.13899 1.60455 -1.50264 -2.61293 0.56307 -0.46346 2.71254 -3.10319 0.03819 0.00427 -3.13754 3.10205 -0.03935 -0.00540 3.13638 -0.00158 -3.14005 3.14023 0.00176 0.00383 3.14076 -3.13796 -0.00103 -0.00002 3.13845 3.09368 -0.05104 -0.00110 -3.13802 -3.09504 0.05122 2.57505 0.46225 -1.62594 -0.61379 -2.72658 1.46841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000005 0.003176 0.000650 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.380423e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 642 A 618 A 618 984 642 88 88 2041.0325140586 39 39 39 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 -0.0369301745 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.174844 0.000000 2.171737 2.172138 0.000000 9.773911 9.849882 8.641368 0.000000 8.497793 8.148922 7.242341 2.338915 0.000000 7.070591 7.063384 6.599981 4.139915 3.088730 0.000000 9.120230 9.103072 8.854632 4.770650 4.300644 2.317769 0.000000 11.118165 11.092693 10.582043 4.123668 4.507827 4.070006 2.388018 0.000000 8.665736 8.656281 7.631820 1.413592 1.422450 2.783048 3.763047 3.792470 0.000000 9.430257 9.216809 7.848641 2.437252 2.431091 5.225262 6.485847 6.196923 2.808541 0.000000 9.646369 9.740969 8.298627 1.447966 2.810381 5.008073 6.050038 5.569249 2.356761 1.524127 0.000000 8.253723 7.888445 6.718742 2.816028 1.448002 4.118955 5.661125 5.878574 2.362855 1.523717 2.487273 0.000000 9.146904 9.132387 8.388935 2.388342 2.369704 2.343514 2.398947 2.400062 1.503190 4.205927 3.689171 3.676411 0.000000 8.398202 8.384434 7.904912 3.689898 3.095195 1.338354 1.329010 2.732021 2.529538 5.250158 4.859500 4.393770 1.409459 0.000000 10.500998 10.479663 9.767800 2.783008 3.351721 3.573963 2.720936 1.350229 2.542876 4.867810 4.224832 4.644998 1.379377 2.361488 0.000000 6.452836 6.457068 6.376963 5.592830 4.427511 1.459837 2.730832 4.967984 4.240096 6.582804 6.422615 5.364500 3.693059 2.413754 4.775141 0.000000 4.981848 4.986786 4.930206 6.173153 4.798688 2.365050 4.194820 6.323610 4.810803 6.701388 6.707968 5.375079 4.693511 3.633434 5.936757 1.501787 0.000000 4.742549 4.159247 4.454728 6.773172 4.999299 3.215254 5.025560 7.082575 5.388855 6.881178 7.187343 5.421428 5.406324 4.444093 6.654393 2.514228 1.396952 0.000000 4.174717 4.765023 4.395965 6.505352 5.471795 3.162407 5.040255 7.070329 5.269755 7.029967 6.880527 5.838380 5.335153 4.410210 6.604569 2.515147 1.398180 2.414018 0.000000 2.378620 2.380373 2.376484 7.857778 6.367250 4.868465 6.942752 8.937314 6.627018 7.653899 7.920723 6.332238 6.997976 6.205680 8.345664 4.287198 2.785927 2.405866 2.406298 0.000000 3.601121 2.780132 3.249098 7.597155 5.810040 4.406435 6.370069 8.373704 6.280684 7.361946 7.781615 5.916319 6.535904 5.694284 7.842043 3.796181 2.421426 1.391731 2.791488 1.394835 0.000000 2.808575 3.628975 3.168086 7.356481 6.221602 4.366416 6.380481 8.361848 6.176610 7.500247 7.496041 6.300850 6.475277 5.666317 7.798031 3.795770 2.421257 2.791089 1.390609 1.396301 2.425805 0.000000 10.434984 10.411748 10.105660 4.865846 4.807818 3.509870 1.339428 1.328417 4.178878 6.813768 6.270992 6.222918 2.676059 2.266847 2.265547 4.069911 5.526125 6.321018 6.336474 8.257121 7.667532 7.679043 0.000000 1.356095 1.354182 1.365156 8.954450 7.473095 6.299019 8.424533 10.364412 7.808784 8.457424 8.824891 7.203798 8.335395 7.636388 9.702018 5.785243 4.284702 3.780397 3.776235 1.499655 2.505656 2.500382 9.730313 0.000000 7.790911 7.978463 6.832149 2.053016 2.055179 2.559072 4.021831 4.482973 1.099912 3.127843 2.569178 2.567408 2.148755 2.731853 3.341208 3.915187 4.258086 4.960927 4.470347 5.880790 5.733090 5.310441 4.665338 7.025298 0.000000 9.421641 9.230944 7.703817 3.378885 3.376131 6.031699 7.471138 7.267622 3.768615 1.093660 2.156626 2.158814 5.221909 6.200032 5.931496 7.324097 7.257523 7.365716 7.456488 7.842345 7.660464 7.746640 7.861321 8.471110 3.872775 0.000000 10.348412 9.992080 8.740675 2.749394 2.739626 5.754795 6.730222 6.152250 3.270979 1.093731 2.153932 2.152824 4.455164 5.595056 4.869891 7.133532 7.383459 7.494425 7.855380 8.480065 8.053828 8.390738 6.893818 9.317074 3.869364 1.773317 0.000000 8.940337 9.232680 7.662466 2.077361 3.252597 4.916038 6.207359 6.028811 2.633013 2.172454 1.097555 2.803903 3.995371 4.974048 4.723885 6.241517 6.371725 6.939945 6.331890 7.382286 7.426252 6.856875 6.582223 8.222352 2.361954 2.464322 3.068582 0.000000 10.646311 10.788113 9.281917 2.036963 3.768314 5.982506 6.801589 5.991279 3.267288 2.183075 1.089526 3.450178 4.424613 5.695856 4.683300 7.411765 7.760379 8.270755 7.900540 8.981191 8.868531 8.520893 6.852273 9.855602 3.554747 2.579002 2.459968 1.779353 0.000000 8.373770 7.731259 6.709593 3.776725 2.038485 4.661808 6.195363 6.484719 3.275771 2.183412 3.450899 1.089601 4.407344 4.998438 5.329828 5.772762 5.684378 5.460815 6.280044 6.435432 5.862472 6.634366 6.777265 7.217088 3.552503 2.582109 2.460153 3.833743 4.309567 0.000000 7.286077 7.077294 5.760480 3.251906 2.078832 3.923319 5.793787 6.332287 2.634448 2.173768 2.803379 1.097610 3.977793 4.478328 5.126426 5.048134 4.819333 4.916132 5.078267 5.487391 5.256377 5.407492 6.527819 6.295491 2.355019 2.470011 3.069123 2.675915 3.833890 1.779379 0.000000 6.758081 7.046840 6.946527 5.963409 5.172871 2.084674 2.714193 4.982177 4.717631 7.235009 6.866624 6.141626 4.016102 2.705937 4.953637 1.090602 2.158454 3.377189 2.688733 4.809398 4.547374 4.058912 3.985414 6.287644 4.323594 7.986802 7.815115 6.612837 7.795010 6.664892 5.789642 0.000000 7.032456 6.759737 6.953166 6.103863 4.728803 2.086176 2.672116 4.954794 4.740792 7.047506 7.015941 5.773986 4.020559 2.693250 4.945109 1.089963 2.156657 2.664007 3.393112 4.805644 4.041617 4.556857 3.944207 6.284600 4.630495 7.843626 7.467370 6.973135 7.994482 6.032768 5.610322 1.781855 0.000000 11.213888 11.192682 10.340192 2.461150 3.564318 4.472207 3.803116 2.076227 2.776136 4.564370 3.842620 4.676105 2.138920 3.360302 1.082629 5.760830 6.830190 7.503116 7.435699 9.097478 8.623535 8.563019 3.239741 10.393712 3.675875 5.611779 4.421195 4.502729 4.075858 5.378952 5.279797 5.966731 5.966112 0.000000 5.689905 4.808329 5.279405 6.846230 4.885477 3.337563 4.840927 6.831345 5.449522 6.935563 7.355281 5.440295 5.337083 4.374627 6.484279 2.714726 2.151210 1.084090 3.396347 3.389077 2.147180 3.875177 6.061980 4.650488 5.235766 7.498814 7.405802 7.267109 8.424750 5.340449 5.138830 3.690605 2.444739 7.339531 0.000000 4.834873 5.721285 5.191725 6.368437 5.715755 3.246626 4.867705 6.808692 5.238939 7.196793 6.814571 6.160559 5.208461 4.313230 6.393244 2.715816 2.152401 3.396233 1.084164 3.389871 3.875647 2.146437 6.090333 4.644824 4.381106 7.657578 8.044130 6.202899 7.768288 6.754947 5.412743 2.488557 3.718050 7.216809 4.291374 0.000000 3.926507 2.470763 3.369075 8.241940 6.282546 5.223102 7.118772 9.063999 6.943185 7.765176 8.361973 6.292474 7.243929 6.455623 8.524379 4.663517 3.402450 2.150746 3.874058 2.155191 1.082575 3.406898 8.380988 2.714724 6.487829 8.007952 8.386987 8.076396 9.444487 6.053128 5.707395 5.485671 4.733493 9.273909 2.474935 4.958215 0.000000 2.530269 3.967819 3.228465 7.846337 6.947213 5.164247 7.136440 9.045793 6.776690 7.997236 7.886792 6.923602 7.147897 6.412993 8.453686 4.663902 3.403006 3.873991 2.150254 2.156428 3.406748 1.082907 8.400850 2.705030 5.816186 8.154328 8.954367 7.128883 8.859807 7.331754 5.953183 4.759031 5.501940 9.175138 4.958078 2.474707 4.301300 0.000000 11.090920 11.065592 10.905222 5.921121 5.855141 4.372086 2.059646 2.061045 5.263123 7.884825 7.337929 7.281031 3.760430 3.235582 3.247049 4.664012 6.161766 6.948279 6.989466 8.938978 8.322316 8.355728 1.084408 10.431295 5.724638 8.938017 7.928279 7.648168 7.884526 7.793981 7.584272 4.447677 4.395138 4.125124 6.639605 6.715597 9.021833 9.077609 0.000000 C16H15F3N2O3 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.8757,.1157,-1.1062;5.8233,.3067,1.0596;4.8873,1.8179,-.1886;-3.7362,1.8509,-.7439;-2.2452,1.4481,1.0126;-.9951,-1.1715,-.0434;-2.7048,-2.7296,.1013;-4.9785,-2.0022,.0406;-2.7019,1.0157,-.2632;-2.6987,3.7503,.3768;-3.2607,3.2057,-.931;-1.6683,2.7737,.9302;-3.2044,-.3945,-.1276;-2.2995,-1.4696,-.0188;-4.5415,-.7311,-.0882;-.0168,-2.2519,.0394;1.3317,-1.5913,.015;1.9653,-1.2401,1.2095;1.9444,-1.2858,-1.204;3.792,-.2852,-.0312;3.1939,-.5867,1.1923;3.1714,-.6319,-1.233;-4.0293,-2.9275,.1264;5.0855,.473,-.0637;-1.8573,1.054,-.9668;-2.2357,4.726,.2043;-3.509,3.8772,1.1004;-2.4929,3.2022,-1.7152;-4.1193,3.7781,-1.2806;-1.3582,3.0304,1.9427;-.7803,2.732,.2864;-.1562,-2.9179,-.8129;-.1773,-2.8043,.9652;-5.2986,.0386,-.168;1.4956,-1.4785,2.157;1.4587,-1.5609,-2.1334;3.6813,-.318,2.1209;3.6426,-.398,-2.1795;-4.3538,-3.9574,.227; 0.3817745 0.1087651 0.0905920 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= 618 RedAO= T EigKep= 1.14D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.66D-07 NBFU= 616 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= 628 626 628 628 628 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84000898481 -1253.84000898 1 1.249157459191e+03 -7.021803780095e+03 2.477801042178e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12099 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 7549747200 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= 750000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.65D-14 1.00D-09 XBig12= 2.41D+02 6.51D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.65D-14 1.00D-09 XBig12= 5.22D+01 9.33D-01. 117 vectors produced by pass 2 Test12= 4.65D-14 1.00D-09 XBig12= 4.07D-01 5.17D-02. 117 vectors produced by pass 3 Test12= 4.65D-14 1.00D-09 XBig12= 2.47D-03 6.20D-03. 117 vectors produced by pass 4 Test12= 4.65D-14 1.00D-09 XBig12= 6.31D-06 2.28D-04. 114 vectors produced by pass 5 Test12= 4.65D-14 1.00D-09 XBig12= 1.01D-08 5.89D-06. 51 vectors produced by pass 6 Test12= 4.65D-14 1.00D-09 XBig12= 1.46D-11 4.84D-07. 3 vectors produced by pass 7 Test12= 4.65D-14 1.00D-09 XBig12= 1.88D-14 2.36D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 753 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 344.666 36.484 285.318 0.574 -4.290 258.341 353.977 37.549 292.973 0.216 -5.371 277.759 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT31340.800S 2024-08-23T13:58:36.000 -24.72271 -24.72183 -24.71792 -19.17855 -19.14250 -19.14117 -14.32829 -14.32369 -10.43787 -10.29343 -10.28485 -10.24967 -10.23533 -10.22755 -10.21814 -10.21682 -10.21010 -10.20144 -10.19882 -10.19436 -10.19431 -10.18832 -10.18820 -10.16671 -1.32538 -1.23983 -1.23443 -1.10212 -1.08516 -1.01537 -0.99470 -0.89929 -0.88555 -0.83345 -0.81063 -0.78221 -0.76683 -0.74550 -0.70346 -0.69875 -0.68173 -0.65027 -0.64455 -0.63608 -0.61874 -0.60448 -0.59889 -0.58696 -0.57386 -0.56059 -0.55091 -0.52015 -0.50664 -0.50098 -0.49669 -0.48639 -0.48436 -0.48277 -0.46749 -0.46422 -0.46186 -0.45923 -0.44658 -0.44616 -0.44535 -0.43425 -0.43377 -0.42485 -0.42423 -0.42083 -0.41065 -0.40173 -0.38679 -0.38397 -0.37063 -0.35992 -0.35760 -0.35409 -0.35063 -0.33375 -0.31477 -0.31306 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5.57982 5.73923 5.83993 6.31600 6.32889 6.36151 6.37764 6.38323 6.40497 6.46244 6.71374 6.72942 23.48949 23.64287 23.70479 23.78254 23.87477 23.88280 23.89688 23.92732 23.93836 23.94572 23.95450 23.96672 24.05955 24.09432 24.09752 24.17815 35.62596 35.66513 49.94840 49.95248 49.97371 66.74872 66.76169 66.81127 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 F F F O O O N N 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 -0.129870 -0.139007 -0.100530 -0.201721 -0.162191 -0.000762 -0.226512 -0.221296 -1.009415 -0.244748 -0.226707 -0.135868 0.776261 0.203544 -0.252962 -0.446907 0.080764 -0.038425 -0.010981 -0.569378 -0.395853 -0.208518 0.014033 0.906512 0.199191 0.181725 0.176447 0.175288 0.185480 0.182851 0.173247 0.209701 0.208343 0.179045 0.167244 0.166228 0.177349 0.179168 0.179229 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 F F F O O O N N C C C C C C C C C C C C C C C C -0.129870 -0.139007 -0.100530 -0.201721 -0.162191 -0.000762 -0.226512 -0.221296 -0.810224 0.113423 0.134061 0.220229 0.776261 0.203544 -0.073917 -0.028863 0.080764 0.128819 0.155247 -0.569378 -0.218504 -0.029350 0.193262 0.906512 -0.00000 6.05499706e-01 7.18574926e-01 -5.20970872e-01 3.44666201e+02 3.64838828e+01 2.85318162e+02 5.74203549e-01 -4.28955264e+00 2.58341266e+02 -3.2379 -0.5877 -0.0006 0.0001 0.0008 7.9380 15.3544 18.8114 23.0534 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.2188 18.3680 22.7733 28.2745 35.3631 66.9458 82.8242 92.4463 117.8120 151.9315 179.2859 185.1483 208.0493 258.2302 270.9830 284.5611 330.6726 340.8544 349.1673 355.6989 410.5188 413.6752 417.8138 456.9934 479.1830 504.1986 516.4307 549.1102 567.2558 589.9469 599.3840 602.2470 648.7325 649.6937 662.7775 700.6717 745.3359 764.9730 802.3794 832.4460 842.3159 855.1475 863.6452 881.7691 908.3486 917.2995 921.7497 947.5997 975.5242 975.9219 985.1262 989.4280 999.0460 1000.9942 1017.2898 1026.9029 1032.8889 1039.5184 1048.3966 1068.8612 1080.6933 1109.2300 1151.2187 1157.3342 1168.4992 1207.5619 1208.9860 1234.4729 1241.6473 1242.7797 1260.3052 1265.5076 1303.2344 1306.7869 1314.3582 1338.1402 1339.4734 1353.1488 1369.1458 1379.0034 1384.8971 1402.1749 1405.7828 1430.6513 1442.6336 1443.0391 1455.4040 1477.7691 1490.6703 1496.7462 1498.9544 1547.3771 1602.4180 1620.4448 1624.8054 1656.6340 2991.1581 3010.1486 3013.5118 3043.3089 3074.7736 3090.3229 3115.3427 3117.7321 3132.7717 3181.7440 3183.4221 3190.7834 3202.4157 3205.2146 3205.8215 11.1733 6.8423 6.8806 3.9442 4.4352 5.8266 5.6231 5.3007 6.1695 7.6972 6.3036 5.8098 6.8102 4.3810 3.7643 4.9849 4.2765 3.8539 6.8016 2.2617 4.3582 4.2201 3.7866 5.0358 5.4800 5.7104 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Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 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oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction Benzpyrimoxan CONF54 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 19 19 19 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 0 0 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 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 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 642 A 618 A 618 984 642 88 88 2041.0325140586 39 39 39 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 -0.0369301745 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.174844 0.000000 2.171737 2.172138 0.000000 9.773911 9.849882 8.641368 0.000000 8.497793 8.148922 7.242341 2.338915 0.000000 7.070591 7.063384 6.599981 4.139915 3.088730 0.000000 9.120230 9.103072 8.854632 4.770650 4.300644 2.317769 0.000000 11.118165 11.092693 10.582043 4.123668 4.507827 4.070006 2.388018 0.000000 8.665736 8.656281 7.631820 1.413592 1.422450 2.783048 3.763047 3.792470 0.000000 9.430257 9.216809 7.848641 2.437252 2.431091 5.225262 6.485847 6.196923 2.808541 0.000000 9.646369 9.740969 8.298627 1.447966 2.810381 5.008073 6.050038 5.569249 2.356761 1.524127 0.000000 8.253723 7.888445 6.718742 2.816028 1.448002 4.118955 5.661125 5.878574 2.362855 1.523717 2.487273 0.000000 9.146904 9.132387 8.388935 2.388342 2.369704 2.343514 2.398947 2.400062 1.503190 4.205927 3.689171 3.676411 0.000000 8.398202 8.384434 7.904912 3.689898 3.095195 1.338354 1.329010 2.732021 2.529538 5.250158 4.859500 4.393770 1.409459 0.000000 10.500998 10.479663 9.767800 2.783008 3.351721 3.573963 2.720936 1.350229 2.542876 4.867810 4.224832 4.644998 1.379377 2.361488 0.000000 6.452836 6.457068 6.376963 5.592830 4.427511 1.459837 2.730832 4.967984 4.240096 6.582804 6.422615 5.364500 3.693059 2.413754 4.775141 0.000000 4.981848 4.986786 4.930206 6.173153 4.798688 2.365050 4.194820 6.323610 4.810803 6.701388 6.707968 5.375079 4.693511 3.633434 5.936757 1.501787 0.000000 4.742549 4.159247 4.454728 6.773172 4.999299 3.215254 5.025560 7.082575 5.388855 6.881178 7.187343 5.421428 5.406324 4.444093 6.654393 2.514228 1.396952 0.000000 4.174717 4.765023 4.395965 6.505352 5.471795 3.162407 5.040255 7.070329 5.269755 7.029967 6.880527 5.838380 5.335153 4.410210 6.604569 2.515147 1.398180 2.414018 0.000000 2.378620 2.380373 2.376484 7.857778 6.367250 4.868465 6.942752 8.937314 6.627018 7.653899 7.920723 6.332238 6.997976 6.205680 8.345664 4.287198 2.785927 2.405866 2.406298 0.000000 3.601121 2.780132 3.249098 7.597155 5.810040 4.406435 6.370069 8.373704 6.280684 7.361946 7.781615 5.916319 6.535904 5.694284 7.842043 3.796181 2.421426 1.391731 2.791488 1.394835 0.000000 2.808575 3.628975 3.168086 7.356481 6.221602 4.366416 6.380481 8.361848 6.176610 7.500247 7.496041 6.300850 6.475277 5.666317 7.798031 3.795770 2.421257 2.791089 1.390609 1.396301 2.425805 0.000000 10.434984 10.411748 10.105660 4.865846 4.807818 3.509870 1.339428 1.328417 4.178878 6.813768 6.270992 6.222918 2.676059 2.266847 2.265547 4.069911 5.526125 6.321018 6.336474 8.257121 7.667532 7.679043 0.000000 1.356095 1.354182 1.365156 8.954450 7.473095 6.299019 8.424533 10.364412 7.808784 8.457424 8.824891 7.203798 8.335395 7.636388 9.702018 5.785243 4.284702 3.780397 3.776235 1.499655 2.505656 2.500382 9.730313 0.000000 7.790911 7.978463 6.832149 2.053016 2.055179 2.559072 4.021831 4.482973 1.099912 3.127843 2.569178 2.567408 2.148755 2.731853 3.341208 3.915187 4.258086 4.960927 4.470347 5.880790 5.733090 5.310441 4.665338 7.025298 0.000000 9.421641 9.230944 7.703817 3.378885 3.376131 6.031699 7.471138 7.267622 3.768615 1.093660 2.156626 2.158814 5.221909 6.200032 5.931496 7.324097 7.257523 7.365716 7.456488 7.842345 7.660464 7.746640 7.861321 8.471110 3.872775 0.000000 10.348412 9.992080 8.740675 2.749394 2.739626 5.754795 6.730222 6.152250 3.270979 1.093731 2.153932 2.152824 4.455164 5.595056 4.869891 7.133532 7.383459 7.494425 7.855380 8.480065 8.053828 8.390738 6.893818 9.317074 3.869364 1.773317 0.000000 8.940337 9.232680 7.662466 2.077361 3.252597 4.916038 6.207359 6.028811 2.633013 2.172454 1.097555 2.803903 3.995371 4.974048 4.723885 6.241517 6.371725 6.939945 6.331890 7.382286 7.426252 6.856875 6.582223 8.222352 2.361954 2.464322 3.068582 0.000000 10.646311 10.788113 9.281917 2.036963 3.768314 5.982506 6.801589 5.991279 3.267288 2.183075 1.089526 3.450178 4.424613 5.695856 4.683300 7.411765 7.760379 8.270755 7.900540 8.981191 8.868531 8.520893 6.852273 9.855602 3.554747 2.579002 2.459968 1.779353 0.000000 8.373770 7.731259 6.709593 3.776725 2.038485 4.661808 6.195363 6.484719 3.275771 2.183412 3.450899 1.089601 4.407344 4.998438 5.329828 5.772762 5.684378 5.460815 6.280044 6.435432 5.862472 6.634366 6.777265 7.217088 3.552503 2.582109 2.460153 3.833743 4.309567 0.000000 7.286077 7.077294 5.760480 3.251906 2.078832 3.923319 5.793787 6.332287 2.634448 2.173768 2.803379 1.097610 3.977793 4.478328 5.126426 5.048134 4.819333 4.916132 5.078267 5.487391 5.256377 5.407492 6.527819 6.295491 2.355019 2.470011 3.069123 2.675915 3.833890 1.779379 0.000000 6.758081 7.046840 6.946527 5.963409 5.172871 2.084674 2.714193 4.982177 4.717631 7.235009 6.866624 6.141626 4.016102 2.705937 4.953637 1.090602 2.158454 3.377189 2.688733 4.809398 4.547374 4.058912 3.985414 6.287644 4.323594 7.986802 7.815115 6.612837 7.795010 6.664892 5.789642 0.000000 7.032456 6.759737 6.953166 6.103863 4.728803 2.086176 2.672116 4.954794 4.740792 7.047506 7.015941 5.773986 4.020559 2.693250 4.945109 1.089963 2.156657 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7.657578 8.044130 6.202899 7.768288 6.754947 5.412743 2.488557 3.718050 7.216809 4.291374 0.000000 3.926507 2.470763 3.369075 8.241940 6.282546 5.223102 7.118772 9.063999 6.943185 7.765176 8.361973 6.292474 7.243929 6.455623 8.524379 4.663517 3.402450 2.150746 3.874058 2.155191 1.082575 3.406898 8.380988 2.714724 6.487829 8.007952 8.386987 8.076396 9.444487 6.053128 5.707395 5.485671 4.733493 9.273909 2.474935 4.958215 0.000000 2.530269 3.967819 3.228465 7.846337 6.947213 5.164247 7.136440 9.045793 6.776690 7.997236 7.886792 6.923602 7.147897 6.412993 8.453686 4.663902 3.403006 3.873991 2.150254 2.156428 3.406748 1.082907 8.400850 2.705030 5.816186 8.154328 8.954367 7.128883 8.859807 7.331754 5.953183 4.759031 5.501940 9.175138 4.958078 2.474707 4.301300 0.000000 11.090920 11.065592 10.905222 5.921121 5.855141 4.372086 2.059646 2.061045 5.263123 7.884825 7.337929 7.281031 3.760430 3.235582 3.247049 4.664012 6.161766 6.948279 6.989466 8.938978 8.322316 8.355728 1.084408 10.431295 5.724638 8.938017 7.928279 7.648168 7.884526 7.793981 7.584272 4.447677 4.395138 4.125124 6.639605 6.715597 9.021833 9.077609 0.000000 C16H15F3N2O3 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 0 325.17800959999977 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0.3817745 0.1087651 0.0905920 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= 618 RedAO= T EigKep= 1.14D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.66D-07 NBFU= 616 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= 628 626 626 627 628 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84000898482 -1253.84000898485 -0.000000000029 -1253.84000898 2 1.249157459334e+03 -7.021803776798e+03 2.477801038739e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 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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0.05925 0.06566 0.07145 0.07379 0.07568 0.08103 0.08393 0.08958 0.09321 0.09721 0.09832 0.10135 0.10693 0.11089 0.11269 0.11377 0.11771 0.12039 0.12581 0.12701 0.12962 0.13248 0.13418 0.14244 0.14864 0.15293 0.15451 0.15754 0.15888 0.16205 0.16265 0.16594 0.16814 0.17268 0.17431 0.17734 0.17980 0.18460 0.19212 0.19321 0.19632 0.19795 0.20173 0.20183 0.20280 0.20443 0.20878 0.21112 0.21302 0.21559 0.21890 0.21940 0.22484 0.22638 0.23021 0.23238 0.23312 0.23469 0.23830 0.23969 0.24358 0.24642 0.25026 0.25402 0.25512 0.25648 0.25760 0.26062 0.26438 0.26997 0.27009 0.27398 0.27505 0.27667 0.27819 0.28264 0.28449 0.29249 0.29395 0.29676 0.29913 0.30428 0.30541 0.31387 0.31641 0.32035 0.32634 0.32960 0.33304 0.33457 0.34156 0.34394 0.34674 0.34769 0.34893 0.35471 0.35751 0.36606 0.36789 0.37289 0.37986 0.38392 0.38648 0.39817 0.39925 0.40448 0.41015 0.41470 0.41589 0.41949 0.42565 0.43657 0.44067 0.44383 0.45508 0.46470 0.46917 0.47491 0.48341 0.48544 0.50483 0.50896 0.51722 0.52057 0.52160 0.53096 0.54424 0.55062 0.55423 0.55730 0.56038 0.56835 0.57657 0.58467 0.58774 0.59598 0.60382 0.60811 0.61167 0.61838 0.61991 0.62898 0.63552 0.63822 0.64322 0.64711 0.65290 0.65781 0.66430 0.67461 0.68682 0.69212 0.69534 0.69860 0.70183 0.70677 0.71142 0.71559 0.71655 0.71830 0.72300 0.72791 0.73372 0.73786 0.74610 0.75098 0.75692 0.75831 0.76563 0.76935 0.77343 0.77669 0.78217 0.78967 0.79214 0.80633 0.82952 0.84258 0.86143 0.86527 0.87028 0.87727 0.88826 0.89166 0.89749 0.90369 0.90909 0.91910 0.92180 0.94412 0.95039 0.95624 0.96314 0.96836 0.98193 0.98724 0.99720 1.01502 1.01959 1.02369 1.03282 1.03468 1.04620 1.06129 1.06738 1.07186 1.07421 1.08563 1.09782 1.10944 1.11612 1.12608 1.13305 1.13544 1.14656 1.15162 1.16514 1.16931 1.18855 1.20514 1.22548 1.25404 1.25934 1.26901 1.27512 1.29637 1.30689 1.31918 1.32898 1.33937 1.36085 1.36930 1.37803 1.38582 1.39591 1.40109 1.40866 1.41727 1.42315 1.43431 1.44150 1.45015 1.46015 1.46835 1.47898 1.48054 1.49949 1.50295 1.50589 1.51106 1.51752 1.52092 1.52405 1.53765 1.54478 1.55453 1.56135 1.56515 1.57359 1.57587 1.58424 1.58569 1.59475 1.60825 1.61037 1.62322 1.63225 1.64413 1.64564 1.65472 1.65564 1.65912 1.68099 1.68410 1.69212 1.69532 1.70367 1.71340 1.72125 1.72537 1.73164 1.73960 1.74515 1.75881 1.76856 1.77383 1.78093 1.79262 1.79940 1.80542 1.80910 1.82805 1.82941 1.83390 1.86568 1.88070 1.88759 1.89105 1.89975 1.90824 1.92291 1.92488 1.92678 1.93732 1.93950 1.95383 1.95962 1.97615 1.98617 1.99427 2.00324 2.01984 2.02010 2.03594 2.05973 2.07540 2.08136 2.08835 2.11126 2.13516 2.13657 2.14187 2.16040 2.16803 2.17939 2.19458 2.19961 2.21373 2.24113 2.25626 2.26649 2.27444 2.28287 2.29252 2.30185 2.32260 2.33269 2.35984 2.36419 2.37777 2.39086 2.39894 2.41018 2.42251 2.43923 2.45429 2.47861 2.49362 2.53086 2.53423 2.55412 2.58599 2.59439 2.61699 2.62943 2.63624 2.64426 2.65580 2.67460 2.68053 2.68210 2.69041 2.71823 2.72892 2.73211 2.74463 2.74655 2.75877 2.76675 2.77695 2.78792 2.79638 2.80102 2.81190 2.82317 2.82758 2.83101 2.83597 2.84959 2.85372 2.85957 2.86666 2.87089 2.87670 2.87818 2.89909 2.92075 2.92746 2.93440 2.94017 2.94373 2.95393 2.97798 2.98370 2.99583 3.00536 3.02590 3.03239 3.06041 3.07635 3.09190 3.10120 3.11421 3.13671 3.17637 3.18566 3.21518 3.22385 3.23680 3.25424 3.28592 3.30554 3.33857 3.35292 3.37765 3.40396 3.41723 3.44139 3.45388 3.48942 3.50842 3.60345 3.61062 3.64350 3.67006 3.70042 3.71018 3.74246 3.74918 3.75147 3.75993 3.77040 3.77453 3.78536 3.78920 3.81270 3.82343 3.88264 3.90762 3.91048 3.91708 3.92754 3.95048 3.96863 3.99271 3.99388 4.01254 4.05845 4.10092 4.11511 4.13335 4.14451 4.15783 4.17884 4.18313 4.18532 4.24638 4.30939 4.32336 4.39259 4.42122 4.53174 4.69708 4.83992 4.89767 4.91930 4.93857 5.03873 5.10253 5.14087 5.26223 5.37069 5.43083 5.43912 5.57982 5.73923 5.83993 6.31600 6.32889 6.36151 6.37764 6.38323 6.40497 6.46244 6.71374 6.72942 23.48949 23.64287 23.70479 23.78254 23.87477 23.88280 23.89688 23.92732 23.93836 23.94572 23.95450 23.96672 24.05955 24.09432 24.09752 24.17815 35.62596 35.66513 49.94840 49.95248 49.97371 66.74872 66.76169 66.81127 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 F F F O O O N N 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 -0.129870 -0.139007 -0.100530 -0.201721 -0.162191 -0.000761 -0.226512 -0.221296 -1.009415 -0.244748 -0.226707 -0.135868 0.776262 0.203544 -0.252962 -0.446907 0.080764 -0.038425 -0.010981 -0.569378 -0.395854 -0.208518 0.014033 0.906512 0.199191 0.181725 0.176447 0.175288 0.185480 0.182851 0.173247 0.209701 0.208343 0.179045 0.167244 0.166228 0.177349 0.179168 0.179229 -0.00000 1.5390 1.8264 -1.3242 2.7309 -187.3347 -121.7505 -131.1211 -18.7772 3.5764 -1.0505 -40.5993 24.9849 15.6143 -18.7772 3.5764 -1.0505 73.8095 85.3247 -1.7933 -19.8252 46.0348 -1.5335 46.0352 4.9418 -1.3853 6.1247 -12024.7059 -2779.9278 -584.7966 -396.1661 19.1519 -104.5871 -13.1787 -2.3946 2.9414 -2205.7416 -1797.5809 -588.5874 -17.8119 11.9430 -7.4620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Wavefunction Benzpyrimoxan CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.840009 RMSD=6.552e-09 Dipole=-0.4441006,0.8681797,0.4510332 Quadrupole=-20.512665,8.8410523,11.6716126,23.989889,-0.7664171,2.0866206 PG=C01 [X(C16H15F3N2O3)] 0 -5.5729325563 1.6349859916 0.5711779443 0 -5.3060349517 1.7139583671 -1.5857823295 0 -4.120255152 2.9971541801 -0.2952330005 0 4.1646030419 0.9090382039 0.9986501761 0 2.7614505557 0.8147279463 -0.8702510107 0 0.8149755949 -1.3641454542 0.1317450566 0 2.0841932057 -3.3031541754 0.1689343461 0 4.4559157545 -3.1618322488 0.4089135017 0 2.9942396749 0.3374100066 0.4493478195 0 3.7281448311 2.9569821865 -0.2485970073 0 4.031829963 2.3462506691 1.1143941878 0 2.5316609987 2.2443768249 -0.8669288171 0 3.1352346643 -1.1579157289 0.3885015903 0 2.0005022185 -1.9780107662 0.2260166003 0 4.3437079034 -1.8177362008 0.4716249729 0 -0.393898207 -2.1699703131 -0.0110643344 0 -1.5308013294 -1.1945038792 -0.1172811005 0 -1.9609358348 -0.7483066157 -1.3692269755 0 -2.139957224 -0.6942745782 1.037537827 0 -3.5798733755 0.6829809921 -0.3115652592 0 -2.9834753944 0.1901661924 -1.4721722566 0 -3.1616342003 0.2447013585 0.9464668455 0 3.3142529447 -3.8249929062 0.2622321178 0 -4.6397112855 1.7396606991 -0.4071554637 0 2.1343097564 0.6145847302 1.0766438155 0 3.5132551307 4.0236086953 -0.1380373171 0 4.5980136076 2.8473483482 -0.9024747548 0 3.2291589043 2.5673379292 1.8295625496 0 4.9768822796 2.7017073922 1.5237755627 0 2.3756619039 2.5265090346 -1.9077440625 0 1.6144055624 2.4523914213 -0.3011371489 0 -0.4930753274 -2.8125591972 0.8645252787 0 -0.3059140708 -2.7840883891 -0.9072438601 0 5.2614008397 -1.2577144711 0.5993035357 0 -1.494044805 -1.1363344675 -2.2673907907 0 -1.8126656141 -1.0414025247 2.0110851926 0 -3.3139584402 0.5315092786 -2.4449178469 0 -3.6310725276 0.6287797226 1.8435732214 0 3.3763175532 -4.906481092 0.2125122298 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5729,1.635,.5712;-5.306,1.714,-1.5858;-4.1203,2.9972,-.2952;4.1646,.909,.9987;2.7615,.8147,-.8703;.815,-1.3641,.1317;2.0842,-3.3032,.1689;4.4559,-3.1618,.4089;2.9942,.3374,.4493;3.7281,2.957,-.2486;4.0318,2.3463,1.1144;2.5317,2.2444,-.8669;3.1352,-1.1579,.3885;2.0005,-1.978,.226;4.3437,-1.8177,.4716;-.3939,-2.17,-.0111;-1.5308,-1.1945,-.1173;-1.9609,-.7483,-1.3692;-2.14,-.6943,1.0375;-3.5799,.683,-.3116;-2.9835,.1902,-1.4722;-3.1616,.2447,.9465;3.3143,-3.825,.2622;-4.6397,1.7397,-.4072;2.1343,.6146,1.0766;3.5133,4.0236,-.138;4.598,2.8473,-.9025;3.2292,2.5673,1.8296;4.9769,2.7017,1.5238;2.3757,2.5265,-1.9077;1.6144,2.4524,-.3011;-.4931,-2.8126,.8645;-.3059,-2.7841,-.9072;5.2614,-1.2577,.5993;-1.494,-1.1363,-2.2674;-1.8127,-1.0414,2.0111;-3.314,.5315,-2.4449;-3.6311,.6288,1.8436;3.3763,-4.9065,.2125; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum Benzpyrimoxan CONF54 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 19 19 19 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 0 0 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 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 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 642 A 618 A 618 984 642 88 88 2041.0325140586 39 39 39 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 -0.0369301745 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.174844 0.000000 2.171737 2.172138 0.000000 9.773911 9.849882 8.641368 0.000000 8.497793 8.148922 7.242341 2.338915 0.000000 7.070591 7.063384 6.599981 4.139915 3.088730 0.000000 9.120230 9.103072 8.854632 4.770650 4.300644 2.317769 0.000000 11.118165 11.092693 10.582043 4.123668 4.507827 4.070006 2.388018 0.000000 8.665736 8.656281 7.631820 1.413592 1.422450 2.783048 3.763047 3.792470 0.000000 9.430257 9.216809 7.848641 2.437252 2.431091 5.225262 6.485847 6.196923 2.808541 0.000000 9.646369 9.740969 8.298627 1.447966 2.810381 5.008073 6.050038 5.569249 2.356761 1.524127 0.000000 8.253723 7.888445 6.718742 2.816028 1.448002 4.118955 5.661125 5.878574 2.362855 1.523717 2.487273 0.000000 9.146904 9.132387 8.388935 2.388342 2.369704 2.343514 2.398947 2.400062 1.503190 4.205927 3.689171 3.676411 0.000000 8.398202 8.384434 7.904912 3.689898 3.095195 1.338354 1.329010 2.732021 2.529538 5.250158 4.859500 4.393770 1.409459 0.000000 10.500998 10.479663 9.767800 2.783008 3.351721 3.573963 2.720936 1.350229 2.542876 4.867810 4.224832 4.644998 1.379377 2.361488 0.000000 6.452836 6.457068 6.376963 5.592830 4.427511 1.459837 2.730832 4.967984 4.240096 6.582804 6.422615 5.364500 3.693059 2.413754 4.775141 0.000000 4.981848 4.986786 4.930206 6.173153 4.798688 2.365050 4.194820 6.323610 4.810803 6.701388 6.707968 5.375079 4.693511 3.633434 5.936757 1.501787 0.000000 4.742549 4.159247 4.454728 6.773172 4.999299 3.215254 5.025560 7.082575 5.388855 6.881178 7.187343 5.421428 5.406324 4.444093 6.654393 2.514228 1.396952 0.000000 4.174717 4.765023 4.395965 6.505352 5.471795 3.162407 5.040255 7.070329 5.269755 7.029967 6.880527 5.838380 5.335153 4.410210 6.604569 2.515147 1.398180 2.414018 0.000000 2.378620 2.380373 2.376484 7.857778 6.367250 4.868465 6.942752 8.937314 6.627018 7.653899 7.920723 6.332238 6.997976 6.205680 8.345664 4.287198 2.785927 2.405866 2.406298 0.000000 3.601121 2.780132 3.249098 7.597155 5.810040 4.406435 6.370069 8.373704 6.280684 7.361946 7.781615 5.916319 6.535904 5.694284 7.842043 3.796181 2.421426 1.391731 2.791488 1.394835 0.000000 2.808575 3.628975 3.168086 7.356481 6.221602 4.366416 6.380481 8.361848 6.176610 7.500247 7.496041 6.300850 6.475277 5.666317 7.798031 3.795770 2.421257 2.791089 1.390609 1.396301 2.425805 0.000000 10.434984 10.411748 10.105660 4.865846 4.807818 3.509870 1.339428 1.328417 4.178878 6.813768 6.270992 6.222918 2.676059 2.266847 2.265547 4.069911 5.526125 6.321018 6.336474 8.257121 7.667532 7.679043 0.000000 1.356095 1.354182 1.365156 8.954450 7.473095 6.299019 8.424533 10.364412 7.808784 8.457424 8.824891 7.203798 8.335395 7.636388 9.702018 5.785243 4.284702 3.780397 3.776235 1.499655 2.505656 2.500382 9.730313 0.000000 7.790911 7.978463 6.832149 2.053016 2.055179 2.559072 4.021831 4.482973 1.099912 3.127843 2.569178 2.567408 2.148755 2.731853 3.341208 3.915187 4.258086 4.960927 4.470347 5.880790 5.733090 5.310441 4.665338 7.025298 0.000000 9.421641 9.230944 7.703817 3.378885 3.376131 6.031699 7.471138 7.267622 3.768615 1.093660 2.156626 2.158814 5.221909 6.200032 5.931496 7.324097 7.257523 7.365716 7.456488 7.842345 7.660464 7.746640 7.861321 8.471110 3.872775 0.000000 10.348412 9.992080 8.740675 2.749394 2.739626 5.754795 6.730222 6.152250 3.270979 1.093731 2.153932 2.152824 4.455164 5.595056 4.869891 7.133532 7.383459 7.494425 7.855380 8.480065 8.053828 8.390738 6.893818 9.317074 3.869364 1.773317 0.000000 8.940337 9.232680 7.662466 2.077361 3.252597 4.916038 6.207359 6.028811 2.633013 2.172454 1.097555 2.803903 3.995371 4.974048 4.723885 6.241517 6.371725 6.939945 6.331890 7.382286 7.426252 6.856875 6.582223 8.222352 2.361954 2.464322 3.068582 0.000000 10.646311 10.788113 9.281917 2.036963 3.768314 5.982506 6.801589 5.991279 3.267288 2.183075 1.089526 3.450178 4.424613 5.695856 4.683300 7.411765 7.760379 8.270755 7.900540 8.981191 8.868531 8.520893 6.852273 9.855602 3.554747 2.579002 2.459968 1.779353 0.000000 8.373770 7.731259 6.709593 3.776725 2.038485 4.661808 6.195363 6.484719 3.275771 2.183412 3.450899 1.089601 4.407344 4.998438 5.329828 5.772762 5.684378 5.460815 6.280044 6.435432 5.862472 6.634366 6.777265 7.217088 3.552503 2.582109 2.460153 3.833743 4.309567 0.000000 7.286077 7.077294 5.760480 3.251906 2.078832 3.923319 5.793787 6.332287 2.634448 2.173768 2.803379 1.097610 3.977793 4.478328 5.126426 5.048134 4.819333 4.916132 5.078267 5.487391 5.256377 5.407492 6.527819 6.295491 2.355019 2.470011 3.069123 2.675915 3.833890 1.779379 0.000000 6.758081 7.046840 6.946527 5.963409 5.172871 2.084674 2.714193 4.982177 4.717631 7.235009 6.866624 6.141626 4.016102 2.705937 4.953637 1.090602 2.158454 3.377189 2.688733 4.809398 4.547374 4.058912 3.985414 6.287644 4.323594 7.986802 7.815115 6.612837 7.795010 6.664892 5.789642 0.000000 7.032456 6.759737 6.953166 6.103863 4.728803 2.086176 2.672116 4.954794 4.740792 7.047506 7.015941 5.773986 4.020559 2.693250 4.945109 1.089963 2.156657 2.664007 3.393112 4.805644 4.041617 4.556857 3.944207 6.284600 4.630495 7.843626 7.467370 6.973135 7.994482 6.032768 5.610322 1.781855 0.000000 11.213888 11.192682 10.340192 2.461150 3.564318 4.472207 3.803116 2.076227 2.776136 4.564370 3.842620 4.676105 2.138920 3.360302 1.082629 5.760830 6.830190 7.503116 7.435699 9.097478 8.623535 8.563019 3.239741 10.393712 3.675875 5.611779 4.421195 4.502729 4.075858 5.378952 5.279797 5.966731 5.966112 0.000000 5.689905 4.808329 5.279405 6.846230 4.885477 3.337563 4.840927 6.831345 5.449522 6.935563 7.355281 5.440295 5.337083 4.374627 6.484279 2.714726 2.151210 1.084090 3.396347 3.389077 2.147180 3.875177 6.061980 4.650488 5.235766 7.498814 7.405802 7.267109 8.424750 5.340449 5.138830 3.690605 2.444739 7.339531 0.000000 4.834873 5.721285 5.191725 6.368437 5.715755 3.246626 4.867705 6.808692 5.238939 7.196793 6.814571 6.160559 5.208461 4.313230 6.393244 2.715816 2.152401 3.396233 1.084164 3.389871 3.875647 2.146437 6.090333 4.644824 4.381106 7.657578 8.044130 6.202899 7.768288 6.754947 5.412743 2.488557 3.718050 7.216809 4.291374 0.000000 3.926507 2.470763 3.369075 8.241940 6.282546 5.223102 7.118772 9.063999 6.943185 7.765176 8.361973 6.292474 7.243929 6.455623 8.524379 4.663517 3.402450 2.150746 3.874058 2.155191 1.082575 3.406898 8.380988 2.714724 6.487829 8.007952 8.386987 8.076396 9.444487 6.053128 5.707395 5.485671 4.733493 9.273909 2.474935 4.958215 0.000000 2.530269 3.967819 3.228465 7.846337 6.947213 5.164247 7.136440 9.045793 6.776690 7.997236 7.886792 6.923602 7.147897 6.412993 8.453686 4.663902 3.403006 3.873991 2.150254 2.156428 3.406748 1.082907 8.400850 2.705030 5.816186 8.154328 8.954367 7.128883 8.859807 7.331754 5.953183 4.759031 5.501940 9.175138 4.958078 2.474707 4.301300 0.000000 11.090920 11.065592 10.905222 5.921121 5.855141 4.372086 2.059646 2.061045 5.263123 7.884825 7.337929 7.281031 3.760430 3.235582 3.247049 4.664012 6.161766 6.948279 6.989466 8.938978 8.322316 8.355728 1.084408 10.431295 5.724638 8.938017 7.928279 7.648168 7.884526 7.793981 7.584272 4.447677 4.395138 4.125124 6.639605 6.715597 9.021833 9.077609 0.000000 C16H15F3N2O3 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.8757,.1157,-1.1062;5.8233,.3067,1.0596;4.8873,1.8179,-.1886;-3.7362,1.8509,-.7439;-2.2452,1.4481,1.0126;-.9951,-1.1715,-.0434;-2.7048,-2.7296,.1013;-4.9785,-2.0022,.0406;-2.7019,1.0157,-.2632;-2.6987,3.7503,.3768;-3.2607,3.2057,-.931;-1.6683,2.7737,.9302;-3.2044,-.3945,-.1276;-2.2995,-1.4696,-.0188;-4.5415,-.7311,-.0882;-.0168,-2.2519,.0394;1.3317,-1.5913,.015;1.9653,-1.2401,1.2095;1.9444,-1.2858,-1.204;3.792,-.2852,-.0312;3.1939,-.5867,1.1923;3.1714,-.6319,-1.233;-4.0293,-2.9275,.1264;5.0855,.473,-.0637;-1.8573,1.054,-.9668;-2.2357,4.726,.2043;-3.509,3.8772,1.1004;-2.4929,3.2022,-1.7152;-4.1193,3.7781,-1.2806;-1.3582,3.0304,1.9427;-.7803,2.732,.2864;-.1562,-2.9179,-.8129;-.1773,-2.8043,.9652;-5.2986,.0386,-.168;1.4956,-1.4785,2.157;1.4587,-1.5609,-2.1334;3.6813,-.318,2.1209;3.6426,-.398,-2.1795;-4.3538,-3.9574,.227; 0.3817745 0.1087651 0.0905920 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= 618 RedAO= T EigKep= 1.14D-06 NBF= 618 NBsUse= 616 1.00D-06 EigRej= 8.66D-07 NBFU= 616 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= 628 626 626 627 628 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84000898482 -1253.84000898483 -0.000000000005 -1253.84000898 2 1.249157459334e+03 -7.021803776798e+03 2.477801038739e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7548910790 LenY= 7548497984 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 4.8750 254.32 0.0010 0.000 83 90 0.15139 84 90 -0.34232 85 90 0.12790 87 90 0.55902 88 90 -0.11613 -1253.66085469 2 Singlet-A 5.1542 240.55 0.0127 0.000 83 91 0.10298 84 91 -0.19047 84 92 -0.19550 86 89 -0.23188 87 91 0.53435 88 89 -0.20975 3 Singlet-A 5.1932 238.74 0.0075 0.000 83 91 0.10935 84 91 -0.27633 85 91 0.10450 86 89 0.35289 87 91 0.17535 87 92 0.32606 88 89 0.33681 4 Singlet-A 5.3349 232.40 0.1128 0.000 81 91 -0.11170 82 91 0.14918 86 90 -0.18177 87 90 0.10544 88 89 -0.10813 88 90 0.60309 5 Singlet-A 5.4586 227.14 0.0014 0.000 86 89 -0.40792 88 89 0.54076 88 90 0.10970 6 Singlet-A 5.5475 223.50 0.0014 0.000 84 90 0.17693 85 89 -0.12267 85 90 0.66067 7 Singlet-A 5.6384 219.89 0.1789 0.000 86 91 0.13210 86 92 -0.10290 87 89 0.65676 88 92 -0.11611 8 Singlet-A 5.7353 216.18 0.0245 0.000 81 90 0.12997 82 90 0.14386 83 90 0.38251 84 90 0.42986 85 90 -0.12321 86 90 -0.12926 87 90 0.19119 88 91 -0.21118 9 Singlet-A 5.7475 215.72 0.0397 0.000 86 90 0.56883 88 90 0.25520 88 91 -0.26390 10 Singlet-A 5.7839 214.36 0.2229 0.000 81 90 0.11164 83 90 0.10184 84 89 -0.11462 84 90 0.21291 86 90 0.29035 88 91 0.53445 PT13564.100S 2024-08-23T14:28:45.000 -24.72271 -24.72183 -24.71792 -19.17855 -19.14251 -19.14117 -14.32829 -14.32369 -10.43787 -10.29343 -10.28485 -10.24967 -10.23533 -10.22755 -10.21814 -10.21682 -10.21010 -10.20144 -10.19882 -10.19436 -10.19431 -10.18832 -10.18820 -10.16671 -1.32538 -1.23983 -1.23443 -1.10212 -1.08516 -1.01537 -0.99470 -0.89929 -0.88555 -0.83345 -0.81063 -0.78221 -0.76683 -0.74550 -0.70346 -0.69875 -0.68173 -0.65027 -0.64455 -0.63608 -0.61874 -0.60448 -0.59889 -0.58696 -0.57386 -0.56059 -0.55091 -0.52015 -0.50664 -0.50098 -0.49669 -0.48639 -0.48436 -0.48277 -0.46749 -0.46422 -0.46186 -0.45923 -0.44658 -0.44616 -0.44535 -0.43425 -0.43377 -0.42485 -0.42423 -0.42083 -0.41065 -0.40173 -0.38679 -0.38397 -0.37063 -0.35992 -0.35760 -0.35409 -0.35063 -0.33375 -0.31477 -0.31306 -0.28877 -0.28238 -0.27880 -0.27509 -0.27173 -0.26891 -0.04798 -0.04638 -0.03744 -0.02716 0.00386 0.01329 0.01881 0.02275 0.02573 0.03183 0.03437 0.03687 0.04295 0.04514 0.04690 0.05199 0.05671 0.05793 0.05925 0.06566 0.07145 0.07379 0.07568 0.08103 0.08393 0.08958 0.09321 0.09721 0.09832 0.10135 0.10693 0.11089 0.11269 0.11377 0.11771 0.12039 0.12581 0.12701 0.12962 0.13248 0.13418 0.14244 0.14864 0.15293 0.15451 0.15754 0.15888 0.16205 0.16265 0.16594 0.16814 0.17268 0.17431 0.17734 0.17980 0.18460 0.19212 0.19321 0.19632 0.19795 0.20173 0.20183 0.20280 0.20443 0.20878 0.21112 0.21302 0.21559 0.21890 0.21940 0.22484 0.22638 0.23021 0.23238 0.23312 0.23469 0.23830 0.23969 0.24358 0.24642 0.25026 0.25402 0.25512 0.25648 0.25760 0.26062 0.26438 0.26997 0.27009 0.27398 0.27505 0.27667 0.27819 0.28264 0.28449 0.29249 0.29395 0.29676 0.29913 0.30428 0.30541 0.31387 0.31641 0.32035 0.32634 0.32960 0.33304 0.33457 0.34156 0.34394 0.34674 0.34769 0.34893 0.35471 0.35751 0.36606 0.36789 0.37289 0.37986 0.38392 0.38648 0.39817 0.39925 0.40448 0.41015 0.41470 0.41589 0.41949 0.42565 0.43657 0.44067 0.44383 0.45508 0.46470 0.46917 0.47491 0.48341 0.48544 0.50483 0.50896 0.51722 0.52057 0.52160 0.53096 0.54424 0.55062 0.55423 0.55730 0.56038 0.56835 0.57657 0.58467 0.58774 0.59598 0.60382 0.60811 0.61167 0.61838 0.61991 0.62898 0.63552 0.63822 0.64322 0.64711 0.65290 0.65781 0.66430 0.67461 0.68682 0.69212 0.69534 0.69860 0.70183 0.70677 0.71142 0.71559 0.71655 0.71830 0.72300 0.72791 0.73372 0.73786 0.74610 0.75098 0.75692 0.75831 0.76563 0.76935 0.77343 0.77669 0.78217 0.78967 0.79214 0.80633 0.82952 0.84258 0.86143 0.86527 0.87028 0.87727 0.88826 0.89166 0.89749 0.90369 0.90909 0.91910 0.92180 0.94412 0.95039 0.95624 0.96314 0.96836 0.98193 0.98724 0.99720 1.01502 1.01959 1.02369 1.03282 1.03468 1.04620 1.06129 1.06738 1.07186 1.07421 1.08563 1.09782 1.10944 1.11612 1.12608 1.13305 1.13544 1.14656 1.15162 1.16514 1.16931 1.18855 1.20514 1.22548 1.25404 1.25934 1.26901 1.27512 1.29637 1.30689 1.31918 1.32898 1.33937 1.36085 1.36930 1.37803 1.38582 1.39591 1.40109 1.40866 1.41727 1.42315 1.43431 1.44150 1.45015 1.46015 1.46835 1.47898 1.48054 1.49949 1.50295 1.50589 1.51106 1.51752 1.52092 1.52405 1.53765 1.54478 1.55453 1.56135 1.56515 1.57359 1.57587 1.58424 1.58569 1.59475 1.60825 1.61037 1.62322 1.63225 1.64413 1.64564 1.65472 1.65564 1.65912 1.68099 1.68410 1.69212 1.69532 1.70367 1.71340 1.72125 1.72537 1.73164 1.73960 1.74515 1.75881 1.76856 1.77383 1.78093 1.79262 1.79940 1.80542 1.80910 1.82805 1.82941 1.83390 1.86568 1.88070 1.88759 1.89105 1.89975 1.90824 1.92291 1.92488 1.92678 1.93732 1.93950 1.95383 1.95962 1.97615 1.98617 1.99427 2.00324 2.01984 2.02010 2.03594 2.05973 2.07540 2.08136 2.08835 2.11126 2.13516 2.13657 2.14187 2.16040 2.16803 2.17939 2.19458 2.19961 2.21373 2.24113 2.25626 2.26649 2.27444 2.28287 2.29252 2.30185 2.32260 2.33269 2.35984 2.36419 2.37777 2.39086 2.39894 2.41018 2.42251 2.43923 2.45429 2.47861 2.49362 2.53086 2.53423 2.55412 2.58599 2.59439 2.61699 2.62943 2.63624 2.64426 2.65580 2.67460 2.68053 2.68210 2.69041 2.71823 2.72892 2.73211 2.74463 2.74655 2.75877 2.76675 2.77695 2.78792 2.79638 2.80102 2.81190 2.82317 2.82758 2.83101 2.83597 2.84959 2.85372 2.85957 2.86666 2.87089 2.87670 2.87818 2.89909 2.92075 2.92746 2.93440 2.94017 2.94373 2.95393 2.97798 2.98370 2.99583 3.00536 3.02590 3.03239 3.06041 3.07635 3.09190 3.10120 3.11421 3.13671 3.17637 3.18566 3.21518 3.22385 3.23680 3.25424 3.28592 3.30554 3.33857 3.35292 3.37765 3.40396 3.41723 3.44139 3.45388 3.48942 3.50842 3.60345 3.61062 3.64350 3.67006 3.70042 3.71018 3.74246 3.74918 3.75147 3.75993 3.77040 3.77453 3.78536 3.78920 3.81270 3.82343 3.88264 3.90762 3.91048 3.91708 3.92754 3.95048 3.96863 3.99271 3.99388 4.01254 4.05845 4.10092 4.11511 4.13335 4.14451 4.15783 4.17884 4.18313 4.18532 4.24638 4.30939 4.32336 4.39259 4.42122 4.53174 4.69708 4.83992 4.89767 4.91930 4.93857 5.03873 5.10253 5.14087 5.26223 5.37069 5.43083 5.43912 5.57982 5.73923 5.83993 6.31600 6.32889 6.36151 6.37764 6.38323 6.40497 6.46244 6.71374 6.72942 23.48949 23.64287 23.70479 23.78254 23.87477 23.88280 23.89688 23.92732 23.93836 23.94572 23.95450 23.96672 24.05955 24.09432 24.09752 24.17815 35.62596 35.66513 49.94840 49.95248 49.97371 66.74872 66.76169 66.81127 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 F F F O O O N N 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 -0.129870 -0.139007 -0.100530 -0.201721 -0.162191 -0.000761 -0.226512 -0.221296 -1.009415 -0.244748 -0.226707 -0.135868 0.776262 0.203544 -0.252962 -0.446907 0.080764 -0.038425 -0.010981 -0.569378 -0.395854 -0.208518 0.014033 0.906512 0.199191 0.181725 0.176447 0.175288 0.185480 0.182851 0.173247 0.209701 0.208343 0.179045 0.167244 0.166228 0.177349 0.179168 0.179229 -0.00000 1.5390 1.8264 -1.3242 2.7309 -187.3347 -121.7505 -131.1211 -18.7772 3.5764 -1.0505 -40.5993 24.9849 15.6143 -18.7772 3.5764 -1.0505 73.8095 85.3247 -1.7933 -19.8252 46.0348 -1.5335 46.0352 4.9418 -1.3853 6.1247 -12024.7059 -2779.9278 -584.7966 -396.1661 19.1519 -104.5871 -13.1787 -2.3946 2.9414 -2205.7416 -1797.5809 -588.5874 -17.8119 11.9430 -7.4620 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Electronicspectrum Benzpyrimoxan CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.840009 RMSD=6.545e-09 PG=C01 [X(C16H15F3N2O3)] 0 -5.5729325563 1.6349859916 0.5711779443 0 -5.3060349517 1.7139583671 -1.5857823295 0 -4.120255152 2.9971541801 -0.2952330005 0 4.1646030419 0.9090382039 0.9986501761 0 2.7614505557 0.8147279463 -0.8702510107 0 0.8149755949 -1.3641454542 0.1317450566 0 2.0841932057 -3.3031541754 0.1689343461 0 4.4559157545 -3.1618322488 0.4089135017 0 2.9942396749 0.3374100066 0.4493478195 0 3.7281448311 2.9569821865 -0.2485970073 0 4.031829963 2.3462506691 1.1143941878 0 2.5316609987 2.2443768249 -0.8669288171 0 3.1352346643 -1.1579157289 0.3885015903 0 2.0005022185 -1.9780107662 0.2260166003 0 4.3437079034 -1.8177362008 0.4716249729 0 -0.393898207 -2.1699703131 -0.0110643344 0 -1.5308013294 -1.1945038792 -0.1172811005 0 -1.9609358348 -0.7483066157 -1.3692269755 0 -2.139957224 -0.6942745782 1.037537827 0 -3.5798733755 0.6829809921 -0.3115652592 0 -2.9834753944 0.1901661924 -1.4721722566 0 -3.1616342003 0.2447013585 0.9464668455 0 3.3142529447 -3.8249929062 0.2622321178 0 -4.6397112855 1.7396606991 -0.4071554637 0 2.1343097564 0.6145847302 1.0766438155 0 3.5132551307 4.0236086953 -0.1380373171 0 4.5980136076 2.8473483482 -0.9024747548 0 3.2291589043 2.5673379292 1.8295625496 0 4.9768822796 2.7017073922 1.5237755627 0 2.3756619039 2.5265090346 -1.9077440625 0 1.6144055624 2.4523914213 -0.3011371489 0 -0.4930753274 -2.8125591972 0.8645252787 0 -0.3059140708 -2.7840883891 -0.9072438601 0 5.2614008397 -1.2577144711 0.5993035357 0 -1.494044805 -1.1363344675 -2.2673907907 0 -1.8126656141 -1.0414025247 2.0110851926 0 -3.3139584402 0.5315092786 -2.4449178469 0 -3.6310725276 0.6287797226 1.8435732214 0 3.3763175532 -4.906481092 0.2125122298 Gaussian 16 23-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C16H15F3N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5729,1.635,.5712;-5.306,1.714,-1.5858;-4.1203,2.9972,-.2952;4.1646,.909,.9987;2.7615,.8147,-.8703;.815,-1.3641,.1317;2.0842,-3.3032,.1689;4.4559,-3.1618,.4089;2.9942,.3374,.4493;3.7281,2.957,-.2486;4.0318,2.3463,1.1144;2.5317,2.2444,-.8669;3.1352,-1.1579,.3885;2.0005,-1.978,.226;4.3437,-1.8177,.4716;-.3939,-2.17,-.0111;-1.5308,-1.1945,-.1173;-1.9609,-.7483,-1.3692;-2.14,-.6943,1.0375;-3.5799,.683,-.3116;-2.9835,.1902,-1.4722;-3.1616,.2447,.9465;3.3143,-3.825,.2622;-4.6397,1.7397,-.4072;2.1343,.6146,1.0766;3.5133,4.0236,-.138;4.598,2.8473,-.9025;3.2292,2.5673,1.8296;4.9769,2.7017,1.5238;2.3757,2.5265,-1.9077;1.6144,2.4524,-.3011;-.4931,-2.8126,.8645;-.3059,-2.7841,-.9072;5.2614,-1.2577,.5993;-1.494,-1.1363,-2.2674;-1.8127,-1.0414,2.0111;-3.314,.5315,-2.4449;-3.6311,.6288,1.8436;3.3763,-4.9065,.2125; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point Benzpyrimoxan CONF54 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 19 19 19 16 16 16 14 14 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 18.9984033 18.9984033 18.9984033 15.9949146 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 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 0 0 0 2 2 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 6.7500000 6.7500000 6.7500000 5.6000000 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 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 1215 A 1071 A 1071 1557 1215 88 88 2041.0325140586 39 39 39 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 -0.0369301745 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.174844 0.000000 2.171737 2.172138 0.000000 9.773911 9.849882 8.641368 0.000000 8.497793 8.148922 7.242341 2.338915 0.000000 7.070591 7.063384 6.599981 4.139915 3.088730 0.000000 9.120230 9.103072 8.854632 4.770650 4.300644 2.317769 0.000000 11.118165 11.092693 10.582043 4.123668 4.507827 4.070006 2.388018 0.000000 8.665736 8.656281 7.631820 1.413592 1.422450 2.783048 3.763047 3.792470 0.000000 9.430257 9.216809 7.848641 2.437252 2.431091 5.225262 6.485847 6.196923 2.808541 0.000000 9.646369 9.740969 8.298627 1.447966 2.810381 5.008073 6.050038 5.569249 2.356761 1.524127 0.000000 8.253723 7.888445 6.718742 2.816028 1.448002 4.118955 5.661125 5.878574 2.362855 1.523717 2.487273 0.000000 9.146904 9.132387 8.388935 2.388342 2.369704 2.343514 2.398947 2.400062 1.503190 4.205927 3.689171 3.676411 0.000000 8.398202 8.384434 7.904912 3.689898 3.095195 1.338354 1.329010 2.732021 2.529538 5.250158 4.859500 4.393770 1.409459 0.000000 10.500998 10.479663 9.767800 2.783008 3.351721 3.573963 2.720936 1.350229 2.542876 4.867810 4.224832 4.644998 1.379377 2.361488 0.000000 6.452836 6.457068 6.376963 5.592830 4.427511 1.459837 2.730832 4.967984 4.240096 6.582804 6.422615 5.364500 3.693059 2.413754 4.775141 0.000000 4.981848 4.986786 4.930206 6.173153 4.798688 2.365050 4.194820 6.323610 4.810803 6.701388 6.707968 5.375079 4.693511 3.633434 5.936757 1.501787 0.000000 4.742549 4.159247 4.454728 6.773172 4.999299 3.215254 5.025560 7.082575 5.388855 6.881178 7.187343 5.421428 5.406324 4.444093 6.654393 2.514228 1.396952 0.000000 4.174717 4.765023 4.395965 6.505352 5.471795 3.162407 5.040255 7.070329 5.269755 7.029967 6.880527 5.838380 5.335153 4.410210 6.604569 2.515147 1.398180 2.414018 0.000000 2.378620 2.380373 2.376484 7.857778 6.367250 4.868465 6.942752 8.937314 6.627018 7.653899 7.920723 6.332238 6.997976 6.205680 8.345664 4.287198 2.785927 2.405866 2.406298 0.000000 3.601121 2.780132 3.249098 7.597155 5.810040 4.406435 6.370069 8.373704 6.280684 7.361946 7.781615 5.916319 6.535904 5.694284 7.842043 3.796181 2.421426 1.391731 2.791488 1.394835 0.000000 2.808575 3.628975 3.168086 7.356481 6.221602 4.366416 6.380481 8.361848 6.176610 7.500247 7.496041 6.300850 6.475277 5.666317 7.798031 3.795770 2.421257 2.791089 1.390609 1.396301 2.425805 0.000000 10.434984 10.411748 10.105660 4.865846 4.807818 3.509870 1.339428 1.328417 4.178878 6.813768 6.270992 6.222918 2.676059 2.266847 2.265547 4.069911 5.526125 6.321018 6.336474 8.257121 7.667532 7.679043 0.000000 1.356095 1.354182 1.365156 8.954450 7.473095 6.299019 8.424533 10.364412 7.808784 8.457424 8.824891 7.203798 8.335395 7.636388 9.702018 5.785243 4.284702 3.780397 3.776235 1.499655 2.505656 2.500382 9.730313 0.000000 7.790911 7.978463 6.832149 2.053016 2.055179 2.559072 4.021831 4.482973 1.099912 3.127843 2.569178 2.567408 2.148755 2.731853 3.341208 3.915187 4.258086 4.960927 4.470347 5.880790 5.733090 5.310441 4.665338 7.025298 0.000000 9.421641 9.230944 7.703817 3.378885 3.376131 6.031699 7.471138 7.267622 3.768615 1.093660 2.156626 2.158814 5.221909 6.200032 5.931496 7.324097 7.257523 7.365716 7.456488 7.842345 7.660464 7.746640 7.861321 8.471110 3.872775 0.000000 10.348412 9.992080 8.740675 2.749394 2.739626 5.754795 6.730222 6.152250 3.270979 1.093731 2.153932 2.152824 4.455164 5.595056 4.869891 7.133532 7.383459 7.494425 7.855380 8.480065 8.053828 8.390738 6.893818 9.317074 3.869364 1.773317 0.000000 8.940337 9.232680 7.662466 2.077361 3.252597 4.916038 6.207359 6.028811 2.633013 2.172454 1.097555 2.803903 3.995371 4.974048 4.723885 6.241517 6.371725 6.939945 6.331890 7.382286 7.426252 6.856875 6.582223 8.222352 2.361954 2.464322 3.068582 0.000000 10.646311 10.788113 9.281917 2.036963 3.768314 5.982506 6.801589 5.991279 3.267288 2.183075 1.089526 3.450178 4.424613 5.695856 4.683300 7.411765 7.760379 8.270755 7.900540 8.981191 8.868531 8.520893 6.852273 9.855602 3.554747 2.579002 2.459968 1.779353 0.000000 8.373770 7.731259 6.709593 3.776725 2.038485 4.661808 6.195363 6.484719 3.275771 2.183412 3.450899 1.089601 4.407344 4.998438 5.329828 5.772762 5.684378 5.460815 6.280044 6.435432 5.862472 6.634366 6.777265 7.217088 3.552503 2.582109 2.460153 3.833743 4.309567 0.000000 7.286077 7.077294 5.760480 3.251906 2.078832 3.923319 5.793787 6.332287 2.634448 2.173768 2.803379 1.097610 3.977793 4.478328 5.126426 5.048134 4.819333 4.916132 5.078267 5.487391 5.256377 5.407492 6.527819 6.295491 2.355019 2.470011 3.069123 2.675915 3.833890 1.779379 0.000000 6.758081 7.046840 6.946527 5.963409 5.172871 2.084674 2.714193 4.982177 4.717631 7.235009 6.866624 6.141626 4.016102 2.705937 4.953637 1.090602 2.158454 3.377189 2.688733 4.809398 4.547374 4.058912 3.985414 6.287644 4.323594 7.986802 7.815115 6.612837 7.795010 6.664892 5.789642 0.000000 7.032456 6.759737 6.953166 6.103863 4.728803 2.086176 2.672116 4.954794 4.740792 7.047506 7.015941 5.773986 4.020559 2.693250 4.945109 1.089963 2.156657 2.664007 3.393112 4.805644 4.041617 4.556857 3.944207 6.284600 4.630495 7.843626 7.467370 6.973135 7.994482 6.032768 5.610322 1.781855 0.000000 11.213888 11.192682 10.340192 2.461150 3.564318 4.472207 3.803116 2.076227 2.776136 4.564370 3.842620 4.676105 2.138920 3.360302 1.082629 5.760830 6.830190 7.503116 7.435699 9.097478 8.623535 8.563019 3.239741 10.393712 3.675875 5.611779 4.421195 4.502729 4.075858 5.378952 5.279797 5.966731 5.966112 0.000000 5.689905 4.808329 5.279405 6.846230 4.885477 3.337563 4.840927 6.831345 5.449522 6.935563 7.355281 5.440295 5.337083 4.374627 6.484279 2.714726 2.151210 1.084090 3.396347 3.389077 2.147180 3.875177 6.061980 4.650488 5.235766 7.498814 7.405802 7.267109 8.424750 5.340449 5.138830 3.690605 2.444739 7.339531 0.000000 4.834873 5.721285 5.191725 6.368437 5.715755 3.246626 4.867705 6.808692 5.238939 7.196793 6.814571 6.160559 5.208461 4.313230 6.393244 2.715816 2.152401 3.396233 1.084164 3.389871 3.875647 2.146437 6.090333 4.644824 4.381106 7.657578 8.044130 6.202899 7.768288 6.754947 5.412743 2.488557 3.718050 7.216809 4.291374 0.000000 3.926507 2.470763 3.369075 8.241940 6.282546 5.223102 7.118772 9.063999 6.943185 7.765176 8.361973 6.292474 7.243929 6.455623 8.524379 4.663517 3.402450 2.150746 3.874058 2.155191 1.082575 3.406898 8.380988 2.714724 6.487829 8.007952 8.386987 8.076396 9.444487 6.053128 5.707395 5.485671 4.733493 9.273909 2.474935 4.958215 0.000000 2.530269 3.967819 3.228465 7.846337 6.947213 5.164247 7.136440 9.045793 6.776690 7.997236 7.886792 6.923602 7.147897 6.412993 8.453686 4.663902 3.403006 3.873991 2.150254 2.156428 3.406748 1.082907 8.400850 2.705030 5.816186 8.154328 8.954367 7.128883 8.859807 7.331754 5.953183 4.759031 5.501940 9.175138 4.958078 2.474707 4.301300 0.000000 11.090920 11.065592 10.905222 5.921121 5.855141 4.372086 2.059646 2.061045 5.263123 7.884825 7.337929 7.281031 3.760430 3.235582 3.247049 4.664012 6.161766 6.948279 6.989466 8.938978 8.322316 8.355728 1.084408 10.431295 5.724638 8.938017 7.928279 7.648168 7.884526 7.793981 7.584272 4.447677 4.395138 4.125124 6.639605 6.715597 9.021833 9.077609 0.000000 C16H15F3N2O3 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 0 325.17800959999977 AuxInfo=1/0/N:9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;1;2;3;7;8;4;5;6;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39/rA:39nF0F0F0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.8757,.1157,-1.1062;5.8233,.3067,1.0596;4.8873,1.8179,-.1886;-3.7362,1.8509,-.7439;-2.2452,1.4481,1.0126;-.9951,-1.1715,-.0434;-2.7048,-2.7296,.1013;-4.9785,-2.0022,.0406;-2.7019,1.0157,-.2632;-2.6987,3.7503,.3768;-3.2607,3.2057,-.931;-1.6683,2.7737,.9302;-3.2044,-.3945,-.1276;-2.2995,-1.4696,-.0188;-4.5415,-.7311,-.0882;-.0168,-2.2519,.0394;1.3317,-1.5913,.015;1.9653,-1.2401,1.2095;1.9444,-1.2858,-1.204;3.792,-.2852,-.0312;3.1939,-.5867,1.1923;3.1714,-.6319,-1.233;-4.0293,-2.9275,.1264;5.0855,.473,-.0637;-1.8573,1.054,-.9668;-2.2357,4.726,.2043;-3.509,3.8772,1.1004;-2.4929,3.2022,-1.7152;-4.1193,3.7781,-1.2806;-1.3582,3.0304,1.9427;-.7803,2.732,.2864;-.1562,-2.9179,-.8129;-.1773,-2.8043,.9652;-5.2986,.0386,-.168;1.4956,-1.4785,2.157;1.4587,-1.5609,-2.1334;3.6813,-.318,2.1209;3.6426,-.398,-2.1795;-4.3538,-3.9574,.227; 0.3817745 0.1087651 0.0905920 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= 1071 RedAO= T EigKep= 1.10D-06 NBF= 1071 NBsUse= 1068 1.00D-06 EigRej= 8.16D-07 NBFU= 1068 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= 1156 1151 1151 1155 1156 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1253.84403137801 -1253.88350747826 -0.039476100251 -1253.92326590181 -0.039758423547 -1253.92378179976 -0.000515897955 -1253.92381493616 -0.000033136395 -1253.92381787646 -0.000002940303 -1253.92381816825 -0.000000291785 -1253.92381821684 -0.000000048590 -1253.92381821909 -0.000000002255 -1253.92381821951 -0.000000000422 -1253.92381821896 0.000000000557 -1253.92381821908 -0.000000000121 -1253.92381822 12 1.248726649004e+03 -7.021924580065e+03 2.478268843102e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 7549747200 LenX= 7546774106 LenY= 7545296666 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. PT11142.100S 2024-08-23T14:52:04.000 -24.72052 -24.71967 -24.71595 -19.17758 -19.14141 -19.14020 -14.32597 -14.32170 -10.43281 -10.29007 -10.28186 -10.24699 -10.23306 -10.22507 -10.21604 -10.21480 -10.20756 -10.19857 -10.19687 -10.19237 -10.19229 -10.18651 -10.18639 -10.16500 -1.31935 -1.23513 -1.22999 -1.09847 -1.08113 -1.01198 -0.99056 -0.89566 -0.88295 -0.83048 -0.80798 -0.77980 -0.76478 -0.74263 -0.70072 -0.69572 -0.67966 -0.64747 -0.64166 -0.63375 -0.61586 -0.60089 -0.59560 -0.58534 -0.57154 -0.55843 -0.54813 -0.51796 -0.50482 -0.49886 -0.49466 -0.48437 -0.48222 -0.48075 -0.46542 -0.46239 -0.46014 -0.45783 -0.44497 -0.44465 -0.44390 -0.43238 -0.43203 -0.42336 -0.42249 -0.41932 -0.40837 -0.40043 -0.38608 -0.38239 -0.36929 -0.35812 -0.35660 -0.35269 -0.34935 -0.33278 -0.31333 -0.31164 -0.28784 -0.28132 -0.27800 -0.27432 -0.27056 -0.26776 -0.04703 -0.04530 -0.03644 -0.02673 0.00274 0.01203 0.01770 0.02125 0.02479 0.03067 0.03308 0.03550 0.04208 0.04392 0.04583 0.05082 0.05554 0.05689 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1.04337 1.05247 1.05697 1.06008 1.06282 1.07351 1.08020 1.08722 1.09570 1.09710 1.10625 1.10961 1.11264 1.11876 1.12475 1.13381 1.13769 1.14452 1.15080 1.15351 1.15762 1.16343 1.16873 1.17205 1.17381 1.17938 1.18509 1.18620 1.18873 1.19304 1.19767 1.20124 1.20441 1.20787 1.21341 1.21807 1.22136 1.22566 1.23258 1.23780 1.24417 1.25488 1.25935 1.26040 1.26436 1.26915 1.27476 1.27742 1.28417 1.28690 1.29092 1.29135 1.30007 1.30808 1.31108 1.31348 1.31658 1.32067 1.32761 1.33111 1.33795 1.33904 1.34178 1.35132 1.35532 1.35998 1.36243 1.36779 1.36997 1.37588 1.38419 1.38707 1.38825 1.39280 1.39488 1.40326 1.41007 1.41580 1.41695 1.41884 1.42488 1.43039 1.43216 1.43817 1.43890 1.44810 1.45201 1.45724 1.46103 1.46455 1.46828 1.47485 1.47638 1.48243 1.48697 1.48974 1.49573 1.50208 1.50536 1.50757 1.51578 1.51960 1.53533 1.53787 1.54099 1.55155 1.55557 1.56643 1.56919 1.57250 1.58231 1.58325 1.59205 1.60218 1.60811 1.61640 1.62388 1.63666 1.63905 1.64059 1.64569 1.65543 1.66463 1.66870 1.67967 1.68628 1.68969 1.69257 1.69721 1.70453 1.70818 1.71344 1.71973 1.72527 1.72813 1.73412 1.74638 1.75507 1.77035 1.77811 1.78077 1.79473 1.79629 1.80025 1.80893 1.81922 1.82489 1.82853 1.83913 1.85165 1.86082 1.86474 1.87756 1.89547 1.90049 1.90626 1.91692 1.92662 1.92750 1.94359 1.95024 1.96491 1.97030 1.97581 1.99124 1.99773 2.01042 2.01651 2.02545 2.03515 2.04503 2.04940 2.06159 2.06391 2.06991 2.07679 2.07975 2.10009 2.10551 2.11328 2.11897 2.13291 2.14659 2.15714 2.16661 2.17773 2.18485 2.19337 2.19720 2.19957 2.20776 2.22823 2.24224 2.24917 2.25748 2.26951 2.28266 2.28372 2.28988 2.29677 2.31157 2.31747 2.33559 2.34898 2.35658 2.36591 2.38126 2.39644 2.40047 2.41385 2.42213 2.43161 2.43363 2.44390 2.46086 2.47646 2.49622 2.51385 2.51494 2.53333 2.53782 2.54296 2.56564 2.59062 2.59400 2.61417 2.62805 2.63832 2.67538 2.68545 2.68972 2.69338 2.71739 2.72263 2.72957 2.74853 2.75990 2.77509 2.77749 2.78602 2.79365 2.81871 2.82799 2.83506 2.84434 2.84919 2.85448 2.86087 2.86686 2.87081 2.87915 2.88489 2.88896 2.89966 2.90554 2.91181 2.91814 2.92399 2.92640 2.93324 2.93943 2.94922 2.96574 2.97571 2.97776 2.98082 2.98807 2.99589 3.00619 3.01248 3.01680 3.03159 3.03828 3.04500 3.04705 3.06050 3.06906 3.07524 3.08207 3.08963 3.09670 3.10643 3.12361 3.13139 3.13690 3.13941 3.14978 3.15983 3.16141 3.16402 3.17582 3.17860 3.19308 3.19935 3.20591 3.21169 3.22123 3.23024 3.25153 3.25826 3.26799 3.27137 3.27924 3.28968 3.29013 3.29449 3.30648 3.31570 3.32304 3.33108 3.33601 3.34861 3.35273 3.35608 3.36363 3.36860 3.37631 3.38696 3.39736 3.40020 3.41268 3.42878 3.43542 3.44654 3.45661 3.46201 3.46709 3.46816 3.48278 3.49454 3.49729 3.50242 3.51289 3.52843 3.53387 3.54420 3.54607 3.55300 3.56893 3.57879 3.58209 3.59570 3.60514 3.62639 3.63225 3.64376 3.65977 3.66261 3.67347 3.67861 3.68139 3.68702 3.70580 3.70908 3.72164 3.72954 3.73937 3.75087 3.75827 3.77278 3.79674 3.80798 3.81674 3.83661 3.84200 3.85805 3.86404 3.87428 3.88683 3.89418 3.90256 3.91404 3.93488 3.94332 3.95807 3.96887 3.97756 3.98127 3.99481 4.00547 4.02061 4.04093 4.04944 4.06489 4.08652 4.10414 4.11467 4.12721 4.13948 4.14719 4.15125 4.15991 4.16562 4.19159 4.20434 4.20599 4.22331 4.23771 4.24525 4.25250 4.25752 4.26547 4.27128 4.28532 4.31608 4.32033 4.33307 4.34910 4.35764 4.36916 4.37157 4.38721 4.39757 4.40144 4.40666 4.40747 4.42147 4.43101 4.43230 4.43321 4.44882 4.45552 4.45900 4.47563 4.48765 4.50366 4.51435 4.53485 4.53840 4.54698 4.55947 4.56603 4.58064 4.59573 4.60008 4.61281 4.61896 4.62490 4.63867 4.64191 4.64534 4.65080 4.66103 4.66733 4.68019 4.69069 4.69228 4.70239 4.70854 4.72449 4.73286 4.73649 4.74526 4.75108 4.75793 4.76979 4.78490 4.79573 4.80329 4.80534 4.80890 4.82842 4.83478 4.83946 4.85635 4.86973 4.87514 4.90770 4.91457 4.91874 4.95708 4.96353 4.98139 5.03333 5.04491 5.06368 5.10224 5.14358 5.17087 5.18012 5.20326 5.21513 5.28152 5.28883 5.30940 5.31486 5.34745 5.36563 5.39689 5.41215 5.42109 5.43318 5.44925 5.46186 5.48587 5.49776 5.52521 5.54872 5.57452 5.60236 5.61462 5.64184 5.65145 5.65426 5.66957 5.67839 5.70695 5.72537 5.77715 5.82033 5.82413 5.83285 5.83688 5.87526 5.89549 5.91281 5.92493 5.94835 5.95352 5.96525 5.97932 5.98448 6.02293 6.04588 6.07250 6.16263 6.17081 6.18923 6.24367 6.39361 6.39443 6.41661 6.42445 6.47341 6.47750 6.51600 6.52596 6.52977 6.54364 6.58031 6.58931 6.59043 6.59932 6.60714 6.61446 6.61742 6.63008 6.66146 6.67130 6.70923 6.72038 6.73012 6.73540 6.77597 6.81958 6.83414 6.84436 6.89296 6.91317 6.91648 7.03803 7.08606 7.09040 7.11406 7.13774 7.15852 7.16902 7.19895 7.21887 7.22543 7.23485 7.23975 7.24674 7.26800 7.29332 7.31427 7.32161 7.33694 7.34025 7.37003 7.37433 7.37574 7.38380 7.39341 7.41216 7.42205 7.43690 7.45161 7.45829 7.46720 7.48301 7.49115 7.52181 7.53168 7.53288 7.54954 7.56098 7.57889 7.59730 7.62028 7.62728 7.64261 7.66350 7.67817 7.69910 7.72041 7.75536 7.78336 7.79876 7.85625 7.86218 7.89026 7.89966 7.91194 7.93721 7.94797 7.95586 7.97260 7.97444 8.03916 8.06161 8.08744 8.09461 8.09881 8.11620 8.15559 8.19634 8.22803 8.24559 8.26752 8.29897 8.33018 8.37161 8.38037 8.41211 8.44191 8.45521 8.47017 8.47544 8.53331 8.60773 8.67091 8.70495 8.84595 8.98864 9.09104 9.12188 9.39575 10.37860 10.40940 10.51108 10.56875 10.66976 10.70346 11.02251 11.13249 11.28000 11.67246 14.44894 14.45564 14.49497 14.50671 14.53313 14.55474 14.57160 14.57863 14.59468 14.94752 14.95065 15.04474 15.06025 15.15700 15.19753 19.28460 19.29298 19.30763 19.34348 19.34819 19.35242 19.36479 19.36880 19.39429 19.44815 19.45441 19.45591 19.61461 19.83997 19.85367 24.01618 24.26986 24.40899 24.41930 24.43030 24.45204 24.54078 24.61180 24.94280 25.02477 25.07949 25.21732 25.36851 25.41887 25.57630 25.78985 36.27848 36.36827 50.26423 50.27927 50.30536 66.95760 67.02988 67.04554 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 F F F O O O N N 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 -0.512392 -0.529788 -0.473115 -0.770618 -0.704525 -0.598815 -1.034140 -1.040058 0.390975 0.009694 -0.122539 -0.131130 0.734311 0.792279 -0.075040 -0.299364 0.633290 -0.170875 -0.233292 0.255790 -0.494552 -0.415514 0.683816 1.591512 0.190294 0.156014 0.168030 0.179368 0.153436 0.152789 0.184202 0.173205 0.172009 0.184465 0.153800 0.151967 0.160936 0.160235 0.173339 -0.00000 1.5734 1.8197 -1.2771 2.7235 -185.4065 -121.9010 -130.7768 -18.5804 3.4741 -0.9931 -39.3784 24.1271 15.2513 -18.5804 3.4741 -0.9931 76.6914 83.3100 -1.6954 -17.5186 46.1217 -1.8400 46.2198 5.1491 -1.2737 5.9798 -11919.2172 -2784.5514 -585.2349 -393.5130 19.7298 -96.3890 -12.7072 -2.7111 3.1092 -2197.8862 -1786.8869 -589.0901 -17.4426 10.9026 -7.1567 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GRINYON ALCAMI 2024-08-23T00:00:00.000 0 Single Point Benzpyrimoxan CONF54 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1253.9238182 RMSD=1.716e-09 Dipole=-0.4563537,0.8681798,0.4314634 Quadrupole=-19.7675763,8.3679389,11.3996374,23.4887057,-0.7500135,2.0337663 PG=C01 [X(C16H15F3N2O3)] 0 -5.5729325563 1.6349859916 0.5711779443 0 -5.3060349517 1.7139583671 -1.5857823295 0 -4.120255152 2.9971541801 -0.2952330005 0 4.1646030419 0.9090382039 0.9986501761 0 2.7614505557 0.8147279463 -0.8702510107 0 0.8149755949 -1.3641454542 0.1317450566 0 2.0841932057 -3.3031541754 0.1689343461 0 4.4559157545 -3.1618322488 0.4089135017 0 2.9942396749 0.3374100066 0.4493478195 0 3.7281448311 2.9569821865 -0.2485970073 0 4.031829963 2.3462506691 1.1143941878 0 2.5316609987 2.2443768249 -0.8669288171 0 3.1352346643 -1.1579157289 0.3885015903 0 2.0005022185 -1.9780107662 0.2260166003 0 4.3437079034 -1.8177362008 0.4716249729 0 -0.393898207 -2.1699703131 -0.0110643344 0 -1.5308013294 -1.1945038792 -0.1172811005 0 -1.9609358348 -0.7483066157 -1.3692269755 0 -2.139957224 -0.6942745782 1.037537827 0 -3.5798733755 0.6829809921 -0.3115652592 0 -2.9834753944 0.1901661924 -1.4721722566 0 -3.1616342003 0.2447013585 0.9464668455 0 3.3142529447 -3.8249929062 0.2622321178 0 -4.6397112855 1.7396606991 -0.4071554637 0 2.1343097564 0.6145847302 1.0766438155 0 3.5132551307 4.0236086953 -0.1380373171 0 4.5980136076 2.8473483482 -0.9024747548 0 3.2291589043 2.5673379292 1.8295625496 0 4.9768822796 2.7017073922 1.5237755627 0 2.3756619039 2.5265090346 -1.9077440625 0 1.6144055624 2.4523914213 -0.3011371489 0 -0.4930753274 -2.8125591972 0.8645252787 0 -0.3059140708 -2.7840883891 -0.9072438601 0 5.2614008397 -1.2577144711 0.5993035357 0 -1.494044805 -1.1363344675 -2.2673907907 0 -1.8126656141 -1.0414025247 2.0110851926 0 -3.3139584402 0.5315092786 -2.4449178469 0 -3.6310725276 0.6287797226 1.8435732214 0 3.3763175532 -4.906481092 0.2125122298