Gaussian 16 GINC-DUBNIO PAULAPLA Optimization epoxiconazole_RR CONF3 gas EM64L-G16RevC.01 7-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:1.3286,-2.4432,1.0876;-3.2228,3.1421,1.5927;.0268,-.3907,-2.581;2.5018,1.3267,-.4682;3.1663,.3787,.1976;3.2225,2.3159,1.3265;.4986,.2864,-1.4375;.4701,-1.181,-1.4968;1.8061,1.0179,-1.6866;-.5114,1.0261,-.6307;-.5666,-1.9585,-.7713;-.4147,1.0517,.7567;-1.541,1.7204,-1.2535;-.2635,-2.5953,.4273;-1.8604,-2.0726,-1.2657;-1.3267,1.7673,1.5151;-2.4624,2.4391,-.5082;2.5369,2.4748,.2245;-1.2121,-3.3299,1.1186;-2.8195,-2.804,-.5847;-2.337,2.452,.8676;-2.4952,-3.4341,.6066;3.5842,1.017,1.2638;1.4172,-1.6948,-1.6582;1.6018,1.9552,-2.2082;2.4601,.4191,-2.3211;.3673,.4929,1.2563;-1.6365,1.6933,-2.3314;-2.1129,-1.5797,-2.1942;-1.2586,1.7878,2.5941;-3.2696,2.9778,-.9859;2.0544,3.3804,-.1097;-.9472,-3.8107,2.0501;-3.8209,-2.8816,-.9856;-3.2393,-4.0066,1.1438;4.1777,.53,2.0214; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2511779/Gau-21337.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2511779/" chk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF3/opt-b #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_RR CONF3 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 1.7302 1.3366 1.4102 1.413 1.3355 1.4366 1.3413 1.311 1.3076 1.3498 1.4689 1.5188 1.4893 1.4851 1.0895 1.0919 1.0904 1.3911 1.3893 1.3907 1.3898 1.3852 1.0832 1.386 1.0825 1.3847 1.3851 1.0811 1.3816 1.0814 1.3815 1.0816 1.0792 1.3854 1.0811 1.3861 1.0815 1.0817 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 120.749 109.6984 129.3894 102.6193 102.6089 112.7235 116.7969 119.4226 120.321 115.6887 116.6567 115.0123 121.1181 117.4045 115.6116 112.4134 108.1366 108.725 109.3152 110.3239 107.7961 120.1554 120.5287 119.3013 120.5711 121.2679 118.1609 120.6535 120.0428 119.2925 120.7147 119.9517 119.3293 119.2878 119.1094 121.5929 120.8649 119.0459 120.0892 118.7421 120.9723 120.2842 118.6874 121.1167 120.1951 110.1789 123.1386 126.6823 119.3313 119.8801 120.7881 120.0413 119.7829 120.1759 119.0946 119.0051 121.8995 120.0082 119.5636 120.4279 114.8894 121.7874 123.3216 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -176.4065 -0.6322 76.1481 -163.0816 -46.2984 -98.702 22.0683 138.8515 0.7615 -179.106 176.0615 -3.806 0.3216 -179.2306 -0.5181 179.3435 0.1165 179.6609 155.6486 3.7977 0.6384 -151.2126 -160.8724 79.0374 -39.3335 -95.0605 144.8493 26.4784 61.0694 -59.0208 -177.3917 142.7545 -38.6504 74.972 -106.4329 -80.9284 97.6668 -169.9254 10.1288 -102.1829 77.8713 50.1418 -129.804 178.1816 -3.0417 -0.4307 178.346 -178.2843 2.4755 0.3227 -178.9174 1.4075 -179.743 -178.6451 0.2043 179.7589 -0.3182 -0.1881 179.7348 0.1981 179.7719 -178.5877 0.9861 0.0141 -179.6772 179.259 -0.4324 178.813 -0.9206 -0.0385 -179.7721 0.008 -179.9768 -179.9141 0.1011 179.8341 0.15 0.2572 -179.4269 -179.9397 -0.2553 -0.2454 179.439 -0.1474 -179.9649 179.5837 -0.2338 0.1629 179.9788 -179.8523 -0.0364 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2072.2512819496 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= 1.13D-06 NBF= 592 NBsUse= 589 1.00D-06 EigRej= 9.64D-07 NBFU= 589 Berny optimization. local minimum Step number 10 out of a maximum of 203 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00241 0.00360 0.00948 0.01199 0.01636 0.01702 0.01715 0.02222 0.02230 0.02237 0.02253 0.02256 0.02265 0.02272 0.02276 0.02278 0.02281 0.02281 0.02286 0.02300 0.02307 0.02320 0.02334 0.02576 0.02602 0.02657 0.03127 0.04329 0.04788 0.05403 0.05593 0.05904 0.09758 0.12746 0.14515 0.15219 0.15881 0.15947 0.16000 0.16000 0.16000 0.16001 0.16003 0.16019 0.16165 0.16238 0.18318 0.19937 0.21007 0.21983 0.22018 0.22553 0.22789 0.23050 0.23091 0.23523 0.23877 0.24685 0.24977 0.25000 0.25063 0.26957 0.27155 0.30290 0.31535 0.33583 0.33759 0.34529 0.34623 0.34765 0.34868 0.35423 0.35671 0.35702 0.35804 0.35806 0.35831 0.35859 0.35869 0.35901 0.36169 0.36608 0.37965 0.40927 0.43430 0.43440 0.43607 0.44416 0.47431 0.47622 0.47844 0.48077 0.48197 0.48323 0.48547 0.48717 0.51642 0.53706 0.56261 0.58808 0.64868 0.73867 -4.69009485e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 3.32714 2.56092 2.71217 2.71748 2.56653 2.74117 2.55596 2.49978 2.49382 2.57506 2.79647 2.88649 2.82871 2.81876 2.05604 2.06467 2.06029 2.64217 2.63672 2.64135 2.63979 2.63008 2.04834 2.63276 2.04764 2.62819 2.62976 2.04581 2.62030 2.04554 2.61981 2.04596 2.03923 2.63192 2.04559 2.63353 2.04769 2.04802 2.03941 2.10879 1.91089 2.25837 1.78858 1.79276 1.94656 2.03867 2.08153 2.09903 2.02899 2.03563 1.99936 2.12181 2.04237 2.01900 1.97391 1.88262 1.89801 1.89642 1.91618 1.89501 2.09154 2.10241 2.08918 2.11030 2.11087 2.06195 2.10219 2.09071 2.09022 2.10310 2.08393 2.09595 2.08336 2.07660 2.12301 2.11013 2.06298 2.11006 2.06716 2.12464 2.09137 2.06639 2.12730 2.08947 1.92574 2.14530 2.21214 2.08180 2.08794 2.11341 2.09391 2.09166 2.09762 2.07304 2.07181 2.13832 2.09554 2.08579 2.10184 2.00671 2.12403 2.15243 -3.05438 -0.01172 1.31940 -2.86607 -0.81404 -1.70140 0.39631 2.44834 0.01363 -3.12417 3.04524 -0.09256 0.00648 -3.12800 -0.00891 3.12870 0.00134 3.13569 2.73980 0.08402 0.01591 -2.63987 -2.89932 1.29405 -0.77606 -1.75305 2.44032 0.37021 0.98719 -1.10263 3.11045 2.54475 -0.60786 1.35452 -1.79810 -1.38144 1.74912 -2.92917 0.20024 -1.73731 1.39210 0.92454 -2.22923 3.12322 -0.03092 -0.00743 3.12161 -3.12537 0.03821 0.00522 -3.11439 0.01848 3.13725 -3.11126 0.00750 -3.13702 -0.00196 -0.00728 3.12778 0.00417 3.13992 -3.12487 0.01088 0.00016 -3.13478 3.11961 -0.01533 3.11587 -0.01819 -0.00298 -3.13704 0.00262 -3.14097 -3.13227 0.00733 3.13742 0.00135 0.00156 -3.13451 -3.13958 -0.00351 -0.00449 3.13158 -0.00191 -3.13969 3.13204 -0.00574 0.00209 3.13982 -3.13750 0.00023 -0.00000 0.00002 0.00002 0.00001 -0.00002 -0.00000 -0.00003 -0.00003 -0.00003 -0.00003 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00008 -0.00022 -0.00026 -0.00020 0.00006 0.00005 0.00032 0.00031 -0.00003 0.00002 -0.00007 -0.00006 0.00006 0.00001 0.00011 0.00007 -0.00006 -0.00010 0.00035 0.00046 0.00036 0.00032 0.00043 0.00033 0.00048 0.00059 0.00049 0.00042 0.00055 0.00048 0.00062 0.00030 0.00044 0.00034 0.00035 0.00036 0.00036 0.00043 0.00043 0.00008 0.00001 -0.00006 -0.00013 -0.00006 -0.00008 0.00008 0.00006 -0.00010 -0.00002 -0.00010 -0.00002 0.00001 -0.00005 0.00001 -0.00005 0.00001 -0.00002 0.00008 0.00005 -0.00004 -0.00003 -0.00003 -0.00001 0.00009 0.00009 0.00002 0.00001 0.00001 0.00001 0.00007 0.00007 0.00002 0.00003 0.00005 0.00006 -0.00000 -0.00001 -0.00002 -0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 0.00003 0.00003 0.00006 -0.00003 -0.00002 -0.00010 -0.00008 -0.00004 -0.00007 -0.00004 -0.00006 -0.00002 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00000 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00002 -0.00004 0.00004 0.00005 0.00003 0.00000 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00003 -0.00005 0.00000 0.00004 -0.00008 0.00005 0.00001 0.00002 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00001 0.00006 -0.00004 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00004 -0.00002 0.00006 -0.00000 0.00004 -0.00003 -0.00002 0.00002 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00004 0.00004 -0.00001 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 -0.00000 0.00002 -0.00002 -0.00005 0.00003 0.00002 -0.00004 0.00009 -0.00002 -0.00001 0.00001 -0.00017 -0.00016 -0.00014 -0.00010 -0.00002 0.00004 0.00012 -0.00006 -0.00003 0.00006 -0.00003 -0.00000 -0.00003 -0.00005 -0.00006 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00004 0.00001 0.00001 -0.00001 -0.00004 -0.00005 0.00002 -0.00009 -0.00001 -0.00012 0.00005 -0.00006 0.00003 0.00007 0.00003 0.00007 0.00003 0.00007 -0.00006 -0.00005 0.00004 0.00005 0.00005 0.00006 -0.00005 -0.00005 -0.00001 0.00003 -0.00004 -0.00001 -0.00002 -0.00000 0.00002 0.00004 -0.00001 -0.00002 -0.00003 -0.00003 0.00004 0.00002 0.00003 0.00002 0.00003 0.00002 -0.00000 -0.00001 -0.00002 -0.00001 -0.00004 -0.00003 -0.00002 -0.00000 -0.00002 0.00000 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00001 0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 0.00004 0.00008 0.00002 -0.00002 0.00001 -0.00002 -0.00001 -0.00003 -0.00003 -0.00003 -0.00003 -0.00000 0.00004 0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00004 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00000 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00011 -0.00002 -0.00006 0.00002 0.00001 -0.00002 -0.00007 0.00003 -0.00001 0.00002 -0.00004 -0.00001 -0.00004 0.00006 0.00000 -0.00005 -0.00005 0.00003 0.00003 -0.00003 0.00008 -0.00002 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00004 0.00004 -0.00004 0.00002 0.00002 -0.00001 -0.00002 0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00002 0.00001 -0.00005 0.00004 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00002 0.00003 0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 -0.00027 0.00008 0.00003 0.00001 0.00009 -0.00040 -0.00043 -0.00034 -0.00005 0.00003 0.00035 0.00043 -0.00009 -0.00001 -0.00001 -0.00009 0.00006 -0.00002 0.00006 0.00001 -0.00005 -0.00011 0.00037 0.00044 0.00034 0.00036 0.00044 0.00034 0.00047 0.00055 0.00044 0.00044 0.00047 0.00047 0.00050 0.00035 0.00038 0.00037 0.00041 0.00038 0.00043 0.00045 0.00050 0.00001 -0.00005 -0.00002 -0.00008 -0.00001 -0.00002 0.00002 0.00001 -0.00010 0.00001 -0.00014 -0.00004 -0.00001 -0.00005 0.00003 -0.00001 -0.00000 -0.00004 0.00005 0.00002 -0.00000 -0.00001 0.00001 0.00000 0.00012 0.00011 0.00001 0.00001 -0.00001 0.00000 0.00004 0.00005 -0.00000 0.00003 0.00003 0.00006 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00003 -0.00001 3.32715 2.56096 2.71225 2.71751 2.56651 2.74118 2.55595 2.49977 2.49379 2.57504 2.79644 2.88646 2.82871 2.81880 2.05604 2.06465 2.06028 2.64216 2.63672 2.64131 2.63978 2.63008 2.04833 2.63274 2.04763 2.62816 2.62976 2.04580 2.62028 2.04554 2.61979 2.04596 2.03923 2.63191 2.04559 2.63350 2.04768 2.04802 2.03941 2.10891 1.91087 2.25831 1.78860 1.79277 1.94654 2.03860 2.08156 2.09902 2.02901 2.03559 1.99935 2.12177 2.04243 2.01900 1.97386 1.88257 1.89804 1.89646 1.91614 1.89510 2.09152 2.10241 2.08920 2.11031 2.11087 2.06195 2.10218 2.09073 2.09021 2.10310 2.08389 2.09599 2.08332 2.07662 2.12303 2.11012 2.06296 2.11008 2.06715 2.12467 2.09136 2.06637 2.12734 2.08946 1.92575 2.14525 2.21218 2.08179 2.08796 2.11342 2.09390 2.09166 2.09762 2.07302 2.07179 2.13836 2.09556 2.08577 2.10186 2.00669 2.12403 2.15244 -3.05465 -0.01165 1.31943 -2.86607 -0.81395 -1.70180 0.39588 2.44800 0.01358 -3.12413 3.04559 -0.09213 0.00639 -3.12801 -0.00892 3.12861 0.00140 3.13567 2.73987 0.08403 0.01586 -2.63998 -2.89896 1.29449 -0.77572 -1.75269 2.44076 0.37055 0.98766 -1.10208 3.11089 2.54519 -0.60740 1.35499 -1.79760 -1.38109 1.74951 -2.92880 0.20066 -1.73693 1.39253 0.92499 -2.22874 3.12323 -0.03097 -0.00745 3.12153 -3.12537 0.03819 0.00524 -3.11438 0.01838 3.13725 -3.11141 0.00746 -3.13703 -0.00201 -0.00724 3.12777 0.00417 3.13988 -3.12482 0.01090 0.00015 -3.13479 3.11962 -0.01532 3.11599 -0.01808 -0.00296 -3.13703 0.00261 -3.14097 -3.13223 0.00738 3.13742 0.00138 0.00159 -3.13445 -3.13957 -0.00353 -0.00448 3.13156 -0.00190 -3.13969 3.13206 -0.00573 0.00207 3.13982 -3.13753 0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000007 0.001715 0.000541 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.313545e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7606 1.3552 1.4352 1.438 1.3581 1.4506 1.3526 1.3228 1.3197 1.3627 1.4798 1.5275 1.4969 1.4916 1.088 1.0926 1.0903 1.3982 1.3953 1.3977 1.3969 1.3918 1.0839 1.3932 1.0836 1.3908 1.3916 1.0826 1.3866 1.0825 1.3863 1.0827 1.0791 1.3928 1.0825 1.3936 1.0836 1.0838 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 36 120.825 109.486 129.3948 102.4782 102.7175 111.5294 116.8072 119.2627 120.2658 116.2525 116.633 114.555 121.5705 117.0191 115.68 113.0965 107.8664 108.7481 108.6571 109.7888 108.5763 119.8364 120.4595 119.7012 120.9111 120.9441 118.1412 120.4469 119.7886 119.7606 120.4988 119.4002 120.0889 119.3676 118.9803 121.6394 120.9016 118.2 120.8973 118.4396 121.7329 119.8267 118.3954 121.8854 119.718 110.337 122.9166 126.7461 119.2786 119.6304 121.0896 119.9719 119.8432 120.1847 118.7764 118.7061 122.5168 120.0658 119.5071 120.4268 114.9759 121.6979 123.3249 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -175.0031 -0.6718 75.5961 -164.2139 -46.6413 -97.4832 22.7068 140.2794 0.7807 -179.0017 174.4792 -5.3032 0.371 -179.2212 -0.5106 179.2614 0.0769 179.6616 156.9792 4.814 0.9119 -151.2533 -166.119 74.1436 -44.4651 -100.4424 139.8202 21.2116 56.5617 -63.1758 178.2156 145.8037 -34.8279 77.6082 -103.0234 -79.1509 100.2174 -167.8292 11.473 -99.5405 79.7617 52.9723 -127.7255 178.9475 -1.7718 -0.4257 178.855 -179.0703 2.1893 0.2989 -178.4415 1.0591 179.7509 -178.2623 0.4296 -179.738 -0.1122 -0.4169 179.2088 0.2391 179.9041 -179.0419 0.6231 0.009 -179.6098 178.7408 -0.8781 178.5262 -1.0423 -0.1706 -179.7391 0.15 -179.9643 -179.4656 0.4201 179.7608 0.0774 0.0893 -179.5941 -179.8846 -0.201 -0.2573 179.4264 -0.1096 -179.8907 179.4524 -0.3287 0.1196 179.8987 -179.7657 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0433129862 0 0 0 0 0 0 0 0 0 0 0 0 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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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 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0.2341319 0.1723854 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= 615 615 615 615 615 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= 1.01D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 6.98D-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= 615 615 615 615 615 MxSgAt= 36 MxSgA2= 36. 1 6.88984922e-01 3.48087552e-01 7.43278564e-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 0.012696076 0.000823768 0.006221566 -0.009151335 0.007101585 0.007526377 -0.007954696 0.001167152 -0.021509714 -0.004976432 0.004363228 -0.009742355 0.005023505 -0.017775134 -0.001882582 0.003746754 0.008725096 0.012116029 0.003653039 0.007854374 0.007155995 0.005558359 -0.011118264 0.006289339 0.000130880 0.000537964 -0.008122659 0.000554235 0.000326985 -0.000027320 0.001405767 -0.000451853 -0.002506765 0.003697726 -0.003228744 0.002859876 -0.000299879 0.000505231 -0.005422552 -0.004476792 -0.001041060 -0.000787571 -0.002798397 0.001759304 -0.004589250 0.000785236 -0.000235730 0.005715575 -0.004059960 0.002584587 -0.002896966 -0.007023280 0.014205940 -0.005731605 -0.000156404 -0.002900330 0.004476176 -0.004907798 -0.000227967 -0.002111521 0.005348970 -0.004142542 -0.004183766 -0.003650148 -0.002761444 0.002856807 0.009608903 -0.005918130 0.013654175 -0.000529330 0.000678545 0.000189190 -0.000886298 0.000694800 0.000008985 -0.000577101 -0.001383957 0.000078364 0.001048333 -0.000211557 -0.000334024 0.000677360 -0.000972143 -0.001098665 0.001155135 0.001235855 -0.000989254 -0.000909863 0.000731272 0.000992039 -0.001063204 0.000826727 0.000683261 -0.000190929 -0.000178061 -0.000386515 0.000813597 -0.000256419 0.000886860 -0.001471033 -0.000123759 -0.000605208 -0.001079527 -0.000831783 0.000800601 0.000258535 -0.000363534 0.000417080 0.021509714 0.005258388 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1455.43217225534 -1455.43217550462 -0.000003249283 -1455.43217549463 0.000000009984 -1455.43217554278 -0.000000048150 -1455.43217554404 -0.000000001251 -1455.43217554471 -0.000000000677 -1455.43217554480 -0.000000000091 -1455.43217554478 0.000000000020 -1455.43217554481 -0.000000000028 -1455.43217554506 -0.000000000251 -1455.43217555 10 1.450382696979e+03 -7.529543723531e+03 2.566301466578e+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) PT117214.700S Wed Jul 7 20:19:10 2021 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 0.317796 -0.170937 -0.031309 0.124311 -0.121797 -0.118888 0.235994 -0.656275 -0.558645 0.376953 0.672899 -0.302125 -0.188203 -0.085009 -0.101686 -0.021315 -0.012066 -0.200483 -0.299449 -0.377576 -0.284930 -0.081361 -0.056797 0.184798 0.185835 0.194168 0.147313 0.137541 0.136314 0.137096 0.136908 0.141759 0.144117 0.128551 0.131409 0.135090 -0.00000 -101.56083 -24.69775 -19.16453 -14.41519 -14.34880 -14.31555 -10.27346 -10.26647 -10.25636 -10.25080 -10.25009 -10.24737 -10.22806 -10.21013 -10.20339 -10.20054 -10.19913 -10.19792 -10.19747 -10.19619 -10.19568 -10.19416 -10.19224 -9.47573 -7.24022 -7.23066 -7.23011 -1.23651 -1.10967 -1.09517 -0.92266 -0.90787 -0.88683 -0.86006 -0.84972 -0.79494 -0.78968 -0.77702 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0.84948 0.85164 0.86297 0.86639 0.86929 0.88017 0.88300 0.89351 0.89868 0.90138 0.90832 0.91815 0.92556 0.93077 0.93793 0.94161 0.94833 0.96001 0.96814 0.97877 0.98749 1.00051 1.00746 1.00964 1.01544 1.02458 1.02654 1.03269 1.03530 1.04264 1.04764 1.06177 1.07107 1.08129 1.09039 1.09820 1.10370 1.11057 1.11815 1.13663 1.14251 1.15326 1.16438 1.17705 1.20619 1.20901 1.22357 1.23497 1.24364 1.24986 1.27936 1.29690 1.29895 1.31372 1.32242 1.32536 1.33667 1.34601 1.35932 1.37295 1.38721 1.40780 1.42263 1.43440 1.44404 1.44935 1.46929 1.47205 1.48268 1.49359 1.50542 1.50676 1.51447 1.51948 1.52849 1.54126 1.54299 1.55777 1.56590 1.57579 1.58037 1.59217 1.59933 1.60503 1.62304 1.62408 1.63342 1.64753 1.65091 1.65738 1.67241 1.67945 1.68904 1.69419 1.69784 1.71451 1.72085 1.73703 1.73998 1.74279 1.76067 1.76471 1.77193 1.77997 1.78401 1.79483 1.80015 1.82191 1.82560 1.84019 1.84468 1.86740 1.87307 1.88296 1.89513 1.90014 1.90980 1.91913 1.92332 1.94013 1.94475 1.95310 1.95609 1.96058 1.96541 1.97422 1.98771 1.98966 2.00080 2.00914 2.01363 2.02660 2.04015 2.04510 2.05668 2.07578 2.08043 2.08765 2.09974 2.12720 2.15622 2.17700 2.18909 2.19741 2.21156 2.23827 2.28197 2.29271 2.30010 2.30880 2.31854 2.32879 2.33429 2.34198 2.35041 2.36806 2.38029 2.39035 2.40065 2.41290 2.43471 2.44001 2.45463 2.46103 2.46944 2.47921 2.50491 2.54403 2.56015 2.56999 2.59035 2.60046 2.61344 2.61882 2.62422 2.63714 2.65017 2.65994 2.67822 2.68375 2.69064 2.70423 2.71598 2.72405 2.72807 2.74259 2.75142 2.75399 2.76619 2.77845 2.78443 2.79228 2.79345 2.80616 2.81539 2.82006 2.83872 2.84162 2.85276 2.85436 2.86408 2.86495 2.88137 2.89378 2.90594 2.91453 2.92814 2.94006 2.94987 2.95472 2.96824 2.98561 2.99586 3.01925 3.04773 3.07362 3.08835 3.10320 3.11838 3.12889 3.13858 3.14525 3.16988 3.19261 3.20483 3.21787 3.23094 3.27535 3.29129 3.33980 3.36191 3.39218 3.40623 3.42328 3.51469 3.52626 3.53498 3.54471 3.56336 3.56730 3.60962 3.66925 3.67394 3.68591 3.69348 3.72549 3.78298 3.78973 3.81109 3.83916 3.84677 3.86245 3.87234 3.95009 3.95396 3.97709 3.98599 4.01733 4.02888 4.07373 4.11722 4.14519 4.14802 4.16253 4.19263 4.21047 4.28632 4.46133 4.61333 4.64934 4.80665 4.83182 4.83809 4.87081 5.07545 5.19380 5.43158 5.54110 5.62957 6.33365 6.43947 6.73340 9.85354 23.53915 23.62913 23.80431 23.85968 23.89143 23.91705 23.93235 23.93655 23.95044 23.97506 23.98613 24.04777 24.07238 24.09327 24.09516 24.17229 24.17865 26.03370 26.34631 26.79935 35.47154 35.53518 35.67463 49.95094 66.79321 215.85825 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 0.351755 -0.176142 -0.047021 0.141735 -0.148385 -0.124350 0.274316 -0.812677 -0.518319 0.471856 0.734883 -0.254987 -0.376788 0.187008 -0.157433 -0.014495 0.056168 -0.171662 -0.501141 -0.331369 -0.372149 -0.108184 -0.073757 0.186722 0.189048 0.192527 0.147877 0.141686 0.139687 0.139617 0.138754 0.143785 0.146664 0.130728 0.134005 0.140038 -0.00000 7.64145550e-01 2.56850859e-01 7.65861629e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9423 0.6528 1.9466 2.8263 -139.5036 -146.9977 -136.0519 1.4011 -10.7944 6.7153 1.3475 -6.1466 4.7992 1.4011 -10.7944 6.7153 89.9359 -9.6737 -24.6426 -3.4925 25.0796 19.9299 -4.5276 -2.6699 27.4911 0.1481 -4657.9414 -3279.1903 -1422.8569 11.0758 -235.2134 43.3815 117.5457 -35.9597 -3.3594 -1281.7798 -956.1415 -720.1376 34.4497 28.0193 19.8896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1455.4321755 5.787E-9 1.207E-5 -1.2832519,-0.8290988,2.1123507,3.1281351,-1.0461787,-9.6669338 C01 [X(C17H13Cl1F1N3O1)] -0.6743224 -0.3692285 -0.8033644 -0.000000034 -0.000001023 -0.000003317 -0.000011869 0.000010162 0.000010416 -0.000016412 -0.000001753 -0.000028005 -0.000017988 -0.000005379 0.000028248 0.000005877 0.000044981 0.000017397 0.000001024 -0.000026173 -0.000034927 0.000022892 0.000003378 0.000031485 0.000017990 0.000004231 0.000012613 0.000002888 0.000008217 -0.000022625 -0.000009950 -0.000002307 -0.000006558 0.000007251 0.000003836 0.000015418 0.000005152 0.000002058 -0.000007340 -0.000005539 0.000002410 0.000005709 -0.000025917 0.000003352 -0.000009951 -0.000008354 -0.000008901 -0.000000718 -0.000007396 0.000007146 0.000003821 -0.000001233 0.000000158 0.000003293 0.000025792 -0.000029675 0.000009792 0.000012025 0.000000600 0.000006186 0.000007033 -0.000000034 0.000008089 0.000028922 -0.000019618 -0.000020346 -0.000000350 0.000006769 -0.000012045 -0.000018370 0.000003480 -0.000015496 -0.000001797 -0.000001726 -0.000005462 -0.000000292 -0.000001163 0.000007621 -0.000004351 0.000000293 0.000000195 -0.000001234 -0.000000289 0.000000185 0.000003363 -0.000001910 0.000002154 -0.000001209 -0.000001254 0.000002823 -0.000001794 0.000000874 -0.000002064 0.000001022 -0.000000098 0.000003692 -0.000007085 -0.000000998 -0.000002946 -0.000002926 0.000001431 -0.000001739 0.000000891 -0.000000445 0.000002300 -0.000000054 0.000000628 0.000001603 0.000002035 -0.000001255 0.000000498 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:1.2766,-2.4603,1.134;-3.1749,3.1159,1.6906;.0199,-.3886,-2.6066;2.535,1.3662,-.4858;3.188,.4476,.272;3.2117,2.4744,1.2821;.5176,.2633,-1.4288;.4572,-1.2129,-1.5124;1.8431,.9729,-1.6985;-.4784,1.0135,-.6005;-.5961,-1.993,-.8004;-.3364,1.055,.7898;-1.5415,1.6833,-1.2072;-.3244,-2.6198,.4191;-1.8854,-2.1056,-1.3262;-1.2426,1.7668,1.5704;-2.458,2.3977,-.4386;2.5538,2.5642,.1417;-1.2963,-3.3465,1.0983;-2.8688,-2.8291,-.6584;-2.2857,2.4248,.9367;-2.5739,-3.4507,.5535;3.5772,1.1621,1.315;1.3946,-1.7368,-1.6875;1.6438,1.8768,-2.279;2.4975,.3236,-2.2805;.4782,.5198,1.2641;-1.6615,1.6269,-2.2826;-2.1005,-1.6096,-2.2641;-1.1533,1.8117,2.6482;-3.2944,2.9204,-.8852;2.082,3.446,-.2637;-1.0516,-3.8153,2.0428;-3.8632,-2.9057,-1.0822;-3.3346,-4.0146,1.0805;4.147,.7253,2.1208; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization epoxiconazole_RR CONF3 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:1.2766,-2.4603,1.134;-3.1749,3.1159,1.6906;.0199,-.3886,-2.6066;2.535,1.3662,-.4858;3.188,.4476,.272;3.2117,2.4744,1.2821;.5176,.2633,-1.4288;.4572,-1.2129,-1.5124;1.8431,.9729,-1.6985;-.4784,1.0135,-.6005;-.5961,-1.993,-.8004;-.3364,1.055,.7898;-1.5415,1.6833,-1.2072;-.3244,-2.6198,.4191;-1.8854,-2.1056,-1.3262;-1.2426,1.7668,1.5704;-2.458,2.3977,-.4386;2.5538,2.5642,.1417;-1.2963,-3.3465,1.0983;-2.8688,-2.8291,-.6584;-2.2857,2.4248,.9367;-2.5739,-3.4507,.5535;3.5772,1.1621,1.315;1.3946,-1.7368,-1.6875;1.6438,1.8768,-2.279;2.4975,.3236,-2.2805;.4782,.5198,1.2641;-1.6615,1.6269,-2.2826;-2.1005,-1.6096,-2.2641;-1.1533,1.8117,2.6482;-3.2944,2.9204,-.8852;2.082,3.446,-.2637;-1.0515,-3.8153,2.0428;-3.8632,-2.9057,-1.0822;-3.3346,-4.0146,1.0805;4.147,.7253,2.1208; Optimization epoxiconazole_RR CONF3 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_RR/gas/CONF3/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 1.7606 1.3552 1.4352 1.438 1.3581 1.4506 1.3526 1.3228 1.3197 1.3627 1.4798 1.5275 1.4969 1.4916 1.088 1.0926 1.0903 1.3982 1.3953 1.3977 1.3969 1.3918 1.0839 1.3932 1.0836 1.3908 1.3916 1.0826 1.3866 1.0825 1.3863 1.0827 1.0791 1.3928 1.0825 1.3936 1.0836 1.0838 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 36 120.825 109.486 129.3948 102.4782 102.7175 111.5294 116.8072 119.2627 120.2658 116.2525 116.633 114.555 121.5705 117.0191 115.68 113.0965 107.8664 108.7481 108.6571 109.7888 108.5763 119.8364 120.4595 119.7012 120.9111 120.9441 118.1412 120.4469 119.7886 119.7606 120.4988 119.4002 120.0889 119.3676 118.9803 121.6394 120.9016 118.2 120.8973 118.4396 121.7329 119.8267 118.3954 121.8854 119.718 110.337 122.9166 126.7461 119.2786 119.6304 121.0896 119.9719 119.8432 120.1847 118.7764 118.7061 122.5168 120.0658 119.5071 120.4268 114.9759 121.6979 123.3249 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -175.0031 -0.6718 75.5961 -164.2139 -46.6413 -97.4832 22.7068 140.2794 0.7807 -179.0017 174.4792 -5.3032 0.371 -179.2212 -0.5106 179.2614 0.0769 179.6616 156.9792 4.814 0.9119 -151.2533 -166.119 74.1436 -44.4651 -100.4424 139.8202 21.2116 56.5617 -63.1758 178.2156 145.8037 -34.8279 77.6082 -103.0234 -79.1509 100.2174 -167.8292 11.473 -99.5405 79.7617 52.9723 -127.7255 178.9475 -1.7718 -0.4257 178.855 -179.0703 2.1893 0.2989 -178.4415 1.0591 179.7509 -178.2623 0.4296 -179.738 -0.1122 -0.4169 179.2088 0.2391 179.9041 -179.0419 0.6231 0.009 -179.6098 178.7408 -0.8781 178.5262 -1.0423 -0.1706 -179.7391 0.15 -179.9643 -179.4656 0.4201 179.7608 0.0774 0.0893 -179.5941 -179.8846 -0.201 -0.2573 179.4264 -0.1096 -179.8907 179.4524 -0.3287 0.1196 179.8987 -179.7657 0.0134 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00235 0.00317 0.00328 0.00616 0.00818 0.01488 0.01509 0.01718 0.01744 0.01755 0.01763 0.02020 0.02081 0.02246 0.02280 0.02354 0.02484 0.02517 0.02546 0.02667 0.02713 0.02795 0.02949 0.03042 0.03268 0.03348 0.03696 0.04217 0.04657 0.05012 0.05796 0.07223 0.08280 0.09321 0.10403 0.10767 0.10847 0.10920 0.11034 0.11609 0.11612 0.11822 0.12099 0.12198 0.12321 0.12532 0.12932 0.13991 0.15808 0.16807 0.17402 0.18142 0.18598 0.18912 0.19325 0.19390 0.20181 0.21353 0.21706 0.22341 0.23385 0.23940 0.23998 0.25322 0.25808 0.27899 0.28828 0.29618 0.31176 0.31336 0.32221 0.33615 0.33997 0.34309 0.34995 0.35289 0.35656 0.35697 0.35802 0.35905 0.36089 0.36096 0.36155 0.36725 0.36810 0.37020 0.37261 0.37954 0.41171 0.41209 0.41938 0.42976 0.43861 0.46039 0.46443 0.46860 0.46975 0.47137 0.50654 0.50937 0.51431 0.60078 Angle between quadratic step and forces= 76.63 degrees. 1 2 0.00073905 0.00000022 0.00000013 0.00000001 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 3.32714 2.56092 2.71217 2.71748 2.56653 2.74117 2.55596 2.49978 2.49382 2.57506 2.79647 2.88649 2.82871 2.81876 2.05604 2.06467 2.06029 2.64217 2.63672 2.64135 2.63979 2.63008 2.04834 2.63276 2.04764 2.62819 2.62976 2.04581 2.62030 2.04554 2.61981 2.04596 2.03923 2.63192 2.04559 2.63353 2.04769 2.04802 2.03941 2.10879 1.91089 2.25837 1.78858 1.79276 1.94656 2.03867 2.08153 2.09903 2.02899 2.03563 1.99936 2.12181 2.04237 2.01900 1.97391 1.88262 1.89801 1.89642 1.91618 1.89501 2.09154 2.10241 2.08918 2.11030 2.11087 2.06195 2.10219 2.09071 2.09022 2.10310 2.08393 2.09595 2.08336 2.07660 2.12301 2.11013 2.06298 2.11006 2.06716 2.12464 2.09137 2.06639 2.12730 2.08947 1.92574 2.14530 2.21214 2.08180 2.08794 2.11341 2.09391 2.09166 2.09762 2.07304 2.07181 2.13832 2.09554 2.08579 2.10184 2.00671 2.12403 2.15243 -3.05438 -0.01172 1.31940 -2.86607 -0.81404 -1.70140 0.39631 2.44834 0.01363 -3.12417 3.04524 -0.09256 0.00648 -3.12800 -0.00891 3.12870 0.00134 3.13569 2.73980 0.08402 0.01591 -2.63987 -2.89932 1.29405 -0.77606 -1.75305 2.44032 0.37021 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0.2341319 0.1723854 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= 1.01D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 6.98D-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= 615 615 615 615 615 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43217554467 -1455.43217554472 -0.000000000046 -1455.43217554 2 1.450382696889e+03 -7.529543723454e+03 2.566301466591e+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= 830000000 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 82.61% of shell-pairs survive, threshold= 0.20 IRatSp=83. 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= 2.55D+02 5.92D+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= 7.51D+01 1.42D+00. 108 vectors produced by pass 2 Test12= 4.29D-14 1.00D-09 XBig12= 7.33D-01 5.70D-02. 108 vectors produced by pass 3 Test12= 4.29D-14 1.00D-09 XBig12= 3.99D-03 4.76D-03. 108 vectors produced by pass 4 Test12= 4.29D-14 1.00D-09 XBig12= 1.23D-05 2.87D-04. 108 vectors produced by pass 5 Test12= 4.29D-14 1.00D-09 XBig12= 2.17D-08 9.47D-06. 51 vectors produced by pass 6 Test12= 4.29D-14 1.00D-09 XBig12= 2.74D-11 2.98D-07. 3 vectors produced by pass 7 Test12= 4.29D-14 1.00D-09 XBig12= 3.32D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 702 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 217.39 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 224.306 13.137 220.340 5.020 15.366 207.521 316.935 25.207 357.282 14.226 34.619 378.852 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT121200.800S Wed Jul 7 22:25:36 2021 -101.56083 -24.69775 -19.16453 -14.41519 -14.34880 -14.31555 -10.27346 -10.26647 -10.25636 -10.25080 -10.25009 -10.24737 -10.22806 -10.21013 -10.20339 -10.20054 -10.19913 -10.19792 -10.19747 -10.19619 -10.19568 -10.19416 -10.19224 -9.47573 -7.24022 -7.23066 -7.23011 -1.23651 -1.10967 -1.09517 -0.92266 -0.90787 -0.88683 -0.86006 -0.84972 -0.79494 -0.78968 -0.77702 -0.75615 -0.75152 -0.69542 -0.66612 -0.64517 -0.64244 -0.62682 -0.62331 -0.60920 -0.59160 -0.56430 -0.55700 -0.54484 -0.52745 -0.51120 -0.51007 -0.49464 -0.48403 -0.47958 -0.47653 -0.46537 -0.45760 -0.45395 -0.44859 -0.44422 -0.44338 -0.43232 -0.42627 -0.41305 -0.41121 -0.39920 -0.38124 -0.37546 -0.37528 -0.36744 -0.34693 -0.34451 -0.33915 -0.32620 -0.31370 -0.30013 -0.29125 -0.28473 -0.27833 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24.09516 24.17229 24.17865 26.03370 26.34631 26.79935 35.47154 35.53518 35.67463 49.95094 66.79320 215.85825 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 0.351755 -0.176142 -0.047021 0.141735 -0.148385 -0.124350 0.274316 -0.812677 -0.518319 0.471856 0.734883 -0.254987 -0.376788 0.187008 -0.157433 -0.014495 0.056168 -0.171662 -0.501141 -0.331369 -0.372149 -0.108184 -0.073757 0.186722 0.189048 0.192527 0.147877 0.141686 0.139687 0.139617 0.138754 0.143785 0.146664 0.130728 0.134005 0.140038 -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 0.351755 -0.176142 -0.047021 0.141735 -0.148385 -0.124350 0.274316 -0.625955 -0.136743 0.471856 0.734883 -0.107111 -0.235102 0.187008 -0.017746 0.125121 0.194922 -0.027877 -0.354477 -0.200641 -0.372149 0.025821 0.066281 0.00000 7.64145517e-01 2.56850763e-01 7.65861686e-01 2.24305825e+02 1.31371517e+01 2.20340343e+02 5.02021162e+00 1.53661325e+01 2.07520791e+02 -3.5628 -2.6717 0.0015 0.0017 0.0028 1.0776 22.9191 26.7033 32.4019 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 22.9136 26.7018 32.4010 44.5966 57.3606 67.0168 88.1083 99.1607 143.1065 168.6124 200.7517 211.2916 241.5568 260.5196 332.9045 342.4011 374.4378 402.7370 418.3966 425.7973 428.9904 450.7994 460.6872 497.9826 532.3091 559.5207 584.2064 634.5671 646.8276 651.2350 669.5646 692.5633 709.3225 739.4565 744.4475 764.3337 772.1392 830.5038 834.8935 843.1460 854.2759 863.8134 878.5677 885.8286 902.0638 923.0960 966.8817 968.5537 972.4535 988.9123 1001.7263 1003.9371 1031.2397 1036.6424 1053.8087 1058.4776 1073.2861 1101.5451 1124.3768 1151.8391 1161.5536 1179.2774 1182.6120 1193.5256 1229.6676 1232.6027 1241.8385 1264.8625 1301.4910 1306.3875 1318.5599 1322.7344 1327.4564 1329.5415 1363.7319 1380.0783 1386.3013 1436.4837 1442.8698 1465.4082 1470.0169 1479.9720 1507.4712 1538.4973 1542.7072 1609.6820 1631.9260 1636.2184 1648.1475 3063.1203 3116.0118 3120.2439 3170.7686 3179.3553 3182.0587 3185.0853 3198.4227 3201.1894 3202.2355 3203.5270 3245.6445 3249.6664 8.7249 7.5541 7.1729 5.7404 5.2831 5.2724 7.6842 5.9207 5.6337 6.5195 5.5356 6.7795 8.8660 6.3725 6.8818 5.6526 3.0318 6.7460 4.0881 3.4756 6.0958 4.1718 5.2803 4.6234 3.6534 4.8689 3.3949 5.7297 5.9633 5.0656 4.0604 3.8339 5.6644 4.5215 4.1117 1.4539 3.4450 5.6451 1.2918 2.5240 1.4386 1.8642 3.7649 1.5537 1.3946 4.5710 1.3734 1.3647 5.9889 1.3444 1.4302 3.0229 2.7931 4.0814 4.2705 2.6079 2.3830 1.8273 1.3100 1.6979 1.9526 1.5030 1.3555 1.1208 1.6607 2.3358 3.1779 2.4940 1.6401 2.9863 5.7037 1.3080 7.2077 3.2061 1.9537 1.4860 2.8794 3.0520 3.6327 3.6348 2.1013 1.1495 2.6205 3.8238 2.7924 5.7636 7.2734 6.1760 5.8250 1.0601 1.0894 1.1044 1.0866 1.0903 1.0890 1.0912 1.0931 1.0949 1.0962 1.0946 1.0957 1.1015 0.0027 0.0032 0.0044 0.0067 0.0102 0.0140 0.0351 0.0343 0.0680 0.1092 0.1314 0.1783 0.3048 0.2548 0.4494 0.3904 0.2504 0.6447 0.4216 0.3713 0.6610 0.4995 0.6603 0.6755 0.6099 0.8981 0.6827 1.3594 1.4700 1.2658 1.0725 1.0835 1.6791 1.4567 1.3426 0.5004 1.2101 2.2940 0.5305 1.0572 0.6186 0.8196 1.7122 0.7183 0.6686 2.2949 0.7565 0.7543 3.3368 0.7746 0.8456 1.7951 1.7501 2.5842 2.7942 1.7215 1.6173 1.3064 0.9758 1.3272 1.5522 1.2315 1.1169 0.9406 1.4795 2.0909 2.8875 2.3509 1.6368 3.0028 5.8426 1.3484 7.4832 3.3392 2.1408 1.6676 3.2604 3.7105 4.4558 4.5989 2.6753 1.4835 3.5086 5.3325 3.9156 8.7988 11.4128 9.7419 9.3227 5.8604 6.2323 6.3351 6.4366 6.4937 6.4968 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF3/op #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_RR CONF3 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 2057.4703936769 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 -0.0430092474 0.000000 7.156766 0.000000 4.456818 6.399497 0.000000 4.341578 6.356193 3.728628 0.000000 3.584986 7.044087 4.361450 1.358148 0.000000 5.302565 6.431704 5.788451 2.193543 2.264718 0.000000 3.816036 5.612630 1.435220 2.485083 3.171428 4.415446 0.000000 3.038238 6.495327 1.438031 3.467417 3.660417 5.384488 1.479827 0.000000 4.486702 6.423263 2.449903 1.450566 2.442891 3.607212 1.527465 2.594774 0.000000 4.260930 4.115854 2.497664 3.036188 3.811086 4.392683 1.496891 2.581372 2.568375 0.000000 2.732634 6.241425 2.493184 4.602931 4.628812 6.228437 2.593477 1.491623 3.943662 3.015361 0.000000 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6.905707 4.151658 4.662670 1.079113 7.707557 8.002707 4.643346 8.361171 3.153490 5.418581 2.591466 3.740303 3.670048 4.625867 6.859562 4.649450 5.437608 0.000000 2.842972 7.257622 5.874291 6.790085 6.267528 7.636329 5.581154 4.657078 6.730735 5.534635 3.407637 5.079468 6.406002 2.143517 3.868911 5.605243 6.836427 7.570375 1.082480 3.401759 6.456387 2.160678 6.835808 4.921247 7.638253 6.958275 4.662523 6.978413 4.951264 5.660303 7.679356 8.238035 0.000000 5.614970 6.664966 4.872189 7.716362 7.924538 9.197267 5.417943 4.660092 6.927102 5.200830 3.403888 5.624073 5.144438 3.854697 2.147446 5.977960 5.524079 8.520315 3.396719 1.083591 5.914299 2.152863 8.812058 5.420021 7.391369 7.233490 6.007235 5.180053 2.486780 6.596447 5.857138 8.738394 4.300984 0.000000 4.866457 7.158320 6.164075 8.115373 7.944169 9.219640 6.279876 5.380588 7.707562 6.022059 3.888994 5.897026 6.396513 3.382982 3.396612 6.167738 6.647896 8.878942 2.145034 2.155563 6.525866 1.083764 8.638593 5.934247 8.413099 8.008165 5.927208 6.777650 4.300465 6.415693 7.208338 9.317046 2.485566 2.487280 0.000000 4.400059 7.714270 6.373495 3.131068 2.101145 2.153463 5.097605 5.529122 4.467258 5.374285 6.198309 4.688384 6.659716 5.837682 7.502314 5.516805 7.278257 3.136370 6.874222 8.341447 6.757977 8.066305 1.079210 5.304755 5.191300 4.717357 3.773125 7.344456 7.981838 5.436154 8.320352 4.165623 6.902728 9.359837 8.917577 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:1.0009,-2.5044,-1.2991;-.5131,4.4879,-1.4862;.4434,-.3671,2.5719;-2.6409,-1.1203,.6168;-2.3958,-2.177,-.2003;-4.0389,-.874,-1.0555;-.4511,-.2939,1.4519;.7306,-1.1843,1.424;-1.8204,-.8809,1.7888;-.4521,.9832,.671;1.9531,-.8353,.6438;-.6645,.9536,-.7106;-.2554,2.2056,1.3142;2.1848,-1.3946,-.616;2.891,.0704,1.1452;-.6897,2.1351,-1.4457;-.2754,3.3963,.5912;-3.6172,-.3526,.081;3.3168,-1.076,-1.3587;4.0285,.3994,.4142;-.4948,3.3337,-.7763;4.242,-.1749,-.8375;-3.261,-1.9856,-1.1825;.5519,-2.2475,1.5698;-2.3533,-.1776,2.4331;-1.6968,-1.8205,2.3278;-.7989,.0034,-1.2145;-.066,2.221,2.381;2.7059,.514,2.1152;-.851,2.1363,-2.5161;-.1193,4.3566,1.0662;-3.9716,.5544,.546;3.4616,-1.5252,-2.3328;4.7452,1.1036,.8199;5.1245,.0773,-1.4138;-3.3378,-2.6713,-2.0123; 0.2833778 0.2341319 0.1723854 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= 1.01D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 6.98D-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= 615 615 615 615 615 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43217554479 -1455.43217554467 0.000000000125 -1455.43217554 2 1.450382696921e+03 -7.529543724099e+03 2.566301467204e+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. PT1494.100S Wed Jul 7 22:27:13 2021 -101.56083 -24.69775 -19.16453 -14.41519 -14.34880 -14.31555 -10.27346 -10.26647 -10.25636 -10.25080 -10.25009 -10.24737 -10.22806 -10.21013 -10.20339 -10.20054 -10.19913 -10.19792 -10.19747 -10.19619 -10.19568 -10.19416 -10.19224 -9.47573 -7.24022 -7.23066 -7.23011 -1.23651 -1.10967 -1.09517 -0.92266 -0.90787 -0.88683 -0.86006 -0.84972 -0.79494 -0.78968 -0.77702 -0.75615 -0.75152 -0.69542 -0.66612 -0.64517 -0.64244 -0.62682 -0.62331 -0.60920 -0.59160 -0.56430 -0.55700 -0.54484 -0.52745 -0.51120 -0.51007 -0.49464 -0.48403 -0.47958 -0.47653 -0.46537 -0.45760 -0.45395 -0.44859 -0.44422 -0.44338 -0.43232 -0.42627 -0.41305 -0.41121 -0.39920 -0.38124 -0.37546 -0.37528 -0.36744 -0.34693 -0.34451 -0.33915 -0.32620 -0.31370 -0.30013 -0.29125 -0.28473 -0.27833 -0.27216 -0.26385 -0.25928 -0.04265 -0.03723 -0.03104 -0.02890 -0.02014 -0.00546 -0.00164 0.00654 0.01222 0.01483 0.02132 0.02409 0.02727 0.02949 0.03473 0.03590 0.04367 0.04577 0.05054 0.05214 0.05392 0.06433 0.06591 0.07033 0.07052 0.07764 0.07944 0.08068 0.08648 0.09192 0.09400 0.09796 0.10205 0.10755 0.11099 0.11361 0.11846 0.12141 0.12503 0.12705 0.12959 0.13384 0.13639 0.13942 0.14201 0.14640 0.14659 0.15060 0.15437 0.15810 0.16011 0.16085 0.16323 0.16675 0.16996 0.17216 0.17291 0.17808 0.18072 0.18537 0.18742 0.19022 0.19377 0.19591 0.19639 0.20340 0.20383 0.20549 0.20922 0.21107 0.21278 0.21599 0.21820 0.22058 0.22449 0.22736 0.22907 0.23099 0.23347 0.23834 0.24185 0.24406 0.24455 0.24576 0.24785 0.25111 0.25731 0.26217 0.26251 0.26618 0.26965 0.27098 0.27231 0.27586 0.28066 0.28185 0.28689 0.29254 0.29417 0.29730 0.29851 0.30507 0.31031 0.31450 0.31742 0.31957 0.32381 0.32952 0.33314 0.33847 0.33970 0.34390 0.34822 0.35009 0.35545 0.35930 0.36317 0.37194 0.37265 0.37464 0.38278 0.39013 0.39594 0.39906 0.40501 0.40988 0.42185 0.43330 0.43835 0.44653 0.45364 0.45751 0.46011 0.47349 0.48827 0.49133 0.50848 0.51880 0.52176 0.53092 0.53486 0.54061 0.54865 0.55435 0.56611 0.56647 0.57100 0.58233 0.59005 0.59521 0.59703 0.59958 0.60601 0.60922 0.61729 0.62202 0.62598 0.62936 0.64066 0.64352 0.65265 0.65778 0.66227 0.66315 0.66520 0.67335 0.67912 0.68341 0.68768 0.69329 0.69962 0.70519 0.70605 0.71045 0.71357 0.71762 0.72020 0.72203 0.72759 0.73506 0.73658 0.74454 0.75436 0.76088 0.76671 0.77240 0.78610 0.79007 0.79932 0.80455 0.81025 0.81539 0.82656 0.82962 0.83937 0.84647 0.84948 0.85164 0.86297 0.86639 0.86929 0.88017 0.88300 0.89351 0.89868 0.90138 0.90832 0.91815 0.92556 0.93077 0.93793 0.94161 0.94833 0.96001 0.96814 0.97877 0.98749 1.00051 1.00746 1.00964 1.01544 1.02458 1.02654 1.03269 1.03530 1.04264 1.04764 1.06177 1.07107 1.08129 1.09039 1.09820 1.10370 1.11057 1.11815 1.13663 1.14251 1.15326 1.16438 1.17705 1.20619 1.20901 1.22357 1.23497 1.24364 1.24986 1.27936 1.29690 1.29895 1.31372 1.32242 1.32536 1.33667 1.34601 1.35932 1.37295 1.38721 1.40780 1.42263 1.43440 1.44404 1.44935 1.46929 1.47205 1.48268 1.49359 1.50542 1.50676 1.51447 1.51948 1.52849 1.54126 1.54299 1.55777 1.56590 1.57579 1.58037 1.59217 1.59933 1.60503 1.62304 1.62408 1.63342 1.64753 1.65091 1.65738 1.67241 1.67945 1.68904 1.69419 1.69784 1.71451 1.72085 1.73703 1.73998 1.74279 1.76067 1.76471 1.77193 1.77997 1.78401 1.79483 1.80015 1.82191 1.82560 1.84019 1.84468 1.86740 1.87307 1.88296 1.89513 1.90014 1.90980 1.91913 1.92332 1.94013 1.94475 1.95310 1.95609 1.96058 1.96541 1.97422 1.98771 1.98966 2.00080 2.00914 2.01363 2.02660 2.04015 2.04510 2.05668 2.07578 2.08043 2.08765 2.09974 2.12720 2.15622 2.17700 2.18909 2.19741 2.21156 2.23827 2.28197 2.29271 2.30010 2.30880 2.31854 2.32879 2.33429 2.34198 2.35041 2.36806 2.38029 2.39035 2.40065 2.41290 2.43471 2.44001 2.45463 2.46103 2.46944 2.47921 2.50491 2.54403 2.56015 2.56999 2.59035 2.60046 2.61344 2.61882 2.62422 2.63714 2.65017 2.65994 2.67822 2.68375 2.69064 2.70423 2.71598 2.72405 2.72807 2.74259 2.75142 2.75399 2.76619 2.77845 2.78443 2.79228 2.79345 2.80616 2.81539 2.82006 2.83872 2.84162 2.85276 2.85436 2.86408 2.86495 2.88137 2.89378 2.90594 2.91453 2.92814 2.94006 2.94987 2.95472 2.96824 2.98561 2.99586 3.01925 3.04773 3.07362 3.08835 3.10320 3.11838 3.12889 3.13858 3.14525 3.16988 3.19261 3.20483 3.21787 3.23094 3.27535 3.29129 3.33980 3.36191 3.39218 3.40623 3.42328 3.51469 3.52626 3.53498 3.54471 3.56336 3.56730 3.60962 3.66925 3.67394 3.68591 3.69348 3.72549 3.78298 3.78973 3.81109 3.83916 3.84677 3.86245 3.87234 3.95009 3.95396 3.97709 3.98599 4.01733 4.02888 4.07373 4.11722 4.14519 4.14802 4.16253 4.19263 4.21047 4.28632 4.46133 4.61333 4.64934 4.80665 4.83182 4.83809 4.87081 5.07545 5.19380 5.43158 5.54110 5.62957 6.33365 6.43947 6.73340 9.85354 23.53915 23.62913 23.80431 23.85968 23.89143 23.91705 23.93235 23.93655 23.95044 23.97506 23.98613 24.04777 24.07238 24.09327 24.09516 24.17229 24.17865 26.03370 26.34631 26.79935 35.47154 35.53518 35.67463 49.95094 66.79320 215.85825 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 0.351755 -0.176142 -0.047021 0.141735 -0.148385 -0.124350 0.274316 -0.812677 -0.518319 0.471856 0.734883 -0.254987 -0.376788 0.187008 -0.157433 -0.014495 0.056168 -0.171662 -0.501141 -0.331369 -0.372149 -0.108184 -0.073757 0.186722 0.189048 0.192527 0.147877 0.141686 0.139687 0.139617 0.138754 0.143785 0.146664 0.130728 0.134005 0.140038 0.00000 1.9423 0.6528 1.9466 2.8263 -139.5036 -146.9977 -136.0519 1.4011 -10.7944 6.7153 1.3475 -6.1466 4.7992 1.4011 -10.7944 6.7153 89.9359 -9.6737 -24.6426 -3.4924 25.0796 19.9299 -4.5276 -2.6699 27.4911 0.1481 -4657.9415 -3279.1903 -1422.8569 11.0758 -235.2134 43.3815 117.5457 -35.9597 -3.3594 -1281.7798 -956.1415 -720.1376 34.4497 28.0193 19.8896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-07-07T00:00:00.000 0 Wavefunction epoxiconazole_RR CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4321755 RMSD=8.066e-10 Dipole=-0.6743223,-0.3692286,-0.8033644 Quadrupole=-1.2832522,-0.8290988,2.112351,3.1281349,-1.0461784,-9.6669336 PG=C01 [X(C17H13Cl1F1N3O1)] 0 1.2766483016 -2.460266788 1.1339955259 0 -3.1748903089 3.1158698554 1.6905960619 0 0.0199117367 -0.3885677736 -2.6065795197 0 2.5350233007 1.3662175945 -0.4858225678 0 3.1880427357 0.4475856533 0.2719679923 0 3.2116964719 2.4743901835 1.282141373 0 0.5175637352 0.2633498294 -1.4287836045 0 0.4571921891 -1.2128790495 -1.5123998181 0 1.8430634994 0.9728876217 -1.6985152528 0 -0.4784204972 1.013455928 -0.6005089374 0 -0.5960911464 -1.9929726861 -0.8003701597 0 -0.3363871711 1.0550123208 0.7898134827 0 -1.5414784843 1.6833181269 -1.207170862 0 -0.3243839584 -2.6197520649 0.4190558473 0 -1.8853695948 -2.1055668511 -1.3261644976 0 -1.2425736788 1.7667761248 1.5703663303 0 -2.4579615884 2.3977276613 -0.4386179438 0 2.5537648416 2.5642449594 0.141705694 0 -1.2963417404 -3.3464941258 1.0983264062 0 -2.8688494524 -2.8290764959 -0.6584275856 0 -2.2857252445 2.4248007233 0.9367205837 0 -2.5738517323 -3.4506943052 0.5534698122 0 3.5771588171 1.1620603801 1.3150338123 0 1.394555802 -1.7367710491 -1.687462322 0 1.6438427593 1.8768198011 -2.278976586 0 2.4975488292 0.3235926156 -2.2805213728 0 0.4781575619 0.5198089435 1.2641395151 0 -1.6614919901 1.6268907378 -2.2825866782 0 -2.1004596497 -1.6095880973 -2.2641143744 0 -1.153318548 1.8116678092 2.648201329 0 -3.294375336 2.9203992605 -0.8851728719 0 2.0819685413 3.4460263917 -0.2637011604 0 -1.0515502263 -3.8152506546 2.0428405705 0 -3.8631862119 -2.9057228243 -1.0822075474 0 -3.3345913982 -4.0146190476 1.0805445608 0 4.147002102 0.7253034139 2.1207727431 Gaussian 16 7-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:1.2766,-2.4603,1.134;-3.1749,3.1159,1.6906;.0199,-.3886,-2.6066;2.535,1.3662,-.4858;3.188,.4476,.272;3.2117,2.4744,1.2821;.5176,.2633,-1.4288;.4572,-1.2129,-1.5124;1.8431,.9729,-1.6985;-.4784,1.0135,-.6005;-.5961,-1.993,-.8004;-.3364,1.055,.7898;-1.5415,1.6833,-1.2072;-.3244,-2.6198,.4191;-1.8854,-2.1056,-1.3262;-1.2426,1.7668,1.5704;-2.458,2.3977,-.4386;2.5538,2.5642,.1417;-1.2963,-3.3465,1.0983;-2.8688,-2.8291,-.6584;-2.2857,2.4248,.9367;-2.5739,-3.4507,.5535;3.5772,1.1621,1.315;1.3946,-1.7368,-1.6875;1.6438,1.8768,-2.279;2.4975,.3236,-2.2805;.4782,.5198,1.2641;-1.6615,1.6269,-2.2826;-2.1005,-1.6096,-2.2641;-1.1533,1.8117,2.6482;-3.2944,2.9204,-.8852;2.082,3.446,-.2637;-1.0515,-3.8153,2.0428;-3.8632,-2.9057,-1.0822;-3.3346,-4.0146,1.0805;4.147,.7253,2.1208; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF3/op #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_RR CONF3 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 2057.4703936769 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 -0.0430092474 0.000000 7.156766 0.000000 4.456818 6.399497 0.000000 4.341578 6.356193 3.728628 0.000000 3.584986 7.044087 4.361450 1.358148 0.000000 5.302565 6.431704 5.788451 2.193543 2.264718 0.000000 3.816036 5.612630 1.435220 2.485083 3.171428 4.415446 0.000000 3.038238 6.495327 1.438031 3.467417 3.660417 5.384488 1.479827 0.000000 4.486702 6.423263 2.449903 1.450566 2.442891 3.607212 1.527465 2.594774 0.000000 4.260930 4.115854 2.497664 3.036188 3.811086 4.392683 1.496891 2.581372 2.568375 0.000000 2.732634 6.241425 2.493184 4.602931 4.628812 6.228437 2.593477 1.491623 3.943662 3.015361 0.000000 3.882980 3.621553 3.707608 3.157387 3.613687 3.853040 2.505621 3.327655 3.308856 1.398176 3.447658 0.000000 5.531021 3.621780 2.947710 4.151959 5.107177 5.423573 2.510991 3.532111 3.493030 1.395294 3.817638 2.415566 0.000000 1.760647 6.529897 3.775075 4.988283 4.665548 6.260916 3.526424 2.514095 4.699893 3.776697 1.397740 3.693440 4.758397 0.000000 4.022009 6.166612 2.866644 5.683250 5.900180 7.332077 3.375853 2.513796 4.849406 3.497769 1.396917 4.106820 3.806320 2.397260 0.000000 4.940121 2.359737 4.866853 4.319560 4.801715 4.519327 3.788572 4.612049 4.564757 2.421595 4.491552 1.391777 2.794821 4.627118 4.878331 0.000000 6.326178 2.358658 4.313161 5.098641 6.015426 5.925531 3.793382 4.763151 4.702800 2.420950 4.782852 2.795176 1.393196 5.519317 4.625501 2.431314 0.000000 5.278388 5.959936 4.763674 1.352558 2.213487 1.319675 3.450604 4.625835 2.534547 3.485682 5.619371 3.324275 4.400741 5.935865 6.608154 4.133910 5.047961 0.000000 2.721571 6.755877 4.920181 6.276825 5.931915 7.364706 4.765240 3.800406 6.027873 4.750179 2.434629 4.515523 5.538449 1.390778 2.786577 5.135294 6.058683 7.118657 0.000000 4.531440 6.399528 4.253977 6.843400 6.948964 8.298530 4.650198 3.795249 6.143194 4.525766 2.425829 4.857665 4.735477 2.771117 1.391607 5.360425 5.247535 7.689790 2.413853 0.000000 6.049240 1.355182 5.077990 5.136521 5.857765 5.508486 4.257453 5.172475 5.108759 2.760674 5.038757 2.387011 2.387461 5.437127 5.079878 1.386603 1.386346 4.906339 5.857716 5.521572 0.000000 4.017998 6.691343 5.107851 7.098125 6.962418 8.313252 5.223055 4.296843 6.644445 5.064695 2.805240 5.036219 5.524829 2.401799 2.411722 5.479815 5.933103 7.914638 1.392752 1.393602 5.895027 0.000000 4.294925 7.039076 5.517020 2.090648 1.322827 1.362664 4.206820 4.834140 3.482004 4.487662 5.643154 3.950083 5.730068 5.506988 6.891483 4.864226 6.405064 2.095270 6.642668 7.834204 6.009247 7.726087 0.000000 2.915128 7.472566 2.133559 3.517548 3.439095 5.463920 2.199207 1.088007 2.746549 3.500465 2.194367 4.114257 4.532989 2.858641 3.320310 5.462851 5.787537 4.815429 4.194372 4.519808 6.144061 4.869042 4.709773 0.000000 5.531142 6.364978 2.806503 2.066475 3.306748 3.936600 2.143506 3.397355 1.092574 2.840185 4.709445 3.743548 3.366375 5.601112 5.405793 4.812583 4.525822 2.675858 6.879961 6.718335 5.107103 7.361665 4.143127 3.670160 0.000000 4.571586 7.466134 2.598494 2.075913 2.647141 4.222381 2.156253 2.667173 1.090260 3.486366 4.138590 4.241830 4.394847 4.890225 5.101136 5.558834 5.679060 3.300131 6.267356 6.431854 6.135587 6.927904 3.846635 2.411102 1.772380 0.000000 3.087940 4.501795 4.002200 2.830101 2.886711 3.360498 2.705394 3.272891 3.293262 2.153054 3.424950 1.083933 3.397066 3.348893 4.380472 2.147002 3.879015 3.122134 4.257304 5.110162 3.372721 5.058133 3.165262 3.826734 3.969127 4.084246 0.000000 6.083630 4.504843 2.644648 4.572423 5.606648 6.097008 2.708599 3.625783 3.612585 2.146007 4.054067 3.394494 1.083562 5.207754 3.859547 3.878184 2.151459 4.952193 6.024821 4.894001 3.374947 5.887061 6.372001 4.583429 3.314772 4.358464 4.287540 0.000000 4.865764 6.254925 2.470657 5.788389 6.215459 7.581148 3.325616 2.695188 4.747679 3.504134 2.133695 4.420240 3.503259 3.372577 1.082593 5.180641 4.418011 6.698556 3.869038 2.157731 5.153248 3.398905 7.261383 3.544550 5.116157 4.987899 4.861293 3.266164 0.000000 5.142663 2.589344 5.816376 4.860494 5.133675 4.621545 4.670219 5.390012 5.345634 3.412733 5.165117 2.166451 3.876988 5.029285 5.628162 1.082456 3.402060 4.537770 5.387876 5.950912 2.141832 5.839372 4.957493 6.154759 5.666166 6.311538 2.499248 4.960348 6.060768 0.000000 7.343219 2.585937 4.989690 6.046226 7.033884 6.872055 4.678280 5.617087 5.554062 3.412780 5.606171 3.877492 2.169493 6.419902 5.238330 3.401530 1.082675 5.948283 6.870252 5.769658 2.140628 6.571125 7.426348 6.657250 5.236196 6.498984 4.961288 2.508433 4.883411 4.277633 0.000000 6.122613 5.618082 4.944216 2.140140 3.240523 2.147089 3.732855 5.089651 2.869178 3.547736 6.086274 3.560237 4.138435 6.561277 6.905707 4.151658 4.662670 1.079113 7.707557 8.002707 4.643346 8.361171 3.153490 5.418581 2.591466 3.740303 3.670048 4.625867 6.859562 4.649450 5.437608 0.000000 2.842972 7.257622 5.874291 6.790085 6.267528 7.636329 5.581154 4.657078 6.730735 5.534635 3.407637 5.079468 6.406002 2.143517 3.868911 5.605243 6.836427 7.570375 1.082480 3.401759 6.456387 2.160678 6.835808 4.921247 7.638253 6.958275 4.662523 6.978413 4.951264 5.660303 7.679356 8.238035 0.000000 5.614970 6.664966 4.872189 7.716362 7.924538 9.197267 5.417943 4.660092 6.927102 5.200830 3.403888 5.624073 5.144438 3.854697 2.147446 5.977960 5.524079 8.520315 3.396719 1.083591 5.914299 2.152863 8.812058 5.420021 7.391369 7.233490 6.007235 5.180053 2.486780 6.596447 5.857138 8.738394 4.300984 0.000000 4.866457 7.158320 6.164075 8.115373 7.944169 9.219640 6.279876 5.380588 7.707562 6.022059 3.888994 5.897026 6.396513 3.382982 3.396612 6.167738 6.647896 8.878942 2.145034 2.155563 6.525866 1.083764 8.638593 5.934247 8.413099 8.008165 5.927208 6.777650 4.300465 6.415693 7.208338 9.317046 2.485566 2.487280 0.000000 4.400059 7.714270 6.373495 3.131068 2.101145 2.153463 5.097605 5.529122 4.467258 5.374285 6.198309 4.688384 6.659716 5.837682 7.502314 5.516805 7.278257 3.136370 6.874222 8.341447 6.757977 8.066305 1.079210 5.304755 5.191300 4.717357 3.773125 7.344456 7.981838 5.436154 8.320352 4.165623 6.902728 9.359837 8.917577 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:1.0009,-2.5044,-1.2991;-.5131,4.4879,-1.4862;.4434,-.3671,2.5719;-2.6409,-1.1203,.6168;-2.3958,-2.177,-.2003;-4.0389,-.874,-1.0555;-.4511,-.2939,1.4519;.7306,-1.1843,1.424;-1.8204,-.8809,1.7888;-.4521,.9832,.671;1.9531,-.8353,.6438;-.6645,.9536,-.7106;-.2554,2.2056,1.3142;2.1848,-1.3946,-.616;2.891,.0704,1.1452;-.6897,2.1351,-1.4457;-.2754,3.3963,.5912;-3.6172,-.3526,.081;3.3168,-1.076,-1.3587;4.0285,.3994,.4142;-.4948,3.3337,-.7763;4.242,-.1749,-.8375;-3.261,-1.9856,-1.1825;.5519,-2.2475,1.5698;-2.3533,-.1776,2.4331;-1.6968,-1.8205,2.3278;-.7989,.0034,-1.2145;-.066,2.221,2.381;2.7059,.514,2.1152;-.851,2.1363,-2.5161;-.1193,4.3566,1.0662;-3.9716,.5544,.546;3.4616,-1.5252,-2.3328;4.7452,1.1036,.8199;5.1245,.0773,-1.4138;-3.3378,-2.6713,-2.0123; 0.2833778 0.2341319 0.1723854 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= 1.01D-06 NBF= 592 NBsUse= 590 1.00D-06 EigRej= 6.98D-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= 615 615 615 615 615 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43217554479 -1455.43217554473 0.000000000057 -1455.43217554 2 1.450382696921e+03 -7.529543724099e+03 2.566301467204e+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 5.0495 245.54 0.0077 0.000 83 87 0.35051 83 89 -0.13153 85 86 0.53004 85 88 -0.17796 85 89 0.15667 -1455.24660814 2 Singlet-A 5.1853 239.11 0.0064 0.000 81 88 -0.14089 81 89 -0.10829 82 87 0.11424 82 88 0.20972 82 89 0.16631 84 86 0.56978 84 88 0.13180 84 89 -0.10943 3 Singlet-A 5.4499 227.50 0.0064 0.000 83 87 -0.13757 85 86 0.38511 85 87 -0.32782 85 88 0.29822 85 89 -0.33022 4 Singlet-A 5.5181 224.69 0.0024 0.000 83 87 0.14470 84 86 0.20724 84 87 0.56072 84 88 -0.20925 85 87 -0.10928 85 88 -0.20666 5 Singlet-A 5.5479 223.48 0.0090 0.000 83 86 -0.26711 84 87 0.25034 85 87 0.42493 85 88 0.38807 6 Singlet-A 5.6123 220.91 0.0139 0.000 83 86 0.42011 85 87 -0.14490 85 88 0.32008 85 89 0.41667 7 Singlet-A 5.6679 218.75 0.0047 0.000 84 86 0.22171 84 87 -0.25720 84 88 -0.40535 84 89 0.41486 8 Singlet-A 5.7601 215.25 0.0330 0.000 82 86 -0.10114 83 86 0.38534 83 87 -0.20968 83 88 0.28929 83 89 -0.21582 85 87 0.27056 85 89 -0.22399 9 Singlet-A 5.8170 213.14 0.0013 0.000 82 86 0.56981 84 88 -0.21733 84 89 -0.30288 10 Singlet-A 5.8976 210.23 0.0072 0.000 81 86 -0.15159 82 86 -0.10669 83 87 0.23061 83 88 0.46812 83 89 0.35335 84 88 -0.14774 84 89 -0.11160 85 88 0.10602 PT59297.200S Wed Jul 7 23:29:08 2021 -101.56083 -24.69775 -19.16453 -14.41519 -14.34880 -14.31555 -10.27346 -10.26647 -10.25636 -10.25080 -10.25009 -10.24737 -10.22806 -10.21013 -10.20339 -10.20054 -10.19913 -10.19792 -10.19747 -10.19619 -10.19568 -10.19416 -10.19224 -9.47573 -7.24022 -7.23066 -7.23011 -1.23651 -1.10967 -1.09517 -0.92266 -0.90787 -0.88683 -0.86006 -0.84972 -0.79494 -0.78968 -0.77702 -0.75615 -0.75152 -0.69542 -0.66612 -0.64517 -0.64244 -0.62682 -0.62331 -0.60920 -0.59160 -0.56430 -0.55700 -0.54484 -0.52745 -0.51120 -0.51007 -0.49464 -0.48403 -0.47958 -0.47653 -0.46537 -0.45760 -0.45395 -0.44859 -0.44422 -0.44338 -0.43232 -0.42627 -0.41305 -0.41121 -0.39920 -0.38124 -0.37546 -0.37528 -0.36744 -0.34693 -0.34451 -0.33915 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0.35545 0.35930 0.36317 0.37194 0.37265 0.37464 0.38278 0.39013 0.39594 0.39906 0.40501 0.40988 0.42185 0.43330 0.43835 0.44653 0.45364 0.45751 0.46011 0.47349 0.48827 0.49133 0.50848 0.51880 0.52176 0.53092 0.53486 0.54061 0.54865 0.55435 0.56611 0.56647 0.57100 0.58233 0.59005 0.59521 0.59703 0.59958 0.60601 0.60922 0.61729 0.62202 0.62598 0.62936 0.64066 0.64352 0.65265 0.65778 0.66227 0.66315 0.66520 0.67335 0.67912 0.68341 0.68768 0.69329 0.69962 0.70519 0.70605 0.71045 0.71357 0.71762 0.72020 0.72203 0.72759 0.73506 0.73658 0.74454 0.75436 0.76088 0.76671 0.77240 0.78610 0.79007 0.79932 0.80455 0.81025 0.81539 0.82656 0.82962 0.83937 0.84647 0.84948 0.85164 0.86297 0.86639 0.86929 0.88017 0.88300 0.89351 0.89868 0.90138 0.90832 0.91815 0.92556 0.93077 0.93793 0.94161 0.94833 0.96001 0.96814 0.97877 0.98749 1.00051 1.00746 1.00964 1.01544 1.02458 1.02654 1.03269 1.03530 1.04264 1.04764 1.06177 1.07107 1.08129 1.09039 1.09820 1.10370 1.11057 1.11815 1.13663 1.14251 1.15326 1.16438 1.17705 1.20619 1.20901 1.22357 1.23497 1.24364 1.24986 1.27936 1.29690 1.29895 1.31372 1.32242 1.32536 1.33667 1.34601 1.35932 1.37295 1.38721 1.40780 1.42263 1.43440 1.44404 1.44935 1.46929 1.47205 1.48268 1.49359 1.50542 1.50676 1.51447 1.51948 1.52849 1.54126 1.54299 1.55777 1.56590 1.57579 1.58037 1.59217 1.59933 1.60503 1.62304 1.62408 1.63342 1.64753 1.65091 1.65738 1.67241 1.67945 1.68904 1.69419 1.69784 1.71451 1.72085 1.73703 1.73998 1.74279 1.76067 1.76471 1.77193 1.77997 1.78401 1.79483 1.80015 1.82191 1.82560 1.84019 1.84468 1.86740 1.87307 1.88296 1.89513 1.90014 1.90980 1.91913 1.92332 1.94013 1.94475 1.95310 1.95609 1.96058 1.96541 1.97422 1.98771 1.98966 2.00080 2.00914 2.01363 2.02660 2.04015 2.04510 2.05668 2.07578 2.08043 2.08765 2.09974 2.12720 2.15622 2.17700 2.18909 2.19741 2.21156 2.23827 2.28197 2.29271 2.30010 2.30880 2.31854 2.32879 2.33429 2.34198 2.35041 2.36806 2.38029 2.39035 2.40065 2.41290 2.43471 2.44001 2.45463 2.46103 2.46944 2.47921 2.50491 2.54403 2.56015 2.56999 2.59035 2.60046 2.61344 2.61882 2.62422 2.63714 2.65017 2.65994 2.67822 2.68375 2.69064 2.70423 2.71598 2.72405 2.72807 2.74259 2.75142 2.75399 2.76619 2.77845 2.78443 2.79228 2.79345 2.80616 2.81539 2.82006 2.83872 2.84162 2.85276 2.85436 2.86408 2.86495 2.88137 2.89378 2.90594 2.91453 2.92814 2.94006 2.94987 2.95472 2.96824 2.98561 2.99586 3.01925 3.04773 3.07362 3.08835 3.10320 3.11838 3.12889 3.13858 3.14525 3.16988 3.19261 3.20483 3.21787 3.23094 3.27535 3.29129 3.33980 3.36191 3.39218 3.40623 3.42328 3.51469 3.52626 3.53498 3.54471 3.56336 3.56730 3.60962 3.66925 3.67394 3.68591 3.69348 3.72549 3.78298 3.78973 3.81109 3.83916 3.84677 3.86245 3.87234 3.95009 3.95396 3.97709 3.98599 4.01733 4.02888 4.07373 4.11722 4.14519 4.14802 4.16253 4.19263 4.21047 4.28632 4.46133 4.61333 4.64934 4.80665 4.83182 4.83809 4.87081 5.07545 5.19380 5.43158 5.54110 5.62957 6.33365 6.43947 6.73340 9.85354 23.53915 23.62913 23.80431 23.85968 23.89143 23.91705 23.93235 23.93655 23.95044 23.97506 23.98613 24.04777 24.07238 24.09327 24.09516 24.17229 24.17865 26.03370 26.34631 26.79935 35.47154 35.53518 35.67463 49.95094 66.79320 215.85825 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 0.351755 -0.176142 -0.047021 0.141735 -0.148385 -0.124350 0.274316 -0.812677 -0.518319 0.471856 0.734883 -0.254987 -0.376788 0.187008 -0.157433 -0.014495 0.056168 -0.171662 -0.501141 -0.331369 -0.372149 -0.108184 -0.073757 0.186722 0.189048 0.192527 0.147877 0.141686 0.139687 0.139617 0.138754 0.143785 0.146664 0.130728 0.134005 0.140038 -0.00000 1.9423 0.6528 1.9466 2.8263 -139.5036 -146.9977 -136.0519 1.4011 -10.7944 6.7153 1.3475 -6.1466 4.7992 1.4011 -10.7944 6.7153 89.9359 -9.6737 -24.6426 -3.4924 25.0796 19.9299 -4.5276 -2.6699 27.4911 0.1481 -4657.9415 -3279.1903 -1422.8569 11.0758 -235.2134 43.3815 117.5457 -35.9597 -3.3594 -1281.7798 -956.1415 -720.1376 34.4497 28.0193 19.8896 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-07-07T00:00:00.000 0 Electronic spectrum epoxiconazole_RR CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.4321755 RMSD=7.694e-10 PG=C01 [X(C17H13Cl1F1N3O1)] 0 1.2766483016 -2.460266788 1.1339955259 0 -3.1748903089 3.1158698554 1.6905960619 0 0.0199117367 -0.3885677736 -2.6065795197 0 2.5350233007 1.3662175945 -0.4858225678 0 3.1880427357 0.4475856533 0.2719679923 0 3.2116964719 2.4743901835 1.282141373 0 0.5175637352 0.2633498294 -1.4287836045 0 0.4571921891 -1.2128790495 -1.5123998181 0 1.8430634994 0.9728876217 -1.6985152528 0 -0.4784204972 1.013455928 -0.6005089374 0 -0.5960911464 -1.9929726861 -0.8003701597 0 -0.3363871711 1.0550123208 0.7898134827 0 -1.5414784843 1.6833181269 -1.207170862 0 -0.3243839584 -2.6197520649 0.4190558473 0 -1.8853695948 -2.1055668511 -1.3261644976 0 -1.2425736788 1.7667761248 1.5703663303 0 -2.4579615884 2.3977276613 -0.4386179438 0 2.5537648416 2.5642449594 0.141705694 0 -1.2963417404 -3.3464941258 1.0983264062 0 -2.8688494524 -2.8290764959 -0.6584275856 0 -2.2857252445 2.4248007233 0.9367205837 0 -2.5738517323 -3.4506943052 0.5534698122 0 3.5771588171 1.1620603801 1.3150338123 0 1.394555802 -1.7367710491 -1.687462322 0 1.6438427593 1.8768198011 -2.278976586 0 2.4975488292 0.3235926156 -2.2805213728 0 0.4781575619 0.5198089435 1.2641395151 0 -1.6614919901 1.6268907378 -2.2825866782 0 -2.1004596497 -1.6095880973 -2.2641143744 0 -1.153318548 1.8116678092 2.648201329 0 -3.294375336 2.9203992605 -0.8851728719 0 2.0819685413 3.4460263917 -0.2637011604 0 -1.0515502263 -3.8152506546 2.0428405705 0 -3.8631862119 -2.9057228243 -1.0822075474 0 -3.3345913982 -4.0146190476 1.0805445608 0 4.147002102 0.7253034139 2.1207727431 Gaussian 16 7-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:1.2766,-2.4603,1.134;-3.1749,3.1159,1.6906;.0199,-.3886,-2.6066;2.535,1.3662,-.4858;3.188,.4476,.272;3.2117,2.4744,1.2821;.5176,.2633,-1.4288;.4572,-1.2129,-1.5124;1.8431,.9729,-1.6985;-.4784,1.0135,-.6005;-.5961,-1.993,-.8004;-.3364,1.055,.7898;-1.5415,1.6833,-1.2072;-.3244,-2.6198,.4191;-1.8854,-2.1056,-1.3262;-1.2426,1.7668,1.5704;-2.458,2.3977,-.4386;2.5538,2.5642,.1417;-1.2963,-3.3465,1.0983;-2.8688,-2.8291,-.6584;-2.2857,2.4248,.9367;-2.5739,-3.4507,.5535;3.5772,1.1621,1.315;1.3946,-1.7368,-1.6875;1.6438,1.8768,-2.279;2.4975,.3236,-2.2805;.4782,.5198,1.2641;-1.6615,1.6269,-2.2826;-2.1005,-1.6096,-2.2641;-1.1533,1.8117,2.6482;-3.2944,2.9204,-.8852;2.082,3.446,-.2637;-1.0515,-3.8153,2.0428;-3.8632,-2.9057,-1.0822;-3.3346,-4.0146,1.0805;4.147,.7253,2.1208; oldchk=/home/paulapla/almacen/ADAMA/censo_results/epoxiconazole_RR/gas/CONF3/op #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_RR CONF3 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 2057.4703936769 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 -0.0430092474 0.000000 7.156766 0.000000 4.456818 6.399497 0.000000 4.341578 6.356193 3.728628 0.000000 3.584986 7.044087 4.361450 1.358148 0.000000 5.302565 6.431704 5.788451 2.193543 2.264718 0.000000 3.816036 5.612630 1.435220 2.485083 3.171428 4.415446 0.000000 3.038238 6.495327 1.438031 3.467417 3.660417 5.384488 1.479827 0.000000 4.486702 6.423263 2.449903 1.450566 2.442891 3.607212 1.527465 2.594774 0.000000 4.260930 4.115854 2.497664 3.036188 3.811086 4.392683 1.496891 2.581372 2.568375 0.000000 2.732634 6.241425 2.493184 4.602931 4.628812 6.228437 2.593477 1.491623 3.943662 3.015361 0.000000 3.882980 3.621553 3.707608 3.157387 3.613687 3.853040 2.505621 3.327655 3.308856 1.398176 3.447658 0.000000 5.531021 3.621780 2.947710 4.151959 5.107177 5.423573 2.510991 3.532111 3.493030 1.395294 3.817638 2.415566 0.000000 1.760647 6.529897 3.775075 4.988283 4.665548 6.260916 3.526424 2.514095 4.699893 3.776697 1.397740 3.693440 4.758397 0.000000 4.022009 6.166612 2.866644 5.683250 5.900180 7.332077 3.375853 2.513796 4.849406 3.497769 1.396917 4.106820 3.806320 2.397260 0.000000 4.940121 2.359737 4.866853 4.319560 4.801715 4.519327 3.788572 4.612049 4.564757 2.421595 4.491552 1.391777 2.794821 4.627118 4.878331 0.000000 6.326178 2.358658 4.313161 5.098641 6.015426 5.925531 3.793382 4.763151 4.702800 2.420950 4.782852 2.795176 1.393196 5.519317 4.625501 2.431314 0.000000 5.278388 5.959936 4.763674 1.352558 2.213487 1.319675 3.450604 4.625835 2.534547 3.485682 5.619371 3.324275 4.400741 5.935865 6.608154 4.133910 5.047961 0.000000 2.721571 6.755877 4.920181 6.276825 5.931915 7.364706 4.765240 3.800406 6.027873 4.750179 2.434629 4.515523 5.538449 1.390778 2.786577 5.135294 6.058683 7.118657 0.000000 4.531440 6.399528 4.253977 6.843400 6.948964 8.298530 4.650198 3.795249 6.143194 4.525766 2.425829 4.857665 4.735477 2.771117 1.391607 5.360425 5.247535 7.689790 2.413853 0.000000 6.049240 1.355182 5.077990 5.136521 5.857765 5.508486 4.257453 5.172475 5.108759 2.760674 5.038757 2.387011 2.387461 5.437127 5.079878 1.386603 1.386346 4.906339 5.857716 5.521572 0.000000 4.017998 6.691343 5.107851 7.098125 6.962418 8.313252 5.223055 4.296843 6.644445 5.064695 2.805240 5.036219 5.524829 2.401799 2.411722 5.479815 5.933103 7.914638 1.392752 1.393602 5.895027 0.000000 4.294925 7.039076 5.517020 2.090648 1.322827 1.362664 4.206820 4.834140 3.482004 4.487662 5.643154 3.950083 5.730068 5.506988 6.891483 4.864226 6.405064 2.095270 6.642668 7.834204 6.009247 7.726087 0.000000 2.915128 7.472566 2.133559 3.517548 3.439095 5.463920 2.199207 1.088007 2.746549 3.500465 2.194367 4.114257 4.532989 2.858641 3.320310 5.462851 5.787537 4.815429 4.194372 4.519808 6.144061 4.869042 4.709773 0.000000 5.531142 6.364978 2.806503 2.066475 3.306748 3.936600 2.143506 3.397355 1.092574 2.840185 4.709445 3.743548 3.366375 5.601112 5.405793 4.812583 4.525822 2.675858 6.879961 6.718335 5.107103 7.361665 4.143127 3.670160 0.000000 4.571586 7.466134 2.598494 2.075913 2.647141 4.222381 2.156253 2.667173 1.090260 3.486366 4.138590 4.241830 4.394847 4.890225 5.101136 5.558834 5.679060 3.300131 6.267356 6.431854 6.135587 6.927904 3.846635 2.411102 1.772380 0.000000 3.087940 4.501795 4.002200 2.830101 2.886711 3.360498 2.705394 3.272891 3.293262 2.153054 3.424950 1.083933 3.397066 3.348893 4.380472 2.147002 3.879015 3.122134 4.257304 5.110162 3.372721 5.058133 3.165262 3.826734 3.969127 4.084246 0.000000 6.083630 4.504843 2.644648 4.572423 5.606648 6.097008 2.708599 3.625783 3.612585 2.146007 4.054067 3.394494 1.083562 5.207754 3.859547 3.878184 2.151459 4.952193 6.024821 4.894001 3.374947 5.887061 6.372001 4.583429 3.314772 4.358464 4.287540 0.000000 4.865764 6.254925 2.470657 5.788389 6.215459 7.581148 3.325616 2.695188 4.747679 3.504134 2.133695 4.420240 3.503259 3.372577 1.082593 5.180641 4.418011 6.698556 3.869038 2.157731 5.153248 3.398905 7.261383 3.544550 5.116157 4.987899 4.861293 3.266164 0.000000 5.142663 2.589344 5.816376 4.860494 5.133675 4.621545 4.670219 5.390012 5.345634 3.412733 5.165117 2.166451 3.876988 5.029285 5.628162 1.082456 3.402060 4.537770 5.387876 5.950912 2.141832 5.839372 4.957493 6.154759 5.666166 6.311538 2.499248 4.960348 6.060768 0.000000 7.343219 2.585937 4.989690 6.046226 7.033884 6.872055 4.678280 5.617087 5.554062 3.412780 5.606171 3.877492 2.169493 6.419902 5.238330 3.401530 1.082675 5.948283 6.870252 5.769658 2.140628 6.571125 7.426348 6.657250 5.236196 6.498984 4.961288 2.508433 4.883411 4.277633 0.000000 6.122613 5.618082 4.944216 2.140140 3.240523 2.147089 3.732855 5.089651 2.869178 3.547736 6.086274 3.560237 4.138435 6.561277 6.905707 4.151658 4.662670 1.079113 7.707557 8.002707 4.643346 8.361171 3.153490 5.418581 2.591466 3.740303 3.670048 4.625867 6.859562 4.649450 5.437608 0.000000 2.842972 7.257622 5.874291 6.790085 6.267528 7.636329 5.581154 4.657078 6.730735 5.534635 3.407637 5.079468 6.406002 2.143517 3.868911 5.605243 6.836427 7.570375 1.082480 3.401759 6.456387 2.160678 6.835808 4.921247 7.638253 6.958275 4.662523 6.978413 4.951264 5.660303 7.679356 8.238035 0.000000 5.614970 6.664966 4.872189 7.716362 7.924538 9.197267 5.417943 4.660092 6.927102 5.200830 3.403888 5.624073 5.144438 3.854697 2.147446 5.977960 5.524079 8.520315 3.396719 1.083591 5.914299 2.152863 8.812058 5.420021 7.391369 7.233490 6.007235 5.180053 2.486780 6.596447 5.857138 8.738394 4.300984 0.000000 4.866457 7.158320 6.164075 8.115373 7.944169 9.219640 6.279876 5.380588 7.707562 6.022059 3.888994 5.897026 6.396513 3.382982 3.396612 6.167738 6.647896 8.878942 2.145034 2.155563 6.525866 1.083764 8.638593 5.934247 8.413099 8.008165 5.927208 6.777650 4.300465 6.415693 7.208338 9.317046 2.485566 2.487280 0.000000 4.400059 7.714270 6.373495 3.131068 2.101145 2.153463 5.097605 5.529122 4.467258 5.374285 6.198309 4.688384 6.659716 5.837682 7.502314 5.516805 7.278257 3.136370 6.874222 8.341447 6.757977 8.066305 1.079210 5.304755 5.191300 4.717357 3.773125 7.344456 7.981838 5.436154 8.320352 4.165623 6.902728 9.359837 8.917577 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:1.0009,-2.5044,-1.2991;-.5131,4.4879,-1.4862;.4434,-.3671,2.5719;-2.6409,-1.1203,.6168;-2.3958,-2.177,-.2003;-4.0389,-.874,-1.0555;-.4511,-.2939,1.4519;.7306,-1.1843,1.424;-1.8204,-.8809,1.7888;-.4521,.9832,.671;1.9531,-.8353,.6438;-.6645,.9536,-.7106;-.2554,2.2056,1.3142;2.1848,-1.3946,-.616;2.891,.0704,1.1452;-.6897,2.1351,-1.4457;-.2754,3.3963,.5912;-3.6172,-.3526,.081;3.3168,-1.076,-1.3587;4.0285,.3994,.4142;-.4948,3.3337,-.7763;4.242,-.1749,-.8375;-3.261,-1.9856,-1.1825;.5519,-2.2475,1.5698;-2.3533,-.1776,2.4331;-1.6968,-1.8205,2.3278;-.7989,.0034,-1.2145;-.066,2.221,2.381;2.7059,.514,2.1152;-.851,2.1363,-2.5161;-.1193,4.3566,1.0662;-3.9716,.5544,.546;3.4616,-1.5252,-2.3328;4.7452,1.1036,.8199;5.1245,.0773,-1.4138;-3.3378,-2.6713,-2.0123; 0.2833778 0.2341319 0.1723854 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= 1.08D-06 NBF= 1022 NBsUse= 1017 1.00D-06 EigRej= 9.33D-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= 1157 1157 1157 1157 1157 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1455.43604419673 -1455.50674373331 -0.070699536589 -1455.50653300948 0.000210723831 -1455.50717025688 -0.000637247401 -1455.50722458124 -0.000054324350 -1455.50723350143 -0.000008920196 -1455.50723467692 -0.000001175493 -1455.50723478389 -0.000000106969 -1455.50723479975 -0.000000015855 -1455.50723480019 -0.000000000438 -1455.50723480050 -0.000000000315 -1455.50723480047 0.000000000027 -1455.50723480 12 1.450016189429e+03 -7.529663076914e+03 2.566712268255e+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. 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1.06360 1.06469 1.07447 1.07754 1.08254 1.08579 1.08841 1.09384 1.09726 1.09994 1.10758 1.12518 1.12802 1.13084 1.13800 1.14620 1.14859 1.14964 1.16348 1.16816 1.16947 1.17653 1.18046 1.18197 1.18487 1.19363 1.19631 1.19797 1.20183 1.20789 1.20955 1.21084 1.21705 1.22226 1.22495 1.23033 1.23291 1.23453 1.23855 1.24969 1.25006 1.25870 1.26124 1.26444 1.27285 1.27548 1.27912 1.28309 1.29048 1.29322 1.29846 1.30526 1.30749 1.31118 1.31507 1.32411 1.32684 1.32887 1.33286 1.33500 1.34576 1.35321 1.35629 1.36007 1.36409 1.36887 1.37084 1.37815 1.38433 1.38684 1.38760 1.39036 1.39443 1.40303 1.40518 1.41018 1.41422 1.41937 1.42473 1.42921 1.43440 1.43822 1.44777 1.45685 1.46527 1.46828 1.47016 1.48048 1.48549 1.48985 1.49226 1.49476 1.50817 1.51242 1.51826 1.52059 1.53123 1.53511 1.54039 1.54879 1.55441 1.55873 1.56327 1.57238 1.58300 1.59194 1.59557 1.59974 1.60748 1.62014 1.62149 1.63536 1.63909 1.65444 1.65821 1.66589 1.67492 1.68629 1.69374 1.69852 1.70391 1.71205 1.71606 1.71841 1.73577 1.73791 1.74406 1.75704 1.77310 1.77919 1.78220 1.79460 1.80074 1.80756 1.81724 1.82492 1.83970 1.84332 1.85751 1.86767 1.87603 1.88020 1.89776 1.90346 1.90887 1.91560 1.92222 1.93667 1.93969 1.94746 1.95455 1.96287 1.96925 1.97763 1.99073 2.00705 2.00912 2.01998 2.02328 2.03284 2.03911 2.04453 2.04858 2.05846 2.07097 2.07954 2.08772 2.09193 2.10408 2.11418 2.12713 2.13996 2.14874 2.15757 2.15799 2.16663 2.17154 2.18586 2.19702 2.20739 2.21916 2.23320 2.23933 2.24137 2.25218 2.26556 2.28858 2.29794 2.30453 2.31302 2.32873 2.34706 2.35199 2.36335 2.36834 2.37811 2.39573 2.40104 2.40527 2.41234 2.42124 2.43883 2.44339 2.44996 2.46489 2.47900 2.48479 2.49649 2.50653 2.51492 2.52836 2.53601 2.54971 2.56690 2.57021 2.57500 2.59312 2.60887 2.61223 2.63024 2.64226 2.65490 2.66557 2.67599 2.68444 2.69553 2.71634 2.71790 2.73062 2.75224 2.75482 2.76513 2.77715 2.79041 2.79571 2.80158 2.81278 2.82242 2.82998 2.83258 2.83878 2.84803 2.85433 2.85844 2.86484 2.87209 2.87680 2.88072 2.88844 2.89019 2.89910 2.90355 2.91091 2.91769 2.92162 2.93190 2.93948 2.94433 2.94906 2.96463 2.96531 2.97046 2.99018 2.99910 3.00494 3.01366 3.02199 3.03651 3.04681 3.05020 3.06330 3.06790 3.07595 3.08121 3.10243 3.10456 3.11360 3.13052 3.13449 3.14545 3.15040 3.15894 3.17049 3.18945 3.19717 3.20159 3.20848 3.21915 3.22243 3.22588 3.23369 3.24253 3.25119 3.25543 3.26582 3.27119 3.27461 3.28052 3.28993 3.29575 3.30285 3.30859 3.31537 3.32306 3.33067 3.33224 3.35215 3.36468 3.36582 3.37544 3.38542 3.39185 3.39544 3.40451 3.40818 3.41373 3.43075 3.44412 3.44633 3.45482 3.45838 3.47092 3.47792 3.48427 3.49595 3.50070 3.51087 3.51514 3.52366 3.53578 3.54468 3.55165 3.56810 3.59082 3.59636 3.59950 3.61039 3.61885 3.63154 3.63881 3.64047 3.64809 3.66747 3.67455 3.68158 3.69204 3.69952 3.71101 3.72188 3.72753 3.73158 3.74146 3.75156 3.76518 3.77815 3.78824 3.79386 3.80471 3.83041 3.83467 3.84453 3.86094 3.86249 3.88125 3.89360 3.89828 3.91243 3.92363 3.94032 3.95680 3.97706 3.98573 4.00079 4.02066 4.02972 4.04228 4.06871 4.07453 4.09153 4.09836 4.10553 4.13100 4.14470 4.15131 4.16041 4.16376 4.17886 4.18333 4.19092 4.19929 4.20853 4.21439 4.21831 4.23059 4.24131 4.24694 4.26570 4.27717 4.30429 4.30726 4.31068 4.31545 4.32668 4.33579 4.34652 4.35114 4.35799 4.35832 4.36802 4.37775 4.38226 4.39300 4.41191 4.41337 4.42034 4.43286 4.44861 4.45309 4.46612 4.47299 4.47696 4.48343 4.50596 4.52181 4.52829 4.52999 4.55252 4.55710 4.57044 4.58497 4.58991 4.61042 4.62087 4.63557 4.64374 4.64694 4.66394 4.67104 4.68857 4.70753 4.71023 4.71670 4.73204 4.73601 4.76498 4.77638 4.78393 4.79541 4.82638 4.85644 4.86539 4.88275 4.90418 4.91748 4.94020 4.94633 4.95265 4.95722 4.97088 4.98842 5.01808 5.02030 5.06129 5.09269 5.09593 5.16515 5.17313 5.22099 5.24121 5.24830 5.25473 5.26474 5.27628 5.28013 5.30630 5.31160 5.32905 5.36501 5.38523 5.41727 5.45710 5.48274 5.51874 5.55020 5.63172 5.64682 5.69068 5.72363 5.79342 5.82153 5.84355 5.85404 5.86441 5.88786 5.88956 5.90263 5.90675 5.93047 5.95067 5.96825 6.01356 6.02994 6.06147 6.07870 6.15079 6.16529 6.19407 6.22743 6.38817 6.40622 6.45295 6.49604 6.52525 6.60258 6.62701 6.65850 6.67648 6.74928 6.75375 6.84179 6.86866 6.92471 7.08370 7.09927 7.10662 7.13084 7.15499 7.15730 7.18715 7.19281 7.20183 7.23374 7.25293 7.25812 7.26710 7.27700 7.29081 7.29561 7.30200 7.31863 7.33981 7.34802 7.36463 7.37192 7.38413 7.39377 7.40562 7.41695 7.42243 7.43728 7.45037 7.45101 7.46630 7.47780 7.48238 7.50803 7.51772 7.53968 7.56667 7.59508 7.60248 7.61807 7.61957 7.62930 7.63577 7.65779 7.66511 7.68986 7.72614 7.78404 7.79960 7.85196 7.85596 7.86445 7.87601 7.91022 7.91694 7.94319 7.95040 7.95922 7.96629 7.97747 7.98867 8.01181 8.01468 8.02945 8.05381 8.11326 8.11421 8.17196 8.21847 8.23007 8.27133 8.27288 8.30811 8.33743 8.34134 8.35653 8.41715 8.46376 8.48086 8.50134 8.55292 8.64717 8.76649 8.82445 8.97421 9.37116 9.38084 10.15310 10.18722 10.45026 10.50504 10.53677 10.56239 10.57723 10.66752 10.70339 10.78467 10.91075 10.98700 11.08655 11.28228 11.48612 12.28224 14.50376 14.53546 14.60397 14.79742 15.14413 19.32995 19.34981 19.38570 19.48189 19.74372 23.97717 24.07757 24.44942 24.52264 24.76614 24.92569 24.96942 24.98080 24.98888 25.01247 25.14398 25.36158 25.39043 25.39432 25.41460 25.78285 25.80592 26.35283 27.29396 28.48310 36.17368 36.21872 36.33381 50.34052 67.02398 216.18778 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 -0.644158 -0.533213 -0.833283 -0.234994 -0.553011 -0.860783 1.019380 0.090817 -0.045011 0.777376 0.215488 -0.318316 -0.283404 0.963210 -0.183858 0.152231 -0.309608 0.346261 -0.530242 -0.327139 -0.130274 -0.225092 0.419742 0.146285 0.159297 0.162804 0.150717 0.152364 0.143421 0.149771 0.151644 0.209149 0.145201 0.135905 0.136272 0.185051 -0.00000 1.8942 0.6761 1.9139 2.7763 -139.1950 -146.0127 -135.7127 1.1590 -10.4485 6.2651 1.1118 -5.7059 4.5941 1.1590 -10.4485 6.2651 86.2282 -7.3989 -23.6349 -3.7049 24.2530 19.7121 -4.7924 -2.3421 25.4177 -0.0434 -4651.1340 -3252.4346 -1418.4424 7.1202 -227.5572 39.4172 106.5371 -34.1004 -5.6669 -1277.2574 -955.6738 -717.4101 32.6882 28.2121 19.4975 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DUBNIO PAULAPLA 2021-07-08T00:00:00.000 0 Single Point epoxiconazole_RR CONF3 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1455.5072348 RMSD=6.454e-09 Dipole=-0.6695686,-0.3498284,-0.7889336 Quadrupole=-1.3318889,-0.6888231,2.020712,2.8494912,-1.1621394,-9.2369026 PG=C01 [X(C17H13Cl1F1N3O1)] 0 1.2766483016 -2.460266788 1.1339955259 0 -3.1748903089 3.1158698554 1.6905960619 0 0.0199117367 -0.3885677736 -2.6065795197 0 2.5350233007 1.3662175945 -0.4858225678 0 3.1880427357 0.4475856533 0.2719679923 0 3.2116964719 2.4743901835 1.282141373 0 0.5175637352 0.2633498294 -1.4287836045 0 0.4571921891 -1.2128790495 -1.5123998181 0 1.8430634994 0.9728876217 -1.6985152528 0 -0.4784204972 1.013455928 -0.6005089374 0 -0.5960911464 -1.9929726861 -0.8003701597 0 -0.3363871711 1.0550123208 0.7898134827 0 -1.5414784843 1.6833181269 -1.207170862 0 -0.3243839584 -2.6197520649 0.4190558473 0 -1.8853695948 -2.1055668511 -1.3261644976 0 -1.2425736788 1.7667761248 1.5703663303 0 -2.4579615884 2.3977276613 -0.4386179438 0 2.5537648416 2.5642449594 0.141705694 0 -1.2963417404 -3.3464941258 1.0983264062 0 -2.8688494524 -2.8290764959 -0.6584275856 0 -2.2857252445 2.4248007233 0.9367205837 0 -2.5738517323 -3.4506943052 0.5534698122 0 3.5771588171 1.1620603801 1.3150338123 0 1.394555802 -1.7367710491 -1.687462322 0 1.6438427593 1.8768198011 -2.278976586 0 2.4975488292 0.3235926156 -2.2805213728 0 0.4781575619 0.5198089435 1.2641395151 0 -1.6614919901 1.6268907378 -2.2825866782 0 -2.1004596497 -1.6095880973 -2.2641143744 0 -1.153318548 1.8116678092 2.648201329 0 -3.294375336 2.9203992605 -0.8851728719 0 2.0819685413 3.4460263917 -0.2637011604 0 -1.0515502263 -3.8152506546 2.0428405705 0 -3.8631862119 -2.9057228243 -1.0822075474 0 -3.3345913982 -4.0146190476 1.0805445608 0 4.147002102 0.7253034139 2.1207727431