Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF13 gas EM64L-G16RevC.01 9-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 592 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C17H13ClFN3O)] C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 316.65280319999977 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0986,1.0306,3.0852;5.4561,-.7798,.1945;-.3676,1.3383,-1.2114;-.353,-1.8358,-1.507;-.5953,-1.5453,-2.788;.7453,-3.337,-2.6302;.0016,.2827,-.3535;-.599,1.5185,.1647;-.8292,-.9806,-.4525;1.4654,.0449,-.2018;-2.0164,1.5863,.6068;1.9905,-.3084,1.0355;2.3073,.1128,-1.3051;-2.3512,1.3948,1.9423;-3.0404,1.855,-.2944;3.34,-.5884,1.1795;3.6585,-.1658,-1.1777;.4598,-2.8999,-1.4316;-3.6612,1.471,2.3834;-4.3567,1.9342,.1313;4.1534,-.5121,.0649;-4.6665,1.7444,1.4694;.0778,-2.4732,-3.4237;.075,2.2192,.658;-1.879,-.7541,-.6323;-.7607,-1.5307,.4874;1.3429,-.3531,1.9028;1.9054,.3814,-2.2732;-2.7952,1.9978,-1.3383;3.7573,-.8548,2.141;4.32,-.1188,-2.032;.8091,-3.3103,-.4965;-3.8903,1.314,3.4282;-5.1406,2.145,-.5831;-5.692,1.8049,1.8078;.0824,-2.5334,-4.5008; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2511807/Gau-55496.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2511807/" chk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/gas/CONF13/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 epoxiconazole_RS CONF13 gas 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7343 1.3362 1.4095 1.407 1.3357 1.4388 1.3411 1.3108 1.3074 1.3496 1.4685 1.5153 1.4907 1.4863 1.0902 1.089 1.0911 1.3898 1.3895 1.39 1.3904 1.3858 1.0833 1.3856 1.082 1.3843 1.3857 1.0817 1.3819 1.0816 1.3816 1.0815 1.0793 1.3859 1.0811 1.3865 1.0814 1.0816 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 120.9027 109.6607 129.1222 102.5932 102.5352 116.1665 116.019 120.0283 119.995 114.3338 116.9728 115.043 122.2321 116.5991 115.1885 111.2203 108.7641 108.112 111.4631 109.2502 107.9171 120.1421 120.4194 119.3707 120.6131 121.2213 118.1624 120.7806 119.8284 119.3854 120.5313 119.8364 119.6318 119.2124 119.0162 121.7667 120.7622 118.9497 120.2875 118.5731 121.1866 120.2389 118.8453 121.0044 120.1499 110.2482 123.1327 126.6192 119.1554 120.034 120.8101 120.0654 119.7824 120.1521 118.9806 119.1206 121.8987 120.0871 119.5018 120.4108 114.9529 121.7344 123.3112 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 174.9889 0.8668 -75.1397 47.9848 164.919 97.7194 -139.1561 -22.2219 -1.0588 178.935 -174.5552 5.4386 -0.4276 179.1466 0.7314 -179.2621 -0.1812 -179.7478 0.0409 151.4927 -151.9873 -0.5355 84.9337 -36.6298 -155.8024 152.0681 30.5046 -88.668 -54.4081 -175.9715 64.8558 141.8355 -41.1766 74.7727 -108.2395 -78.7607 98.2271 162.279 -18.3858 93.9391 -86.7256 -57.8823 121.4529 177.2174 -3.6467 0.1979 179.3339 -177.1309 2.6255 -0.1199 179.6365 -1.7065 179.0907 178.9383 -0.2645 -179.1032 1.1627 0.2479 -179.4862 -0.163 179.4105 -179.3027 0.2708 0.0103 179.7732 -179.7466 0.0163 -179.1513 0.5926 0.053 179.7969 -0.0231 179.9447 179.7074 -0.3248 179.9705 0.0511 0.3928 -179.5266 -179.8948 0.0245 0.3402 -179.7405 0.1797 179.9824 -179.5621 0.2406 -0.195 -179.9959 179.8372 0.0363 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 615 A 592 A 949 615 2012.1250656497 36 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= 592 RedAO= T EigKep= 1.10D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 7.79D-07 NBFU= 590 Berny optimization. local minimum Step number 14 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00109 0.00246 0.00515 0.00952 0.01699 0.01701 0.01757 0.02224 0.02233 0.02238 0.02250 0.02256 0.02264 0.02268 0.02271 0.02277 0.02278 0.02280 0.02286 0.02300 0.02306 0.02319 0.02334 0.02375 0.02605 0.02614 0.02943 0.03979 0.04422 0.05569 0.05755 0.06924 0.09585 0.12862 0.14583 0.15293 0.15773 0.15996 0.16000 0.16000 0.16001 0.16003 0.16006 0.16018 0.16216 0.16330 0.17398 0.19566 0.21230 0.21794 0.21993 0.22110 0.22715 0.23038 0.23337 0.24062 0.24178 0.24591 0.24843 0.24998 0.25077 0.26525 0.27708 0.29802 0.32196 0.32740 0.33774 0.33939 0.34705 0.34788 0.35044 0.35525 0.35621 0.35772 0.35793 0.35810 0.35817 0.35835 0.35866 0.35894 0.36189 0.36757 0.38069 0.40453 0.43406 0.43487 0.43670 0.44348 0.47271 0.47560 0.47865 0.48014 0.48219 0.48492 0.48677 0.48758 0.52089 0.53953 0.56325 0.59262 0.63163 0.77490 -1.23205580e-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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.33874 2.56009 2.71336 2.70242 2.56627 2.74528 2.55553 2.50020 2.49392 2.57435 2.79569 2.88090 2.83003 2.82001 2.05728 2.05703 2.06425 2.63999 2.63779 2.64013 2.64107 2.63240 2.04968 2.63116 2.04671 2.62738 2.63073 2.04704 2.62063 2.04586 2.61981 2.04571 2.03938 2.63295 2.04554 2.63411 2.04756 2.04784 2.03946 2.11301 1.91093 2.25360 1.78791 1.79193 2.01607 2.02598 2.08129 2.09708 2.00675 2.04700 1.99760 2.14662 2.02288 2.00915 1.95613 1.89327 1.88054 1.92757 1.90516 1.89985 2.09799 2.09407 2.08974 2.11041 2.11172 2.06104 2.10312 2.09051 2.08949 2.10177 2.08181 2.09960 2.08303 2.07297 2.12709 2.10848 2.06191 2.11278 2.06550 2.12780 2.08986 2.06803 2.12580 2.08934 1.92629 2.14501 2.21188 2.07831 2.09115 2.11371 2.09484 2.09113 2.09722 2.07116 2.07382 2.13821 2.09659 2.08496 2.10163 2.00758 2.12323 2.15234 3.05169 0.01420 -1.33777 0.79506 2.84912 1.67721 -2.47315 -0.41909 -0.01689 3.12153 -3.04349 0.09492 -0.00747 3.12624 0.01135 -3.12691 -0.00222 -3.13578 0.01140 2.65354 -2.64598 -0.00384 1.54519 -0.56796 -2.65610 2.71324 0.60008 -1.48805 -0.88846 -3.00162 1.19344 2.49229 -0.70602 1.31564 -1.88267 -1.36135 1.72352 2.86414 -0.28330 1.65495 -1.49248 -0.99075 2.14501 3.08533 -0.06848 0.00031 3.12969 -3.08545 0.05603 -0.00030 3.14117 -0.02804 3.12876 3.11922 -0.00716 -3.12922 0.01919 0.00669 -3.12808 -0.00194 3.13261 -3.13132 0.00322 0.00192 3.13766 -3.13956 -0.00381 -3.12387 0.01195 0.00259 3.13842 -0.00176 3.13976 3.13281 -0.00885 -3.14109 0.00369 0.00740 -3.13101 3.14109 -0.00369 0.00523 -3.13955 0.00257 3.14111 -3.13318 0.00536 -0.00297 -3.14149 3.13869 0.00017 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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2.71334 2.70241 2.56628 2.74527 2.55553 2.50020 2.49393 2.57436 2.79571 2.88089 2.83003 2.81999 2.05728 2.05703 2.06426 2.64000 2.63778 2.64014 2.64107 2.63240 2.04969 2.63117 2.04671 2.62738 2.63073 2.04704 2.62064 2.04586 2.61981 2.04571 2.03938 2.63295 2.04554 2.63412 2.04756 2.04784 2.03946 2.11299 1.91093 2.25363 1.78791 1.79192 2.01608 2.02597 2.08130 2.09706 2.00675 2.04703 1.99760 2.14665 2.02284 2.00915 1.95613 1.89326 1.88056 1.92758 1.90517 1.89982 2.09797 2.09410 2.08973 2.11040 2.11173 2.06104 2.10312 2.09051 2.08949 2.10177 2.08181 2.09960 2.08303 2.07297 2.12708 2.10848 2.06191 2.11277 2.06550 2.12779 2.08987 2.06804 2.12579 2.08935 1.92629 2.14503 2.21186 2.07832 2.09114 2.11371 2.09484 2.09113 2.09722 2.07117 2.07382 2.13820 2.09658 2.08497 2.10163 2.00759 2.12324 2.15233 3.05172 0.01418 -1.33804 0.79479 2.84883 1.67701 -2.47335 -0.41931 -0.01687 3.12153 -3.04354 0.09486 -0.00745 3.12624 0.01135 -3.12689 -0.00223 -3.13577 0.01142 2.65353 -2.64596 -0.00385 1.54509 -0.56806 -2.65617 2.71313 0.59999 -1.48812 -0.88858 -3.00172 1.19335 2.49256 -0.70573 1.31592 -1.88236 -1.36107 1.72383 2.86431 -0.28312 1.65512 -1.49231 -0.99054 2.14522 3.08536 -0.06847 0.00031 3.12967 -3.08548 0.05601 -0.00031 3.14118 -0.02806 3.12875 3.11920 -0.00717 -3.12922 0.01917 0.00670 -3.12810 -0.00193 3.13261 -3.13130 0.00324 0.00192 3.13767 -3.13957 -0.00382 -3.12385 0.01197 0.00260 3.13843 -0.00176 3.13977 3.13283 -0.00882 -3.14109 0.00369 0.00740 -3.13101 3.14109 -0.00369 0.00522 -3.13956 0.00257 3.14111 -3.13318 0.00536 -0.00298 -3.14149 3.13868 0.00017 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001218 0.000288 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.246198e-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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7668 1.3547 1.4358 1.4301 1.358 1.4527 1.3523 1.323 1.3197 1.3623 1.4794 1.5245 1.4976 1.4923 1.0887 1.0885 1.0924 1.397 1.3959 1.3971 1.3976 1.393 1.0846 1.3924 1.0831 1.3903 1.3921 1.0832 1.3868 1.0826 1.3863 1.0825 1.0792 1.3933 1.0825 1.3939 1.0835 1.0837 1.0792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.0664 109.488 129.1219 102.4397 102.6698 115.5124 116.08 119.249 120.1539 114.9781 117.2844 114.4542 122.9924 115.9024 115.1157 112.0783 108.4765 107.7473 110.4417 109.1574 108.8532 120.206 119.9813 119.7333 120.9174 120.9929 118.0889 120.4998 119.7773 119.7192 120.4227 119.279 120.2983 119.3488 118.7725 121.8732 120.8071 118.1386 121.0532 118.3443 121.9141 119.7403 118.4893 121.7992 119.7106 110.3682 122.9002 126.7313 119.0784 119.8139 121.1069 120.0255 119.8129 120.1616 118.6687 118.8209 122.5102 120.1256 119.4594 120.4148 115.0261 121.6524 123.3199 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 174.8487 0.8136 -76.6486 45.5534 163.2424 96.0969 -141.701 -24.012 -0.9676 178.8503 -174.3791 5.4388 -0.4279 179.1202 0.6506 -179.1587 -0.1271 -179.6667 0.6533 152.0369 -151.6036 -0.22 88.5331 -32.542 -152.1831 155.4573 34.3823 -85.2588 -50.9051 -171.9801 68.3788 142.7978 -40.4517 75.3805 -107.869 -77.9998 98.7507 164.1029 -16.2317 94.8219 -85.5127 -56.7657 122.8998 176.7765 -3.9235 0.0179 179.3179 -176.7833 3.2101 -0.0174 179.976 -1.6067 179.2647 178.7184 -0.4102 -179.2913 1.0993 0.3834 -179.226 -0.1109 179.4851 -179.4113 0.1847 0.1101 179.7749 -179.8833 -0.2185 -178.9848 0.6848 0.1486 179.8182 -0.1011 179.895 179.4968 -0.507 -179.971 0.2114 0.424 -179.3936 179.9714 -0.2112 0.2994 -179.8832 0.1472 179.9724 -179.518 0.3072 -0.1704 -179.994 179.8334 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0409136946 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 316.65280319999977 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0.3668021 0.1652319 0.1302899 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 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= 592 RedAO= T EigKep= 1.19D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.68D-07 NBFU= 590 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 1 -1.68035053e+00 -5.65177080e-01 -3.78621989e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.010115718 -0.003109902 0.010301099 0.013599136 -0.002808722 0.001325026 -0.001692615 0.008909686 -0.020810440 -0.002777031 0.001068581 0.011260141 -0.010092539 0.012511754 -0.010022443 0.008485836 -0.011206271 -0.006163823 0.005561853 -0.008891523 0.005990256 -0.002771924 0.006013247 0.011376542 -0.006008777 0.000740933 0.006282711 -0.000353969 0.000392673 0.000250686 0.001839425 0.001834556 -0.001085220 -0.003125926 -0.000228152 0.004824920 -0.001827902 0.001133067 -0.004901329 -0.004307038 0.001082715 -0.002739004 -0.000213512 0.001038745 -0.005533268 0.001801894 -0.001418029 0.005186150 0.003206789 0.000559544 -0.004726032 0.004873933 -0.006823983 0.015065735 -0.002423182 -0.000471660 0.004854421 -0.003708411 0.001022405 -0.003568768 -0.007870737 0.001477161 -0.000879010 -0.005075232 0.000160174 0.001732376 0.001923618 -0.003279401 -0.017743283 -0.000026107 -0.000730441 -0.000185208 0.000275506 0.001375495 -0.000881255 0.000788447 -0.000497795 0.000741831 -0.000915970 -0.000048605 0.000558139 -0.001347646 0.000580906 -0.000345990 0.001668475 -0.000326684 -0.000805775 0.001447001 -0.000309059 0.000327196 0.001494145 -0.000304307 -0.000057128 -0.000171556 0.000362746 0.000359808 0.000290839 -0.000256280 0.001170488 -0.001119624 0.000335371 -0.001056343 -0.001504836 0.000091614 0.000507298 -0.000038079 0.000019440 -0.000610504 0.020810440 0.005312824 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.42944911992 -1455.42945055237 -0.000001432455 -1455.42945052918 0.000000023192 -1455.42945057590 -0.000000046723 -1455.42945057719 -0.000000001291 -1455.42945057758 -0.000000000386 -1455.42945057762 -0.000000000038 -1455.42945057770 -0.000000000083 -1455.42945057763 0.000000000069 -1455.42945058 9 1.450373393811e+03 -7.406231112615e+03 2.504450824326e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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) PT139849.800S 2021-07-10T01:52:41.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.434997 -0.165852 0.052508 0.221924 -0.148070 -0.118981 0.845962 -1.142433 -0.909017 0.662012 0.749611 -0.346748 -0.629558 -0.263481 0.008343 0.034010 0.200885 -0.117120 -0.498897 -0.194924 -0.450049 -0.140529 -0.046764 0.196730 0.195075 0.175160 0.142967 0.148637 0.149435 0.136417 0.137299 0.134135 0.145941 0.134467 0.134773 0.131134 -0.00000 -101.57496 -24.69753 -19.16171 -14.41028 -14.34383 -14.31074 -10.27354 -10.26635 -10.26040 -10.25839 -10.24587 -10.24472 -10.22288 -10.21861 -10.20777 -10.20426 -10.20355 -10.20234 -10.20214 -10.20073 -10.19848 -10.19795 -10.19614 -9.48972 -7.25414 -7.24464 -7.24426 -1.23640 -1.10933 -1.08982 -0.91807 -0.91794 -0.88711 -0.86017 -0.85591 -0.79786 -0.79488 -0.77731 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3.84760 3.86045 3.89582 3.94876 3.96636 3.97772 3.97794 4.00279 4.01977 4.06417 4.11434 4.13687 4.14617 4.15104 4.18248 4.20317 4.29782 4.46770 4.60756 4.65124 4.81278 4.82256 4.83677 4.87401 5.09411 5.19452 5.43489 5.56636 5.63917 6.33508 6.43853 6.73360 9.82069 23.52480 23.60112 23.79907 23.86103 23.89056 23.90255 23.92505 23.94162 23.95433 23.96377 23.96729 24.04677 24.06342 24.07501 24.08930 24.16164 24.17651 25.92169 26.30031 26.75526 35.48236 35.54113 35.68179 49.96501 66.79555 215.82251 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.464872 -0.172818 0.029461 0.240639 -0.155757 -0.123082 0.803673 -1.160482 -0.915698 0.737565 0.715668 -0.361594 -0.615411 -0.221179 -0.003462 0.025868 0.163723 -0.121658 -0.489913 -0.211783 -0.441014 -0.138897 -0.045989 0.198611 0.193637 0.177998 0.146861 0.152368 0.153143 0.139261 0.140268 0.137494 0.148399 0.136629 0.137164 0.135438 -0.00000 -1.76861774e+00 -4.91347492e-01 -3.69060003e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.4954 -1.2489 -0.9381 4.7590 -139.2518 -147.5577 -138.7641 -5.2385 6.3710 5.8491 2.6061 -5.6998 3.0937 -5.2385 6.3710 5.8491 -143.8826 -24.0851 -7.4491 -15.2397 25.9238 21.5511 13.1381 -16.2202 10.2035 18.3830 -6966.0577 -2828.2547 -879.5559 -69.5159 242.8188 -42.3247 110.5389 28.2058 27.6172 -1766.5914 -1313.9846 -638.7098 151.6022 33.9463 -53.8106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1455.4294506 8.453E-9 2.956E-6 4.3905464,-6.0084912,1.6179449,0.3743786,-2.3253968,-5.9557802 C01 [X(C17H13Cl1F1N3O1)] -1.3342925 0.5923889 1.1723376 0.000000168 -0.000000189 -0.000000958 -0.000004683 0.000001274 -0.000000590 0.000002904 -0.000003122 0.000006525 -0.000001151 0.000004392 0.000007043 -0.000008143 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0.000000324 0.000000377 -0.000001283 0.000000727 -0.000000540 0.000001293 -0.000000046 -0.000000272 -0.000000084 0.000000107 -0.000000417 0.000000540 0.000000083 -0.000000193 0.000000331 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1016,1.0321,3.1416;5.4759,-.8061,.1578;-.3729,1.3929,-1.221;-.3435,-1.8537,-1.5226;-.5435,-1.597,-2.841;.7929,-3.4067,-2.5761;-.0002,.3012,-.366;-.6107,1.5322,.1823;-.8511,-.9568,-.4987;1.4694,.0574,-.2122;-2.0319,1.6039,.6315;1.9904,-.3412,1.0212;2.3134,.1624,-1.319;-2.3715,1.4095,1.9727;-3.0605,1.8742,-.2752;3.3457,-.6342,1.1547;3.6702,-.1273,-1.201;.4659,-2.929,-1.3901;-3.6872,1.4866,2.4155;-4.3835,1.9547,.1506;4.1569,-.5221,.0355;-4.6963,1.7628,1.4953;.1527,-2.5572,-3.4272;.0691,2.2152,.6889;-1.8785,-.6964,-.7466;-.843,-1.4968,.4508;1.3374,-.4122,1.8842;1.9015,.4717,-2.2718;-2.7996,2.0125,-1.3174;3.7752,-.9372,2.1011;4.344,-.0568,-2.0453;.7809,-3.3109,-.4312;-3.9131,1.3272,3.4621;-5.1681,2.1667,-.566;-5.724,1.8239,1.8336;.1942,-2.6516,-4.5015; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization epoxiconazole_RS CONF13 gas EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1016,1.0321,3.1416;5.4759,-.8061,.1578;-.3729,1.3929,-1.221;-.3435,-1.8537,-1.5226;-.5435,-1.597,-2.841;.7929,-3.4067,-2.5761;-.0002,.3012,-.366;-.6107,1.5322,.1823;-.8511,-.9568,-.4987;1.4694,.0574,-.2122;-2.0319,1.6039,.6315;1.9904,-.3412,1.0212;2.3134,.1624,-1.319;-2.3715,1.4095,1.9727;-3.0605,1.8742,-.2752;3.3457,-.6342,1.1547;3.6702,-.1273,-1.201;.4659,-2.929,-1.3901;-3.6872,1.4866,2.4155;-4.3835,1.9547,.1506;4.1569,-.5221,.0355;-4.6963,1.7628,1.4953;.1527,-2.5572,-3.4272;.0691,2.2152,.6889;-1.8785,-.6964,-.7466;-.843,-1.4968,.4508;1.3374,-.4122,1.8842;1.9015,.4717,-2.2718;-2.7996,2.0125,-1.3174;3.7752,-.9372,2.1011;4.344,-.0568,-2.0453;.7809,-3.3109,-.4312;-3.9131,1.3272,3.4621;-5.1681,2.1667,-.566;-5.724,1.8239,1.8336;.1942,-2.6516,-4.5015; Optimization epoxiconazole_RS CONF13 gas 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/gas/CONF13/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 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 19 19 20 20 22 23 14 21 7 8 5 9 18 23 18 23 8 9 10 11 24 25 26 12 13 14 15 16 27 17 28 19 20 29 21 30 21 31 32 22 33 22 34 35 36 1.7668 1.3547 1.4358 1.4301 1.358 1.4527 1.3523 1.323 1.3197 1.3623 1.4794 1.5245 1.4976 1.4923 1.0887 1.0885 1.0924 1.397 1.3959 1.3971 1.3976 1.393 1.0846 1.3924 1.0831 1.3903 1.3921 1.0832 1.3868 1.0826 1.3863 1.0825 1.0792 1.3933 1.0825 1.3939 1.0835 1.0837 1.0792 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 9 4 18 3 3 8 8 9 3 3 7 7 11 4 4 4 7 7 25 7 7 12 8 8 14 10 10 16 10 10 17 1 1 11 11 11 20 12 12 21 13 13 21 4 4 6 14 14 22 15 15 22 2 2 16 19 19 20 5 5 6 4 4 4 5 6 7 7 7 7 7 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 9 18 18 23 23 9 10 9 10 10 11 24 11 24 24 7 25 26 25 26 26 12 13 13 14 15 15 16 27 27 17 28 28 11 19 19 20 29 29 21 30 30 21 31 31 6 32 32 22 33 33 22 34 34 16 17 17 20 35 35 6 36 36 121.0664 109.488 129.1219 102.4397 102.6698 115.5124 116.08 119.249 120.1539 114.9781 117.2844 114.4542 122.9924 115.9024 115.1157 112.0783 108.4765 107.7473 110.4417 109.1574 108.8532 120.206 119.9813 119.7333 120.9174 120.9929 118.0889 120.4998 119.7773 119.7192 120.4227 119.279 120.2983 119.3488 118.7725 121.8732 120.8071 118.1386 121.0532 118.3443 121.9141 119.7403 118.4893 121.7992 119.7106 110.3682 122.9002 126.7313 119.0784 119.8139 121.1069 120.0255 119.8129 120.1616 118.6687 118.8209 122.5102 120.1256 119.4594 120.4148 115.0261 121.6524 123.3199 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 9 18 5 5 5 18 18 18 5 5 9 9 4 4 23 23 18 18 9 9 10 10 3 3 3 8 8 8 10 10 10 3 3 8 8 9 9 3 3 7 7 24 24 7 7 13 13 7 7 12 12 8 8 15 15 8 8 14 14 10 10 27 27 10 10 28 28 1 1 11 11 11 11 29 29 12 12 30 30 13 13 31 31 14 14 33 33 15 15 34 34 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 5 5 9 9 9 9 9 9 18 18 18 18 23 23 18 18 23 23 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 22 22 22 22 23 23 7 25 26 7 25 26 6 32 6 32 6 36 4 32 5 36 11 24 11 24 4 25 26 4 25 26 4 25 26 12 13 12 13 12 13 14 15 14 15 14 15 16 27 16 27 17 28 17 28 1 19 1 19 20 29 20 29 21 30 21 30 21 31 21 31 22 33 22 33 22 34 22 34 2 17 2 17 2 16 2 16 20 35 20 35 19 35 19 35 174.8487 0.8136 -76.6486 45.5534 163.2424 96.0969 -141.701 -24.012 -0.9676 178.8503 -174.3791 5.4388 -0.4279 179.1202 0.6506 -179.1587 -0.1271 -179.6667 0.6533 152.0369 -151.6036 -0.22 88.5331 -32.542 -152.1831 155.4573 34.3823 -85.2588 -50.9051 -171.9801 68.3788 142.7978 -40.4517 75.3805 -107.869 -77.9998 98.7507 164.1029 -16.2317 94.8219 -85.5127 -56.7657 122.8998 176.7765 -3.9235 0.0179 179.3179 -176.7833 3.2101 -0.0174 179.976 -1.6067 179.2647 178.7184 -0.4102 -179.2913 1.0993 0.3834 -179.226 -0.1109 179.4851 -179.4113 0.1847 0.1101 179.7749 -179.8833 -0.2185 -178.9848 0.6848 0.1486 179.8182 -0.1011 179.895 179.4968 -0.507 -179.971 0.2114 0.424 -179.3936 179.9714 -0.2112 0.2994 -179.8832 0.1472 179.9724 -179.518 0.3072 -0.1704 -179.994 179.8334 0.0099 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00056 0.00159 0.00245 0.00387 0.00743 0.01469 0.01516 0.01711 0.01730 0.01755 0.01758 0.01969 0.02077 0.02212 0.02253 0.02288 0.02345 0.02514 0.02527 0.02673 0.02701 0.02800 0.02945 0.02984 0.03045 0.03346 0.03694 0.04069 0.04173 0.04856 0.05799 0.07238 0.08288 0.09270 0.10408 0.10528 0.10855 0.10874 0.11042 0.11606 0.11619 0.11759 0.11872 0.12203 0.12345 0.12417 0.12761 0.13499 0.15466 0.16770 0.17019 0.17762 0.18604 0.18842 0.19331 0.19370 0.19668 0.21057 0.21658 0.22406 0.22904 0.23398 0.24396 0.24894 0.25802 0.27134 0.28616 0.29597 0.30351 0.31161 0.32094 0.33504 0.33646 0.34371 0.34958 0.35414 0.35524 0.35695 0.35827 0.35925 0.36011 0.36108 0.36126 0.36436 0.36721 0.36987 0.37123 0.37524 0.41146 0.41164 0.41744 0.42773 0.43747 0.45994 0.46355 0.46828 0.46953 0.47127 0.50568 0.50911 0.51405 0.60074 Angle between quadratic step and forces= 80.33 degrees. 1 2 0.00122022 0.00000085 0.00000053 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 3.33874 2.56009 2.71336 2.70242 2.56627 2.74528 2.55553 2.50020 2.49392 2.57435 2.79569 2.88090 2.83003 2.82001 2.05728 2.05703 2.06425 2.63999 2.63779 2.64013 2.64107 2.63240 2.04968 2.63116 2.04671 2.62738 2.63073 2.04704 2.62063 2.04586 2.61981 2.04571 2.03938 2.63295 2.04554 2.63411 2.04756 2.04784 2.03946 2.11301 1.91093 2.25360 1.78791 1.79193 2.01607 2.02598 2.08129 2.09708 2.00675 2.04700 1.99760 2.14662 2.02288 2.00915 1.95613 1.89327 1.88054 1.92757 1.90516 1.89985 2.09799 2.09407 2.08974 2.11041 2.11172 2.06104 2.10312 2.09051 2.08949 2.10177 2.08181 2.09960 2.08303 2.07297 2.12709 2.10848 2.06191 2.11278 2.06550 2.12780 2.08986 2.06803 2.12580 2.08934 1.92629 2.14501 2.21188 2.07831 2.09115 2.11371 2.09484 2.09113 2.09722 2.07116 2.07382 2.13821 2.09659 2.08496 2.10163 2.00758 2.12323 2.15234 3.05169 0.01420 -1.33777 0.79506 2.84912 1.67721 -2.47315 -0.41909 -0.01689 3.12153 -3.04349 0.09492 -0.00747 3.12624 0.01135 -3.12691 -0.00222 -3.13578 0.01140 2.65354 -2.64598 -0.00384 1.54519 -0.56796 -2.65610 2.71324 0.60008 -1.48805 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AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3857,-2.3401,-1.0145;4.965,-2.5163,.2026;-.4411,.5396,1.7458;.9726,2.0553,-.7714;1.1427,3.0725,.1121;2.9131,2.935,-1.2943;.023,.1303,.4502;-1.1708,-.487,1.0685;-.1605,1.1524,-.6661;1.3237,-.6114,.4208;-2.5644,-.1675,.6411;1.5127,-1.6634,-.4788;2.3749,-.2091,1.2463;-3.2279,-.9628,-.2966;-3.2459,.9312,1.1719;2.742,-2.3138,-.5579;3.6093,-.8496,1.1787;2.046,1.9854,-1.591;-4.5313,-.6922,-.6977;-4.5511,1.2173,.7813;3.7665,-1.8887,.2745;-5.1939,.4051,-.1515;2.3152,3.569,-.2472;-1.031,-1.4854,1.4795;-1.0583,1.7439,-.496;-.2584,.6282,-1.6194;.693,-1.9839,-1.1128;2.2204,.6075,1.9408;-2.7277,1.5558,1.8894;2.9112,-3.1367,-1.2407;4.4407,-.5536,1.8057;2.1446,1.2405,-2.3656;-5.0125,-1.3289,-1.4289;-5.0649,2.0723,1.2044;-6.2098,.6219,-.4601;2.7489,4.4189,.2571; 0.3668021 0.1652319 0.1302899 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= 592 RedAO= T EigKep= 1.19D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.68D-07 NBFU= 590 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.42945057738 -1455.42945057763 -0.000000000247 -1455.42945058 2 1.450373393933e+03 -7.406231112352e+03 2.504450823941e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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= 36. Will process 37 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11114 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.97% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.29D-14 1.00D-09 XBig12= 2.86D+02 5.22D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.29D-14 1.00D-09 XBig12= 7.99D+01 1.16D+00. 108 vectors produced by pass 2 Test12= 4.29D-14 1.00D-09 XBig12= 7.18D-01 6.06D-02. 108 vectors produced by pass 3 Test12= 4.29D-14 1.00D-09 XBig12= 4.34D-03 6.19D-03. 108 vectors produced by pass 4 Test12= 4.29D-14 1.00D-09 XBig12= 1.36D-05 3.95D-04. 108 vectors produced by pass 5 Test12= 4.29D-14 1.00D-09 XBig12= 2.30D-08 9.70D-06. 52 vectors produced by pass 6 Test12= 4.29D-14 1.00D-09 XBig12= 2.73D-11 3.03D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.00D-09 XBig12= 3.56D-14 2.02D-08. 1 vectors produced by pass 8 Test12= 4.29D-14 1.00D-09 XBig12= 6.58D-17 1.11D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 704 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 284.346 -14.103 214.392 5.996 32.727 172.600 401.382 -23.712 341.832 13.671 82.336 307.218 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT112462.400S 2021-07-10T03:52:12.000 -101.57496 -24.69753 -19.16171 -14.41028 -14.34383 -14.31074 -10.27354 -10.26635 -10.26040 -10.25839 -10.24587 -10.24472 -10.22288 -10.21861 -10.20777 -10.20426 -10.20355 -10.20234 -10.20214 -10.20073 -10.19848 -10.19795 -10.19614 -9.48972 -7.25414 -7.24464 -7.24426 -1.23640 -1.10933 -1.08982 -0.91807 -0.91794 -0.88711 -0.86017 -0.85591 -0.79786 -0.79488 -0.77731 -0.76139 -0.75377 -0.69940 -0.66666 -0.64629 -0.63726 -0.63216 -0.62098 -0.61449 -0.59093 -0.56446 -0.55582 -0.54544 -0.53186 -0.51289 -0.51080 -0.50032 -0.48508 -0.47936 -0.47371 -0.46964 -0.46020 -0.45705 -0.45318 -0.44966 -0.44434 -0.43182 -0.42122 -0.41932 -0.41417 -0.39936 -0.38368 -0.38187 -0.37905 -0.36850 -0.35793 -0.34792 -0.33754 -0.33330 -0.31114 -0.29722 -0.28688 -0.28326 -0.28128 -0.27498 -0.27102 -0.26164 -0.04612 -0.04378 -0.03847 -0.03014 -0.01525 -0.01410 -0.00738 0.00772 0.01216 0.01551 0.01799 0.02291 0.02826 0.03074 0.03523 0.03664 0.03957 0.04230 0.04503 0.05063 0.05950 0.06173 0.06511 0.06849 0.07048 0.07682 0.07787 0.08023 0.08140 0.08615 0.09444 0.09545 0.09856 0.09933 0.10324 0.10906 0.11544 0.11672 0.12202 0.12376 0.12799 0.12846 0.13086 0.13440 0.13755 0.14247 0.14329 0.14727 0.15214 0.15359 0.15679 0.15931 0.16146 0.16364 0.16948 0.17185 0.17427 0.17490 0.17620 0.18161 0.18275 0.18743 0.19081 0.19361 0.19531 0.19990 0.20090 0.20422 0.20614 0.20711 0.21037 0.21326 0.21394 0.21788 0.22098 0.22308 0.22620 0.22960 0.23359 0.23511 0.23723 0.23739 0.24374 0.24472 0.24844 0.25054 0.25273 0.25622 0.26053 0.26427 0.26906 0.27070 0.27318 0.27468 0.27675 0.27970 0.28429 0.28652 0.29099 0.29397 0.30018 0.30388 0.30814 0.31053 0.31595 0.32121 0.32313 0.32778 0.32927 0.33223 0.33881 0.33979 0.34297 0.34843 0.35184 0.35895 0.36662 0.36855 0.37084 0.38054 0.38250 0.38594 0.39159 0.40243 0.40776 0.41196 0.41937 0.44208 0.44443 0.45105 0.45852 0.46329 0.46589 0.47731 0.48251 0.49006 0.49801 0.50106 0.51031 0.51983 0.52780 0.53743 0.54892 0.54998 0.55638 0.55906 0.56617 0.57009 0.57853 0.58445 0.58741 0.59029 0.59803 0.59987 0.60381 0.60955 0.62320 0.62581 0.62656 0.62872 0.63934 0.64850 0.65152 0.65469 0.66114 0.66330 0.66925 0.67331 0.68070 0.68284 0.68855 0.69732 0.70414 0.70535 0.71044 0.71222 0.71605 0.72155 0.72212 0.72938 0.72946 0.73786 0.74707 0.75448 0.76766 0.77033 0.77523 0.78094 0.79878 0.80058 0.80657 0.81119 0.81998 0.82430 0.83788 0.84236 0.84487 0.85242 0.85836 0.86640 0.87041 0.87751 0.88487 0.88848 0.89340 0.89900 0.90067 0.90823 0.91169 0.92026 0.93272 0.93758 0.94754 0.95432 0.95987 0.96760 0.97624 0.98104 0.98839 1.00217 1.00601 1.00902 1.01338 1.01828 1.02582 1.02980 1.04257 1.05318 1.05694 1.06476 1.06779 1.08646 1.09269 1.09694 1.10430 1.12344 1.13794 1.14482 1.16433 1.17021 1.19081 1.20633 1.21262 1.22109 1.23491 1.25255 1.26443 1.27465 1.29470 1.29985 1.31001 1.31212 1.33043 1.35275 1.35918 1.37568 1.37820 1.39601 1.41232 1.43921 1.44343 1.44835 1.45357 1.46575 1.47388 1.48487 1.49544 1.49912 1.51046 1.51690 1.52909 1.53081 1.54123 1.54920 1.55398 1.56530 1.57610 1.58136 1.59315 1.60198 1.61120 1.62289 1.63001 1.63751 1.64093 1.65783 1.65969 1.67541 1.67941 1.68797 1.70189 1.71210 1.71972 1.72706 1.73252 1.75277 1.75457 1.76467 1.77120 1.77789 1.78870 1.79559 1.80588 1.81366 1.81849 1.84875 1.85173 1.86192 1.86454 1.88017 1.88693 1.89376 1.89642 1.90806 1.91877 1.92481 1.93012 1.93677 1.94195 1.95610 1.96530 1.97695 1.97940 1.98446 1.99118 2.01520 2.01843 2.03567 2.04331 2.05327 2.06372 2.07554 2.09045 2.09571 2.09980 2.11924 2.13929 2.17857 2.18068 2.19860 2.22151 2.23644 2.27098 2.29960 2.30259 2.31039 2.31501 2.32727 2.32945 2.33662 2.34196 2.35363 2.37939 2.39512 2.40392 2.40933 2.42748 2.43038 2.43796 2.44805 2.47092 2.47825 2.51651 2.54350 2.55211 2.55723 2.59041 2.60552 2.60892 2.61597 2.62236 2.63558 2.63993 2.65618 2.67077 2.68142 2.68887 2.69738 2.70895 2.71523 2.71902 2.72950 2.73450 2.73882 2.75162 2.76808 2.76981 2.77710 2.78347 2.78943 2.80065 2.80450 2.81672 2.82845 2.82941 2.84120 2.84486 2.85313 2.86591 2.87465 2.88314 2.91298 2.91894 2.93438 2.93866 2.94497 2.96424 2.97321 2.98757 2.99718 3.02431 3.07093 3.08340 3.09263 3.11434 3.12185 3.14385 3.15642 3.15983 3.19255 3.20015 3.20896 3.23214 3.25715 3.29302 3.31967 3.36046 3.38395 3.40107 3.40772 3.49889 3.51702 3.52531 3.54409 3.55134 3.57095 3.60779 3.66793 3.67378 3.67515 3.68806 3.73845 3.77011 3.78264 3.82515 3.83074 3.84760 3.86045 3.89582 3.94876 3.96636 3.97772 3.97794 4.00279 4.01977 4.06417 4.11434 4.13687 4.14617 4.15104 4.18248 4.20317 4.29782 4.46770 4.60755 4.65124 4.81278 4.82256 4.83677 4.87401 5.09411 5.19452 5.43489 5.56636 5.63917 6.33508 6.43853 6.73360 9.82069 23.52480 23.60112 23.79907 23.86103 23.89056 23.90255 23.92505 23.94162 23.95433 23.96377 23.96729 24.04677 24.06342 24.07501 24.08930 24.16164 24.17651 25.92169 26.30031 26.75526 35.48236 35.54113 35.68179 49.96501 66.79555 215.82251 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.464872 -0.172818 0.029461 0.240639 -0.155757 -0.123082 0.803673 -1.160482 -0.915698 0.737565 0.715668 -0.361594 -0.615411 -0.221179 -0.003462 0.025868 0.163723 -0.121658 -0.489913 -0.211783 -0.441014 -0.138897 -0.045989 0.198611 0.193637 0.177998 0.146861 0.152368 0.153143 0.139261 0.140268 0.137494 0.148399 0.136629 0.137164 0.135438 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 Cl F O N N N C C C C C C C C C C C C C C C C C 0.464872 -0.172818 0.029461 0.240639 -0.155757 -0.123082 0.803673 -0.961871 -0.544064 0.737565 0.715668 -0.214734 -0.463043 -0.221179 0.149681 0.165129 0.303991 0.015835 -0.341514 -0.075155 -0.441014 -0.001734 0.089449 0.00000 -1.76861732e+00 -4.91347358e-01 -3.69059658e-01 2.84345754e+02 -1.41025457e+01 2.14392026e+02 5.99635450e+00 3.27269770e+01 1.72600104e+02 -2.8616 -2.5508 -0.0013 -0.0011 0.0010 1.2451 15.5824 21.1433 28.4068 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5815 21.1405 28.4047 40.1864 47.6544 48.8877 75.6753 98.2364 145.7315 159.8992 186.2885 199.8068 244.9766 267.5251 308.8447 340.6708 370.2983 401.0271 419.5561 422.9847 429.5875 458.9424 466.1525 501.5076 512.2291 567.8816 590.1472 631.6828 646.0720 651.9198 677.8457 693.7270 706.6690 740.3157 743.1420 767.0470 780.3010 827.2010 832.3824 839.1165 851.1074 859.5864 864.2288 889.4000 901.0522 956.4078 970.5510 971.7808 974.1827 982.2592 985.9082 1005.5782 1019.7615 1032.5336 1041.9250 1050.6540 1070.2028 1121.9051 1135.7561 1150.7016 1162.2917 1179.7521 1189.9816 1193.8039 1224.9462 1229.9505 1241.0905 1281.6026 1299.8733 1306.5233 1310.9632 1320.9659 1327.5231 1329.8682 1348.9605 1381.6426 1385.9181 1435.5559 1447.8918 1464.9855 1469.6731 1472.3317 1506.7638 1538.7208 1542.0212 1607.8574 1631.9660 1635.1473 1647.4414 3069.8482 3106.4997 3138.1949 3170.0405 3172.5804 3185.6138 3189.7678 3196.2133 3200.6038 3202.0479 3204.7998 3244.6240 3248.6176 6.1667 5.1113 6.1456 7.1209 7.1627 6.7071 6.1319 6.8035 4.8753 6.9897 7.2688 6.9107 6.3728 6.9984 7.4273 5.8010 3.4587 4.4498 5.6773 3.1562 4.5771 4.6544 5.0417 4.4928 3.5483 3.3203 4.3197 5.9748 6.9467 4.6334 3.9160 3.9824 6.2328 4.9776 4.0013 1.2871 3.9955 5.4636 1.2607 3.2642 1.4501 1.8769 4.0711 1.4504 1.3947 1.9402 2.7986 1.5372 2.7203 2.1082 2.1340 1.3204 4.0937 2.6963 2.8560 5.1241 2.2929 1.3019 1.6298 1.7038 1.9433 1.2472 1.6887 1.1263 2.4190 1.7532 3.3715 2.5395 2.4274 3.0418 1.9946 1.3130 3.1792 7.3987 2.2726 1.8012 2.1729 3.1073 3.5553 1.8372 1.9188 1.7418 2.6468 3.9104 2.7961 5.6986 7.2834 6.2239 5.8495 1.0632 1.0875 1.1020 1.0897 1.0867 1.0906 1.0891 1.0939 1.0941 1.0966 1.0955 1.0956 1.1012 0.0009 0.0013 0.0029 0.0068 0.0096 0.0094 0.0207 0.0387 0.0610 0.1053 0.1486 0.1626 0.2253 0.2951 0.4174 0.3967 0.2794 0.4216 0.5888 0.3327 0.4977 0.5776 0.6455 0.6658 0.5485 0.6309 0.8864 1.4047 1.7084 1.1602 1.0601 1.1292 1.8339 1.6073 1.3020 0.4462 1.4333 2.2027 0.5147 1.3542 0.6189 0.8171 1.7915 0.6760 0.6672 1.0456 1.5532 0.8553 1.5210 1.1984 1.2221 0.7867 2.5082 1.6937 1.8268 3.3326 1.5472 0.9655 1.2387 1.3292 1.5468 1.0228 1.4089 0.9457 2.1386 1.5626 3.0597 2.4575 2.4165 3.0592 2.0197 1.3499 3.3010 7.7094 2.4365 2.0259 2.4590 3.7729 4.3914 2.3231 2.4419 2.2246 3.5405 5.4549 3.9173 8.6799 11.4290 9.8045 9.3538 5.9032 6.1832 6.3943 6.4518 6.4445 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/gas/CONF13/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction epoxiconazole_RS CONF13 gas Redundant internal coordinates found in file. 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1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1996.0179622032 36 36 36 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 -0.0405183025 0.000000 7.452899 0.000000 4.437685 6.398899 0.000000 5.536880 6.147118 3.260794 0.000000 6.558556 6.771400 3.404861 1.358013 0.000000 7.482173 6.013940 5.121669 2.193810 2.265215 0.000000 3.748382 5.611490 1.435847 2.469709 3.166057 4.388833 0.000000 3.041151 6.520376 1.430058 3.800382 4.351638 5.828490 1.479415 0.000000 4.155728 6.362733 2.504271 1.452737 2.447598 3.608307 1.524507 2.591673 0.000000 4.336815 4.115241 2.488991 2.942132 3.701224 4.247963 1.497587 2.580172 2.548538 0.000000 2.737338 7.899412 2.495698 4.409802 4.951710 6.585906 2.611494 1.492284 3.037939 3.919522 0.000000 3.992835 3.620794 3.690481 3.769053 4.786869 4.875574 2.509903 3.313480 3.280707 1.397022 4.484940 0.000000 5.684709 3.622246 2.956393 3.341451 3.684216 4.077970 2.506077 3.561018 3.455310 1.395857 4.976419 2.415447 0.000000 1.766785 8.353760 3.767507 5.194055 5.962532 7.341641 3.510095 2.514201 3.744159 4.621086 1.397095 4.795517 5.859986 0.000000 4.027572 8.957833 2.889506 4.778658 4.996742 6.930375 3.442083 2.515565 3.598071 4.881039 1.397593 5.665754 5.735770 2.396631 0.000000 5.148103 2.358197 4.856055 4.718596 5.658462 5.302961 3.792467 4.614341 4.522222 2.422299 5.848257 1.393008 2.796341 6.126401 7.026862 0.000000 6.555323 2.359677 4.319493 4.381069 4.754424 4.574245 3.788491 4.795128 4.650032 2.419786 6.234524 2.793809 1.392351 6.995449 7.082748 2.431389 0.000000 6.219553 5.657091 4.405793 1.352329 2.213217 1.319724 3.420553 4.851160 2.533462 3.363455 5.556356 3.851611 3.602020 6.179088 6.062088 4.476017 4.260579 0.000000 2.723845 9.711708 4.921097 6.151990 6.857281 8.302501 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6.454964 4.032067 4.367617 1.079192 7.147341 7.398378 4.403724 7.710621 3.152613 5.683265 3.742682 2.589633 3.751405 4.353359 6.476417 4.583990 5.088286 0.000000 2.845022 10.179507 5.870907 6.907018 7.722265 9.000819 5.569296 4.658819 5.502756 6.639534 3.409860 6.602494 7.936293 2.145059 3.872124 7.865188 9.020280 7.799604 1.082452 3.403085 8.960256 2.161327 8.892779 4.933160 5.093897 5.144697 5.751716 8.210914 4.955106 8.129532 10.021312 7.661806 0.000000 5.618723 11.075049 4.901148 6.352626 6.381829 8.404551 5.497898 4.661808 5.328943 6.973521 3.403854 7.749392 7.781847 3.852148 2.147528 9.126380 9.153163 7.641147 3.397768 1.083523 9.723572 2.152839 7.668980 5.385631 4.364830 5.758596 7.414543 7.467453 2.489632 9.835172 9.879934 8.087878 4.301761 0.000000 4.868712 11.625989 6.176586 7.330665 7.771214 9.448485 6.318105 5.381264 6.075974 7.684427 3.889059 8.053579 8.792030 3.380837 3.397629 9.421409 10.063130 8.443738 2.144937 2.155637 10.313578 1.083671 9.022541 5.918037 5.272340 6.063244 7.407128 8.765401 4.303148 9.895966 10.952114 8.591251 2.485549 2.486933 0.000000 8.582863 7.280890 5.238510 3.130459 2.100908 2.153095 5.085222 6.331708 4.470728 5.230936 7.029458 6.250139 4.747351 8.061670 6.995548 6.781878 5.417340 3.135550 8.946266 7.988425 6.389257 8.908738 1.079238 7.116345 4.713593 5.189873 6.862874 4.200157 6.391767 7.704395 5.476029 4.164919 9.804049 8.213348 9.756500 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3857,-2.3401,-1.0145;4.965,-2.5163,.2026;-.4411,.5396,1.7458;.9726,2.0553,-.7714;1.1427,3.0725,.1121;2.9131,2.935,-1.2943;.023,.1303,.4502;-1.1708,-.487,1.0685;-.1605,1.1524,-.6661;1.3237,-.6114,.4208;-2.5644,-.1675,.6411;1.5127,-1.6634,-.4788;2.3749,-.2091,1.2463;-3.2279,-.9628,-.2966;-3.2459,.9312,1.1719;2.742,-2.3138,-.5579;3.6093,-.8496,1.1787;2.046,1.9854,-1.591;-4.5313,-.6922,-.6977;-4.5511,1.2173,.7813;3.7665,-1.8887,.2745;-5.1939,.4051,-.1515;2.3152,3.569,-.2472;-1.031,-1.4854,1.4795;-1.0583,1.7439,-.496;-.2584,.6282,-1.6194;.693,-1.9839,-1.1128;2.2204,.6075,1.9408;-2.7277,1.5558,1.8894;2.9112,-3.1367,-1.2407;4.4407,-.5536,1.8057;2.1446,1.2405,-2.3656;-5.0125,-1.3289,-1.4289;-5.0649,2.0723,1.2044;-6.2098,.6219,-.4601;2.7489,4.4189,.2571; 0.3668021 0.1652319 0.1302899 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= 592 RedAO= T EigKep= 1.19D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.68D-07 NBFU= 590 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.42945057764 -1455.42945058 1 1.450373393758e+03 -7.406231110079e+03 2.504450821843e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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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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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.464872 -0.172818 0.029461 0.240639 -0.155757 -0.123082 0.803673 -1.160482 -0.915698 0.737565 0.715668 -0.361594 -0.615411 -0.221179 -0.003462 0.025868 0.163723 -0.121658 -0.489913 -0.211783 -0.441014 -0.138897 -0.045988 0.198611 0.193637 0.177998 0.146861 0.152368 0.153143 0.139261 0.140268 0.137494 0.148399 0.136629 0.137164 0.135438 -0.00000 -4.4954 -1.2489 -0.9381 4.7590 -139.2518 -147.5577 -138.7641 -5.2385 6.3710 5.8491 2.6061 -5.6998 3.0937 -5.2385 6.3710 5.8491 -143.8826 -24.0851 -7.4491 -15.2397 25.9238 21.5511 13.1381 -16.2202 10.2035 18.3830 -6966.0575 -2828.2547 -879.5559 -69.5160 242.8188 -42.3247 110.5389 28.2058 27.6172 -1766.5914 -1313.9846 -638.7098 151.6022 33.9463 -53.8106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-10T00:00:00.000 0 Wavefunction epoxiconazole_RS CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4294506 RMSD=6.157e-09 Dipole=-1.3342922,0.5923889,1.1723369 Quadrupole=4.3905495,-6.0084927,1.6179432,0.3743765,-2.3253981,-5.9557799 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.1016001593 1.0320713653 3.1415975301 0 5.475922521 -0.806111337 0.1578108587 0 -0.3729332031 1.3929348266 -1.2209557142 0 -0.3435154301 -1.8537476144 -1.5225628842 0 -0.543512544 -1.5969576382 -2.8409935161 0 0.7929046927 -3.4066524114 -2.5760506656 0 -0.0002266611 0.3012410591 -0.3659991617 0 -0.6106846628 1.5322469285 0.1823023271 0 -0.8510558322 -0.9567730211 -0.4987050705 0 1.4693617009 0.0574490353 -0.2122413105 0 -2.0319430761 1.6039220118 0.6315236647 0 1.9904373383 -0.3411568466 1.0211536566 0 2.3133918046 0.1623678241 -1.3190488066 0 -2.3715476217 1.4094557293 1.9726900332 0 -3.0605428913 1.8741876482 -0.2752313499 0 3.3457056898 -0.6342296594 1.1546700877 0 3.6701640493 -0.1272576672 -1.2010372844 0 0.4659054855 -2.9289580103 -1.3900698311 0 -3.6872314183 1.486637088 2.4155045812 0 -4.3835009101 1.954652217 0.1505678702 0 4.1569428288 -0.5220930698 0.0355305712 0 -4.6963210125 1.7627538273 1.4953011885 0 0.1527417152 -2.5571953943 -3.4271922515 0 0.0690677845 2.2152135753 0.6889462613 0 -1.8785086152 -0.6964352256 -0.7466268627 0 -0.8430248595 -1.4967769328 0.4508057358 0 1.3373579136 -0.4122199818 1.8842254647 0 1.9015480833 0.4716641021 -2.2718138623 0 -2.7995868169 2.0124599949 -1.3174429212 0 3.7752154006 -0.9371707469 2.1011486132 0 4.3440411032 -0.0567883276 -2.0453250579 0 0.7809321508 -3.3109181069 -0.4311536376 0 -3.9130635792 1.3272399674 3.4620674914 0 -5.1680874171 2.1667421197 -0.5659963871 0 -5.7240060864 1.8238753853 1.8336350121 0 0.1942217939 -2.6516185736 -4.5014913926 Gaussian 16 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1016,1.0321,3.1416;5.4759,-.8061,.1578;-.3729,1.3929,-1.221;-.3435,-1.8537,-1.5226;-.5435,-1.597,-2.841;.7929,-3.4067,-2.5761;-.0002,.3012,-.366;-.6107,1.5322,.1823;-.8511,-.9568,-.4987;1.4694,.0574,-.2122;-2.0319,1.6039,.6315;1.9904,-.3412,1.0212;2.3134,.1624,-1.319;-2.3715,1.4095,1.9727;-3.0605,1.8742,-.2752;3.3457,-.6342,1.1547;3.6702,-.1273,-1.201;.4659,-2.929,-1.3901;-3.6872,1.4866,2.4155;-4.3835,1.9547,.1506;4.1569,-.5221,.0355;-4.6963,1.7628,1.4953;.1527,-2.5572,-3.4272;.0691,2.2152,.6889;-1.8785,-.6964,-.7466;-.843,-1.4968,.4508;1.3374,-.4122,1.8842;1.9015,.4717,-2.2718;-2.7996,2.0125,-1.3174;3.7752,-.9372,2.1011;4.344,-.0568,-2.0453;.7809,-3.3109,-.4312;-3.9131,1.3272,3.4621;-5.1681,2.1667,-.566;-5.724,1.8239,1.8336;.1942,-2.6516,-4.5015; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/gas/CONF13/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 epoxiconazole_RS CONF13 gas 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 615 A 592 A 592 949 615 85 85 1996.0179622032 36 36 36 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 -0.0405183025 0.000000 7.452899 0.000000 4.437685 6.398899 0.000000 5.536880 6.147118 3.260794 0.000000 6.558556 6.771400 3.404861 1.358013 0.000000 7.482173 6.013940 5.121669 2.193810 2.265215 0.000000 3.748382 5.611490 1.435847 2.469709 3.166057 4.388833 0.000000 3.041151 6.520376 1.430058 3.800382 4.351638 5.828490 1.479415 0.000000 4.155728 6.362733 2.504271 1.452737 2.447598 3.608307 1.524507 2.591673 0.000000 4.336815 4.115241 2.488991 2.942132 3.701224 4.247963 1.497587 2.580172 2.548538 0.000000 2.737338 7.899412 2.495698 4.409802 4.951710 6.585906 2.611494 1.492284 3.037939 3.919522 0.000000 3.992835 3.620794 3.690481 3.769053 4.786869 4.875574 2.509903 3.313480 3.280707 1.397022 4.484940 0.000000 5.684709 3.622246 2.956393 3.341451 3.684216 4.077970 2.506077 3.561018 3.455310 1.395857 4.976419 2.415447 0.000000 1.766785 8.353760 3.767507 5.194055 5.962532 7.341641 3.510095 2.514201 3.744159 4.621086 1.397095 4.795517 5.859986 0.000000 4.027572 8.957833 2.889506 4.778658 4.996742 6.930375 3.442083 2.515565 3.598071 4.881039 1.397593 5.665754 5.735770 2.396631 0.000000 5.148103 2.358197 4.856055 4.718596 5.658462 5.302961 3.792467 4.614341 4.522222 2.422299 5.848257 1.393008 2.796341 6.126401 7.026862 0.000000 6.555323 2.359677 4.319493 4.381069 4.754424 4.574245 3.788491 4.795128 4.650032 2.419786 6.234524 2.793809 1.392351 6.995449 7.082748 2.431389 0.000000 6.219553 5.657091 4.405793 1.352329 2.213217 1.319724 3.420553 4.851160 2.533462 3.363455 5.556356 3.851611 3.602020 6.179088 6.062088 4.476017 4.260579 0.000000 2.723845 9.711708 4.921097 6.151990 6.857281 8.302501 4.768221 3.801896 4.744129 5.961382 2.436457 6.125436 7.190831 1.390347 2.789802 7.453186 8.355555 7.157403 0.000000 4.535227 10.238657 4.275659 5.798686 6.025685 7.935566 4.713142 3.796522 4.623432 6.163360 2.425728 6.830501 7.086637 2.768632 1.392120 8.212866 8.427497 7.052656 2.415319 0.000000 6.302012 1.354742 5.076009 4.945208 5.614624 5.143714 4.256896 5.193470 5.055136 2.760499 6.570956 2.387035 2.387897 7.078464 7.611231 1.386778 1.386344 4.631316 8.439807 8.893069 0.000000 4.020722 10.576506 5.119228 6.413541 6.880184 8.569146 5.258684 4.297618 5.114484 6.621134 2.805396 7.025951 7.721261 2.399436 2.413084 8.398557 8.991132 7.548914 1.393297 1.393911 9.259143 0.000000 7.589810 6.652428 4.554925 2.090149 1.323048 1.362288 4.191057 5.507705 3.484967 4.348076 6.209744 5.298654 4.063090 7.159964 6.316424 5.906461 4.820023 2.094313 8.076824 7.330391 5.671483 8.149007 0.000000 2.964083 6.216477 2.125849 4.649456 5.231480 6.541370 2.186550 1.088667 3.509792 2.725603 2.188886 3.215129 3.644614 2.872951 3.292476 4.367217 4.693304 5.562579 4.197810 4.492562 4.962915 4.854262 6.302816 0.000000 4.325461 7.410647 2.618628 2.073078 2.641879 4.222383 2.160597 2.727143 1.088531 3.473060 2.685979 4.268491 4.317087 3.474557 2.868366 5.559785 5.596268 3.300675 4.246923 3.756090 6.088418 4.360495 3.843675 3.785713 0.000000 3.701661 6.363329 3.371381 2.066669 3.306915 3.935194 2.147172 3.049764 1.092355 2.863980 3.325736 3.112758 3.980969 3.619213 4.099746 4.334152 4.997304 2.674559 4.566214 4.953532 5.110982 5.153970 4.141848 3.829817 1.773871 0.000000 3.100884 4.501486 3.978169 4.063194 5.221970 5.399733 2.713240 3.236103 3.280861 2.152484 4.121441 1.084645 3.397611 4.133075 5.406704 2.148255 3.878406 4.220712 5.397630 6.429298 3.373397 6.425500 5.849393 3.152881 4.164608 2.825779 0.000000 6.215946 4.506877 2.669515 3.318016 3.252919 4.045119 2.697762 3.668629 3.572279 2.144807 5.018339 3.392965 1.083070 6.095458 5.529535 3.879354 2.152504 3.795099 7.364481 6.897030 3.376122 7.706487 3.683370 3.894104 4.240222 4.338214 4.286283 0.000000 4.871074 8.865933 2.506346 4.584967 4.520948 6.622452 3.416128 2.696504 3.644647 4.823636 2.134163 5.826910 5.437407 3.372211 1.083246 7.133087 6.815396 5.923371 3.872893 2.160366 7.526473 3.401688 5.835155 3.506549 2.917590 4.389713 5.765767 5.038407 0.000000 5.361322 2.585758 5.802836 5.561955 6.596325 6.071961 4.677012 5.386661 5.306789 3.414382 6.506922 2.169575 3.878616 6.580718 7.763924 1.082623 3.401680 5.206472 7.852501 8.873109 2.141211 8.911990 6.805097 5.066298 6.335012 4.936085 2.503154 4.961678 7.975908 0.000000 7.598999 2.587750 5.003112 5.047329 5.185884 4.910583 4.671293 5.660094 5.494637 3.411309 7.111726 3.876030 2.167728 7.962000 7.854283 3.401482 1.082542 4.870180 9.315713 9.221596 2.140438 9.878002 5.072335 5.560003 6.388731 5.933792 4.960629 2.509249 7.472819 4.276901 0.000000 5.930433 5.353865 4.907283 2.139837 3.240238 2.147066 3.696234 5.076335 2.865301 3.444961 5.761701 3.520168 3.898783 6.164294 6.454964 4.032067 4.367617 1.079192 7.147341 7.398378 4.403724 7.710621 3.152613 5.683265 3.742682 2.589633 3.751405 4.353359 6.476417 4.583990 5.088286 0.000000 2.845022 10.179507 5.870907 6.907018 7.722265 9.000819 5.569296 4.658819 5.502756 6.639534 3.409860 6.602494 7.936293 2.145059 3.872124 7.865188 9.020280 7.799604 1.082452 3.403085 8.960256 2.161327 8.892779 4.933160 5.093897 5.144697 5.751716 8.210914 4.955106 8.129532 10.021312 7.661806 0.000000 5.618723 11.075049 4.901148 6.352626 6.381829 8.404551 5.497898 4.661808 5.328943 6.973521 3.403854 7.749392 7.781847 3.852148 2.147528 9.126380 9.153163 7.641147 3.397768 1.083523 9.723572 2.152839 7.668980 5.385631 4.364830 5.758596 7.414543 7.467453 2.489632 9.835172 9.879934 8.087878 4.301761 0.000000 4.868712 11.625989 6.176586 7.330665 7.771214 9.448485 6.318105 5.381264 6.075974 7.684427 3.889059 8.053579 8.792030 3.380837 3.397629 9.421409 10.063130 8.443738 2.144937 2.155637 10.313578 1.083671 9.022541 5.918037 5.272340 6.063244 7.407128 8.765401 4.303148 9.895966 10.952114 8.591251 2.485549 2.486933 0.000000 8.582863 7.280890 5.238510 3.130459 2.100908 2.153095 5.085222 6.331708 4.470728 5.230936 7.029458 6.250139 4.747351 8.061670 6.995548 6.781878 5.417340 3.135550 8.946266 7.988425 6.389257 8.908738 1.079238 7.116345 4.713593 5.189873 6.862874 4.200157 6.391767 7.704395 5.476029 4.164919 9.804049 8.213348 9.756500 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3857,-2.3401,-1.0145;4.965,-2.5163,.2026;-.4411,.5396,1.7458;.9726,2.0553,-.7714;1.1427,3.0725,.1121;2.9131,2.935,-1.2943;.023,.1303,.4502;-1.1708,-.487,1.0685;-.1605,1.1524,-.6661;1.3237,-.6114,.4208;-2.5644,-.1675,.6411;1.5127,-1.6634,-.4788;2.3749,-.2091,1.2463;-3.2279,-.9628,-.2966;-3.2459,.9312,1.1719;2.742,-2.3138,-.5579;3.6093,-.8496,1.1787;2.046,1.9854,-1.591;-4.5313,-.6922,-.6977;-4.5511,1.2173,.7813;3.7665,-1.8887,.2745;-5.1939,.4051,-.1515;2.3152,3.569,-.2472;-1.031,-1.4854,1.4795;-1.0583,1.7439,-.496;-.2584,.6282,-1.6194;.693,-1.9839,-1.1128;2.2204,.6075,1.9408;-2.7277,1.5558,1.8894;2.9112,-3.1367,-1.2407;4.4407,-.5536,1.8057;2.1446,1.2405,-2.3656;-5.0125,-1.3289,-1.4289;-5.0649,2.0723,1.2044;-6.2098,.6219,-.4601;2.7489,4.4189,.2571; 0.3668021 0.1652319 0.1302899 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= 592 RedAO= T EigKep= 1.19D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 8.68D-07 NBFU= 590 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= 608 608 608 608 608 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.42945057764 -1455.42945058 1 1.450373393758e+03 -7.406231110079e+03 2.504450821843e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605255921 LenY= 6604877081 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 5.0933 243.43 0.0023 0.000 81 86 -0.20146 81 87 0.23026 83 86 0.25666 84 86 0.31864 84 87 0.26397 85 86 0.10275 85 87 0.36075 -1455.24227597 2 Singlet-A 5.1969 238.58 0.0087 0.000 82 86 0.10229 82 89 -0.33015 84 88 -0.11226 85 86 -0.23181 85 88 0.52586 3 Singlet-A 5.3665 231.03 0.0773 0.000 85 86 0.64419 85 87 -0.12031 85 88 0.20407 4 Singlet-A 5.5428 223.69 0.0049 0.000 81 87 -0.13799 84 86 -0.15858 84 87 -0.29926 85 87 0.56991 85 88 0.13271 5 Singlet-A 5.6391 219.87 0.0233 0.000 83 86 -0.40764 83 87 -0.15238 83 88 0.10356 84 86 0.45632 84 87 -0.16802 84 88 -0.15050 85 89 -0.12759 6 Singlet-A 5.7283 216.44 0.0126 0.000 81 86 0.11839 81 87 0.12538 83 88 -0.37769 84 86 0.17428 84 87 -0.27171 84 88 0.44009 85 88 0.11036 7 Singlet-A 5.7643 215.09 0.0067 0.000 79 86 -0.10771 81 86 0.31672 82 88 -0.10980 83 86 0.41113 84 87 -0.17230 84 88 -0.23513 85 88 -0.11731 85 89 -0.27713 8 Singlet-A 5.8038 213.63 0.0495 0.000 81 86 -0.12114 81 88 -0.10485 82 86 0.17779 82 88 -0.16059 83 86 -0.10976 83 87 0.41124 83 88 -0.11848 84 89 -0.13924 85 89 -0.40155 9 Singlet-A 5.8175 213.12 0.0080 0.000 81 87 0.14022 82 88 0.12593 83 87 0.37052 83 88 -0.20442 84 86 0.11603 84 88 -0.33265 85 89 0.33056 10 Singlet-A 5.8515 211.89 0.0085 0.000 81 87 0.17484 81 88 0.17233 82 86 -0.11563 83 87 0.28537 83 88 0.48393 84 87 -0.21580 84 88 0.17002 PT57982.100S 2021-07-10T04:54:28.000 -101.57496 -24.69753 -19.16171 -14.41028 -14.34383 -14.31074 -10.27354 -10.26635 -10.26040 -10.25839 -10.24587 -10.24472 -10.22288 -10.21861 -10.20777 -10.20426 -10.20355 -10.20234 -10.20214 -10.20073 -10.19848 -10.19795 -10.19614 -9.48972 -7.25414 -7.24464 -7.24426 -1.23640 -1.10933 -1.08982 -0.91807 -0.91794 -0.88711 -0.86017 -0.85591 -0.79786 -0.79488 -0.77731 -0.76139 -0.75377 -0.69940 -0.66666 -0.64629 -0.63726 -0.63216 -0.62098 -0.61449 -0.59093 -0.56446 -0.55582 -0.54544 -0.53186 -0.51289 -0.51080 -0.50032 -0.48508 -0.47936 -0.47371 -0.46964 -0.46020 -0.45705 -0.45318 -0.44966 -0.44434 -0.43182 -0.42122 -0.41932 -0.41417 -0.39936 -0.38368 -0.38187 -0.37905 -0.36850 -0.35793 -0.34792 -0.33754 -0.33330 -0.31114 -0.29722 -0.28688 -0.28326 -0.28128 -0.27498 -0.27102 -0.26164 -0.04612 -0.04378 -0.03847 -0.03014 -0.01525 -0.01410 -0.00738 0.00772 0.01216 0.01551 0.01799 0.02291 0.02826 0.03074 0.03523 0.03664 0.03957 0.04230 0.04503 0.05063 0.05950 0.06173 0.06511 0.06849 0.07048 0.07682 0.07787 0.08023 0.08140 0.08615 0.09444 0.09545 0.09856 0.09933 0.10324 0.10906 0.11544 0.11672 0.12202 0.12376 0.12799 0.12846 0.13086 0.13440 0.13755 0.14247 0.14329 0.14727 0.15214 0.15359 0.15679 0.15931 0.16146 0.16364 0.16948 0.17185 0.17427 0.17490 0.17620 0.18161 0.18275 0.18743 0.19081 0.19361 0.19531 0.19990 0.20090 0.20422 0.20614 0.20711 0.21037 0.21326 0.21394 0.21788 0.22098 0.22308 0.22620 0.22960 0.23359 0.23511 0.23723 0.23739 0.24374 0.24472 0.24844 0.25054 0.25273 0.25622 0.26053 0.26427 0.26906 0.27070 0.27318 0.27468 0.27675 0.27970 0.28429 0.28652 0.29099 0.29397 0.30018 0.30388 0.30814 0.31053 0.31595 0.32121 0.32313 0.32778 0.32927 0.33223 0.33881 0.33979 0.34297 0.34843 0.35184 0.35895 0.36662 0.36855 0.37084 0.38054 0.38250 0.38594 0.39159 0.40243 0.40776 0.41196 0.41937 0.44208 0.44443 0.45105 0.45852 0.46329 0.46589 0.47731 0.48251 0.49006 0.49801 0.50106 0.51031 0.51983 0.52780 0.53743 0.54892 0.54998 0.55638 0.55906 0.56617 0.57009 0.57853 0.58445 0.58741 0.59029 0.59803 0.59987 0.60381 0.60955 0.62320 0.62581 0.62656 0.62872 0.63934 0.64850 0.65152 0.65469 0.66114 0.66330 0.66925 0.67331 0.68070 0.68284 0.68855 0.69732 0.70414 0.70535 0.71044 0.71222 0.71605 0.72155 0.72212 0.72938 0.72946 0.73786 0.74707 0.75448 0.76766 0.77033 0.77523 0.78094 0.79878 0.80058 0.80657 0.81119 0.81998 0.82430 0.83788 0.84236 0.84487 0.85242 0.85836 0.86640 0.87041 0.87751 0.88487 0.88848 0.89340 0.89900 0.90067 0.90823 0.91169 0.92026 0.93272 0.93758 0.94754 0.95432 0.95987 0.96760 0.97624 0.98104 0.98839 1.00217 1.00601 1.00902 1.01338 1.01828 1.02582 1.02980 1.04257 1.05318 1.05694 1.06476 1.06779 1.08646 1.09269 1.09694 1.10430 1.12344 1.13794 1.14482 1.16433 1.17021 1.19081 1.20633 1.21262 1.22109 1.23491 1.25255 1.26443 1.27465 1.29470 1.29985 1.31001 1.31212 1.33043 1.35275 1.35918 1.37568 1.37820 1.39601 1.41232 1.43921 1.44343 1.44835 1.45357 1.46575 1.47388 1.48487 1.49544 1.49912 1.51046 1.51690 1.52909 1.53081 1.54123 1.54920 1.55398 1.56530 1.57610 1.58136 1.59315 1.60198 1.61120 1.62289 1.63001 1.63751 1.64093 1.65783 1.65969 1.67541 1.67941 1.68797 1.70189 1.71210 1.71972 1.72706 1.73252 1.75277 1.75457 1.76467 1.77120 1.77789 1.78870 1.79559 1.80588 1.81366 1.81849 1.84875 1.85173 1.86192 1.86454 1.88017 1.88693 1.89376 1.89642 1.90806 1.91877 1.92481 1.93012 1.93677 1.94195 1.95610 1.96530 1.97695 1.97940 1.98446 1.99118 2.01520 2.01843 2.03567 2.04331 2.05327 2.06372 2.07554 2.09045 2.09571 2.09980 2.11924 2.13929 2.17857 2.18068 2.19860 2.22151 2.23644 2.27098 2.29960 2.30259 2.31039 2.31501 2.32727 2.32945 2.33662 2.34196 2.35363 2.37939 2.39512 2.40392 2.40933 2.42748 2.43038 2.43796 2.44805 2.47092 2.47825 2.51651 2.54350 2.55211 2.55723 2.59041 2.60552 2.60892 2.61597 2.62236 2.63558 2.63993 2.65618 2.67077 2.68142 2.68887 2.69738 2.70895 2.71523 2.71902 2.72950 2.73450 2.73882 2.75162 2.76808 2.76981 2.77710 2.78347 2.78943 2.80065 2.80450 2.81672 2.82845 2.82941 2.84120 2.84486 2.85313 2.86591 2.87465 2.88314 2.91298 2.91894 2.93438 2.93866 2.94497 2.96424 2.97321 2.98757 2.99718 3.02431 3.07093 3.08340 3.09263 3.11434 3.12185 3.14385 3.15642 3.15983 3.19255 3.20015 3.20896 3.23214 3.25715 3.29302 3.31967 3.36046 3.38395 3.40107 3.40772 3.49889 3.51702 3.52531 3.54409 3.55134 3.57095 3.60779 3.66793 3.67378 3.67515 3.68806 3.73845 3.77011 3.78264 3.82515 3.83074 3.84760 3.86045 3.89582 3.94876 3.96636 3.97772 3.97794 4.00279 4.01977 4.06417 4.11434 4.13687 4.14617 4.15104 4.18248 4.20317 4.29782 4.46770 4.60755 4.65124 4.81278 4.82256 4.83677 4.87401 5.09411 5.19452 5.43489 5.56636 5.63917 6.33508 6.43853 6.73360 9.82069 23.52480 23.60112 23.79907 23.86103 23.89056 23.90255 23.92505 23.94162 23.95433 23.96377 23.96729 24.04677 24.06342 24.07501 24.08930 24.16164 24.17651 25.92169 26.30031 26.75526 35.48236 35.54113 35.68179 49.96501 66.79555 215.82251 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H 0.464872 -0.172818 0.029461 0.240639 -0.155757 -0.123082 0.803673 -1.160482 -0.915698 0.737565 0.715668 -0.361594 -0.615411 -0.221179 -0.003462 0.025868 0.163723 -0.121658 -0.489913 -0.211783 -0.441014 -0.138897 -0.045988 0.198611 0.193637 0.177998 0.146861 0.152368 0.153143 0.139261 0.140268 0.137494 0.148399 0.136629 0.137164 0.135438 -0.00000 -4.4954 -1.2489 -0.9381 4.7590 -139.2518 -147.5577 -138.7641 -5.2385 6.3710 5.8491 2.6061 -5.6998 3.0937 -5.2385 6.3710 5.8491 -143.8826 -24.0851 -7.4491 -15.2397 25.9238 21.5511 13.1381 -16.2202 10.2035 18.3830 -6966.0575 -2828.2547 -879.5559 -69.5160 242.8188 -42.3247 110.5389 28.2058 27.6172 -1766.5914 -1313.9846 -638.7098 151.6022 33.9463 -53.8106 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-10T00:00:00.000 0 Electronic spectrum epoxiconazole_RS CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4294506 RMSD=5.999e-09 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.1016001593 1.0320713653 3.1415975301 0 5.475922521 -0.806111337 0.1578108587 0 -0.3729332031 1.3929348266 -1.2209557142 0 -0.3435154301 -1.8537476144 -1.5225628842 0 -0.543512544 -1.5969576382 -2.8409935161 0 0.7929046927 -3.4066524114 -2.5760506656 0 -0.0002266611 0.3012410591 -0.3659991617 0 -0.6106846628 1.5322469285 0.1823023271 0 -0.8510558322 -0.9567730211 -0.4987050705 0 1.4693617009 0.0574490353 -0.2122413105 0 -2.0319430761 1.6039220118 0.6315236647 0 1.9904373383 -0.3411568466 1.0211536566 0 2.3133918046 0.1623678241 -1.3190488066 0 -2.3715476217 1.4094557293 1.9726900332 0 -3.0605428913 1.8741876482 -0.2752313499 0 3.3457056898 -0.6342296594 1.1546700877 0 3.6701640493 -0.1272576672 -1.2010372844 0 0.4659054855 -2.9289580103 -1.3900698311 0 -3.6872314183 1.486637088 2.4155045812 0 -4.3835009101 1.954652217 0.1505678702 0 4.1569428288 -0.5220930698 0.0355305712 0 -4.6963210125 1.7627538273 1.4953011885 0 0.1527417152 -2.5571953943 -3.4271922515 0 0.0690677845 2.2152135753 0.6889462613 0 -1.8785086152 -0.6964352256 -0.7466268627 0 -0.8430248595 -1.4967769328 0.4508057358 0 1.3373579136 -0.4122199818 1.8842254647 0 1.9015480833 0.4716641021 -2.2718138623 0 -2.7995868169 2.0124599949 -1.3174429212 0 3.7752154006 -0.9371707469 2.1011486132 0 4.3440411032 -0.0567883276 -2.0453250579 0 0.7809321508 -3.3109181069 -0.4311536376 0 -3.9130635792 1.3272399674 3.4620674914 0 -5.1680874171 2.1667421197 -0.5659963871 0 -5.7240060864 1.8238753853 1.8336350121 0 0.1942217939 -2.6516185736 -4.5014913926 Gaussian 16 10-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C17H13ClFN3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1016,1.0321,3.1416;5.4759,-.8061,.1578;-.3729,1.3929,-1.221;-.3435,-1.8537,-1.5226;-.5435,-1.597,-2.841;.7929,-3.4067,-2.5761;-.0002,.3012,-.366;-.6107,1.5322,.1823;-.8511,-.9568,-.4987;1.4694,.0574,-.2122;-2.0319,1.6039,.6315;1.9904,-.3412,1.0212;2.3134,.1624,-1.319;-2.3715,1.4095,1.9727;-3.0605,1.8742,-.2752;3.3457,-.6342,1.1547;3.6702,-.1273,-1.201;.4659,-2.929,-1.3901;-3.6872,1.4866,2.4155;-4.3835,1.9547,.1506;4.1569,-.5221,.0355;-4.6963,1.7628,1.4953;.1527,-2.5572,-3.4272;.0691,2.2152,.6889;-1.8785,-.6964,-.7466;-.843,-1.4968,.4508;1.3374,-.4122,1.8842;1.9015,.4717,-2.2718;-2.7996,2.0125,-1.3174;3.7752,-.9372,2.1011;4.344,-.0568,-2.0453;.7809,-3.3109,-.4312;-3.9131,1.3272,3.4621;-5.1681,2.1667,-.566;-5.724,1.8239,1.8336;.1942,-2.6516,-4.5015; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RS/gas/CONF13/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point epoxiconazole_RS CONF13 gas 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 35 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 18.9984033 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 6.7500000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1160 A 1022 A 1022 1494 1160 85 85 1996.0179622032 36 36 36 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 -0.0405183025 0.000000 7.452899 0.000000 4.437685 6.398899 0.000000 5.536880 6.147118 3.260794 0.000000 6.558556 6.771400 3.404861 1.358013 0.000000 7.482173 6.013940 5.121669 2.193810 2.265215 0.000000 3.748382 5.611490 1.435847 2.469709 3.166057 4.388833 0.000000 3.041151 6.520376 1.430058 3.800382 4.351638 5.828490 1.479415 0.000000 4.155728 6.362733 2.504271 1.452737 2.447598 3.608307 1.524507 2.591673 0.000000 4.336815 4.115241 2.488991 2.942132 3.701224 4.247963 1.497587 2.580172 2.548538 0.000000 2.737338 7.899412 2.495698 4.409802 4.951710 6.585906 2.611494 1.492284 3.037939 3.919522 0.000000 3.992835 3.620794 3.690481 3.769053 4.786869 4.875574 2.509903 3.313480 3.280707 1.397022 4.484940 0.000000 5.684709 3.622246 2.956393 3.341451 3.684216 4.077970 2.506077 3.561018 3.455310 1.395857 4.976419 2.415447 0.000000 1.766785 8.353760 3.767507 5.194055 5.962532 7.341641 3.510095 2.514201 3.744159 4.621086 1.397095 4.795517 5.859986 0.000000 4.027572 8.957833 2.889506 4.778658 4.996742 6.930375 3.442083 2.515565 3.598071 4.881039 1.397593 5.665754 5.735770 2.396631 0.000000 5.148103 2.358197 4.856055 4.718596 5.658462 5.302961 3.792467 4.614341 4.522222 2.422299 5.848257 1.393008 2.796341 6.126401 7.026862 0.000000 6.555323 2.359677 4.319493 4.381069 4.754424 4.574245 3.788491 4.795128 4.650032 2.419786 6.234524 2.793809 1.392351 6.995449 7.082748 2.431389 0.000000 6.219553 5.657091 4.405793 1.352329 2.213217 1.319724 3.420553 4.851160 2.533462 3.363455 5.556356 3.851611 3.602020 6.179088 6.062088 4.476017 4.260579 0.000000 2.723845 9.711708 4.921097 6.151990 6.857281 8.302501 4.768221 3.801896 4.744129 5.961382 2.436457 6.125436 7.190831 1.390347 2.789802 7.453186 8.355555 7.157403 0.000000 4.535227 10.238657 4.275659 5.798686 6.025685 7.935566 4.713142 3.796522 4.623432 6.163360 2.425728 6.830501 7.086637 2.768632 1.392120 8.212866 8.427497 7.052656 2.415319 0.000000 6.302012 1.354742 5.076009 4.945208 5.614624 5.143714 4.256896 5.193470 5.055136 2.760499 6.570956 2.387035 2.387897 7.078464 7.611231 1.386778 1.386344 4.631316 8.439807 8.893069 0.000000 4.020722 10.576506 5.119228 6.413541 6.880184 8.569146 5.258684 4.297618 5.114484 6.621134 2.805396 7.025951 7.721261 2.399436 2.413084 8.398557 8.991132 7.548914 1.393297 1.393911 9.259143 0.000000 7.589810 6.652428 4.554925 2.090149 1.323048 1.362288 4.191057 5.507705 3.484967 4.348076 6.209744 5.298654 4.063090 7.159964 6.316424 5.906461 4.820023 2.094313 8.076824 7.330391 5.671483 8.149007 0.000000 2.964083 6.216477 2.125849 4.649456 5.231480 6.541370 2.186550 1.088667 3.509792 2.725603 2.188886 3.215129 3.644614 2.872951 3.292476 4.367217 4.693304 5.562579 4.197810 4.492562 4.962915 4.854262 6.302816 0.000000 4.325461 7.410647 2.618628 2.073078 2.641879 4.222383 2.160597 2.727143 1.088531 3.473060 2.685979 4.268491 4.317087 3.474557 2.868366 5.559785 5.596268 3.300675 4.246923 3.756090 6.088418 4.360495 3.843675 3.785713 0.000000 3.701661 6.363329 3.371381 2.066669 3.306915 3.935194 2.147172 3.049764 1.092355 2.863980 3.325736 3.112758 3.980969 3.619213 4.099746 4.334152 4.997304 2.674559 4.566214 4.953532 5.110982 5.153970 4.141848 3.829817 1.773871 0.000000 3.100884 4.501486 3.978169 4.063194 5.221970 5.399733 2.713240 3.236103 3.280861 2.152484 4.121441 1.084645 3.397611 4.133075 5.406704 2.148255 3.878406 4.220712 5.397630 6.429298 3.373397 6.425500 5.849393 3.152881 4.164608 2.825779 0.000000 6.215946 4.506877 2.669515 3.318016 3.252919 4.045119 2.697762 3.668629 3.572279 2.144807 5.018339 3.392965 1.083070 6.095458 5.529535 3.879354 2.152504 3.795099 7.364481 6.897030 3.376122 7.706487 3.683370 3.894104 4.240222 4.338214 4.286283 0.000000 4.871074 8.865933 2.506346 4.584967 4.520948 6.622452 3.416128 2.696504 3.644647 4.823636 2.134163 5.826910 5.437407 3.372211 1.083246 7.133087 6.815396 5.923371 3.872893 2.160366 7.526473 3.401688 5.835155 3.506549 2.917590 4.389713 5.765767 5.038407 0.000000 5.361322 2.585758 5.802836 5.561955 6.596325 6.071961 4.677012 5.386661 5.306789 3.414382 6.506922 2.169575 3.878616 6.580718 7.763924 1.082623 3.401680 5.206472 7.852501 8.873109 2.141211 8.911990 6.805097 5.066298 6.335012 4.936085 2.503154 4.961678 7.975908 0.000000 7.598999 2.587750 5.003112 5.047329 5.185884 4.910583 4.671293 5.660094 5.494637 3.411309 7.111726 3.876030 2.167728 7.962000 7.854283 3.401482 1.082542 4.870180 9.315713 9.221596 2.140438 9.878002 5.072335 5.560003 6.388731 5.933792 4.960629 2.509249 7.472819 4.276901 0.000000 5.930433 5.353865 4.907283 2.139837 3.240238 2.147066 3.696234 5.076335 2.865301 3.444961 5.761701 3.520168 3.898783 6.164294 6.454964 4.032067 4.367617 1.079192 7.147341 7.398378 4.403724 7.710621 3.152613 5.683265 3.742682 2.589633 3.751405 4.353359 6.476417 4.583990 5.088286 0.000000 2.845022 10.179507 5.870907 6.907018 7.722265 9.000819 5.569296 4.658819 5.502756 6.639534 3.409860 6.602494 7.936293 2.145059 3.872124 7.865188 9.020280 7.799604 1.082452 3.403085 8.960256 2.161327 8.892779 4.933160 5.093897 5.144697 5.751716 8.210914 4.955106 8.129532 10.021312 7.661806 0.000000 5.618723 11.075049 4.901148 6.352626 6.381829 8.404551 5.497898 4.661808 5.328943 6.973521 3.403854 7.749392 7.781847 3.852148 2.147528 9.126380 9.153163 7.641147 3.397768 1.083523 9.723572 2.152839 7.668980 5.385631 4.364830 5.758596 7.414543 7.467453 2.489632 9.835172 9.879934 8.087878 4.301761 0.000000 4.868712 11.625989 6.176586 7.330665 7.771214 9.448485 6.318105 5.381264 6.075974 7.684427 3.889059 8.053579 8.792030 3.380837 3.397629 9.421409 10.063130 8.443738 2.144937 2.155637 10.313578 1.083671 9.022541 5.918037 5.272340 6.063244 7.407128 8.765401 4.303148 9.895966 10.952114 8.591251 2.485549 2.486933 0.000000 8.582863 7.280890 5.238510 3.130459 2.100908 2.153095 5.085222 6.331708 4.470728 5.230936 7.029458 6.250139 4.747351 8.061670 6.995548 6.781878 5.417340 3.135550 8.946266 7.988425 6.389257 8.908738 1.079238 7.116345 4.713593 5.189873 6.862874 4.200157 6.391767 7.704395 5.476029 4.164919 9.804049 8.213348 9.756500 0.000000 C17H13ClFN3O 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 0 316.65280319999977 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;1;2;4;5;6;3;24;25;26;27;28;29;30;31;32;33;34;35;36/rA:36nCl0F0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.3857,-2.3401,-1.0145;4.965,-2.5163,.2026;-.4411,.5396,1.7458;.9726,2.0553,-.7714;1.1427,3.0725,.1121;2.9131,2.935,-1.2943;.023,.1303,.4502;-1.1708,-.487,1.0685;-.1605,1.1524,-.6661;1.3237,-.6114,.4208;-2.5644,-.1675,.6411;1.5127,-1.6634,-.4788;2.3749,-.2091,1.2463;-3.2279,-.9628,-.2966;-3.2459,.9312,1.1719;2.742,-2.3138,-.5579;3.6093,-.8496,1.1787;2.046,1.9854,-1.591;-4.5313,-.6922,-.6977;-4.5511,1.2173,.7813;3.7665,-1.8887,.2745;-5.1939,.4051,-.1515;2.3152,3.569,-.2472;-1.031,-1.4854,1.4795;-1.0583,1.7439,-.496;-.2584,.6282,-1.6194;.693,-1.9839,-1.1128;2.2204,.6075,1.9408;-2.7277,1.5558,1.8894;2.9112,-3.1367,-1.2407;4.4407,-.5536,1.8057;2.1446,1.2405,-2.3656;-5.0125,-1.3289,-1.4289;-5.0649,2.0723,1.2044;-6.2098,.6219,-.4601;2.7489,4.4189,.2571; 0.3668021 0.1652319 0.1302899 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= 1022 RedAO= T EigKep= 1.14D-06 NBF= 1022 NBsUse= 1017 1.00D-06 EigRej= 9.78D-07 NBFU= 1017 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= 1137 1137 1137 1137 1137 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43340391919 -1455.50393184342 -0.070527924237 -1455.50375279464 0.000179048779 -1455.50435379373 -0.000600999090 -1455.50440431329 -0.000050519557 -1455.50441215298 -0.000007839690 -1455.50441297560 -0.000000822622 -1455.50441305952 -0.000000083913 -1455.50441307387 -0.000000014350 -1455.50441307416 -0.000000000295 -1455.50441307470 -0.000000000544 -1455.50441307455 0.000000000155 -1455.50441307 12 1.450004139037e+03 -7.406356330929e+03 2.504870334917e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603308669 LenY= 6601961909 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. PT52668.400S 2021-07-10T05:49:22.000 -101.57253 -24.69770 -19.16080 -14.40856 -14.34237 -14.30943 -10.27083 -10.26369 -10.25801 -10.25563 -10.24331 -10.24191 -10.22095 -10.21645 -10.20565 -10.20226 -10.20112 -10.20017 -10.19996 -10.19885 -10.19595 -10.19573 -10.19373 -9.48741 -7.25112 -7.24273 -7.24231 -1.23360 -1.10477 -1.08535 -0.91473 -0.91464 -0.88427 -0.85741 -0.85268 -0.79549 -0.79222 -0.77481 -0.75923 -0.75108 -0.69724 -0.66429 -0.64391 -0.63461 -0.62998 -0.61886 -0.61241 -0.58877 -0.56239 -0.55380 -0.54339 -0.52998 -0.51077 -0.50869 -0.49798 -0.48323 -0.47918 -0.47162 -0.46755 -0.45805 -0.45509 -0.45097 -0.44747 -0.44262 -0.42988 -0.41986 -0.41819 -0.41272 -0.39729 -0.38173 -0.38089 -0.37706 -0.36663 -0.35720 -0.34662 -0.33655 -0.33198 -0.31050 -0.29645 -0.28632 -0.28241 -0.28030 -0.27393 -0.27000 -0.26041 -0.04597 -0.04419 -0.03804 -0.02930 -0.01493 -0.01488 -0.00795 0.00699 0.01133 0.01463 0.01677 0.02184 0.02749 0.02990 0.03401 0.03568 0.03864 0.04092 0.04345 0.04967 0.05856 0.06062 0.06460 0.06771 0.06927 0.07559 0.07665 0.07933 0.08046 0.08583 0.09343 0.09538 0.09801 0.09852 0.10207 0.10706 0.11478 0.11546 0.12055 0.12288 0.12680 0.12730 0.12963 0.13299 0.13569 0.14019 0.14235 0.14517 0.14906 0.15110 0.15369 0.15544 0.15737 0.16038 0.16422 0.16804 0.16973 0.17175 0.17520 0.17708 0.18026 0.18256 0.18508 0.18670 0.19007 0.19467 0.19535 0.19756 0.20003 0.20219 0.20376 0.20727 0.20944 0.21281 0.21621 0.21803 0.22150 0.22426 0.22582 0.22841 0.23185 0.23394 0.23791 0.24041 0.24156 0.24205 0.24588 0.25024 0.25525 0.25696 0.25927 0.26179 0.26390 0.26627 0.26854 0.27374 0.27816 0.28024 0.28692 0.29022 0.29250 0.29626 0.29772 0.30037 0.30650 0.30900 0.31166 0.31567 0.32271 0.32618 0.32735 0.32970 0.33572 0.33768 0.34402 0.34949 0.35060 0.35403 0.35651 0.36091 0.36435 0.36830 0.37085 0.37488 0.37662 0.38064 0.38647 0.38976 0.39141 0.39871 0.40653 0.40906 0.41109 0.41700 0.42330 0.42780 0.43037 0.43099 0.43547 0.44031 0.44255 0.44772 0.45304 0.45321 0.45736 0.46340 0.46655 0.46896 0.47241 0.47659 0.48165 0.48372 0.49015 0.49166 0.49781 0.50236 0.50581 0.51008 0.51163 0.51624 0.51887 0.52215 0.52760 0.53097 0.53410 0.53753 0.54382 0.54672 0.54814 0.55391 0.55795 0.55924 0.56367 0.56625 0.56741 0.57211 0.57487 0.57771 0.57970 0.58206 0.58517 0.58649 0.58992 0.59625 0.60284 0.60878 0.61105 0.61160 0.61468 0.61678 0.61860 0.62419 0.62969 0.63658 0.64202 0.64335 0.64674 0.65164 0.65751 0.66198 0.67037 0.67435 0.67677 0.68572 0.68774 0.69466 0.69824 0.70181 0.70352 0.70648 0.71078 0.71794 0.72215 0.72309 0.72357 0.73408 0.73502 0.73782 0.74578 0.74752 0.75398 0.75818 0.76286 0.76920 0.77462 0.78083 0.78734 0.78996 0.79681 0.80213 0.81066 0.81280 0.82445 0.82818 0.83221 0.83457 0.84272 0.84399 0.84761 0.85732 0.86001 0.86433 0.87550 0.88594 0.88953 0.89685 0.90606 0.91070 0.91861 0.91980 0.92776 0.93071 0.93471 0.94370 0.94872 0.95887 0.96126 0.97185 0.97449 0.98765 0.99074 0.99772 1.00164 1.00986 1.01385 1.01618 1.02452 1.02793 1.03760 1.04299 1.04696 1.05185 1.05775 1.06117 1.07419 1.07533 1.07938 1.08011 1.08532 1.09294 1.10257 1.10654 1.10881 1.12289 1.12491 1.12816 1.13536 1.14182 1.14645 1.15302 1.15848 1.16214 1.16617 1.16895 1.17634 1.17709 1.18222 1.18662 1.18906 1.19226 1.19821 1.20453 1.21006 1.21552 1.21728 1.22155 1.22350 1.22476 1.22949 1.23814 1.24104 1.24465 1.25177 1.25508 1.25655 1.26436 1.26963 1.27355 1.27638 1.28172 1.28679 1.28779 1.29543 1.29668 1.30013 1.30880 1.31152 1.31521 1.31813 1.32215 1.32344 1.32753 1.33599 1.33972 1.34181 1.34529 1.35179 1.35592 1.35924 1.36399 1.37185 1.37452 1.37991 1.38362 1.38651 1.39608 1.40078 1.40736 1.41028 1.41254 1.41768 1.42025 1.42828 1.43493 1.45004 1.45219 1.45649 1.46350 1.46804 1.47152 1.47487 1.48484 1.49033 1.49766 1.50115 1.50526 1.51142 1.52492 1.53232 1.53697 1.54568 1.54691 1.55483 1.55770 1.56552 1.56640 1.57306 1.58159 1.58546 1.59687 1.60776 1.61144 1.61527 1.62617 1.63138 1.63564 1.64970 1.65731 1.67028 1.67859 1.68607 1.69201 1.70077 1.70804 1.70926 1.71465 1.72466 1.73901 1.75014 1.75377 1.77143 1.77761 1.78511 1.79203 1.80140 1.80917 1.82975 1.83949 1.84388 1.85564 1.86302 1.87008 1.88291 1.88776 1.89369 1.90186 1.90760 1.91002 1.92181 1.92567 1.93156 1.93494 1.95215 1.95961 1.97121 1.99110 1.99908 2.00502 2.01652 2.01684 2.02436 2.03581 2.03912 2.05038 2.05815 2.06121 2.06601 2.07461 2.08475 2.09813 2.11379 2.12676 2.13582 2.14116 2.14778 2.15378 2.16209 2.17250 2.18198 2.18743 2.19540 2.20343 2.21258 2.22537 2.23603 2.24629 2.25489 2.26592 2.28415 2.29374 2.30273 2.31121 2.32129 2.34232 2.35750 2.36512 2.36973 2.38526 2.39409 2.40354 2.40812 2.41118 2.42039 2.43878 2.43968 2.44734 2.45573 2.46192 2.48466 2.49856 2.50914 2.52345 2.53373 2.54128 2.55370 2.57017 2.57717 2.58895 2.60364 2.61614 2.62014 2.63128 2.65836 2.66494 2.67467 2.67801 2.69308 2.70491 2.71107 2.73277 2.73738 2.75919 2.76362 2.76800 2.77624 2.78523 2.79402 2.80198 2.80637 2.81797 2.82597 2.82859 2.83029 2.84079 2.84853 2.85521 2.86026 2.87076 2.87388 2.88033 2.88584 2.88825 2.89222 2.89821 2.90227 2.90727 2.91616 2.91841 2.92101 2.93829 2.94411 2.94866 2.97430 2.98316 2.99249 2.99661 3.00380 3.02112 3.03058 3.03357 3.04021 3.05473 3.06110 3.06509 3.07583 3.09251 3.10058 3.10790 3.11479 3.13250 3.14404 3.15205 3.15441 3.16245 3.16579 3.17614 3.18709 3.19672 3.20016 3.20540 3.21391 3.22713 3.23284 3.24211 3.24532 3.25029 3.25289 3.25898 3.27340 3.27731 3.28800 3.29368 3.29635 3.31228 3.31506 3.31878 3.32850 3.33892 3.34261 3.35839 3.36345 3.37077 3.37948 3.38481 3.38971 3.39850 3.41229 3.42276 3.42514 3.43601 3.44487 3.44518 3.45358 3.46091 3.48083 3.48242 3.48823 3.49557 3.50390 3.52781 3.53703 3.54538 3.55153 3.55843 3.56655 3.58200 3.59266 3.59460 3.60197 3.61767 3.63288 3.63611 3.64961 3.65755 3.66802 3.66930 3.67251 3.68899 3.69424 3.71719 3.72677 3.73578 3.73936 3.75601 3.76972 3.77382 3.78000 3.79051 3.79707 3.81450 3.83007 3.83409 3.84776 3.85693 3.88255 3.88467 3.89709 3.91287 3.91926 3.94375 3.95329 3.96433 3.99761 4.01351 4.01577 4.02814 4.03948 4.05825 4.06572 4.07397 4.09238 4.10289 4.10606 4.13333 4.13910 4.14827 4.15934 4.17491 4.17939 4.19091 4.19336 4.19809 4.20376 4.21630 4.22553 4.23380 4.24190 4.25570 4.27329 4.28903 4.29826 4.30339 4.31509 4.31690 4.32200 4.33358 4.34105 4.34652 4.35462 4.35843 4.37099 4.38017 4.39035 4.40717 4.41757 4.42507 4.43634 4.44033 4.45284 4.45769 4.46508 4.47615 4.48988 4.50738 4.51119 4.51972 4.53136 4.53239 4.54518 4.56685 4.57904 4.59865 4.61770 4.63665 4.64316 4.64780 4.65842 4.66389 4.67962 4.69006 4.70542 4.70917 4.71269 4.72537 4.73688 4.75296 4.75830 4.78194 4.78524 4.81891 4.83698 4.84755 4.86757 4.89527 4.92079 4.93590 4.94462 4.95063 4.95900 4.97700 4.99881 5.01933 5.02803 5.08189 5.10984 5.11356 5.15223 5.17349 5.19902 5.21337 5.23602 5.25179 5.26031 5.27184 5.28822 5.29398 5.29519 5.32772 5.36382 5.36976 5.40569 5.44848 5.48588 5.52880 5.54395 5.62640 5.64069 5.71562 5.73007 5.79646 5.80458 5.82444 5.85012 5.85707 5.87405 5.88404 5.89281 5.92179 5.93123 5.93415 5.95875 6.00903 6.03327 6.06063 6.09122 6.13898 6.17535 6.18237 6.22952 6.39826 6.41803 6.45182 6.51156 6.52397 6.59226 6.62729 6.65826 6.67995 6.74866 6.75416 6.84669 6.87028 6.92556 7.07239 7.08965 7.09384 7.13703 7.13832 7.14618 7.15309 7.18745 7.19062 7.21075 7.25227 7.25499 7.26150 7.27431 7.27994 7.28723 7.30687 7.31664 7.33046 7.33580 7.36681 7.36974 7.37493 7.38579 7.39619 7.40518 7.41724 7.42752 7.43041 7.44407 7.45501 7.46484 7.47296 7.48665 7.50485 7.55246 7.56185 7.57129 7.58831 7.60544 7.61615 7.62234 7.63640 7.64574 7.65541 7.69076 7.72609 7.75557 7.81738 7.83866 7.84761 7.85298 7.85837 7.90308 7.90818 7.94455 7.95315 7.95738 7.96264 7.97428 7.98377 8.01355 8.01560 8.03677 8.05777 8.10652 8.13025 8.13650 8.21487 8.25684 8.26174 8.28161 8.30472 8.33412 8.34175 8.35249 8.41821 8.45431 8.47563 8.50600 8.51499 8.63793 8.77699 8.82313 8.95210 9.36040 9.38005 10.10346 10.18552 10.45296 10.50231 10.54022 10.55947 10.58075 10.66844 10.71002 10.79075 10.91700 10.99071 11.09420 11.27912 11.49317 12.28482 14.51434 14.54387 14.60340 14.79569 15.16019 19.32973 19.34781 19.38647 19.48121 19.74300 23.96419 24.08296 24.47071 24.53049 24.76556 24.91321 24.96705 24.98087 24.98421 25.00386 25.14697 25.35169 25.38280 25.38951 25.41144 25.76937 25.80264 26.19892 27.19648 28.40091 36.17717 36.22512 36.33994 50.35839 67.02361 216.13123 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 Cl F O N N N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H -0.502336 -0.539002 -0.763294 -0.106015 -0.683227 -0.874308 1.473557 -0.042089 -0.483456 1.145369 0.324968 -0.615957 -0.279341 0.660058 -0.176101 -0.250102 -0.058369 0.394017 -0.561863 -0.205128 -0.160289 -0.277126 0.500143 0.155011 0.181173 0.148444 0.174637 0.159974 0.153417 0.150195 0.151718 0.202315 0.146847 0.139729 0.137994 0.178437 -0.00000 -4.3441 -1.2677 -0.8783 4.6097 -138.5287 -146.9241 -138.3448 -5.2609 6.1002 5.5625 2.7372 -5.6582 2.9211 -5.2609 6.1002 5.5625 -135.2392 -24.5821 -7.1532 -13.8698 22.6699 21.1363 12.9958 -15.8787 10.2895 18.0091 -6943.4050 -2819.8305 -876.8954 -75.8209 233.8386 -42.8899 106.6674 27.2315 26.2581 -1754.4866 -1311.7873 -637.2848 146.2358 34.4701 -52.6636 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-10T00:00:00.000 0 Single Point epoxiconazole_RS CONF13 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.5044131 RMSD=6.701e-09 Dipole=-1.2757278,0.5911863,1.1454815 Quadrupole=4.455802,-5.8085311,1.3527291,0.3041171,-2.2448804,-5.7796853 PG=C01 [X(C17H13Cl1F1N3O1)] 0 -1.1016001593 1.0320713653 3.1415975301 0 5.475922521 -0.806111337 0.1578108587 0 -0.3729332031 1.3929348266 -1.2209557142 0 -0.3435154301 -1.8537476144 -1.5225628842 0 -0.543512544 -1.5969576382 -2.8409935161 0 0.7929046927 -3.4066524114 -2.5760506656 0 -0.0002266611 0.3012410591 -0.3659991617 0 -0.6106846628 1.5322469285 0.1823023271 0 -0.8510558322 -0.9567730211 -0.4987050705 0 1.4693617009 0.0574490353 -0.2122413105 0 -2.0319430761 1.6039220118 0.6315236647 0 1.9904373383 -0.3411568466 1.0211536566 0 2.3133918046 0.1623678241 -1.3190488066 0 -2.3715476217 1.4094557293 1.9726900332 0 -3.0605428913 1.8741876482 -0.2752313499 0 3.3457056898 -0.6342296594 1.1546700877 0 3.6701640493 -0.1272576672 -1.2010372844 0 0.4659054855 -2.9289580103 -1.3900698311 0 -3.6872314183 1.486637088 2.4155045812 0 -4.3835009101 1.954652217 0.1505678702 0 4.1569428288 -0.5220930698 0.0355305712 0 -4.6963210125 1.7627538273 1.4953011885 0 0.1527417152 -2.5571953943 -3.4271922515 0 0.0690677845 2.2152135753 0.6889462613 0 -1.8785086152 -0.6964352256 -0.7466268627 0 -0.8430248595 -1.4967769328 0.4508057358 0 1.3373579136 -0.4122199818 1.8842254647 0 1.9015480833 0.4716641021 -2.2718138623 0 -2.7995868169 2.0124599949 -1.3174429212 0 3.7752154006 -0.9371707469 2.1011486132 0 4.3440411032 -0.0567883276 -2.0453250579 0 0.7809321508 -3.3109181069 -0.4311536376 0 -3.9130635792 1.3272399674 3.4620674914 0 -5.1680874171 2.1667421197 -0.5659963871 0 -5.7240060864 1.8238753853 1.8336350121 0 0.1942217939 -2.6516185736 -4.5014913926