Gaussian 16 GINC-FRESNEDILLAS MLEIFERM Optimization CONF3 water EM64L-G16RevC.01 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 96 96 666 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C19H12F4N2O2)] C1[X(C19H12F4N2O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 364.20911279999984 0 1 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.9018,.7223,1.417;2.0403,1.2906,.5075;1.338,2.464,.2818;.3037,2.9088,1.2675;1.534,3.1992,-.8832;2.4495,2.7531,-1.8204;3.1466,1.57,-1.6185;3.8526,1.2132,-2.3572;2.9325,.8488,-.4586;3.6755,-.2974,-.273;-.9186,2.4827,.9121;.2334,4.241,1.3591;.5276,2.4423,2.4999;2.6151,3.3242,-2.7234;1.1256,-2.6937,.0529;3.044,-1.478,-.0703;3.8398,-2.5836,.2338;3.1954,-3.7829,.4427;3.7698,-4.6674,.6817;1.8053,-3.8534,.3608;1.2856,-4.7825,.542;.9863,4.1138,-1.0659;-1.0263,-3.6917,.1679;-.8794,-1.4504,-.2458;-6.0454,.3784,-.7792;-4.7926,-.0883,-.6433;-3.7366,.6813,-1.0896;-3.9083,1.6489,-1.5424;-2.4508,.1904,-.9508;-1.6174,.7836,-1.3064;-2.2157,-1.0561,-.3685;-3.2994,-1.8092,.0811;-4.5913,-1.3216,-.0606;-5.4308,-1.9074,.2901;4.915,-2.4944,.3034;-.3725,-2.6735,-.0073;-.186,-.7282,-.407;1.7443,-1.536,-.1743;-3.1613,-2.7686,.552; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/mleiferm/opt-b3lyp-pople.com-4734212/Gau-35462.inp" -scrdir="/temporal/mleiferm/opt-b3lyp-pople.com-4734212/" chk=/home/mleiferm/archivo/herbicides/group12/picolinafen/gaussian/water/CONF3/ #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 CONF3 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 1 12 12 12 12 12 12 1 12 16 19 19 19 1 12 12 12 12 1 12 1 1 16 14 19 12 12 1 12 1 12 12 12 1 1 12 1 14 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 0 1 1 0 2 1 0 0 1 0 1 0 0 0 1 1 0 1 2 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 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 15 15 16 16 17 17 18 18 20 23 24 24 24 25 26 26 27 27 29 29 31 32 32 33 2 3 9 4 5 11 12 13 6 22 7 14 8 9 10 16 20 36 38 17 38 18 35 19 20 21 36 31 36 37 26 27 33 28 29 30 31 32 33 39 34 1.0814 1.3861 1.3872 1.4964 1.3914 1.3423 1.3372 1.3365 1.384 1.0816 1.388 1.0812 1.0823 1.3826 1.3786 1.3541 1.379 1.4994 1.3323 1.3957 1.3052 1.3775 1.0812 1.0814 1.3943 1.0798 1.2227 1.3986 1.3453 1.0141 1.3438 1.3809 1.3788 1.0819 1.3833 1.083 1.3957 1.3942 1.3881 1.0776 1.0821 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 20 20 36 10 10 17 16 16 18 17 17 19 15 15 18 31 31 36 25 25 27 26 26 28 27 27 30 24 24 29 31 31 33 26 26 32 15 15 23 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 26 26 26 27 27 27 29 29 29 31 31 31 32 32 32 33 33 33 36 36 36 38 3 9 9 4 5 5 11 12 13 12 13 13 6 22 22 7 14 14 8 9 9 7 10 10 16 36 38 38 17 38 38 18 35 35 19 20 20 18 21 21 36 37 37 27 33 33 28 29 29 30 31 31 29 32 32 33 39 39 32 34 34 23 24 24 16 121.1258 120.0533 118.8209 119.6433 120.8152 119.4615 111.135 112.182 112.823 106.6498 106.6118 107.0593 119.3308 121.1244 119.5444 120.5629 119.7779 119.6551 120.6232 119.2653 120.1114 121.1841 121.1751 117.594 119.588 120.8498 122.6807 116.4514 117.2155 119.4172 123.3655 117.1309 121.0458 121.8231 119.8125 120.0999 120.0838 117.5193 121.5849 120.8934 129.1922 116.014 114.7041 119.1192 119.3137 121.567 120.8236 118.7231 120.453 119.2042 121.0233 119.7714 116.7018 124.1962 119.0807 120.0483 121.482 118.4665 119.5559 120.5225 119.9209 121.1491 113.3209 125.5226 119.1752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 22 22 5 5 14 14 6 6 8 8 2 7 9 9 36 36 38 38 20 20 38 38 20 36 10 10 38 38 10 17 16 16 35 35 17 17 19 19 36 36 37 37 31 31 37 37 25 25 33 33 25 25 27 27 26 26 28 28 27 27 30 30 24 24 29 29 31 31 39 39 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 32 32 32 32 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 16 16 20 20 20 20 36 36 36 36 38 38 17 17 17 17 38 38 18 18 18 18 20 20 20 20 31 31 31 31 36 36 36 36 27 27 27 27 33 33 33 33 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 22 6 22 7 14 7 14 8 9 8 9 2 10 2 10 16 16 17 38 18 21 18 21 23 24 23 24 16 16 18 35 18 35 15 15 19 20 19 20 15 21 15 21 29 32 29 32 15 23 15 23 28 29 28 29 32 34 32 34 30 31 30 31 24 32 24 32 33 39 33 39 26 34 26 34 -4.1095 179.162 175.8644 -0.8641 -178.7602 -1.3084 1.2656 178.7174 -94.0633 146.6388 25.621 82.7099 -36.588 -157.6058 -0.4386 179.8014 -177.173 3.067 1.3756 -179.3589 -178.8606 0.4049 179.1406 -0.9875 -0.1258 179.7462 -0.3519 -177.8919 179.5208 1.9808 59.0934 -123.3664 -174.2633 6.1997 -177.8517 1.5885 0.5449 179.9851 -2.6057 176.4595 178.9017 -2.0332 -1.8085 176.654 179.8555 0.0142 -0.6274 179.5313 -178.6395 1.8535 -179.9593 -0.6685 -0.1193 179.1715 0.6989 -178.7454 179.9877 0.5434 -163.9573 17.7434 12.3813 -165.918 179.9226 -1.0604 3.5445 -177.4386 0.089 -179.728 -179.8122 0.3708 179.9332 -0.3695 -0.1658 179.5315 179.4462 -0.1828 -0.3715 179.9995 -178.5928 -0.2023 1.7803 -179.8293 178.6712 -0.6588 0.4097 -178.9203 -0.2309 -179.93 179.1191 -0.58 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 693 A 666 A 1068 693 2430.2190020765 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= 666 RedAO= T EigKep= 1.20D-06 NBF= 666 NBsUse= 664 1.00D-06 EigRej= 9.91D-07 NBFU= 664 Berny optimization. local minimum Step number 62 out of a maximum of 206 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00172 0.00243 0.00785 0.01261 0.01535 0.01826 0.01946 0.02035 0.02046 0.02097 0.02173 0.02207 0.02234 0.02257 0.02261 0.02269 0.02277 0.02283 0.02290 0.02303 0.02307 0.02319 0.02331 0.02345 0.02361 0.02373 0.02412 0.02464 0.02756 0.03162 0.03842 0.04861 0.11097 0.12118 0.12795 0.14363 0.15637 0.15863 0.15916 0.15945 0.16000 0.16007 0.16020 0.16048 0.16103 0.16215 0.16337 0.19912 0.21476 0.21955 0.22046 0.22638 0.23091 0.23361 0.23642 0.23696 0.24035 0.24234 0.24923 0.24967 0.25109 0.25400 0.26624 0.27060 0.28039 0.28520 0.30100 0.33466 0.33842 0.35623 0.35721 0.35751 0.35767 0.35836 0.35849 0.35879 0.35912 0.36033 0.36117 0.36555 0.38779 0.40448 0.42185 0.43445 0.43859 0.44078 0.44245 0.44450 0.45466 0.45684 0.46850 0.47375 0.47949 0.48088 0.48279 0.48556 0.48598 0.49015 0.49266 0.49831 0.51020 0.54004 0.55666 0.56015 0.56728 0.59032 0.60328 0.65168 0.91899 1.29831 -5.07434746e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.04262 2.63019 2.62778 2.83549 2.64070 2.56346 2.57753 2.55786 2.62843 2.04584 2.63748 2.04666 2.04663 2.62201 2.64561 2.60067 2.61776 2.84691 2.54131 2.64720 2.48118 2.61671 2.04449 2.04712 2.64826 2.04304 2.33559 2.65844 2.56007 1.92257 2.58309 2.61868 2.61318 2.04627 2.62439 2.04840 2.65297 2.64715 2.63545 2.03791 2.04656 2.11903 2.09744 2.06646 2.08576 2.11464 2.08250 1.96144 1.95891 1.97026 1.84904 1.86292 1.85260 2.08117 2.09945 2.10255 2.10106 2.09285 2.08918 2.11708 2.08079 2.08528 2.12185 2.10459 2.05620 2.06534 2.11847 2.14111 2.02318 2.04736 2.07661 2.15919 2.04471 2.10075 2.13772 2.09246 2.09406 2.09663 2.05436 2.10539 2.12338 2.27761 2.02490 1.97994 2.07153 2.07354 2.13812 2.10259 2.06444 2.11615 2.08896 2.10686 2.08736 2.03177 2.16337 2.08805 2.09036 2.10302 2.08980 2.07853 2.09538 2.10928 2.12403 1.96803 2.19099 2.07266 0.02409 3.13928 3.14145 -0.02654 -3.13927 -0.03409 0.02624 3.13142 -2.51581 1.68531 -0.40760 0.65170 -1.43037 2.75991 0.00633 -3.14005 3.12156 -0.02482 0.01499 -3.14117 -3.12181 0.00521 3.11729 -0.01538 -0.00977 3.14075 -0.00561 -3.11175 -3.13844 0.03859 1.13905 -2.03762 -3.12648 0.02194 -3.09584 0.03449 0.01315 -3.13971 -0.09956 3.02510 3.07255 -0.08597 -0.02546 3.08518 -3.13573 0.00553 -0.00132 3.13995 -3.12951 0.01938 3.13943 -0.01116 -0.00183 3.13076 0.00555 -3.12466 3.13812 0.00791 3.05098 -0.09064 -0.04631 3.09526 -3.09073 0.03316 0.00746 3.13135 0.00062 3.14047 3.14140 -0.00194 -3.14047 0.00173 0.00194 -3.13905 3.14101 -0.00106 -0.00234 3.13878 -3.13765 0.00397 0.00346 -3.13810 3.13768 -0.00429 -0.00394 3.13728 0.00106 -3.14114 -3.14016 0.00082 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00000 -0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00003 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00003 -0.00001 0.00002 0.00003 0.00003 0.00004 -0.00002 0.00001 -0.00003 -0.00004 -0.00001 -0.00004 -0.00001 -0.00003 0.00001 -0.00002 0.00002 -0.00001 0.00004 0.00002 0.00000 0.00000 0.00002 0.00002 -0.00003 -0.00004 -0.00003 -0.00004 0.00008 0.00009 -0.00005 -0.00004 0.00000 -0.00001 0.00002 0.00001 -0.00004 -0.00006 -0.00005 -0.00007 -0.00001 -0.00000 0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00022 0.00024 -0.00015 -0.00013 -0.00027 -0.00029 0.00009 0.00007 -0.00001 -0.00002 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00001 -0.00004 0.00002 -0.00005 0.00001 0.00002 -0.00000 0.00007 0.00005 -0.00003 -0.00006 -0.00000 -0.00004 -0.00000 0.00001 0.00003 0.00004 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00001 -0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00002 0.00002 0.00003 -0.00000 -0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 0.00002 -0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00002 -0.00001 -0.00003 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00020 0.00020 -0.00011 -0.00011 0.00004 0.00002 0.00003 0.00002 -0.00003 -0.00002 -0.00003 -0.00002 -0.00003 -0.00004 0.00003 0.00001 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00025 0.00030 -0.00009 -0.00004 -0.00025 -0.00024 0.00008 0.00010 -0.00002 -0.00002 -0.00003 -0.00003 0.00002 0.00001 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00006 0.00002 0.00009 0.00004 -0.00007 -0.00009 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00003 2.04262 2.63018 2.62780 2.83550 2.64072 2.56349 2.57752 2.55784 2.62841 2.04583 2.63749 2.04666 2.04662 2.62199 2.64563 2.60070 2.61776 2.84690 2.54131 2.64721 2.48117 2.61670 2.04449 2.04712 2.64826 2.04304 2.33560 2.65843 2.56008 1.92257 2.58311 2.61868 2.61317 2.04627 2.62439 2.04840 2.65298 2.64715 2.63545 2.03790 2.04656 2.11902 2.09745 2.06646 2.08575 2.11463 2.08251 1.96145 1.95890 1.97026 1.84905 1.86292 1.85260 2.08117 2.09946 2.10254 2.10106 2.09286 2.08918 2.11707 2.08079 2.08529 2.12185 2.10459 2.05619 2.06533 2.11849 2.14111 2.02316 2.04736 2.07662 2.15919 2.04471 2.10075 2.13773 2.09247 2.09406 2.09662 2.05436 2.10539 2.12337 2.27767 2.02488 1.97992 2.07152 2.07354 2.13812 2.10260 2.06444 2.11615 2.08895 2.10686 2.08738 2.03175 2.16339 2.08804 2.09037 2.10303 2.08979 2.07853 2.09539 2.10927 2.12403 1.96801 2.19101 2.07267 0.02409 3.13930 3.14145 -0.02653 -3.13927 -0.03409 0.02624 3.13142 -2.51581 1.68530 -0.40760 0.65168 -1.43039 2.75989 0.00631 -3.14009 3.12156 -0.02483 0.01498 -3.14118 -3.12180 0.00522 3.11731 -0.01536 -0.00974 3.14077 -0.00562 -3.11178 -3.13846 0.03857 1.13925 -2.03742 -3.12659 0.02183 -3.09580 0.03452 0.01318 -3.13969 -0.09960 3.02508 3.07252 -0.08599 -0.02549 3.08514 -3.13571 0.00554 -0.00130 3.13995 -3.12951 0.01938 3.13941 -0.01119 -0.00183 3.13076 0.00554 -3.12465 3.13810 0.00792 3.05123 -0.09035 -0.04640 3.09522 -3.09098 0.03293 0.00754 3.13145 0.00060 3.14045 3.14137 -0.00196 -3.14045 0.00173 0.00197 -3.13904 3.14099 -0.00105 -0.00236 3.13878 -3.13759 0.00398 0.00355 -3.13806 3.13762 -0.00437 -0.00395 3.13724 0.00105 -3.14114 -3.14015 0.00085 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000640 0.000174 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.502700e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 15 15 16 16 17 17 18 18 20 23 24 24 24 25 26 26 27 27 29 29 31 32 32 33 2 3 9 4 5 11 12 13 6 22 7 14 8 9 10 16 20 36 38 17 38 18 35 19 20 21 36 31 36 37 26 27 33 28 29 30 31 32 33 39 34 1.0809 1.3918 1.3906 1.5005 1.3974 1.3565 1.364 1.3536 1.3909 1.0826 1.3957 1.083 1.083 1.3875 1.4 1.3762 1.3853 1.5065 1.3448 1.4008 1.313 1.3847 1.0819 1.0833 1.4014 1.0811 1.2359 1.4068 1.3547 1.0174 1.3669 1.3857 1.3828 1.0828 1.3888 1.084 1.4039 1.4008 1.3946 1.0784 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 20 20 36 10 10 17 16 16 18 17 17 19 15 15 18 31 31 36 25 25 27 26 26 28 27 27 30 24 24 29 31 31 33 26 26 32 15 15 23 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 26 26 26 27 27 27 29 29 29 31 31 31 32 32 32 33 33 33 36 36 36 38 3 9 9 4 5 5 11 12 13 12 13 13 6 22 22 7 14 14 8 9 9 7 10 10 16 36 38 38 17 38 38 18 35 35 19 20 20 18 21 21 36 37 37 27 33 33 28 29 29 30 31 31 29 32 32 33 39 39 32 34 34 23 24 24 16 121.4112 120.1747 118.3995 119.505 121.1597 119.3182 112.3823 112.2374 112.8876 105.9422 106.7375 106.1461 119.2423 120.2897 120.4675 120.3817 119.9116 119.7014 121.2998 119.2206 119.4777 121.5731 120.5839 117.8115 118.3353 121.3795 122.6767 115.9194 117.3053 118.9809 123.7125 117.1535 120.3639 122.4826 119.8892 119.9807 120.1281 117.7063 120.6299 121.6605 130.4977 116.0181 113.4423 118.6897 118.8051 122.5052 120.4697 118.2837 121.2464 119.6885 120.7144 119.5971 116.4118 123.952 119.6362 119.769 120.4942 119.7367 119.091 120.0563 120.8527 121.6978 112.7596 125.5347 118.7549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 22 22 5 5 14 14 6 6 8 8 2 7 9 9 36 36 38 38 20 20 38 38 20 36 10 10 38 38 10 17 16 16 35 35 17 17 19 19 36 36 37 37 31 31 37 37 25 25 33 33 25 25 27 27 26 26 28 28 27 27 30 30 24 24 29 29 31 31 39 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 32 32 32 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 16 16 20 20 20 20 36 36 36 36 38 38 17 17 17 17 38 38 18 18 18 18 20 20 20 20 31 31 31 31 36 36 36 36 27 27 27 27 33 33 33 33 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 22 6 22 7 14 7 14 8 9 8 9 2 10 2 10 16 16 17 38 18 21 18 21 23 24 23 24 16 16 18 35 18 35 15 15 19 20 19 20 15 21 15 21 29 32 29 32 15 23 15 23 28 29 28 29 32 34 32 34 30 31 30 31 24 32 24 32 33 39 33 39 26 34 26 1.3803 179.8675 179.992 -1.5209 -179.8669 -1.9534 1.5037 179.4172 -144.1452 96.5612 -23.3535 37.3396 -81.954 158.1313 0.3624 -179.9118 178.8523 -1.4219 0.8586 -179.9761 -178.8667 0.2987 178.6076 -0.8814 -0.5595 179.9515 -0.3212 -178.2904 -179.8196 2.2112 65.2628 -116.747 -179.1341 1.2571 -177.3784 1.9763 0.7532 -179.8921 -5.7044 173.3257 176.0441 -4.9258 -1.4585 176.768 -179.6643 0.3171 -0.0758 179.9056 -179.3078 1.1102 179.8759 -0.6397 -0.1051 179.3794 0.3177 -179.0299 179.8009 0.4533 174.8082 -5.1935 -2.6531 177.3452 -177.086 1.8999 0.4274 179.4134 0.0356 179.9357 179.989 -0.1109 -179.9357 0.0988 0.111 -179.8544 179.9668 -0.0604 -0.1339 179.8388 -179.7743 0.2273 0.1984 -179.8 179.7759 -0.2456 -0.2259 179.7527 0.0606 -179.9742 -179.9181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0389459533 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.20911279999984 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8.151657 2.831735 3.742042 5.125998 0.000000 C19H12F4N2O2 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 0 364.20911279999984 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0.2037708 0.1570729 0.0990335 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= 685 685 685 685 685 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= 666 RedAO= T EigKep= 1.92D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 9.56D-07 NBFU= 662 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= 685 685 685 685 685 MxSgAt= 39 MxSgA2= 39. 1 2.96660587e+00 4.77425084e-01 -1.06406736e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 1 6 6 6 6 6 6 1 6 8 9 9 9 1 6 6 6 6 1 6 1 1 8 7 9 6 6 1 6 1 6 6 6 1 1 6 1 7 1 -0.000315973 -0.000087484 -0.000328625 -0.000018011 -0.002607386 0.005650508 0.001343674 0.000016195 -0.000515761 0.011429417 -0.004376039 -0.008838051 -0.002717852 0.005088186 -0.001635942 0.000501125 0.002439666 -0.004381601 0.003635208 -0.000686372 -0.004047459 0.000561148 -0.001461981 0.000307407 -0.004545127 0.006847061 -0.001738741 0.013862626 0.002002748 -0.000089559 -0.016753309 -0.004856937 -0.003655406 -0.001678716 0.016350984 0.001466036 0.002492806 -0.005528970 0.014623242 0.000276739 0.000711620 -0.001215455 -0.004459567 -0.004730552 0.000523694 0.002267344 -0.008044039 0.002462053 0.005455521 -0.000474718 0.000503555 0.002569583 -0.004775086 0.001163153 0.000783437 -0.001262569 0.000306404 -0.000015142 -0.005795110 0.001270191 -0.001721010 0.000082713 -0.000110634 -0.001187100 0.000606615 0.001422443 -0.011965563 -0.016137205 0.002314184 -0.000103392 0.004435719 -0.000674615 -0.014525977 0.005345771 -0.001459900 0.010270817 -0.003843148 0.001159042 -0.000031184 0.005341843 -0.002554275 -0.001384346 0.000551503 -0.000255728 0.003168078 0.003850294 -0.002508750 0.001007898 0.000317934 0.000404670 -0.002039270 0.001070691 -0.000369563 -0.000577638 -0.005088369 0.002737016 -0.004364028 -0.003385995 0.001796162 -0.001455924 0.000502373 -0.000118426 0.000464952 0.001408844 -0.000192350 0.010958025 0.006394269 -0.000413966 0.002497938 0.000643506 0.000033595 -0.005788251 0.009775562 -0.002994027 0.002101045 -0.000642138 -0.000044519 0.016753309 0.005018202 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1391.04132383548 -1391.04133009027 -0.000006254785 -1391.04133007375 0.000000016518 -1391.04133016977 -0.000000096021 -1391.04133017081 -0.000000001037 -1391.04133017142 -0.000000000610 -1391.04133017154 -0.000000000121 -1391.04133017149 0.000000000049 -1391.04133017151 -0.000000000024 -1391.04133017 9 1.385883932193e+03 -8.111183391446e+03 2.909109942923e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323647452 LenY= 11323166510 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) PT256265.300S Wed Feb 8 09:54:41 2023 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 H C C C C C C H C O F F F H C C C C H C H H O N F C C H C H C C C H H C H N H 0.185591 0.197137 -0.120102 0.515419 -0.119601 -0.396107 0.471200 0.170712 -0.739643 -0.023608 -0.041779 -0.117598 -0.126594 0.176362 -0.073467 -0.251745 -0.125936 -0.275255 0.182852 -0.055514 0.177440 0.174034 -0.507338 -0.149521 -0.209411 -0.273535 0.064316 0.174952 -0.468026 0.194110 0.231294 0.116715 -0.184267 0.175033 0.179645 0.240266 0.388702 0.064310 0.178956 -0.00000 -24.72354 -24.72229 -24.71888 -24.69528 -19.18371 -19.11224 -14.36191 -14.33070 -10.43919 -10.29633 -10.28753 -10.26209 -10.25278 -10.23511 -10.23316 -10.21367 -10.20260 -10.19826 -10.19526 -10.19409 -10.19170 -10.19130 -10.19094 -10.18879 -10.18800 -10.18736 -10.18622 -1.32627 -1.24053 -1.23546 -1.23057 -1.10565 -1.06035 -0.97445 -0.95417 -0.88681 -0.86978 -0.82305 -0.80819 -0.79114 -0.76986 -0.76831 -0.75451 -0.71898 -0.68588 -0.66753 -0.64933 -0.64551 -0.63389 -0.62174 -0.60549 -0.60011 -0.58928 -0.58519 -0.56410 -0.55316 -0.53544 -0.53315 -0.51360 -0.50299 -0.49940 -0.49266 -0.48464 -0.48264 -0.48134 -0.47615 -0.46470 -0.45578 -0.45405 -0.44877 -0.44826 -0.44225 -0.43788 -0.43656 -0.42984 -0.42533 -0.42156 -0.41702 -0.41205 -0.40816 -0.39637 -0.38993 -0.38561 -0.37989 -0.37502 -0.35963 -0.35337 -0.32193 -0.31291 -0.30717 -0.28289 -0.28001 -0.27334 -0.27041 -0.25371 -0.23311 -0.07427 -0.04387 -0.03755 -0.02883 -0.02356 -0.00822 0.00247 0.01380 0.01660 0.02544 0.02681 0.03111 0.03553 0.03806 0.04440 0.04524 0.04678 0.05052 0.05281 0.05722 0.06324 0.06886 0.07014 0.07358 0.07501 0.08064 0.08269 0.09130 0.09489 0.09886 0.10063 0.10239 0.10690 0.10797 0.10960 0.11510 0.11834 0.12256 0.12467 0.12661 0.13162 0.13478 0.13661 0.14026 0.14305 0.14517 0.14719 0.14853 0.15130 0.15492 0.15758 0.16058 0.16320 0.16629 0.16917 0.17436 0.17644 0.17766 0.18180 0.18487 0.18803 0.19022 0.19042 0.19644 0.19727 0.20030 0.20285 0.20681 0.20857 0.20927 0.21253 0.21600 0.21670 0.21934 0.22158 0.22442 0.22648 0.22972 0.23230 0.23370 0.23753 0.23925 0.24126 0.24539 0.24716 0.25229 0.25465 0.25617 0.25894 0.26030 0.26249 0.26351 0.26686 0.26834 0.27147 0.27266 0.27360 0.28261 0.28491 0.29138 0.29460 0.29827 0.30094 0.30214 0.30500 0.31080 0.31158 0.31884 0.32226 0.32348 0.32670 0.33285 0.33431 0.33932 0.34288 0.34759 0.35175 0.35263 0.35644 0.36133 0.36240 0.36443 0.37217 0.37430 0.37684 0.38165 0.38650 0.38749 0.39119 0.39793 0.40176 0.40712 0.40867 0.41287 0.41745 0.42540 0.42964 0.43761 0.44364 0.45080 0.45179 0.45812 0.46524 0.46893 0.47630 0.47875 0.48791 0.48959 0.49708 0.51375 0.52053 0.52455 0.52965 0.53590 0.54361 0.54481 0.54723 0.55421 0.55985 0.56790 0.57361 0.58173 0.58591 0.58871 0.59069 0.59663 0.59802 0.60499 0.60952 0.61524 0.61559 0.62056 0.63008 0.63581 0.64076 0.64367 0.65441 0.65702 0.66054 0.66836 0.67322 0.68369 0.68952 0.69020 0.69429 0.70120 0.70394 0.71115 0.71302 0.71491 0.72391 0.72804 0.72957 0.73324 0.74513 0.74761 0.75176 0.76292 0.76638 0.76889 0.78510 0.78795 0.79710 0.80232 0.80704 0.81116 0.82189 0.83416 0.83714 0.84296 0.84386 0.85235 0.85551 0.86099 0.86833 0.88059 0.88743 0.88860 0.89981 0.90537 0.90966 0.91612 0.92009 0.93261 0.94187 0.94995 0.95258 0.96524 0.97098 0.97955 0.98327 0.98936 0.99381 1.00471 1.01111 1.02005 1.02018 1.02701 1.03056 1.04199 1.04516 1.05524 1.05543 1.06523 1.06785 1.07245 1.07938 1.08173 1.09582 1.10368 1.10914 1.11340 1.12730 1.14230 1.14837 1.15438 1.15921 1.16506 1.17886 1.18910 1.19990 1.21560 1.21954 1.24301 1.24852 1.27526 1.28519 1.29827 1.31127 1.32577 1.32992 1.34034 1.36375 1.38063 1.39635 1.40285 1.41229 1.41838 1.42674 1.43015 1.43456 1.44788 1.46108 1.47039 1.47331 1.48355 1.49013 1.50146 1.50673 1.51137 1.51607 1.52597 1.53426 1.53640 1.54497 1.54784 1.55194 1.55456 1.55649 1.55944 1.56711 1.56725 1.57072 1.57573 1.58256 1.58448 1.59011 1.60072 1.61109 1.61617 1.63734 1.65257 1.66328 1.67075 1.67290 1.67741 1.68576 1.70052 1.70455 1.71612 1.72448 1.72896 1.74046 1.74892 1.75359 1.76106 1.76542 1.77969 1.78927 1.80782 1.81825 1.83461 1.85417 1.87448 1.88531 1.89049 1.89589 1.90102 1.90535 1.91391 1.92002 1.92500 1.92902 1.93825 1.94557 1.94971 1.95643 1.95771 1.97546 1.98050 1.98369 1.98839 1.99683 2.00979 2.01358 2.01819 2.02409 2.03157 2.03936 2.05216 2.05707 2.06930 2.07264 2.08172 2.09355 2.09604 2.10936 2.12115 2.12639 2.15376 2.15719 2.17480 2.18705 2.23068 2.23352 2.24258 2.25432 2.26686 2.28306 2.32214 2.33595 2.34131 2.35789 2.38005 2.40631 2.41577 2.41892 2.43157 2.45051 2.45465 2.45942 2.48295 2.51760 2.52267 2.56241 2.57755 2.62262 2.63155 2.63639 2.64452 2.65252 2.67858 2.69048 2.70895 2.71117 2.71719 2.72126 2.72521 2.73284 2.73355 2.74153 2.74968 2.75799 2.76200 2.76619 2.77099 2.78104 2.78471 2.79036 2.79596 2.80659 2.80771 2.81383 2.82263 2.83000 2.83614 2.85530 2.85980 2.87711 2.88145 2.88798 2.89389 2.90140 2.91227 2.93214 2.93979 2.94511 2.95731 2.96632 2.97147 2.99081 3.02469 3.04228 3.04813 3.07282 3.08031 3.08157 3.10807 3.12072 3.13169 3.15697 3.18301 3.18676 3.22046 3.24516 3.27297 3.29594 3.33450 3.34835 3.36121 3.36650 3.37514 3.40093 3.43603 3.45498 3.47995 3.50306 3.51377 3.52086 3.53328 3.55925 3.59174 3.61666 3.62684 3.65907 3.68849 3.70549 3.71191 3.74467 3.75375 3.76636 3.77422 3.77925 3.78177 3.79324 3.84495 3.88182 3.89224 3.90962 3.91779 3.92179 3.95254 3.95769 3.96666 3.97564 3.98737 4.00460 4.01724 4.04364 4.09560 4.10150 4.10736 4.14235 4.15539 4.16456 4.17815 4.18320 4.19114 4.20365 4.27420 4.48467 4.56101 4.69679 4.83457 4.84679 4.85125 4.87517 4.91507 4.92928 5.05984 5.11638 5.12698 5.22565 5.32124 5.45311 5.79838 5.90160 6.31668 6.33116 6.37244 6.38922 6.39429 6.40695 6.42115 6.44129 6.50774 6.71949 6.73009 6.75294 23.50560 23.58774 23.65075 23.69536 23.86957 23.91544 23.92676 23.94995 23.95851 23.96701 23.97505 24.04500 24.06810 24.07494 24.08373 24.10196 24.14277 24.17869 24.18712 35.64268 35.71992 49.96990 50.03773 66.75641 66.77241 66.79041 66.82685 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 H C C C C C C H C O F F F H C C C C H C H H O N F C C H C H C C C H H C H N H 0.187611 0.176154 -0.186160 0.386720 0.035733 -0.382173 0.412445 0.173836 -0.695368 -0.040840 -0.085902 -0.072234 -0.101707 0.179942 0.006704 -0.267063 -0.131486 -0.333737 0.186427 0.022346 0.179589 0.176007 -0.506471 -0.218889 -0.226299 -0.189026 0.007060 0.178194 -0.302626 0.220758 0.133757 0.160407 -0.227878 0.177576 0.183017 0.099317 0.412260 0.085655 0.186347 -0.00000 3.01898948e+00 6.04122230e-01 -9.55979782e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6735 1.5355 -2.4299 8.1942 -152.8160 -160.0078 -150.6622 -12.9585 -1.2519 -13.3022 1.6793 -5.5124 3.8331 -12.9585 -1.2519 -13.3022 152.3251 67.8091 2.1454 43.3583 -64.4858 15.3050 15.5662 33.7266 -25.6798 -24.5772 -7634.6841 -5501.2597 -794.7164 -173.7819 -34.6902 -303.6416 -121.0248 -58.5251 11.7361 -1760.6818 -1311.0436 -1004.2455 -52.9076 39.1940 24.6342 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1391.0413302 2.754E-9 4.24E-6 -0.4245784,-1.7335066,2.158085,-9.6394092,-2.1872136,-10.1543853 C01 [X(C19H12F4N2O2)] 3.0849695 0.3556899 -0.8657981 0.000000985 0.000000091 -0.000000272 -0.000005674 0.000006791 0.000000861 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0.000001768 0.000004598 -0.000001560 0.000001623 -0.000002319 0.000001797 -0.000000966 -0.000005280 -0.000000757 -0.000000048 0.000004086 -0.000004638 0.000008307 0.000001674 -0.000000466 0.000002366 0.000003890 -0.000001148 -0.000002458 -0.000003454 0.000005568 0.000003202 -0.000001122 -0.000000075 0.000001047 -0.000001871 -0.000000432 -0.000004371 -0.000003047 -0.000003025 0.000005188 -0.000000427 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8478,.8485,1.4069;1.9832,1.3429,.4552;1.2292,2.4587,.1037;.2269,3.0093,1.0752;1.4105,3.0955,-1.127;2.3571,2.5979,-2.0164;3.1044,1.465,-1.6912;3.8294,1.0518,-2.3817;2.9052,.8518,-.4626;3.6963,-.2607,-.1518;-.8831,3.4856,.4578;.7285,4.0504,1.7998;-.1922,2.0907,1.9765;2.5068,3.0832,-2.973;1.1662,-2.7355,.0746;3.0739,-1.4745,.0301;3.8839,-2.5692,.3586;3.2553,-3.7905,.5339;3.8395,-4.667,.7868;1.8643,-3.8884,.3947;1.3439,-4.8247,.5408;.8172,3.9633,-1.3854;-.995,-3.7758,.0481;-.8469,-1.4916,-.2151;-6.0022,.4869,-.5752;-4.7367,-.0225,-.4883;-3.6655,.8565,-.4718;-3.8312,1.9252,-.5263;-2.3836,.3299,-.3819;-1.5291,.9967,-.3678;-2.1818,-1.0575,-.3085;-3.2853,-1.9201,-.3309;-4.5737,-1.394,-.4211;-5.4392,-2.0447,-.4393;4.9534,-2.4455,.4659;-.3361,-2.7337,-.0376;-.1373,-.7634,-.2509;1.7715,-1.5502,-.1181;-3.146,-2.9882,-.2793; Gaussian 16 GINC-FRESNEDILLAS MLEIFERM Optimization CONF3 water EM64L-G16RevC.01 111 C1[X(C19H12F4N2O2)] 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 0 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8478,.8485,1.4069;1.9832,1.3429,.4552;1.2292,2.4587,.1037;.227,3.0093,1.0752;1.4105,3.0955,-1.127;2.3571,2.5979,-2.0164;3.1044,1.465,-1.6912;3.8294,1.0518,-2.3817;2.9052,.8518,-.4626;3.6963,-.2607,-.1518;-.8831,3.4856,.4578;.7285,4.0504,1.7998;-.1922,2.0907,1.9765;2.5068,3.0832,-2.973;1.1662,-2.7355,.0746;3.0739,-1.4745,.0301;3.8839,-2.5692,.3586;3.2553,-3.7905,.5339;3.8395,-4.667,.7868;1.8643,-3.8884,.3947;1.3439,-4.8247,.5408;.8172,3.9633,-1.3854;-.995,-3.7758,.0481;-.8469,-1.4916,-.2151;-6.0022,.4869,-.5752;-4.7367,-.0225,-.4883;-3.6655,.8565,-.4718;-3.8312,1.9252,-.5263;-2.3836,.3299,-.3819;-1.5291,.9967,-.3678;-2.1818,-1.0575,-.3085;-3.2853,-1.9201,-.3309;-4.5737,-1.394,-.4211;-5.4392,-2.0447,-.4393;4.9534,-2.4455,.4659;-.3361,-2.7337,-.0376;-.1373,-.7634,-.2509;1.7715,-1.5502,-.1181;-3.146,-2.9882,-.2793; Optimization CONF3 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 1 12 12 12 12 12 12 1 12 16 19 19 19 1 12 12 12 12 1 12 1 1 16 14 19 12 12 1 12 1 12 12 12 1 1 12 1 14 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 0 1 1 0 2 1 0 0 1 0 1 0 0 0 1 1 0 1 2 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/mleiferm/archivo/herbicides/group12/picolinafen/gaussian/water/CONF3/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 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 15 15 16 16 17 17 18 18 20 23 24 24 24 25 26 26 27 27 29 29 31 32 32 33 2 3 9 4 5 11 12 13 6 22 7 14 8 9 10 16 20 36 38 17 38 18 35 19 20 21 36 31 36 37 26 27 33 28 29 30 31 32 33 39 34 1.0809 1.3918 1.3906 1.5005 1.3974 1.3565 1.364 1.3536 1.3909 1.0826 1.3957 1.083 1.083 1.3875 1.4 1.3762 1.3853 1.5065 1.3448 1.4008 1.313 1.3847 1.0819 1.0833 1.4014 1.0811 1.2359 1.4068 1.3547 1.0174 1.3669 1.3857 1.3828 1.0828 1.3888 1.084 1.4039 1.4008 1.3946 1.0784 1.083 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 20 20 36 10 10 17 16 16 18 17 17 19 15 15 18 31 31 36 25 25 27 26 26 28 27 27 30 24 24 29 31 31 33 26 26 32 15 15 23 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 26 26 26 27 27 27 29 29 29 31 31 31 32 32 32 33 33 33 36 36 36 38 3 9 9 4 5 5 11 12 13 12 13 13 6 22 22 7 14 14 8 9 9 7 10 10 16 36 38 38 17 38 38 18 35 35 19 20 20 18 21 21 36 37 37 27 33 33 28 29 29 30 31 31 29 32 32 33 39 39 32 34 34 23 24 24 16 121.4112 120.1747 118.3995 119.505 121.1597 119.3182 112.3823 112.2374 112.8876 105.9422 106.7375 106.1461 119.2423 120.2897 120.4675 120.3817 119.9116 119.7014 121.2998 119.2206 119.4777 121.5731 120.5839 117.8115 118.3353 121.3795 122.6767 115.9194 117.3053 118.9809 123.7125 117.1535 120.3639 122.4826 119.8892 119.9807 120.1281 117.7063 120.6299 121.6605 130.4977 116.0181 113.4423 118.6897 118.8051 122.5052 120.4697 118.2837 121.2464 119.6885 120.7144 119.5971 116.4118 123.952 119.6362 119.769 120.4942 119.7367 119.091 120.0563 120.8527 121.6978 112.7596 125.5347 118.7549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 22 22 5 5 14 14 6 6 8 8 2 7 9 9 36 36 38 38 20 20 38 38 20 36 10 10 38 38 10 17 16 16 35 35 17 17 19 19 36 36 37 37 31 31 37 37 25 25 33 33 25 25 27 27 26 26 28 28 27 27 30 30 24 24 29 29 31 31 39 39 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 32 32 32 32 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 16 16 20 20 20 20 36 36 36 36 38 38 17 17 17 17 38 38 18 18 18 18 20 20 20 20 31 31 31 31 36 36 36 36 27 27 27 27 33 33 33 33 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 33 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 22 6 22 7 14 7 14 8 9 8 9 2 10 2 10 16 16 17 38 18 21 18 21 23 24 23 24 16 16 18 35 18 35 15 15 19 20 19 20 15 21 15 21 29 32 29 32 15 23 15 23 28 29 28 29 32 34 32 34 30 31 30 31 24 32 24 32 33 39 33 39 26 34 26 34 1.3803 179.8675 179.992 -1.5209 -179.8669 -1.9534 1.5037 179.4172 -144.1452 96.5612 -23.3535 37.3396 -81.954 158.1313 0.3624 -179.9118 178.8523 -1.4219 0.8586 -179.9761 -178.8667 0.2987 178.6076 -0.8814 -0.5595 179.9515 -0.3212 -178.2904 -179.8196 2.2112 65.2628 -116.747 -179.1341 1.2571 -177.3784 1.9763 0.7532 -179.8921 -5.7044 173.3257 176.0441 -4.9258 -1.4585 176.768 -179.6643 0.3171 -0.0758 179.9056 -179.3078 1.1102 179.8759 -0.6397 -0.1051 179.3794 0.3177 -179.0299 179.8009 0.4533 174.8082 -5.1935 -2.6531 177.3452 -177.086 1.8999 0.4274 179.4134 0.0356 179.9357 179.989 -0.1109 -179.9357 0.0988 0.111 -179.8544 179.9668 -0.0604 -0.1339 179.8388 -179.7743 0.2273 0.1984 -179.8 179.7759 -0.2456 -0.2259 179.7527 0.0606 -179.9742 -179.9181 0.0471 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00151 0.00188 0.00249 0.00620 0.00895 0.01459 0.01483 0.01602 0.01740 0.01744 0.01758 0.01779 0.01806 0.01917 0.01981 0.02059 0.02176 0.02315 0.02342 0.02411 0.02508 0.02559 0.02588 0.02613 0.02636 0.02708 0.02943 0.02957 0.02980 0.03100 0.03154 0.04283 0.04930 0.10336 0.10432 0.10678 0.10766 0.10899 0.11079 0.11493 0.11517 0.11757 0.11959 0.12171 0.12291 0.12406 0.12541 0.13472 0.16588 0.17691 0.17910 0.18241 0.18697 0.18999 0.19154 0.19350 0.19684 0.20387 0.20622 0.21279 0.21985 0.22100 0.23211 0.23260 0.23713 0.24036 0.25761 0.26555 0.27859 0.29930 0.30928 0.31353 0.32348 0.32803 0.33091 0.33650 0.35455 0.35926 0.35998 0.36054 0.36095 0.36210 0.36238 0.36419 0.36544 0.36570 0.37065 0.37543 0.38483 0.38812 0.39725 0.41065 0.41515 0.42649 0.42740 0.44438 0.44990 0.46653 0.46796 0.47038 0.47114 0.47450 0.49045 0.49707 0.49960 0.51326 0.51746 0.52515 0.55913 0.72161 1.29426 Angle between quadratic step and forces= 72.91 degrees. 1 2 0.00022894 0.00000004 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 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 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 2.04262 2.63019 2.62778 2.83549 2.64070 2.56346 2.57753 2.55786 2.62843 2.04584 2.63748 2.04666 2.04663 2.62201 2.64561 2.60067 2.61776 2.84691 2.54131 2.64720 2.48118 2.61671 2.04449 2.04712 2.64826 2.04304 2.33559 2.65844 2.56007 1.92257 2.58309 2.61868 2.61318 2.04627 2.62439 2.04840 2.65297 2.64715 2.63545 2.03791 2.04656 2.11903 2.09744 2.06646 2.08576 2.11464 2.08250 1.96144 1.95891 1.97026 1.84904 1.86292 1.85260 2.08117 2.09945 2.10255 2.10106 2.09285 2.08918 2.11708 2.08079 2.08528 2.12185 2.10459 2.05620 2.06534 2.11847 2.14111 2.02318 2.04736 2.07661 2.15919 2.04471 2.10075 2.13772 2.09246 2.09406 2.09663 2.05436 2.10539 2.12338 2.27761 2.02490 1.97994 2.07153 2.07354 2.13812 2.10259 2.06444 2.11615 2.08896 2.10686 2.08736 2.03177 2.16337 2.08805 2.09036 2.10302 2.08980 2.07853 2.09538 2.10928 2.12403 1.96803 2.19099 2.07266 0.02409 3.13928 3.14145 -0.02654 -3.13927 -0.03409 0.02624 3.13142 -2.51581 1.68531 -0.40760 0.65170 -1.43037 2.75991 0.00633 -3.14005 3.12156 -0.02482 0.01499 -3.14117 -3.12181 0.00521 3.11729 -0.01538 -0.00977 3.14075 -0.00561 -3.11175 -3.13844 0.03859 1.13905 -2.03762 -3.12648 0.02194 -3.09584 0.03449 0.01315 -3.13971 -0.09956 3.02510 3.07255 -0.08597 -0.02546 3.08518 -3.13573 0.00553 -0.00132 3.13995 -3.12951 0.01938 3.13943 -0.01116 -0.00183 3.13076 0.00555 -3.12466 3.13812 0.00791 3.05098 -0.09064 -0.04631 3.09526 -3.09073 0.03316 0.00746 3.13135 0.00062 3.14047 3.14140 -0.00194 -3.14047 0.00173 0.00194 -3.13905 3.14101 -0.00106 -0.00234 3.13878 -3.13765 0.00397 0.00346 -3.13810 3.13768 -0.00429 -0.00394 3.13728 0.00106 -3.14114 -3.14016 0.00082 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00018 0.00019 -0.00007 -0.00007 0.00004 0.00003 0.00003 0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00024 0.00027 -0.00024 -0.00021 -0.00038 -0.00040 0.00009 0.00007 -0.00004 -0.00004 -0.00005 -0.00005 0.00005 0.00003 0.00005 0.00003 -0.00005 0.00000 -0.00005 0.00000 0.00006 0.00004 0.00011 0.00009 -0.00006 -0.00009 -0.00003 -0.00006 -0.00001 0.00000 0.00002 0.00004 0.00000 -0.00001 0.00002 0.00002 0.00001 0.00004 -0.00003 -0.00002 -0.00002 -0.00001 0.00001 0.00000 -0.00000 -0.00002 0.00003 0.00003 -0.00001 -0.00002 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00005 -0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 -0.00001 -0.00003 0.00002 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00002 0.00002 0.00002 -0.00002 -0.00003 -0.00002 -0.00003 0.00018 0.00019 -0.00007 -0.00007 0.00004 0.00003 0.00003 0.00002 -0.00002 -0.00004 -0.00002 -0.00003 -0.00004 -0.00005 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 0.00001 -0.00001 0.00000 0.00024 0.00027 -0.00024 -0.00021 -0.00038 -0.00040 0.00009 0.00007 -0.00004 -0.00004 -0.00005 -0.00005 0.00005 0.00003 0.00005 0.00003 -0.00005 0.00000 -0.00005 0.00000 0.00006 0.00004 0.00011 0.00009 -0.00006 -0.00009 -0.00003 -0.00006 -0.00001 0.00000 0.00002 0.00004 2.04262 2.63018 2.62780 2.83550 2.64072 2.56349 2.57751 2.55784 2.62841 2.04583 2.63749 2.04666 2.04662 2.62199 2.64564 2.60070 2.61776 2.84689 2.54131 2.64721 2.48117 2.61670 2.04449 2.04712 2.64827 2.04304 2.33560 2.65844 2.56008 1.92257 2.58310 2.61868 2.61316 2.04627 2.62439 2.04840 2.65298 2.64714 2.63545 2.03790 2.04656 2.11902 2.09745 2.06646 2.08574 2.11463 2.08252 1.96144 1.95891 1.97026 1.84904 1.86292 1.85260 2.08117 2.09946 2.10255 2.10106 2.09286 2.08917 2.11706 2.08079 2.08530 2.12185 2.10459 2.05619 2.06533 2.11849 2.14111 2.02315 2.04737 2.07661 2.15919 2.04471 2.10075 2.13773 2.09247 2.09406 2.09662 2.05436 2.10540 2.12337 2.27767 2.02488 1.97992 2.07152 2.07355 2.13812 2.10260 2.06444 2.11614 2.08894 2.10686 2.08738 2.03176 2.16339 2.08804 2.09037 2.10303 2.08979 2.07853 2.09539 2.10927 2.12402 1.96801 2.19102 2.07267 0.02407 3.13929 3.14144 -0.02653 -3.13927 -0.03408 0.02625 3.13143 -2.51581 1.68531 -0.40760 0.65167 -1.43039 2.75988 0.00631 -3.14008 3.12158 -0.02482 0.01498 -3.14118 -3.12180 0.00523 3.11731 -0.01536 -0.00975 3.14076 -0.00562 -3.11178 -3.13846 0.03856 1.13923 -2.03743 -3.12655 0.02187 -3.09580 0.03452 0.01318 -3.13969 -0.09958 3.02506 3.07253 -0.08600 -0.02549 3.08514 -3.13572 0.00554 -0.00130 3.13996 -3.12950 0.01939 3.13941 -0.01119 -0.00184 3.13075 0.00554 -3.12465 3.13811 0.00791 3.05122 -0.09037 -0.04655 3.09505 -3.09111 0.03276 0.00755 3.13142 0.00058 3.14043 3.14135 -0.00198 -3.14043 0.00175 0.00199 -3.13902 3.14096 -0.00105 -0.00238 3.13878 -3.13759 0.00400 0.00358 -3.13802 3.13762 -0.00438 -0.00397 3.13722 0.00104 -3.14114 -3.14015 0.00086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000003 0.000981 0.000229 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.422917e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 2 3 3 4 4 4 5 5 6 6 7 7 9 10 15 15 15 16 16 17 17 18 18 20 23 24 24 24 25 26 26 27 27 29 29 31 32 32 33 2 3 9 4 5 11 12 13 6 22 7 14 8 9 10 16 20 36 38 17 38 18 35 19 20 21 36 31 36 37 26 27 33 28 29 30 31 32 33 39 34 1.0809 1.3918 1.3906 1.5005 1.3974 1.3565 1.364 1.3536 1.3909 1.0826 1.3957 1.083 1.083 1.3875 1.4 1.3762 1.3853 1.5065 1.3448 1.4008 1.313 1.3847 1.0819 1.0833 1.4014 1.0811 1.2359 1.4068 1.3547 1.0174 1.3669 1.3857 1.3828 1.0828 1.3888 1.084 1.4039 1.4008 1.3946 1.0784 1.083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 3 2 2 4 3 3 3 11 11 12 3 3 6 5 5 7 6 6 8 2 2 7 9 20 20 36 10 10 17 16 16 18 17 17 19 15 15 18 31 31 36 25 25 27 26 26 28 27 27 30 24 24 29 31 31 33 26 26 32 15 15 23 15 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 9 9 9 10 15 15 15 16 16 16 17 17 17 18 18 18 20 20 20 24 24 24 26 26 26 27 27 27 29 29 29 31 31 31 32 32 32 33 33 33 36 36 36 38 3 9 9 4 5 5 11 12 13 12 13 13 6 22 22 7 14 14 8 9 9 7 10 10 16 36 38 38 17 38 38 18 35 35 19 20 20 18 21 21 36 37 37 27 33 33 28 29 29 30 31 31 29 32 32 33 39 39 32 34 34 23 24 24 16 121.4112 120.1747 118.3995 119.505 121.1597 119.3182 112.3823 112.2374 112.8876 105.9422 106.7375 106.1461 119.2423 120.2897 120.4675 120.3817 119.9116 119.7014 121.2998 119.2206 119.4777 121.5731 120.5839 117.8115 118.3353 121.3795 122.6767 115.9194 117.3053 118.9809 123.7125 117.1535 120.3639 122.4826 119.8892 119.9807 120.1281 117.7063 120.6299 121.6605 130.4977 116.0181 113.4423 118.6897 118.8051 122.5052 120.4697 118.2837 121.2464 119.6885 120.7144 119.5971 116.4118 123.952 119.6362 119.769 120.4942 119.7367 119.091 120.0563 120.8527 121.6978 112.7596 125.5347 118.7549 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 9 9 1 1 3 3 2 2 2 5 5 5 2 2 4 4 3 3 22 22 5 5 14 14 6 6 8 8 2 7 9 9 36 36 38 38 20 20 38 38 20 36 10 10 38 38 10 17 16 16 35 35 17 17 19 19 36 36 37 37 31 31 37 37 25 25 33 33 25 25 27 27 26 26 28 28 27 27 30 30 24 24 29 29 31 31 39 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 9 9 10 10 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 18 18 18 18 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 27 27 27 27 29 29 29 29 31 31 31 31 32 32 32 3 3 3 3 9 9 9 9 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 9 9 9 9 10 10 16 16 20 20 20 20 36 36 36 36 38 38 17 17 17 17 38 38 18 18 18 18 20 20 20 20 31 31 31 31 36 36 36 36 27 27 27 27 33 33 33 33 29 29 29 29 31 31 31 31 32 32 32 32 33 33 33 4 5 4 5 7 10 7 10 11 12 13 11 12 13 6 22 6 22 7 14 7 14 8 9 8 9 2 10 2 10 16 16 17 38 18 21 18 21 23 24 23 24 16 16 18 35 18 35 15 15 19 20 19 20 15 21 15 21 29 32 29 32 15 23 15 23 28 29 28 29 32 34 32 34 30 31 30 31 24 32 24 32 33 39 33 39 26 34 26 1.3803 179.8675 179.992 -1.5209 -179.8669 -1.9534 1.5037 179.4172 -144.1452 96.5612 -23.3535 37.3396 -81.954 158.1313 0.3624 -179.9118 178.8523 -1.4219 0.8586 -179.9761 -178.8667 0.2987 178.6076 -0.8814 -0.5595 179.9515 -0.3212 -178.2904 -179.8196 2.2112 65.2628 -116.747 -179.1341 1.2571 -177.3784 1.9763 0.7532 -179.8921 -5.7044 173.3257 176.0441 -4.9258 -1.4585 176.768 -179.6643 0.3171 -0.0758 179.9056 -179.3078 1.1102 179.8759 -0.6397 -0.1051 179.3794 0.3177 -179.0299 179.8009 0.4533 174.8082 -5.1935 -2.6531 177.3452 -177.086 1.8999 0.4274 179.4134 0.0356 179.9357 179.989 -0.1109 -179.9357 0.0988 0.111 -179.8544 179.9668 -0.0604 -0.1339 179.8388 -179.7743 0.2273 0.1984 -179.8 179.7759 -0.2456 -0.2259 179.7527 0.0606 -179.9742 -179.9181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 693 A 666 A 666 1068 693 96 96 2425.1731021916 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 -0.0399365339 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.080907 0.000000 2.161883 1.391838 0.000000 2.721435 2.499146 1.500476 0.000000 3.414687 2.429542 1.397400 2.501511 0.000000 3.877982 2.797136 2.405474 3.776842 1.390906 0.000000 3.399601 2.424724 2.779525 4.279934 2.417894 1.395693 0.000000 4.280329 3.397230 3.862292 5.362741 3.406093 2.165983 1.083028 0.000000 2.147796 1.390564 2.389966 3.767319 2.776584 2.400807 1.387510 2.139405 0.000000 2.660252 2.423778 3.680641 4.922894 4.176022 3.666317 2.387003 2.590878 1.399996 0.000000 3.913158 3.578708 2.375228 1.356524 2.815063 4.172373 4.960051 6.016122 4.704850 5.947910 0.000000 3.414516 3.272978 2.379265 1.363972 3.153224 4.396061 4.951413 6.007604 4.481891 5.585853 2.171863 0.000000 2.455366 2.757865 2.379780 1.353560 3.634549 4.764423 4.971073 6.020474 4.132535 5.017869 2.174822 2.172410 0.000000 4.961004 3.880174 3.389451 4.646618 2.147091 1.083047 2.149160 2.495035 3.382333 4.533810 4.839879 5.184357 5.724331 0.000000 3.883909 4.176831 5.194665 5.906464 5.958469 5.851139 4.951631 5.241151 4.022572 3.546469 6.561189 7.015396 5.362301 6.703921 0.000000 2.965702 3.050949 4.344967 5.413144 4.999021 4.613785 3.406532 3.573524 2.383881 1.376214 6.359563 6.257556 5.212122 5.487555 2.287192 0.000000 4.114091 4.350486 5.691453 6.708727 6.357099 5.888217 4.591692 4.541358 3.651757 2.371719 7.706855 7.473457 6.398958 6.704143 2.737549 1.400839 0.000000 4.925785 5.289225 6.583488 7.463298 7.319645 6.937027 5.709052 5.681381 4.760870 3.622731 8.371001 8.334603 6.968039 7.752798 2.384961 2.377026 1.384701 0.000000 5.896794 6.298762 7.619429 8.488767 8.355671 7.926795 6.654409 6.537884 5.735009 4.507431 9.427419 9.311091 7.958349 8.716483 3.374040 3.369028 2.141477 1.083291 0.000000 4.843903 5.233043 6.385454 7.121978 7.162105 6.937513 5.877744 5.998029 4.928281 4.100704 7.869479 8.141767 6.517685 7.769051 1.385260 2.724530 2.412613 1.401399 2.159036 0.000000 5.761099 6.201318 7.297466 7.931324 8.094156 7.915925 6.902307 7.018035 5.972219 5.181175 8.604013 8.985074 7.227979 8.731266 2.147991 3.804967 3.401842 2.173308 2.512676 1.081131 0.000000 4.308222 3.407944 2.156582 2.704215 1.082611 2.152604 3.401006 4.306103 3.859142 5.258620 2.552773 3.187610 3.978478 2.479931 6.864942 6.055284 7.424288 8.351582 9.398634 8.118793 9.012079 0.000000 5.595752 5.936107 6.619636 6.970397 7.374423 7.491563 6.877264 7.244657 6.073472 5.865562 7.273903 8.202944 6.227281 8.272653 2.398719 4.674634 5.035483 4.277955 4.971105 2.882364 2.610202 8.076728 0.000000 3.920260 4.061229 4.473977 4.803756 5.193110 5.498564 5.151050 5.747241 4.430674 4.707462 5.022639 6.103677 4.250219 6.307331 2.384121 3.928518 4.885826 4.761714 5.748861 3.669770 4.059684 5.821906 2.304153 0.000000 8.104430 8.097024 7.526050 6.920150 7.877664 8.741318 9.226760 10.012110 8.915568 9.736499 6.022023 7.977537 6.545211 9.213796 7.886221 9.305330 10.389766 10.258017 11.192697 9.053471 9.133677 7.697125 6.605445 5.533622 0.000000 6.906957 6.921875 6.488322 6.022789 6.922286 7.715133 8.071146 8.838387 7.691795 8.443112 5.296443 7.189698 5.585112 8.263670 6.520906 7.961344 9.028766 8.894648 9.836097 7.700533 7.816311 6.894707 5.326943 4.166951 1.366911 0.000000 5.824601 5.744942 5.182286 4.709461 5.586451 6.456757 6.905755 7.736859 6.570701 7.452976 3.939361 5.887986 4.425116 7.022265 6.045365 7.148777 8.331788 8.396588 9.403058 7.337785 7.641701 5.530058 5.372193 3.677451 2.367997 1.385746 0.000000 6.094869 5.925395 5.127274 4.495407 5.404289 6.400610 7.047856 7.930310 6.821685 7.847414 3.477784 5.542392 4.419751 6.891913 6.859834 7.716742 8.972502 9.165743 10.199034 8.190509 8.572148 5.147784 6.393421 4.547198 2.604641 2.148170 1.082840 0.000000 4.623126 4.560280 4.221310 4.014617 4.753797 5.503552 5.755087 6.566661 5.315066 6.112850 3.593782 5.318520 3.669442 6.181472 4.712357 5.762799 6.945133 7.043648 8.066066 6.036689 6.427748 4.945037 4.355511 2.388930 3.627175 2.381752 1.388765 2.159011 0.000000 3.817675 3.624029 3.157149 3.035850 3.690847 4.514846 4.841502 5.724653 4.437637 5.378875 2.700709 4.372639 2.912042 5.237290 4.624890 5.239520 6.522559 6.827878 7.888704 5.996701 6.555046 3.916781 4.820317 2.584598 4.506861 3.367821 2.143557 2.487381 1.083969 0.000000 4.776277 4.867502 4.916082 4.924956 5.551696 6.072884 6.018206 6.699354 5.435645 5.933935 4.786819 6.245357 4.369271 6.799119 3.764543 5.283071 6.286751 6.143340 7.105214 4.987916 5.229159 5.946565 2.987533 1.406787 4.129376 2.762468 2.427183 3.415277 1.403894 2.156179 0.000000 6.085503 6.246783 6.304175 6.213824 6.916627 7.422195 7.357804 7.978470 6.783962 7.178313 5.967776 7.503089 5.565740 8.097037 4.543685 6.384962 7.231456 6.857468 7.717306 5.560430 5.534067 7.249566 2.972026 2.478410 3.638000 2.394259 2.806008 3.888726 2.424480 3.404871 1.400809 0.000000 7.043152 7.159059 6.985120 6.683877 7.514284 8.155722 8.291004 8.968701 7.808901 8.351654 6.180938 7.917497 6.090093 8.757377 5.915406 7.661316 8.574400 8.243051 9.107860 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4.967084 3.406149 4.301382 2.158336 1.078416 2.144745 2.484930 8.151657 2.831735 3.742042 5.125998 0.000000 C19H12F4N2O2 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 0 364.20911279999984 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0.2037708 0.1570729 0.0990335 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= 666 RedAO= T EigKep= 1.92D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 9.56D-07 NBFU= 662 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= 685 685 685 685 685 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1391.04133017145 -1391.04133017 1 1.385883932620e+03 -8.111183393181e+03 2.909109944232e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323647452 LenY= 11323166510 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. 12064 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 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= 5.43D-14 1.00D-09 XBig12= 3.85D+02 9.65D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 5.43D-14 1.00D-09 XBig12= 6.66D+01 1.49D+00. 117 vectors produced by pass 2 Test12= 5.43D-14 1.00D-09 XBig12= 4.91D-01 9.31D-02. 117 vectors produced by pass 3 Test12= 5.43D-14 1.00D-09 XBig12= 2.32D-03 5.83D-03. 117 vectors produced by pass 4 Test12= 5.43D-14 1.00D-09 XBig12= 6.56D-06 1.60D-04. 117 vectors produced by pass 5 Test12= 5.43D-14 1.00D-09 XBig12= 1.45D-08 5.82D-06. 53 vectors produced by pass 6 Test12= 5.43D-14 1.00D-09 XBig12= 2.59D-11 3.04D-07. 3 vectors produced by pass 7 Test12= 5.43D-14 1.00D-09 XBig12= 4.02D-14 1.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 758 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 361.85 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 436.012 -52.794 402.009 0.476 -42.523 247.530 456.679 -48.392 429.320 -0.862 -45.254 269.382 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT48196S Wed Feb 8 11:35:17 2023 -24.72354 -24.72229 -24.71888 -24.69528 -19.18371 -19.11224 -14.36191 -14.33070 -10.43919 -10.29633 -10.28753 -10.26209 -10.25278 -10.23511 -10.23316 -10.21367 -10.20260 -10.19826 -10.19526 -10.19409 -10.19170 -10.19130 -10.19094 -10.18879 -10.18800 -10.18736 -10.18622 -1.32627 -1.24053 -1.23546 -1.23057 -1.10565 -1.06035 -0.97445 -0.95417 -0.88681 -0.86978 -0.82305 -0.80819 -0.79114 -0.76986 -0.76831 -0.75451 -0.71898 -0.68588 -0.66753 -0.64933 -0.64551 -0.63389 -0.62174 -0.60549 -0.60011 -0.58928 -0.58519 -0.56410 -0.55316 -0.53544 -0.53315 -0.51360 -0.50299 -0.49940 -0.49266 -0.48464 -0.48264 -0.48134 -0.47615 -0.46470 -0.45578 -0.45405 -0.44877 -0.44826 -0.44225 -0.43788 -0.43656 -0.42984 -0.42533 -0.42156 -0.41702 -0.41205 -0.40816 -0.39637 -0.38993 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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 H C C C C C C H C O F F F H C C C C H C H H O N F C C H C H C C C H H C H N H 0.187611 0.176154 -0.186160 0.386720 0.035733 -0.382173 0.412445 0.173836 -0.695368 -0.040840 -0.085903 -0.072234 -0.101707 0.179942 0.006704 -0.267063 -0.131486 -0.333737 0.186427 0.022346 0.179589 0.176007 -0.506471 -0.218889 -0.226299 -0.189026 0.007060 0.178194 -0.302626 0.220758 0.133757 0.160407 -0.227878 0.177576 0.183017 0.099317 0.412260 0.085655 0.186347 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 2 3 4 5 6 7 9 10 11 12 13 15 16 17 18 20 23 24 25 26 27 29 31 32 33 36 38 C C C C C C C O F F F C C C C C O N F C C C C C C C N 0.363765 -0.186160 0.386720 0.211739 -0.202231 0.586281 -0.695368 -0.040840 -0.085903 -0.072234 -0.101707 0.006704 -0.267063 0.051531 -0.147310 0.201935 -0.506471 0.193371 -0.226299 -0.189026 0.185254 -0.081868 0.133757 0.346754 -0.050302 0.099317 0.085655 -0.00000 3.01898973e+00 6.04122548e-01 -9.55980125e-01 4.36011567e+02 -5.27940645e+01 4.02008674e+02 4.76303111e-01 -4.25233924e+01 2.47529695e+02 -3.4020 -1.9935 -0.0003 0.0007 0.0011 5.9180 17.9991 20.5354 28.9259 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 16.8191 20.2755 28.1936 36.6918 41.4821 58.3859 66.2538 79.7197 130.7355 142.6883 148.1036 177.0239 199.8702 215.4979 232.4925 278.9019 300.7487 332.0128 334.4762 348.5097 370.6589 381.5887 410.4990 429.7719 431.8365 446.3022 458.4697 479.5265 511.2777 524.9034 535.7216 569.8288 575.2390 593.5468 609.8519 644.0446 659.3221 677.5233 693.0864 705.7964 718.9200 724.5401 733.7525 749.9933 770.1544 773.5789 812.2062 822.4347 834.7735 844.2119 852.5418 875.7061 913.9930 919.1828 921.1475 938.7863 953.1879 979.5963 983.8227 1004.2354 1012.4195 1017.0017 1018.7381 1025.0155 1041.7630 1067.3328 1090.2703 1093.7433 1120.5417 1123.3625 1157.4137 1171.3543 1172.7473 1189.1041 1208.3398 1222.6886 1251.0803 1265.7015 1270.4397 1310.5125 1319.1065 1320.6947 1347.9262 1350.7664 1365.3866 1431.6112 1446.2238 1465.2574 1474.1816 1518.4992 1525.4530 1565.1621 1609.1469 1623.8912 1635.2555 1638.1674 1644.6505 1648.2313 1656.9374 3189.9080 3193.9399 3195.1891 3200.1010 3202.4597 3207.4124 3209.5744 3215.2524 3221.9682 3222.6662 3244.2585 3493.8071 6.4455 10.3410 6.7198 12.3927 6.3818 7.3825 7.6086 6.0015 7.3846 8.0211 7.1180 6.4641 7.1821 6.4878 6.1263 7.0402 7.3664 9.7861 6.7603 7.2112 9.6573 7.1045 6.5421 3.1175 5.4788 4.0285 4.0409 7.5361 8.6031 2.5074 7.6689 11.1659 5.6736 8.3060 7.0168 7.2845 8.8372 8.2279 6.8668 2.0027 3.6085 1.2047 2.6484 8.5785 2.5798 5.9457 1.6354 1.2569 2.5488 5.9020 1.6529 5.5068 2.0697 3.2270 1.4551 1.4955 1.3228 1.3386 5.5680 1.3481 7.2466 6.0773 1.3391 2.6657 8.4548 4.1459 1.7113 2.6461 1.7481 1.3254 2.3827 1.3647 1.3080 1.1291 2.2337 2.5071 2.8711 5.0398 2.9307 2.2684 1.3778 3.6011 6.5324 3.0638 5.5242 3.1910 3.1820 2.8870 3.4076 2.5687 2.5161 2.4641 6.6111 6.6729 6.6538 5.7856 4.7464 6.0452 7.7426 1.0887 1.0886 1.0903 1.0925 1.0926 1.0957 1.0975 1.0949 1.0932 1.0955 1.0932 1.0775 0.0011 0.0025 0.0031 0.0098 0.0065 0.0148 0.0197 0.0225 0.0744 0.0962 0.0920 0.1193 0.1690 0.1775 0.1951 0.3227 0.3926 0.6356 0.4456 0.5160 0.7817 0.6095 0.6495 0.3393 0.6020 0.4728 0.5004 1.0210 1.3250 0.4070 1.2968 2.1362 1.1061 1.7241 1.5376 1.7803 2.2634 2.2253 1.9435 0.5878 1.0989 0.3726 0.8401 2.8430 0.9015 2.0964 0.6356 0.5009 1.0464 2.4783 0.7078 2.4881 1.0187 1.6064 0.7274 0.7766 0.7081 0.7568 3.1753 0.8010 4.3763 3.7034 0.8188 1.6502 5.4062 2.7827 1.1985 1.8650 1.2932 0.9854 1.8806 1.1032 1.0599 0.9407 1.9216 2.2083 2.6477 4.7569 2.7870 2.2954 1.4126 3.7008 6.9929 3.2936 6.0677 3.8533 3.9212 3.6520 4.3631 3.4897 3.4496 3.5566 10.0859 10.3676 10.4832 9.1478 7.5642 9.6761 12.5242 6.5267 6.5429 6.5580 6.5918 6.6019 6.6414 6.6614 6.6689 6.6863 6.7031 6.7790 7.7493 0.5650 0.7019 0.0887 0.3468 0.5673 10.4173 9.4614 3.3667 0.9803 0.1035 4.7661 5.3764 0.3590 2.8558 0.9200 1.7162 11.4015 6.9141 5.8573 20.7699 6.6388 1.8361 0.7291 0.3328 7.6738 4.8161 5.1217 17.2545 17.1130 46.8686 49.6756 0.1269 2.8174 7.5602 2.4908 0.3335 23.8307 2.3759 1.0939 64.5405 5.0772 130.2216 11.3063 1.1116 62.1514 37.1822 63.8935 2.5029 40.9585 102.6629 158.4757 8.8088 77.5731 75.2154 1.1507 14.7567 2.0243 8.3196 175.5381 9.1957 26.9770 4.4937 0.2161 13.8319 435.4095 308.4070 110.2153 126.6853 29.7356 17.2325 42.3432 68.4473 47.9290 3.7708 233.0571 103.5619 537.2861 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1 6 8 9 9 9 1 6 6 6 6 1 6 1 1 8 7 9 6 6 1 6 1 6 6 6 1 1 6 1 7 1 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 15.99491 18.99840 18.99840 18.99840 1.00783 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 1.00783 1.00783 15.99491 14.00307 18.99840 12.00000 12.00000 1.00783 12.00000 1.00783 12.00000 12.00000 12.00000 1.00783 1.00783 12.00000 1.00783 14.00307 1.00783 376.08349 0.99999 -0.00482 -0.00192 0.00478 0.99979 -0.0198 0.00202 0.01979 0.9998 asymmetric 1 0.00978 0.00754 0.00475 0.20377 0.15707 0.09903 725158.9 24.20 29.17 40.56 52.79 59.68 84.00 95.32 114.70 188.10 205.30 213.09 254.70 287.57 310.05 334.50 401.28 432.71 477.69 481.24 501.43 533.30 549.02 590.62 618.35 621.32 642.13 659.64 689.93 735.61 755.22 770.78 819.86 827.64 853.98 877.44 926.64 948.62 974.80 997.20 1015.48 1034.37 1042.45 1055.71 1079.07 1108.08 1113.01 1168.58 1183.30 1201.05 1214.63 1226.62 1259.95 1315.03 1322.50 1325.33 1350.70 1371.42 1409.42 1415.50 1444.87 1456.65 1463.24 1465.74 1474.77 1498.86 1535.65 1568.66 1573.65 1612.21 1616.27 1665.26 1685.32 1687.32 1710.86 1738.53 1759.18 1800.03 1821.06 1827.88 1885.54 1897.90 1900.19 1939.37 1943.45 1964.49 2059.77 2080.79 2108.18 2121.02 2184.78 2194.79 2251.92 2315.20 2336.42 2352.77 2356.96 2366.29 2371.44 2383.96 4589.57 4595.37 4597.16 4604.23 4607.63 4614.75 4617.86 4626.03 4635.69 4636.70 4667.76 5026.81 0.276198 0.298094 0.299038 0.221569 -1390.765132 -1390.743237 -1390.742292 -1390.819761 187.057 84.636 163.046 0.000 0.000 0.000 0.889 2.981 43.667 0.889 2.981 35.871 185.279 78.674 83.509 1 0.593 1.986 6.978 2 0.593 1.986 6.607 3 0.593 1.984 5.953 4 0.594 1.982 5.430 5 0.594 1.981 5.187 6 0.596 1.974 4.511 7 0.598 1.970 4.262 8 0.600 1.963 3.898 9 0.612 1.923 2.935 10 0.616 1.911 2.768 11 0.617 1.905 2.696 12 0.628 1.871 2.360 13 0.638 1.840 2.134 14 0.645 1.817 1.997 15 0.653 1.791 1.860 16 0.679 1.713 1.540 17 0.693 1.672 1.413 18 0.714 1.612 1.250 19 0.716 1.607 1.238 20 0.726 1.578 1.173 21 0.743 1.532 1.077 22 0.751 1.509 1.033 23 0.775 1.447 0.925 24 0.791 1.405 0.859 25 0.793 1.401 0.853 26 0.806 1.369 0.807 27 0.816 1.342 0.771 28 0.836 1.295 0.711 29 0.866 1.225 0.631 30 0.880 1.195 0.599 31 0.891 1.171 0.575 32 0.926 1.097 0.505 33 0.932 1.085 0.494 34 0.951 1.046 0.461 35 0.969 1.011 0.433 0.134146e+26 25.127579 57.858388 0.303559e+10 9.482243 21.833671 0.100000e+01 0.000000 0.000000 0.286669e+09 8.457380 19.473838 0.154154e+08 7.187955 16.550879 Optimization CONF3 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 7.6735 1.5355 -2.4299 8.1942 -152.8160 -160.0078 -150.6622 -12.9585 -1.2519 -13.3022 1.6793 -5.5124 3.8331 -12.9585 -1.2519 -13.3022 152.3251 67.8091 2.1454 43.3583 -64.4858 15.3050 15.5662 33.7266 -25.6798 -24.5772 -7634.6840 -5501.2597 -794.7164 -173.7819 -34.6902 -303.6415 -121.0248 -58.5251 11.7361 -1760.6818 -1311.0436 -1004.2455 -52.9076 39.1940 24.6342 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1391.0413302 1.571E-9 4.239E-6 0.2761984 0.2980936 -1390.7432366 -1390.7422924 -1390.8197607 -0.4245745,-1.7335111,2.1580856,-9.6394062,-2.1872151,-10.1543853 C01 [X(C19H12F4N2O2)] 3.0849698 0.3556902 -0.8657984 0.1640953 0.0069993 0.0419232 0.0275554 0.1282814 0.0665474 0.0157541 0.0769884 0.0757524 -0.1036659 0.2725282 -0.1937524 -0.0275573 -0.233809 0.1219337 0.0936891 -0.1175719 -0.0749581 -0.344153 0.0450977 0.1845912 -0.048324 -0.0546566 -0.160024 0.1355263 -0.2253433 -0.1620495 2.4215184 -0.129459 -0.2082162 -0.1636767 2.3145678 0.2296398 -0.2456842 0.2564675 2.3944297 -0.0418275 -0.0869626 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Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H12F4N2O2)] 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 0 364.20911279999984 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oldchk=/home/mleiferm/archivo/herbicides/group12/picolinafen/gaussian/water/CON #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 CONF3 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 1 12 12 12 12 12 12 1 12 16 19 19 19 1 12 12 12 12 1 12 1 1 16 14 19 12 12 1 12 1 12 12 12 1 1 12 1 14 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 0 1 1 0 2 1 0 0 1 0 1 0 0 0 1 1 0 1 2 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 693 A 666 A 666 1068 693 96 96 2425.1731021916 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 -0.0399365339 PCM SMD-Coulomb. 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3.624029 3.157149 3.035850 3.690847 4.514846 4.841502 5.724653 4.437637 5.378875 2.700709 4.372639 2.912042 5.237290 4.624890 5.239520 6.522559 6.827878 7.888704 5.996701 6.555046 3.916781 4.820317 2.584598 4.506861 3.367821 2.143557 2.487381 1.083969 0.000000 4.776277 4.867502 4.916082 4.924956 5.551696 6.072884 6.018206 6.699354 5.435645 5.933935 4.786819 6.245357 4.369271 6.799119 3.764543 5.283071 6.286751 6.143340 7.105214 4.987916 5.229159 5.946565 2.987533 1.406787 4.129376 2.762468 2.427183 3.415277 1.403894 2.156179 0.000000 6.085503 6.246783 6.304175 6.213824 6.916627 7.422195 7.357804 7.978470 6.783962 7.178313 5.967776 7.503089 5.565740 8.097037 4.543685 6.384962 7.231456 6.857468 7.717306 5.560430 5.534067 7.249566 2.972026 2.478410 3.638000 2.394259 2.806008 3.888726 2.424480 3.404871 1.400809 0.000000 7.043152 7.159059 6.985120 6.683877 7.514284 8.155722 8.291004 8.968701 7.808901 8.351654 6.180938 7.917497 6.090093 8.757377 5.915406 7.661316 8.574400 8.243051 9.107860 6.952328 6.907456 7.661084 4.324416 3.733738 2.366898 1.382834 2.427349 3.402830 2.787477 3.871438 2.418091 1.394618 0.000000 8.054818 8.207882 8.064916 7.742236 8.591455 9.209943 9.320909 9.963349 8.832864 9.312568 7.221337 8.955679 7.104162 9.790546 6.661359 8.545122 9.371947 8.921315 9.719828 7.578672 7.395971 8.725457 4.794390 4.630945 2.596963 2.141318 3.400558 4.284026 3.870272 4.954238 3.406279 2.160312 1.082991 0.000000 4.623914 4.813923 6.168633 7.243288 6.766892 6.191836 4.833558 4.647959 3.991128 2.595231 8.321221 7.862880 7.023893 6.955444 3.818317 2.159875 1.081897 2.167254 2.505699 3.410222 4.323743 7.849080 6.109586 5.917511 11.388901 10.033900 9.277232 9.861839 7.890016 7.386851 7.310034 8.293715 9.625855 10.439652 0.000000 4.437163 4.716053 5.425045 5.876873 6.181939 6.292450 5.674548 6.097225 4.852031 4.731745 6.262982 7.108659 5.229908 7.108814 1.506520 3.635691 4.241780 3.787010 4.674703 2.522279 2.743977 6.927949 1.235940 1.354732 6.539566 5.188385 4.915562 5.844626 3.700869 3.930398 2.507927 3.073352 4.460829 5.165096 5.321183 0.000000 3.047503 3.071163 3.517824 4.015573 4.249018 4.542845 4.189154 4.854872 3.451138 3.867706 4.371868 5.303549 3.620825 5.403502 2.386244 3.300963 4.449995 4.613931 5.668266 3.766772 4.394881 4.953798 3.146385 1.017378 6.005472 4.664779 3.888597 4.577063 2.501679 2.246945 2.066336 3.354691 4.484227 5.457823 5.409051 1.991728 0.000000 2.843415 2.956938 4.051459 4.959671 4.767584 4.599268 3.652741 4.016128 2.678294 2.317087 5.721706 6.010983 4.636688 5.491776 1.344801 1.312984 2.393319 2.765065 3.848351 2.395618 3.367471 5.737179 3.554533 2.620871 8.049162 6.695360 5.956343 6.605679 4.568260 4.176434 3.988419 5.074734 6.354344 7.234819 3.356613 2.418516 2.068831 0.000000 6.519347 6.753334 6.996983 7.012978 7.647985 8.031581 7.803367 8.330552 7.169109 7.367039 6.897466 8.299160 6.293555 8.721987 4.334106 6.408919 7.071237 6.502411 7.263058 5.134917 4.919802 8.078000 2.313976 2.744059 4.507985 3.371913 3.884406 4.967084 3.406149 4.301382 2.158336 1.078416 2.144745 2.484930 8.151657 2.831735 3.742042 5.125998 0.000000 C19H12F4N2O2 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 0 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7547,1.0623,1.3537;1.8225,1.5365,.3847;.9624,2.5682,.0202;-.0628,3.0569,1.0008;1.0565,3.1793,-1.2329;2.0233,2.741,-2.1317;2.8778,1.6908,-1.7929;3.6209,1.3229,-2.4895;2.7636,1.1014,-.542;3.6594,.075,-.2193;-1.2255,3.4117,.3989;.359,4.1613,1.6812;-.3757,2.1333,1.9395;2.1061,3.2073,-3.1058;1.3702,-2.6089,.1458;3.1541,-1.1835,.0145;4.0675,-2.1899,.3538;3.5565,-3.4566,.5814;4.2235,-4.2686,.8447;2.1772,-3.6837,.4815;1.7474,-4.6579,.6685;.3811,3.9817,-1.5013;-.6878,-3.8398,.2063;-.7537,-1.5609,-.1279;-6.0742,-.0666,-.4116;-4.766,-.4571,-.3427;-3.7788,.5147,-.3801;-4.042,1.5619,-.4617;-2.4527,.1087,-.3082;-1.6621,.8498,-.336;-2.1242,-1.2518,-.1992;-3.1451,-2.2105,-.1674;-4.4777,-1.8056,-.2395;-5.2809,-2.5317,-.216;5.1235,-1.9672,.4296;-.1283,-2.7458,.0728;-.1141,-.7734,-.2036;1.8608,-1.3807,-.0974;-2.9084,-3.2596,-.088; 0.2037708 0.1570729 0.0990335 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= 666 RedAO= T EigKep= 1.92D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 9.56D-07 NBFU= 662 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= 685 685 685 685 685 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1391.04133017152 -1391.04133017 1 1.385883932338e+03 -8.111183393086e+03 2.909109944418e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323647452 LenY= 11323166510 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. PT401.500S Wed Feb 8 11:36:09 2023 -24.72354 -24.72229 -24.71888 -24.69528 -19.18371 -19.11224 -14.36191 -14.33070 -10.43919 -10.29633 -10.28753 -10.26209 -10.25278 -10.23511 -10.23316 -10.21367 -10.20260 -10.19826 -10.19526 -10.19409 -10.19170 -10.19130 -10.19094 -10.18879 -10.18800 -10.18736 -10.18622 -1.32627 -1.24053 -1.23546 -1.23057 -1.10565 -1.06035 -0.97445 -0.95417 -0.88681 -0.86978 -0.82305 -0.80819 -0.79114 -0.76986 -0.76831 -0.75451 -0.71898 -0.68588 -0.66753 -0.64933 -0.64551 -0.63389 -0.62174 -0.60549 -0.60011 -0.58928 -0.58519 -0.56410 -0.55316 -0.53544 -0.53315 -0.51360 -0.50299 -0.49940 -0.49266 -0.48464 -0.48264 -0.48134 -0.47615 -0.46470 -0.45578 -0.45405 -0.44877 -0.44826 -0.44225 -0.43788 -0.43656 -0.42984 -0.42533 -0.42156 -0.41702 -0.41205 -0.40816 -0.39637 -0.38993 -0.38561 -0.37989 -0.37502 -0.35963 -0.35337 -0.32193 -0.31291 -0.30717 -0.28289 -0.28001 -0.27334 -0.27041 -0.25371 -0.23311 -0.07427 -0.04387 -0.03755 -0.02883 -0.02356 -0.00822 0.00247 0.01380 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1.17886 1.18910 1.19990 1.21560 1.21954 1.24301 1.24852 1.27526 1.28519 1.29827 1.31127 1.32577 1.32992 1.34034 1.36375 1.38063 1.39635 1.40285 1.41229 1.41838 1.42674 1.43015 1.43456 1.44788 1.46108 1.47039 1.47331 1.48355 1.49013 1.50146 1.50673 1.51137 1.51607 1.52597 1.53426 1.53640 1.54497 1.54784 1.55194 1.55456 1.55649 1.55944 1.56711 1.56725 1.57072 1.57573 1.58256 1.58448 1.59011 1.60072 1.61109 1.61617 1.63734 1.65257 1.66328 1.67075 1.67290 1.67741 1.68576 1.70052 1.70455 1.71612 1.72448 1.72896 1.74046 1.74892 1.75359 1.76106 1.76542 1.77969 1.78927 1.80782 1.81825 1.83461 1.85417 1.87448 1.88531 1.89049 1.89589 1.90102 1.90535 1.91391 1.92002 1.92500 1.92902 1.93825 1.94557 1.94971 1.95643 1.95771 1.97546 1.98050 1.98369 1.98839 1.99683 2.00979 2.01358 2.01819 2.02409 2.03157 2.03936 2.05216 2.05707 2.06930 2.07264 2.08172 2.09355 2.09604 2.10936 2.12115 2.12639 2.15376 2.15719 2.17480 2.18705 2.23068 2.23352 2.24258 2.25432 2.26686 2.28306 2.32214 2.33595 2.34131 2.35789 2.38005 2.40631 2.41577 2.41892 2.43157 2.45051 2.45465 2.45942 2.48295 2.51760 2.52267 2.56241 2.57755 2.62262 2.63155 2.63639 2.64452 2.65252 2.67858 2.69048 2.70895 2.71117 2.71719 2.72126 2.72521 2.73284 2.73355 2.74153 2.74968 2.75799 2.76200 2.76619 2.77099 2.78104 2.78471 2.79036 2.79596 2.80659 2.80771 2.81383 2.82263 2.83000 2.83614 2.85530 2.85980 2.87711 2.88145 2.88798 2.89389 2.90140 2.91227 2.93214 2.93979 2.94511 2.95731 2.96632 2.97147 2.99081 3.02469 3.04228 3.04813 3.07282 3.08031 3.08157 3.10807 3.12072 3.13169 3.15697 3.18301 3.18676 3.22046 3.24516 3.27297 3.29594 3.33450 3.34835 3.36121 3.36650 3.37514 3.40093 3.43603 3.45498 3.47995 3.50306 3.51377 3.52086 3.53328 3.55925 3.59174 3.61666 3.62684 3.65907 3.68849 3.70549 3.71191 3.74467 3.75375 3.76636 3.77422 3.77925 3.78177 3.79324 3.84495 3.88182 3.89224 3.90962 3.91779 3.92179 3.95254 3.95769 3.96666 3.97564 3.98737 4.00460 4.01724 4.04364 4.09560 4.10150 4.10736 4.14235 4.15539 4.16456 4.17815 4.18320 4.19114 4.20365 4.27420 4.48467 4.56101 4.69679 4.83457 4.84679 4.85125 4.87517 4.91507 4.92928 5.05984 5.11638 5.12698 5.22565 5.32124 5.45311 5.79838 5.90160 6.31668 6.33116 6.37244 6.38922 6.39429 6.40695 6.42115 6.44129 6.50774 6.71949 6.73009 6.75294 23.50560 23.58774 23.65075 23.69536 23.86957 23.91544 23.92676 23.94995 23.95851 23.96701 23.97505 24.04500 24.06810 24.07494 24.08373 24.10196 24.14277 24.17869 24.18712 35.64268 35.71992 49.96990 50.03773 66.75641 66.77241 66.79041 66.82685 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 H C C C C C C H C O F F F H C C C C H C H H O N F C C H C H C C C H H C H N H 0.187611 0.176154 -0.186160 0.386720 0.035733 -0.382173 0.412445 0.173836 -0.695368 -0.040840 -0.085902 -0.072234 -0.101707 0.179942 0.006704 -0.267063 -0.131486 -0.333737 0.186427 0.022346 0.179589 0.176007 -0.506471 -0.218889 -0.226299 -0.189026 0.007060 0.178194 -0.302626 0.220758 0.133757 0.160407 -0.227878 0.177576 0.183017 0.099317 0.412260 0.085655 0.186347 -0.00000 7.6735 1.5355 -2.4299 8.1942 -152.8160 -160.0078 -150.6622 -12.9585 -1.2519 -13.3022 1.6793 -5.5124 3.8331 -12.9585 -1.2519 -13.3022 152.3250 67.8091 2.1454 43.3583 -64.4858 15.3050 15.5662 33.7266 -25.6798 -24.5772 -7634.6841 -5501.2597 -794.7164 -173.7819 -34.6902 -303.6416 -121.0248 -58.5251 11.7361 -1760.6817 -1311.0436 -1004.2455 -52.9076 39.1940 24.6342 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS MLEIFERM 2023-02-08T00:00:00.000 0 Wavefunction CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1391.0413302 RMSD=3.415e-09 Dipole=3.0849692,0.3556898,-0.865798 Quadrupole=-0.4245808,-1.7335035,2.1580843,-9.6394113,-2.1872128,-10.1543855 PG=C01 [X(C19H12F4N2O2)] 0 1.8478026503 0.848538734 1.4068721796 0 1.9832432062 1.3429295591 0.4552454856 0 1.2291663361 2.4587094373 0.1036541442 0 0.2269497976 3.0093269655 1.0751530953 0 1.410537377 3.0954534228 -1.1269505527 0 2.357051005 2.5979215464 -2.0164404171 0 3.1044482312 1.4649673044 -1.6912146333 0 3.8293701211 1.0518477665 -2.3816994252 0 2.9051919655 0.851779486 -0.4626051149 0 3.6963271016 -0.2606580319 -0.1518385692 0 -0.883097636 3.4856453653 0.4578429355 0 0.728505457 4.0503686649 1.7997861659 0 -0.1921623768 2.0906506822 1.9765428821 0 2.5068332049 3.0832100802 -2.973023726 0 1.166237188 -2.7354930477 0.0746062322 0 3.0739068658 -1.4745163122 0.0301117773 0 3.8839375986 -2.5691977667 0.3585530826 0 3.2552944519 -3.790451344 0.5338916744 0 3.8395186544 -4.666957645 0.7867536121 0 1.8642672189 -3.8884111361 0.3947298559 0 1.3438956045 -4.8247499601 0.5407703818 0 0.8171782982 3.9633104223 -1.3854011696 0 -0.9949686835 -3.7758491589 0.048147305 0 -0.8469132437 -1.491576708 -0.2151023659 0 -6.0021954281 0.4869024862 -0.5751803111 0 -4.736715907 -0.0224621457 -0.4882612724 0 -3.6655006185 0.8564688434 -0.4717977828 0 -3.8312141519 1.925166095 -0.526278808 0 -2.3835763894 0.3299136388 -0.3819134515 0 -1.529064531 0.9966954591 -0.3677997187 0 -2.1817810222 -1.0574595403 -0.3084838358 0 -3.2852505794 -1.9200827004 -0.3308982719 0 -4.5736879519 -1.3940082714 -0.4210854312 0 -5.4392397275 -2.0446666494 -0.4393322491 0 4.9533648966 -2.4454893415 0.4658947428 0 -0.33609575 -2.7336987444 -0.0376255797 0 -0.1372815329 -0.7634297936 -0.2509195931 0 1.771505749 -1.5501589747 -0.1180656093 0 -3.1459972657 -2.9882234139 -0.2792781188 Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H12F4N2O2)] 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 0 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8478,.8485,1.4069;1.9832,1.3429,.4552;1.2292,2.4587,.1037;.227,3.0093,1.0752;1.4105,3.0955,-1.127;2.3571,2.5979,-2.0164;3.1044,1.465,-1.6912;3.8294,1.0518,-2.3817;2.9052,.8518,-.4626;3.6963,-.2607,-.1518;-.8831,3.4856,.4578;.7285,4.0504,1.7998;-.1922,2.0907,1.9765;2.5068,3.0832,-2.973;1.1662,-2.7355,.0746;3.0739,-1.4745,.0301;3.8839,-2.5692,.3586;3.2553,-3.7905,.5339;3.8395,-4.667,.7868;1.8643,-3.8884,.3947;1.3439,-4.8247,.5408;.8172,3.9633,-1.3854;-.995,-3.7758,.0481;-.8469,-1.4916,-.2151;-6.0022,.4869,-.5752;-4.7367,-.0225,-.4883;-3.6655,.8565,-.4718;-3.8312,1.9252,-.5263;-2.3836,.3299,-.3819;-1.5291,.9967,-.3678;-2.1818,-1.0575,-.3085;-3.2853,-1.9201,-.3309;-4.5737,-1.394,-.4211;-5.4392,-2.0447,-.4393;4.9534,-2.4455,.4659;-.3361,-2.7337,-.0376;-.1373,-.7634,-.2509;1.7715,-1.5502,-.1181;-3.146,-2.9882,-.2793; oldchk=/home/mleiferm/archivo/herbicides/group12/picolinafen/gaussian/water/CON #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 CONF3 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 1 12 12 12 12 12 12 1 12 16 19 19 19 1 12 12 12 12 1 12 1 1 16 14 19 12 12 1 12 1 12 12 12 1 1 12 1 14 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 0 1 1 0 2 1 0 0 1 0 1 0 0 0 1 1 0 1 2 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 693 A 666 A 666 1068 693 96 96 2425.1731021916 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 -0.0399365339 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.080907 0.000000 2.161883 1.391838 0.000000 2.721435 2.499146 1.500476 0.000000 3.414687 2.429542 1.397400 2.501511 0.000000 3.877982 2.797136 2.405474 3.776842 1.390906 0.000000 3.399601 2.424724 2.779525 4.279934 2.417894 1.395693 0.000000 4.280329 3.397230 3.862292 5.362741 3.406093 2.165983 1.083028 0.000000 2.147796 1.390564 2.389966 3.767319 2.776584 2.400807 1.387510 2.139405 0.000000 2.660252 2.423778 3.680641 4.922894 4.176022 3.666317 2.387003 2.590878 1.399996 0.000000 3.913158 3.578708 2.375228 1.356524 2.815063 4.172373 4.960051 6.016122 4.704850 5.947910 0.000000 3.414516 3.272978 2.379265 1.363972 3.153224 4.396061 4.951413 6.007604 4.481891 5.585853 2.171863 0.000000 2.455366 2.757865 2.379780 1.353560 3.634549 4.764423 4.971073 6.020474 4.132535 5.017869 2.174822 2.172410 0.000000 4.961004 3.880174 3.389451 4.646618 2.147091 1.083047 2.149160 2.495035 3.382333 4.533810 4.839879 5.184357 5.724331 0.000000 3.883909 4.176831 5.194665 5.906464 5.958469 5.851139 4.951631 5.241151 4.022572 3.546469 6.561189 7.015396 5.362301 6.703921 0.000000 2.965702 3.050949 4.344967 5.413144 4.999021 4.613785 3.406532 3.573524 2.383881 1.376214 6.359563 6.257556 5.212122 5.487555 2.287192 0.000000 4.114091 4.350486 5.691453 6.708727 6.357099 5.888217 4.591692 4.541358 3.651757 2.371719 7.706855 7.473457 6.398958 6.704143 2.737549 1.400839 0.000000 4.925785 5.289225 6.583488 7.463298 7.319645 6.937027 5.709052 5.681381 4.760870 3.622731 8.371001 8.334603 6.968039 7.752798 2.384961 2.377026 1.384701 0.000000 5.896794 6.298762 7.619429 8.488767 8.355671 7.926795 6.654409 6.537884 5.735009 4.507431 9.427419 9.311091 7.958349 8.716483 3.374040 3.369028 2.141477 1.083291 0.000000 4.843903 5.233043 6.385454 7.121978 7.162105 6.937513 5.877744 5.998029 4.928281 4.100704 7.869479 8.141767 6.517685 7.769051 1.385260 2.724530 2.412613 1.401399 2.159036 0.000000 5.761099 6.201318 7.297466 7.931324 8.094156 7.915925 6.902307 7.018035 5.972219 5.181175 8.604013 8.985074 7.227979 8.731266 2.147991 3.804967 3.401842 2.173308 2.512676 1.081131 0.000000 4.308222 3.407944 2.156582 2.704215 1.082611 2.152604 3.401006 4.306103 3.859142 5.258620 2.552773 3.187610 3.978478 2.479931 6.864942 6.055284 7.424288 8.351582 9.398634 8.118793 9.012079 0.000000 5.595752 5.936107 6.619636 6.970397 7.374423 7.491563 6.877264 7.244657 6.073472 5.865562 7.273903 8.202944 6.227281 8.272653 2.398719 4.674634 5.035483 4.277955 4.971105 2.882364 2.610202 8.076728 0.000000 3.920260 4.061229 4.473977 4.803756 5.193110 5.498564 5.151050 5.747241 4.430674 4.707462 5.022639 6.103677 4.250219 6.307331 2.384121 3.928518 4.885826 4.761714 5.748861 3.669770 4.059684 5.821906 2.304153 0.000000 8.104430 8.097024 7.526050 6.920150 7.877664 8.741318 9.226760 10.012110 8.915568 9.736499 6.022023 7.977537 6.545211 9.213796 7.886221 9.305330 10.389766 10.258017 11.192697 9.053471 9.133677 7.697125 6.605445 5.533622 0.000000 6.906957 6.921875 6.488322 6.022789 6.922286 7.715133 8.071146 8.838387 7.691795 8.443112 5.296443 7.189698 5.585112 8.263670 6.520906 7.961344 9.028766 8.894648 9.836097 7.700533 7.816311 6.894707 5.326943 4.166951 1.366911 0.000000 5.824601 5.744942 5.182286 4.709461 5.586451 6.456757 6.905755 7.736859 6.570701 7.452976 3.939361 5.887986 4.425116 7.022265 6.045365 7.148777 8.331788 8.396588 9.403058 7.337785 7.641701 5.530058 5.372193 3.677451 2.367997 1.385746 0.000000 6.094869 5.925395 5.127274 4.495407 5.404289 6.400610 7.047856 7.930310 6.821685 7.847414 3.477784 5.542392 4.419751 6.891913 6.859834 7.716742 8.972502 9.165743 10.199034 8.190509 8.572148 5.147784 6.393421 4.547198 2.604641 2.148170 1.082840 0.000000 4.623126 4.560280 4.221310 4.014617 4.753797 5.503552 5.755087 6.566661 5.315066 6.112850 3.593782 5.318520 3.669442 6.181472 4.712357 5.762799 6.945133 7.043648 8.066066 6.036689 6.427748 4.945037 4.355511 2.388930 3.627175 2.381752 1.388765 2.159011 0.000000 3.817675 3.624029 3.157149 3.035850 3.690847 4.514846 4.841502 5.724653 4.437637 5.378875 2.700709 4.372639 2.912042 5.237290 4.624890 5.239520 6.522559 6.827878 7.888704 5.996701 6.555046 3.916781 4.820317 2.584598 4.506861 3.367821 2.143557 2.487381 1.083969 0.000000 4.776277 4.867502 4.916082 4.924956 5.551696 6.072884 6.018206 6.699354 5.435645 5.933935 4.786819 6.245357 4.369271 6.799119 3.764543 5.283071 6.286751 6.143340 7.105214 4.987916 5.229159 5.946565 2.987533 1.406787 4.129376 2.762468 2.427183 3.415277 1.403894 2.156179 0.000000 6.085503 6.246783 6.304175 6.213824 6.916627 7.422195 7.357804 7.978470 6.783962 7.178313 5.967776 7.503089 5.565740 8.097037 4.543685 6.384962 7.231456 6.857468 7.717306 5.560430 5.534067 7.249566 2.972026 2.478410 3.638000 2.394259 2.806008 3.888726 2.424480 3.404871 1.400809 0.000000 7.043152 7.159059 6.985120 6.683877 7.514284 8.155722 8.291004 8.968701 7.808901 8.351654 6.180938 7.917497 6.090093 8.757377 5.915406 7.661316 8.574400 8.243051 9.107860 6.952328 6.907456 7.661084 4.324416 3.733738 2.366898 1.382834 2.427349 3.402830 2.787477 3.871438 2.418091 1.394618 0.000000 8.054818 8.207882 8.064916 7.742236 8.591455 9.209943 9.320909 9.963349 8.832864 9.312568 7.221337 8.955679 7.104162 9.790546 6.661359 8.545122 9.371947 8.921315 9.719828 7.578672 7.395971 8.725457 4.794390 4.630945 2.596963 2.141318 3.400558 4.284026 3.870272 4.954238 3.406279 2.160312 1.082991 0.000000 4.623914 4.813923 6.168633 7.243288 6.766892 6.191836 4.833558 4.647959 3.991128 2.595231 8.321221 7.862880 7.023893 6.955444 3.818317 2.159875 1.081897 2.167254 2.505699 3.410222 4.323743 7.849080 6.109586 5.917511 11.388901 10.033900 9.277232 9.861839 7.890016 7.386851 7.310034 8.293715 9.625855 10.439652 0.000000 4.437163 4.716053 5.425045 5.876873 6.181939 6.292450 5.674548 6.097225 4.852031 4.731745 6.262982 7.108659 5.229908 7.108814 1.506520 3.635691 4.241780 3.787010 4.674703 2.522279 2.743977 6.927949 1.235940 1.354732 6.539566 5.188385 4.915562 5.844626 3.700869 3.930398 2.507927 3.073352 4.460829 5.165096 5.321183 0.000000 3.047503 3.071163 3.517824 4.015573 4.249018 4.542845 4.189154 4.854872 3.451138 3.867706 4.371868 5.303549 3.620825 5.403502 2.386244 3.300963 4.449995 4.613931 5.668266 3.766772 4.394881 4.953798 3.146385 1.017378 6.005472 4.664779 3.888597 4.577063 2.501679 2.246945 2.066336 3.354691 4.484227 5.457823 5.409051 1.991728 0.000000 2.843415 2.956938 4.051459 4.959671 4.767584 4.599268 3.652741 4.016128 2.678294 2.317087 5.721706 6.010983 4.636688 5.491776 1.344801 1.312984 2.393319 2.765065 3.848351 2.395618 3.367471 5.737179 3.554533 2.620871 8.049162 6.695360 5.956343 6.605679 4.568260 4.176434 3.988419 5.074734 6.354344 7.234819 3.356613 2.418516 2.068831 0.000000 6.519347 6.753334 6.996983 7.012978 7.647985 8.031581 7.803367 8.330552 7.169109 7.367039 6.897466 8.299160 6.293555 8.721987 4.334106 6.408919 7.071237 6.502411 7.263058 5.134917 4.919802 8.078000 2.313976 2.744059 4.507985 3.371913 3.884406 4.967084 3.406149 4.301382 2.158336 1.078416 2.144745 2.484930 8.151657 2.831735 3.742042 5.125998 0.000000 C19H12F4N2O2 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 0 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7547,1.0623,1.3537;1.8225,1.5365,.3847;.9624,2.5682,.0202;-.0628,3.0569,1.0008;1.0565,3.1793,-1.2329;2.0233,2.741,-2.1317;2.8778,1.6908,-1.7929;3.6209,1.3229,-2.4895;2.7636,1.1014,-.542;3.6594,.075,-.2193;-1.2255,3.4117,.3989;.359,4.1613,1.6812;-.3757,2.1333,1.9395;2.1061,3.2073,-3.1058;1.3702,-2.6089,.1458;3.1541,-1.1835,.0145;4.0675,-2.1899,.3538;3.5565,-3.4566,.5814;4.2235,-4.2686,.8447;2.1772,-3.6837,.4815;1.7474,-4.6579,.6685;.3811,3.9817,-1.5013;-.6878,-3.8398,.2063;-.7537,-1.5609,-.1279;-6.0742,-.0666,-.4116;-4.766,-.4571,-.3427;-3.7788,.5147,-.3801;-4.042,1.5619,-.4617;-2.4527,.1087,-.3082;-1.6621,.8498,-.336;-2.1242,-1.2518,-.1992;-3.1451,-2.2105,-.1674;-4.4777,-1.8056,-.2395;-5.2809,-2.5317,-.216;5.1235,-1.9672,.4296;-.1283,-2.7458,.0728;-.1141,-.7734,-.2036;1.8608,-1.3807,-.0974;-2.9084,-3.2596,-.088; 0.2037708 0.1570729 0.0990335 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= 666 RedAO= T EigKep= 1.92D-06 NBF= 666 NBsUse= 662 1.00D-06 EigRej= 9.56D-07 NBFU= 662 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= 685 685 685 685 685 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1391.04133017152 -1391.04133017 1 1.385883932338e+03 -8.111183393086e+03 2.909109944418e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323647452 LenY= 11323166510 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 3.8230 324.31 0.3323 0.000 96 97 0.70216 -1390.90083880 2 Singlet-A 4.2242 293.51 0.0048 0.000 91 97 0.27560 94 97 -0.35972 95 97 0.52815 3 Singlet-A 4.4002 281.77 0.0379 0.000 91 97 -0.36541 94 97 0.37752 95 97 0.44117 4 Singlet-A 4.6455 266.89 0.0062 0.000 96 98 0.68721 5 Singlet-A 4.6776 265.06 0.0055 0.000 93 97 0.46302 93 102 -0.11616 96 98 0.14058 96 100 0.47275 6 Singlet-A 4.8033 258.13 0.0938 0.000 91 97 -0.14370 94 97 -0.10703 96 99 0.66494 7 Singlet-A 4.8734 254.41 0.1131 0.000 89 97 0.17740 91 97 0.46956 93 97 0.12833 94 97 0.40690 96 99 0.18630 8 Singlet-A 4.9597 249.98 0.0328 0.000 92 97 -0.35956 92 99 -0.14957 92 101 0.13257 95 98 0.54550 9 Singlet-A 5.0470 245.66 0.0339 0.000 89 97 0.13066 92 97 0.55915 93 97 0.10749 95 98 0.32116 95 99 -0.12811 96 100 -0.10662 10 Singlet-A 5.0646 244.81 0.0631 0.000 92 97 -0.12401 93 97 0.48537 93 102 0.12527 96 100 -0.44106 PT19895.800S Wed Feb 8 12:17:41 2023 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0.03806 0.04440 0.04524 0.04678 0.05052 0.05281 0.05722 0.06324 0.06886 0.07014 0.07358 0.07501 0.08064 0.08269 0.09130 0.09489 0.09886 0.10063 0.10239 0.10690 0.10797 0.10960 0.11510 0.11834 0.12256 0.12467 0.12661 0.13162 0.13478 0.13661 0.14026 0.14305 0.14517 0.14719 0.14853 0.15130 0.15492 0.15758 0.16058 0.16320 0.16629 0.16917 0.17436 0.17644 0.17766 0.18180 0.18487 0.18803 0.19022 0.19042 0.19644 0.19727 0.20030 0.20285 0.20681 0.20857 0.20927 0.21253 0.21600 0.21670 0.21934 0.22158 0.22442 0.22648 0.22972 0.23230 0.23370 0.23753 0.23925 0.24126 0.24539 0.24716 0.25229 0.25465 0.25617 0.25894 0.26030 0.26249 0.26351 0.26686 0.26834 0.27147 0.27266 0.27360 0.28261 0.28491 0.29138 0.29460 0.29827 0.30094 0.30214 0.30500 0.31080 0.31158 0.31884 0.32226 0.32348 0.32670 0.33285 0.33431 0.33932 0.34288 0.34759 0.35175 0.35263 0.35644 0.36133 0.36240 0.36443 0.37217 0.37430 0.37684 0.38165 0.38650 0.38749 0.39119 0.39793 0.40176 0.40712 0.40867 0.41287 0.41745 0.42540 0.42964 0.43761 0.44364 0.45080 0.45179 0.45812 0.46524 0.46893 0.47630 0.47875 0.48791 0.48959 0.49708 0.51375 0.52053 0.52455 0.52965 0.53590 0.54361 0.54481 0.54723 0.55421 0.55985 0.56790 0.57361 0.58173 0.58591 0.58871 0.59069 0.59663 0.59802 0.60499 0.60952 0.61524 0.61559 0.62056 0.63008 0.63581 0.64076 0.64367 0.65441 0.65702 0.66054 0.66836 0.67322 0.68369 0.68952 0.69020 0.69429 0.70120 0.70394 0.71115 0.71302 0.71491 0.72391 0.72804 0.72957 0.73324 0.74513 0.74761 0.75176 0.76292 0.76638 0.76889 0.78510 0.78795 0.79710 0.80232 0.80704 0.81116 0.82189 0.83416 0.83714 0.84296 0.84386 0.85235 0.85551 0.86099 0.86833 0.88059 0.88743 0.88860 0.89981 0.90537 0.90966 0.91612 0.92009 0.93261 0.94187 0.94995 0.95258 0.96524 0.97098 0.97955 0.98327 0.98936 0.99381 1.00471 1.01111 1.02005 1.02018 1.02701 1.03056 1.04199 1.04516 1.05524 1.05543 1.06523 1.06785 1.07245 1.07938 1.08173 1.09582 1.10368 1.10914 1.11340 1.12730 1.14230 1.14837 1.15438 1.15921 1.16506 1.17886 1.18910 1.19990 1.21560 1.21954 1.24301 1.24852 1.27526 1.28519 1.29827 1.31127 1.32577 1.32992 1.34034 1.36375 1.38063 1.39635 1.40285 1.41229 1.41838 1.42674 1.43015 1.43456 1.44788 1.46108 1.47039 1.47331 1.48355 1.49013 1.50146 1.50673 1.51137 1.51607 1.52597 1.53426 1.53640 1.54497 1.54784 1.55194 1.55456 1.55649 1.55944 1.56711 1.56725 1.57072 1.57573 1.58256 1.58448 1.59011 1.60072 1.61109 1.61617 1.63734 1.65257 1.66328 1.67075 1.67290 1.67741 1.68576 1.70052 1.70455 1.71612 1.72448 1.72896 1.74046 1.74892 1.75359 1.76106 1.76542 1.77969 1.78927 1.80782 1.81825 1.83461 1.85417 1.87448 1.88531 1.89049 1.89589 1.90102 1.90535 1.91391 1.92002 1.92500 1.92902 1.93825 1.94557 1.94971 1.95643 1.95771 1.97546 1.98050 1.98369 1.98839 1.99683 2.00979 2.01358 2.01819 2.02409 2.03157 2.03936 2.05216 2.05707 2.06930 2.07264 2.08172 2.09355 2.09604 2.10936 2.12115 2.12639 2.15376 2.15719 2.17480 2.18705 2.23068 2.23352 2.24258 2.25432 2.26686 2.28306 2.32214 2.33595 2.34131 2.35789 2.38005 2.40631 2.41577 2.41892 2.43157 2.45051 2.45465 2.45942 2.48295 2.51760 2.52267 2.56241 2.57755 2.62262 2.63155 2.63639 2.64452 2.65252 2.67858 2.69048 2.70895 2.71117 2.71719 2.72126 2.72521 2.73284 2.73355 2.74153 2.74968 2.75799 2.76200 2.76619 2.77099 2.78104 2.78471 2.79036 2.79596 2.80659 2.80771 2.81383 2.82263 2.83000 2.83614 2.85530 2.85980 2.87711 2.88145 2.88798 2.89389 2.90140 2.91227 2.93214 2.93979 2.94511 2.95731 2.96632 2.97147 2.99081 3.02469 3.04228 3.04813 3.07282 3.08031 3.08157 3.10807 3.12072 3.13169 3.15697 3.18301 3.18676 3.22046 3.24516 3.27297 3.29594 3.33450 3.34835 3.36121 3.36650 3.37514 3.40093 3.43603 3.45498 3.47995 3.50306 3.51377 3.52086 3.53328 3.55925 3.59174 3.61666 3.62684 3.65907 3.68849 3.70549 3.71191 3.74467 3.75375 3.76636 3.77422 3.77925 3.78177 3.79324 3.84495 3.88182 3.89224 3.90962 3.91779 3.92179 3.95254 3.95769 3.96666 3.97564 3.98737 4.00460 4.01724 4.04364 4.09560 4.10150 4.10736 4.14235 4.15539 4.16456 4.17815 4.18320 4.19114 4.20365 4.27420 4.48467 4.56101 4.69679 4.83457 4.84679 4.85125 4.87517 4.91507 4.92928 5.05984 5.11638 5.12698 5.22565 5.32124 5.45311 5.79838 5.90160 6.31668 6.33116 6.37244 6.38922 6.39429 6.40695 6.42115 6.44129 6.50774 6.71949 6.73009 6.75294 23.50560 23.58774 23.65075 23.69536 23.86957 23.91544 23.92676 23.94995 23.95851 23.96701 23.97505 24.04500 24.06810 24.07494 24.08373 24.10196 24.14277 24.17869 24.18712 35.64268 35.71992 49.96990 50.03773 66.75641 66.77241 66.79041 66.82685 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 H C C C C C C H C O F F F H C C C C H C H H O N F C C H C H C C C H H C H N H 0.187611 0.176154 -0.186160 0.386720 0.035733 -0.382173 0.412445 0.173836 -0.695368 -0.040840 -0.085902 -0.072234 -0.101707 0.179942 0.006704 -0.267063 -0.131486 -0.333737 0.186427 0.022346 0.179589 0.176007 -0.506471 -0.218889 -0.226299 -0.189026 0.007060 0.178194 -0.302626 0.220758 0.133757 0.160407 -0.227878 0.177576 0.183017 0.099317 0.412260 0.085655 0.186347 -0.00000 7.6735 1.5355 -2.4299 8.1942 -152.8160 -160.0078 -150.6622 -12.9585 -1.2519 -13.3022 1.6793 -5.5124 3.8331 -12.9585 -1.2519 -13.3022 152.3250 67.8091 2.1454 43.3583 -64.4858 15.3050 15.5662 33.7266 -25.6798 -24.5772 -7634.6841 -5501.2597 -794.7164 -173.7819 -34.6902 -303.6416 -121.0248 -58.5251 11.7361 -1760.6817 -1311.0436 -1004.2455 -52.9076 39.1940 24.6342 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS MLEIFERM 2023-02-08T00:00:00.000 0 Electronic spectrum CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1391.0413302 RMSD=2.364e-09 PG=C01 [X(C19H12F4N2O2)] 0 1.8478026503 0.848538734 1.4068721796 0 1.9832432062 1.3429295591 0.4552454856 0 1.2291663361 2.4587094373 0.1036541442 0 0.2269497976 3.0093269655 1.0751530953 0 1.410537377 3.0954534228 -1.1269505527 0 2.357051005 2.5979215464 -2.0164404171 0 3.1044482312 1.4649673044 -1.6912146333 0 3.8293701211 1.0518477665 -2.3816994252 0 2.9051919655 0.851779486 -0.4626051149 0 3.6963271016 -0.2606580319 -0.1518385692 0 -0.883097636 3.4856453653 0.4578429355 0 0.728505457 4.0503686649 1.7997861659 0 -0.1921623768 2.0906506822 1.9765428821 0 2.5068332049 3.0832100802 -2.973023726 0 1.166237188 -2.7354930477 0.0746062322 0 3.0739068658 -1.4745163122 0.0301117773 0 3.8839375986 -2.5691977667 0.3585530826 0 3.2552944519 -3.790451344 0.5338916744 0 3.8395186544 -4.666957645 0.7867536121 0 1.8642672189 -3.8884111361 0.3947298559 0 1.3438956045 -4.8247499601 0.5407703818 0 0.8171782982 3.9633104223 -1.3854011696 0 -0.9949686835 -3.7758491589 0.048147305 0 -0.8469132437 -1.491576708 -0.2151023659 0 -6.0021954281 0.4869024862 -0.5751803111 0 -4.736715907 -0.0224621457 -0.4882612724 0 -3.6655006185 0.8564688434 -0.4717977828 0 -3.8312141519 1.925166095 -0.526278808 0 -2.3835763894 0.3299136388 -0.3819134515 0 -1.529064531 0.9966954591 -0.3677997187 0 -2.1817810222 -1.0574595403 -0.3084838358 0 -3.2852505794 -1.9200827004 -0.3308982719 0 -4.5736879519 -1.3940082714 -0.4210854312 0 -5.4392397275 -2.0446666494 -0.4393322491 0 4.9533648966 -2.4454893415 0.4658947428 0 -0.33609575 -2.7336987444 -0.0376255797 0 -0.1372815329 -0.7634297936 -0.2509195931 0 1.771505749 -1.5501589747 -0.1180656093 0 -3.1459972657 -2.9882234139 -0.2792781188 Gaussian 16 8-Feb-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C19H12F4N2O2)] 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 0 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.8478,.8485,1.4069;1.9832,1.3429,.4552;1.2292,2.4587,.1037;.227,3.0093,1.0752;1.4105,3.0955,-1.127;2.3571,2.5979,-2.0164;3.1044,1.465,-1.6912;3.8294,1.0518,-2.3817;2.9052,.8518,-.4626;3.6963,-.2607,-.1518;-.8831,3.4856,.4578;.7285,4.0504,1.7998;-.1922,2.0907,1.9765;2.5068,3.0832,-2.973;1.1662,-2.7355,.0746;3.0739,-1.4745,.0301;3.8839,-2.5692,.3586;3.2553,-3.7905,.5339;3.8395,-4.667,.7868;1.8643,-3.8884,.3947;1.3439,-4.8247,.5408;.8172,3.9633,-1.3854;-.995,-3.7758,.0481;-.8469,-1.4916,-.2151;-6.0022,.4869,-.5752;-4.7367,-.0225,-.4883;-3.6655,.8565,-.4718;-3.8312,1.9252,-.5263;-2.3836,.3299,-.3819;-1.5291,.9967,-.3678;-2.1818,-1.0575,-.3085;-3.2853,-1.9201,-.3309;-4.5737,-1.394,-.4211;-5.4392,-2.0447,-.4393;4.9534,-2.4455,.4659;-.3361,-2.7337,-.0376;-.1373,-.7634,-.2509;1.7715,-1.5502,-.1181;-3.146,-2.9882,-.2793; oldchk=/home/mleiferm/archivo/herbicides/group12/picolinafen/gaussian/water/CON #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 CONF3 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 1 12 12 12 12 12 12 1 12 16 19 19 19 1 12 12 12 12 1 12 1 1 16 14 19 12 12 1 12 1 12 12 12 1 1 12 1 14 1 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 15.9949146 18.9984033 18.9984033 18.9984033 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 15.9949146 14.0030740 18.9984033 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 12.0000000 1.0078250 14.0030740 1.0078250 1 0 0 0 0 0 0 1 0 0 1 1 1 1 0 0 0 0 1 0 1 1 0 2 1 0 0 1 0 1 0 0 0 1 1 0 1 2 1 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 5.6000000 6.7500000 6.7500000 6.7500000 1.0000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 5.6000000 4.5500000 6.7500000 3.6000000 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 3.6000000 1.0000000 4.5500000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1323 A 1161 A 1161 1698 1323 96 96 2425.1731021916 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 -0.0399365339 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.080907 0.000000 2.161883 1.391838 0.000000 2.721435 2.499146 1.500476 0.000000 3.414687 2.429542 1.397400 2.501511 0.000000 3.877982 2.797136 2.405474 3.776842 1.390906 0.000000 3.399601 2.424724 2.779525 4.279934 2.417894 1.395693 0.000000 4.280329 3.397230 3.862292 5.362741 3.406093 2.165983 1.083028 0.000000 2.147796 1.390564 2.389966 3.767319 2.776584 2.400807 1.387510 2.139405 0.000000 2.660252 2.423778 3.680641 4.922894 4.176022 3.666317 2.387003 2.590878 1.399996 0.000000 3.913158 3.578708 2.375228 1.356524 2.815063 4.172373 4.960051 6.016122 4.704850 5.947910 0.000000 3.414516 3.272978 2.379265 1.363972 3.153224 4.396061 4.951413 6.007604 4.481891 5.585853 2.171863 0.000000 2.455366 2.757865 2.379780 1.353560 3.634549 4.764423 4.971073 6.020474 4.132535 5.017869 2.174822 2.172410 0.000000 4.961004 3.880174 3.389451 4.646618 2.147091 1.083047 2.149160 2.495035 3.382333 4.533810 4.839879 5.184357 5.724331 0.000000 3.883909 4.176831 5.194665 5.906464 5.958469 5.851139 4.951631 5.241151 4.022572 3.546469 6.561189 7.015396 5.362301 6.703921 0.000000 2.965702 3.050949 4.344967 5.413144 4.999021 4.613785 3.406532 3.573524 2.383881 1.376214 6.359563 6.257556 5.212122 5.487555 2.287192 0.000000 4.114091 4.350486 5.691453 6.708727 6.357099 5.888217 4.591692 4.541358 3.651757 2.371719 7.706855 7.473457 6.398958 6.704143 2.737549 1.400839 0.000000 4.925785 5.289225 6.583488 7.463298 7.319645 6.937027 5.709052 5.681381 4.760870 3.622731 8.371001 8.334603 6.968039 7.752798 2.384961 2.377026 1.384701 0.000000 5.896794 6.298762 7.619429 8.488767 8.355671 7.926795 6.654409 6.537884 5.735009 4.507431 9.427419 9.311091 7.958349 8.716483 3.374040 3.369028 2.141477 1.083291 0.000000 4.843903 5.233043 6.385454 7.121978 7.162105 6.937513 5.877744 5.998029 4.928281 4.100704 7.869479 8.141767 6.517685 7.769051 1.385260 2.724530 2.412613 1.401399 2.159036 0.000000 5.761099 6.201318 7.297466 7.931324 8.094156 7.915925 6.902307 7.018035 5.972219 5.181175 8.604013 8.985074 7.227979 8.731266 2.147991 3.804967 3.401842 2.173308 2.512676 1.081131 0.000000 4.308222 3.407944 2.156582 2.704215 1.082611 2.152604 3.401006 4.306103 3.859142 5.258620 2.552773 3.187610 3.978478 2.479931 6.864942 6.055284 7.424288 8.351582 9.398634 8.118793 9.012079 0.000000 5.595752 5.936107 6.619636 6.970397 7.374423 7.491563 6.877264 7.244657 6.073472 5.865562 7.273903 8.202944 6.227281 8.272653 2.398719 4.674634 5.035483 4.277955 4.971105 2.882364 2.610202 8.076728 0.000000 3.920260 4.061229 4.473977 4.803756 5.193110 5.498564 5.151050 5.747241 4.430674 4.707462 5.022639 6.103677 4.250219 6.307331 2.384121 3.928518 4.885826 4.761714 5.748861 3.669770 4.059684 5.821906 2.304153 0.000000 8.104430 8.097024 7.526050 6.920150 7.877664 8.741318 9.226760 10.012110 8.915568 9.736499 6.022023 7.977537 6.545211 9.213796 7.886221 9.305330 10.389766 10.258017 11.192697 9.053471 9.133677 7.697125 6.605445 5.533622 0.000000 6.906957 6.921875 6.488322 6.022789 6.922286 7.715133 8.071146 8.838387 7.691795 8.443112 5.296443 7.189698 5.585112 8.263670 6.520906 7.961344 9.028766 8.894648 9.836097 7.700533 7.816311 6.894707 5.326943 4.166951 1.366911 0.000000 5.824601 5.744942 5.182286 4.709461 5.586451 6.456757 6.905755 7.736859 6.570701 7.452976 3.939361 5.887986 4.425116 7.022265 6.045365 7.148777 8.331788 8.396588 9.403058 7.337785 7.641701 5.530058 5.372193 3.677451 2.367997 1.385746 0.000000 6.094869 5.925395 5.127274 4.495407 5.404289 6.400610 7.047856 7.930310 6.821685 7.847414 3.477784 5.542392 4.419751 6.891913 6.859834 7.716742 8.972502 9.165743 10.199034 8.190509 8.572148 5.147784 6.393421 4.547198 2.604641 2.148170 1.082840 0.000000 4.623126 4.560280 4.221310 4.014617 4.753797 5.503552 5.755087 6.566661 5.315066 6.112850 3.593782 5.318520 3.669442 6.181472 4.712357 5.762799 6.945133 7.043648 8.066066 6.036689 6.427748 4.945037 4.355511 2.388930 3.627175 2.381752 1.388765 2.159011 0.000000 3.817675 3.624029 3.157149 3.035850 3.690847 4.514846 4.841502 5.724653 4.437637 5.378875 2.700709 4.372639 2.912042 5.237290 4.624890 5.239520 6.522559 6.827878 7.888704 5.996701 6.555046 3.916781 4.820317 2.584598 4.506861 3.367821 2.143557 2.487381 1.083969 0.000000 4.776277 4.867502 4.916082 4.924956 5.551696 6.072884 6.018206 6.699354 5.435645 5.933935 4.786819 6.245357 4.369271 6.799119 3.764543 5.283071 6.286751 6.143340 7.105214 4.987916 5.229159 5.946565 2.987533 1.406787 4.129376 2.762468 2.427183 3.415277 1.403894 2.156179 0.000000 6.085503 6.246783 6.304175 6.213824 6.916627 7.422195 7.357804 7.978470 6.783962 7.178313 5.967776 7.503089 5.565740 8.097037 4.543685 6.384962 7.231456 6.857468 7.717306 5.560430 5.534067 7.249566 2.972026 2.478410 3.638000 2.394259 2.806008 3.888726 2.424480 3.404871 1.400809 0.000000 7.043152 7.159059 6.985120 6.683877 7.514284 8.155722 8.291004 8.968701 7.808901 8.351654 6.180938 7.917497 6.090093 8.757377 5.915406 7.661316 8.574400 8.243051 9.107860 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4.967084 3.406149 4.301382 2.158336 1.078416 2.144745 2.484930 8.151657 2.831735 3.742042 5.125998 0.000000 C19H12F4N2O2 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 0 364.20911279999984 AuxInfo=1/0/N:2;3;4;5;6;7;9;15;16;17;18;20;26;27;29;31;32;33;36;11;12;13;25;24;38;10;23;1;8;14;19;21;22;28;30;34;35;37;39/rA:39nH0C0C0C0C0C0C0H0C0O0F0F0F0H0C0C0C0C0H0C0H0H0O0N0F0C0C0H0C0H0C0C0C0H0H0C0H0N0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.7547,1.0623,1.3537;1.8225,1.5365,.3847;.9624,2.5682,.0202;-.0628,3.0569,1.0008;1.0565,3.1793,-1.2329;2.0233,2.741,-2.1317;2.8778,1.6908,-1.7929;3.6209,1.3229,-2.4895;2.7636,1.1014,-.542;3.6594,.075,-.2193;-1.2255,3.4117,.3989;.359,4.1613,1.6812;-.3757,2.1333,1.9395;2.1061,3.2073,-3.1058;1.3702,-2.6089,.1458;3.1541,-1.1835,.0145;4.0675,-2.1899,.3538;3.5565,-3.4566,.5814;4.2235,-4.2686,.8447;2.1772,-3.6837,.4815;1.7474,-4.6579,.6685;.3811,3.9817,-1.5013;-.6878,-3.8398,.2063;-.7537,-1.5609,-.1279;-6.0742,-.0666,-.4116;-4.766,-.4571,-.3427;-3.7788,.5147,-.3801;-4.042,1.5619,-.4617;-2.4527,.1087,-.3082;-1.6621,.8498,-.336;-2.1242,-1.2518,-.1992;-3.1451,-2.2105,-.1674;-4.4777,-1.8056,-.2395;-5.2809,-2.5317,-.216;5.1235,-1.9672,.4296;-.1283,-2.7458,.0728;-.1141,-.7734,-.2036;1.8608,-1.3807,-.0974;-2.9084,-3.2596,-.088; 0.2037708 0.1570729 0.0990335 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= 1161 RedAO= T EigKep= 1.17D-06 NBF= 1161 NBsUse= 1156 1.00D-06 EigRej= 9.64D-07 NBFU= 1156 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= 1297 1297 1297 1297 1297 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1391.04516403552 -1391.08978679214 -0.044622756627 -1391.13470441877 -0.044917626630 -1391.13521031095 -0.000505892177 -1391.13525510813 -0.000044797176 -1391.13525841335 -0.000003305223 -1391.13525907189 -0.000000658546 -1391.13525911806 -0.000000046168 -1391.13525912407 -0.000000006007 -1391.13525912433 -0.000000000265 -1391.13525912432 0.000000000011 -1391.13525912 11 1.385409785544e+03 -8.111402948352e+03 2.909709717526e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321097884 LenY= 11319346232 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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4.57622 4.59164 4.60712 4.61396 4.63426 4.65392 4.65749 4.66486 4.67230 4.67584 4.69059 4.69701 4.70787 4.71768 4.72320 4.72615 4.73219 4.74204 4.74837 4.75274 4.76018 4.76943 4.77488 4.77871 4.79329 4.80396 4.82173 4.82913 4.84305 4.84958 4.85585 4.88288 4.89788 4.91897 4.93081 4.94019 4.95240 4.96262 4.97162 4.99335 5.01080 5.01852 5.02348 5.08058 5.08803 5.12147 5.13498 5.14851 5.16255 5.18998 5.20948 5.20960 5.23484 5.25866 5.25897 5.33062 5.33802 5.36430 5.38548 5.40521 5.43099 5.43786 5.49893 5.52237 5.54059 5.55912 5.59783 5.63538 5.66832 5.69247 5.69807 5.72054 5.78778 5.82724 5.83619 5.86139 5.88469 5.89127 5.93539 5.97312 5.97904 5.98498 5.98836 6.03957 6.08193 6.13063 6.14081 6.16060 6.25558 6.27949 6.32557 6.42002 6.42965 6.43820 6.48209 6.49620 6.51988 6.53470 6.53808 6.53937 6.54652 6.59359 6.59740 6.60061 6.61908 6.62200 6.62274 6.62730 6.64457 6.65652 6.67407 6.70141 6.72718 6.73069 6.74228 6.74532 6.75135 6.76117 6.80189 6.80733 6.82460 6.84281 6.84791 6.85439 6.86075 6.86739 6.90040 6.91131 6.93872 6.98366 7.04425 7.07490 7.09515 7.09687 7.10423 7.11169 7.11798 7.12937 7.14039 7.14521 7.16553 7.17356 7.17895 7.18716 7.22957 7.24137 7.25428 7.26216 7.27739 7.28442 7.29626 7.31331 7.32288 7.33192 7.33524 7.34418 7.34962 7.35856 7.37194 7.37372 7.38462 7.40531 7.40891 7.41102 7.41804 7.43772 7.44588 7.45633 7.45949 7.47308 7.48627 7.50740 7.51247 7.52034 7.52959 7.55820 7.56662 7.57864 7.59212 7.60793 7.61353 7.62344 7.63211 7.63880 7.65789 7.67149 7.68282 7.69261 7.70373 7.71618 7.72035 7.77907 7.84775 7.86065 7.88553 7.89318 7.92084 7.92679 7.93884 7.94754 7.95676 7.96843 7.97104 8.01707 8.02292 8.04624 8.05970 8.08184 8.09196 8.10612 8.11567 8.15396 8.22945 8.26618 8.28367 8.30103 8.31611 8.33901 8.34552 8.35229 8.42725 8.45415 8.48328 8.48774 8.53159 8.55018 8.68295 8.73327 8.87504 8.89383 8.97661 9.10065 9.12745 9.37944 9.39185 10.34389 10.46856 10.62000 10.63042 10.73672 10.84330 11.17803 11.25200 11.43214 11.57423 14.39485 14.44431 14.49570 14.50682 14.60749 14.65806 14.84889 15.03433 15.09093 15.13333 19.29072 19.29837 19.32116 19.32773 19.34332 19.35622 19.36191 19.36887 19.37373 19.37906 19.38682 19.40704 19.45041 19.46030 19.46254 19.47746 19.62261 19.72876 19.85046 19.86428 24.03850 24.05298 24.28321 24.43339 24.94240 24.96439 24.97091 24.99816 25.00530 25.13308 25.23380 25.38502 25.39828 25.41103 25.42458 25.43616 25.70108 25.80671 25.81312 36.17209 36.39418 50.29063 50.43228 66.96821 67.02138 67.03938 67.05612 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 H C C C C C C H C O F F F H C C C C H C H H O N F C C H C H C C C H H C H N H 0.181249 -0.392991 0.501990 1.504404 -0.518889 -0.025849 -0.224290 0.166135 0.391554 -0.806635 -0.459426 -0.438252 -0.483275 0.162065 0.554627 0.813404 -0.428780 -0.121109 0.163273 0.140514 0.173321 0.160193 -0.941193 -0.925789 -0.569614 0.269871 -0.089096 0.169807 -0.190603 0.304544 0.406976 0.196340 -0.306235 0.167885 0.164060 0.677352 0.417218 -0.954189 0.189432 -0.00000 7.5411 1.6583 -2.3529 8.0718 -150.8897 -159.7880 -150.1383 -12.7892 -1.1206 -12.8681 2.7156 -6.1827 3.4671 -12.7892 -1.1206 -12.8681 145.7178 71.1921 3.3168 42.6389 -61.5406 14.9360 14.7373 33.4344 -24.4401 -23.7568 -7544.7858 -5483.8935 -793.4510 -174.0379 -30.5921 -298.5502 -111.8580 -56.2881 15.3601 -1760.9570 -1306.8842 -1001.0786 -51.0190 39.8410 24.0460 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS MLEIFERM 2023-02-08T00:00:00.000 0 Single Point CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1391.1352591 RMSD=7.675e-09 Dipole=3.0366755,0.407599,-0.8352154 Quadrupole=0.3508744,-2.2623215,1.911447,-9.6419427,-2.0336609,-9.8493127 PG=C01 [X(C19H12F4N2O2)] 0 1.8478026503 0.848538734 1.4068721796 0 1.9832432062 1.3429295591 0.4552454856 0 1.2291663361 2.4587094373 0.1036541442 0 0.2269497976 3.0093269655 1.0751530953 0 1.410537377 3.0954534228 -1.1269505527 0 2.357051005 2.5979215464 -2.0164404171 0 3.1044482312 1.4649673044 -1.6912146333 0 3.8293701211 1.0518477665 -2.3816994252 0 2.9051919655 0.851779486 -0.4626051149 0 3.6963271016 -0.2606580319 -0.1518385692 0 -0.883097636 3.4856453653 0.4578429355 0 0.728505457 4.0503686649 1.7997861659 0 -0.1921623768 2.0906506822 1.9765428821 0 2.5068332049 3.0832100802 -2.973023726 0 1.166237188 -2.7354930477 0.0746062322 0 3.0739068658 -1.4745163122 0.0301117773 0 3.8839375986 -2.5691977667 0.3585530826 0 3.2552944519 -3.790451344 0.5338916744 0 3.8395186544 -4.666957645 0.7867536121 0 1.8642672189 -3.8884111361 0.3947298559 0 1.3438956045 -4.8247499601 0.5407703818 0 0.8171782982 3.9633104223 -1.3854011696 0 -0.9949686835 -3.7758491589 0.048147305 0 -0.8469132437 -1.491576708 -0.2151023659 0 -6.0021954281 0.4869024862 -0.5751803111 0 -4.736715907 -0.0224621457 -0.4882612724 0 -3.6655006185 0.8564688434 -0.4717977828 0 -3.8312141519 1.925166095 -0.526278808 0 -2.3835763894 0.3299136388 -0.3819134515 0 -1.529064531 0.9966954591 -0.3677997187 0 -2.1817810222 -1.0574595403 -0.3084838358 0 -3.2852505794 -1.9200827004 -0.3308982719 0 -4.5736879519 -1.3940082714 -0.4210854312 0 -5.4392397275 -2.0446666494 -0.4393322491 0 4.9533648966 -2.4454893415 0.4658947428 0 -0.33609575 -2.7336987444 -0.0376255797 0 -0.1372815329 -0.7634297936 -0.2509195931 0 1.771505749 -1.5501589747 -0.1180656093 0 -3.1459972657 -2.9882234139 -0.2792781188