Gaussian 16 GINC-DUBNIO PAULAPLA Optimization tetraconazoleCONF730 water EM64L-G16RevC.01 14-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 94 94 588 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C13H11Cl2F4N3O)] C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2645888/Gau-31574.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2645888/" oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF730/p chk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF730/opt- #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 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=2,14=-2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization tetraconazole CONF730 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 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 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) 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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7661 1.7621 1.3691 1.3726 1.3625 1.362 1.4532 1.3504 1.363 1.4553 1.3468 1.3244 1.3283 1.3636 1.545 1.5364 1.5182 1.0892 1.0916 1.0922 1.0907 1.0923 1.4023 1.4037 1.3964 1.3908 1.0851 1.5323 1.39 1.0828 1.3932 1.0837 1.0801 1.0923 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.4299 121.3949 109.6435 128.2157 102.1368 102.1587 107.9351 111.0947 107.3958 112.8878 107.9679 109.3639 111.5977 107.7208 107.8231 110.3824 110.5757 108.6275 112.5664 103.8938 109.6676 111.6171 110.3029 108.5573 123.2389 120.1076 116.6046 121.2736 116.2385 122.4842 122.5584 119.0272 118.4142 105.5535 112.1373 108.6109 112.516 108.9965 108.8989 118.4138 120.5771 121.0084 118.4933 120.7305 120.7762 110.5941 122.5541 126.8468 118.945 119.6131 121.4417 108.3013 108.35 110.0909 108.3 110.1129 111.5972 115.451 121.4585 123.0875 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -79.4001 159.6848 43.7998 -58.9226 59.8939 -179.1508 -171.9239 -1.0498 82.9848 -38.3302 -155.3929 -86.0555 152.6295 35.5668 1.3631 -179.3917 171.4407 -9.3141 0.4368 -178.9551 -1.0062 179.7888 0.3387 179.7195 -172.3111 -52.5545 67.6736 63.4245 -176.8189 -56.5909 -56.1315 63.6251 -176.1469 -167.178 -50.794 69.9776 -43.9985 72.3855 -166.8429 77.0166 -166.5994 -45.8279 -104.0906 73.2775 134.502 -48.1298 14.2839 -168.348 -1.0816 178.2002 -178.5352 0.7466 -178.1475 1.6811 -0.6094 179.2192 178.9161 -0.8001 -0.3996 179.8842 0.1303 -179.8785 -179.6993 0.2919 175.9198 58.6516 -62.7114 61.3904 -55.8777 -177.2407 -61.698 -178.9662 59.6708 -179.9357 -0.1216 -0.2207 179.5934 -179.9355 0.2516 0.0733 -179.7396 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 611 A 588 A 950 611 2401.8174612178 34 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= 588 RedAO= T EigKep= 1.27D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 5.77D-07 NBFU= 586 Berny optimization. local minimum Step number 39 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00216 0.00331 0.00425 0.00579 0.00718 0.00932 0.01055 0.01488 0.01541 0.01981 0.02138 0.02173 0.02182 0.02195 0.02200 0.02253 0.02394 0.02467 0.02530 0.04251 0.04418 0.04988 0.05067 0.05189 0.05348 0.05399 0.05962 0.06022 0.06932 0.08013 0.08489 0.08742 0.09399 0.11549 0.12584 0.13927 0.15482 0.15931 0.15952 0.16004 0.16222 0.16256 0.16651 0.18120 0.19002 0.21102 0.22091 0.22256 0.22951 0.23128 0.23440 0.23903 0.24370 0.24606 0.24887 0.25178 0.25743 0.26590 0.27302 0.28636 0.29200 0.29638 0.29892 0.30355 0.32812 0.33318 0.33704 0.34385 0.34510 0.34636 0.34672 0.34833 0.35442 0.35532 0.35640 0.35911 0.36009 0.36581 0.38746 0.39483 0.42804 0.44398 0.44935 0.45974 0.46577 0.46926 0.47583 0.49143 0.50602 0.51103 0.52798 0.53569 0.55094 0.55963 0.60041 0.60724 -3.09888199e-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 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 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 3.34013 3.33117 2.60552 2.59957 2.58014 2.57973 2.76340 2.52804 2.57367 2.75446 2.53954 2.49672 2.50912 2.57424 2.91750 2.89110 2.86809 2.05603 2.05941 2.05996 2.05636 2.05994 2.64309 2.64779 2.63408 2.62438 2.04769 2.90830 2.62099 2.04338 2.62781 2.04484 2.03765 2.05864 2.03856 2.05872 2.12167 1.91085 2.23803 1.79141 1.79076 1.89378 1.93808 1.87294 1.97060 1.87565 1.90927 1.93897 1.88024 1.88088 1.92859 1.93670 1.89661 1.93293 1.82117 1.91550 1.96166 1.93090 1.89838 2.14975 2.09641 2.03604 2.11345 2.03039 2.13925 2.13719 2.07881 2.06715 1.82779 1.95936 1.88836 1.97084 1.91259 1.90226 2.06449 2.10626 2.11243 2.06822 2.10642 2.10854 1.92688 2.14209 2.21416 2.07576 2.08634 2.12108 1.87651 1.89804 1.91833 1.90052 1.91775 1.95102 2.00464 2.12523 2.15329 -1.61861 2.54996 0.51833 -1.12920 0.93235 3.06221 -3.00218 -0.01757 1.44787 -0.66675 -2.71027 -1.50498 2.66359 0.62007 0.02195 -3.13014 2.99314 -0.15896 0.00801 -3.12505 -0.01577 3.13687 0.00454 3.13745 -2.98931 -0.90332 1.20174 1.11832 -3.07888 -0.97382 -0.96752 1.11846 -3.05966 -3.05165 -1.02228 1.10359 -0.89548 1.13389 -3.02342 1.21150 -3.04231 -0.91644 -1.85933 1.23303 2.29237 -0.89845 0.20466 -2.98616 -0.01816 3.10887 -3.11210 0.01492 -3.10929 0.02379 -0.01381 3.11928 3.12116 -0.01518 -0.00652 3.14033 0.00435 -3.14043 -3.12879 0.00962 3.03939 0.99947 -1.12264 1.05608 -0.98384 -3.10595 -1.10863 3.13464 1.01253 -3.14135 -0.00380 -0.00503 3.13252 -3.14082 0.00484 0.00396 -3.13357 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -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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0.00018 0.00004 -0.00001 -0.00003 0.00002 0.00000 -0.00007 0.00003 0.00002 0.00002 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 0.00003 0.00000 0.00006 -0.00006 -0.00002 -0.00004 0.00002 0.00003 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00001 0.00000 -0.00002 0.00002 -0.00004 0.00004 -0.00000 0.00006 0.00004 -0.00010 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00002 0.00000 -0.00001 0.00000 -0.00005 0.00002 0.00003 0.00005 -0.00003 -0.00002 -0.00002 0.00002 0.00000 0.00013 0.00018 0.00018 -0.00034 -0.00031 -0.00030 -0.00009 -0.00010 0.00018 0.00021 0.00021 0.00019 0.00022 0.00022 0.00002 0.00003 0.00001 0.00003 0.00015 -0.00002 0.00007 0.00006 -0.00014 0.00004 0.00030 0.00026 0.00028 0.00030 0.00026 0.00028 0.00028 0.00024 0.00026 -0.00008 -0.00013 -0.00011 -0.00008 -0.00013 -0.00010 -0.00007 -0.00013 -0.00010 0.00006 0.00012 0.00011 0.00017 0.00010 0.00016 0.00017 0.00014 0.00011 0.00008 -0.00010 -0.00015 -0.00004 -0.00009 -0.00009 -0.00006 -0.00005 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0.00004 0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00000 0.00005 0.00004 -0.00001 0.00004 0.00003 0.00008 -0.00001 0.00009 -0.00000 -0.00007 0.00011 -0.00012 -0.00002 0.00012 -0.00006 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00007 -0.00004 -0.00005 -0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00004 0.00006 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00003 -0.00001 -0.00003 0.00001 -0.00001 0.00003 0.00004 -0.00000 0.00002 -0.00002 0.00002 0.00002 -0.00002 -0.00002 0.00002 -0.00002 0.00002 0.00000 -0.00003 0.00001 -0.00000 -0.00004 0.00000 -0.00001 -0.00001 0.00004 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00004 -0.00002 -0.00002 0.00005 -0.00002 0.00003 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00001 -0.00002 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00002 0.00001 -0.00004 -0.00002 -0.00002 -0.00004 0.00008 -0.00004 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00003 -0.00004 0.00005 0.00000 0.00005 -0.00003 -0.00003 -0.00003 0.00001 0.00003 -0.00002 0.00003 -0.00001 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 -0.00002 -0.00002 0.00003 0.00004 0.00001 -0.00003 -0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00002 0.00003 0.00000 -0.00004 -0.00002 0.00002 0.00000 -0.00002 0.00019 0.00022 0.00022 -0.00032 -0.00033 -0.00032 -0.00010 -0.00010 0.00019 0.00026 0.00025 0.00019 0.00026 0.00025 0.00010 0.00003 0.00010 0.00003 0.00008 0.00008 -0.00005 0.00003 -0.00002 -0.00003 0.00032 0.00026 0.00027 0.00031 0.00025 0.00026 0.00030 0.00024 0.00025 -0.00015 -0.00018 -0.00016 -0.00009 -0.00011 -0.00009 -0.00010 -0.00012 -0.00010 0.00010 0.00018 0.00010 0.00018 0.00009 0.00018 0.00016 0.00015 0.00008 0.00007 -0.00013 -0.00014 -0.00006 -0.00006 -0.00004 -0.00006 -0.00003 -0.00005 0.00001 -0.00002 0.00002 -0.00001 0.00013 0.00011 0.00017 0.00014 0.00012 0.00018 0.00011 0.00009 0.00015 -0.00000 -0.00001 0.00001 0.00000 0.00001 0.00002 0.00005 0.00006 3.34017 3.33119 2.60548 2.59955 2.58012 2.57978 2.76338 2.52807 2.57365 2.75448 2.53955 2.49672 2.50911 2.57427 2.91750 2.89110 2.86810 2.05601 2.05942 2.05995 2.05635 2.05995 2.64307 2.64780 2.63408 2.62438 2.04768 2.90831 2.62100 2.04338 2.62781 2.04484 2.03766 2.05864 2.03856 2.05881 2.12169 1.91087 2.23799 1.79139 1.79075 1.89374 1.93816 1.87290 1.97059 1.87566 1.90926 1.93895 1.88022 1.88091 1.92855 1.93675 1.89661 1.93299 1.82113 1.91547 1.96164 1.93091 1.89841 2.14973 2.09644 2.03604 2.11343 2.03040 2.13927 2.13719 2.07880 2.06717 1.82777 1.95934 1.88839 1.97088 1.91260 1.90223 2.06447 2.10627 2.11244 2.06822 2.10642 2.10854 1.92688 2.14211 2.21414 2.07576 2.08633 2.12109 1.87652 1.89806 1.91835 1.90053 1.91771 1.95100 2.00465 2.12523 2.15327 -1.61842 2.55017 0.51855 -1.12952 0.93202 3.06189 -3.00228 -0.01768 1.44806 -0.66649 -2.71002 -1.50479 2.66385 0.62032 0.02205 -3.13012 2.99324 -0.15893 0.00809 -3.12497 -0.01581 3.13690 0.00452 3.13743 -2.98899 -0.90306 1.20200 1.11863 -3.07863 -0.97357 -0.96722 1.11870 -3.05942 -3.05180 -1.02246 1.10344 -0.89557 1.13378 -3.02351 1.21141 -3.04243 -0.91654 -1.85923 1.23321 2.29247 -0.89827 0.20476 -2.98598 -0.01800 3.10901 -3.11202 0.01499 -3.10943 0.02365 -0.01386 3.11922 3.12111 -0.01524 -0.00655 3.14029 0.00437 -3.14045 -3.12877 0.00960 3.03953 0.99958 -1.12247 1.05622 -0.98372 -3.10577 -1.10852 3.13472 1.01267 -3.14135 -0.00381 -0.00502 3.13252 -3.14081 0.00486 0.00401 -3.13351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001668 0.000406 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.408051e-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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7675 1.7628 1.3788 1.3756 1.3653 1.3651 1.4623 1.3378 1.3619 1.4576 1.3439 1.3212 1.3278 1.3622 1.5439 1.5299 1.5177 1.088 1.0898 1.0901 1.0882 1.0901 1.3987 1.4011 1.3939 1.3888 1.0836 1.539 1.387 1.0813 1.3906 1.0821 1.0783 1.0894 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.9557 121.5626 109.4837 128.2296 102.6402 102.6031 108.5055 111.0441 107.3114 112.907 107.4667 109.3929 111.0947 107.7298 107.7664 110.4999 110.9649 108.6678 110.749 104.3451 109.7499 112.395 110.6326 108.7693 123.1713 120.1157 116.6568 121.092 116.3331 122.57 122.452 119.1073 118.439 104.7247 112.2633 108.1951 112.9207 109.5835 108.9917 118.2864 120.6798 121.0331 118.5004 120.6891 120.8102 110.4019 122.7328 126.8622 118.9325 119.5384 121.5287 107.5163 108.7496 109.912 108.892 109.8788 111.7849 114.8574 121.7665 123.3742 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 -92.7395 146.1018 29.6984 -64.6987 53.4198 175.4517 -172.0121 -1.0067 82.9568 -38.2019 -155.287 -86.2288 152.6125 35.5274 1.2579 -179.3439 171.4943 -9.1075 0.459 -179.0523 -0.9034 179.7293 0.2603 179.7628 -171.2746 -51.7565 68.8544 64.0751 -176.4068 -55.796 -55.4348 64.0833 -175.3058 -174.8468 -58.5725 63.2313 -51.307 64.9673 -173.229 69.414 -174.3117 -52.5079 -106.5319 70.6475 131.343 -51.4777 11.7263 -171.0944 -1.0403 178.125 -178.3103 0.855 -178.1495 1.3632 -0.7911 178.7216 178.8291 -0.8697 -0.3733 179.9278 0.2494 -179.9331 -179.2664 0.551 174.1443 57.2654 -64.3226 60.509 -56.37 -177.958 -63.5195 179.6015 58.0136 -179.9859 -0.2175 -0.2882 179.4802 -179.9558 0.2772 0.227 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0440695659 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.397670 0.000000 5.367744 8.473509 0.000000 3.342273 6.827836 2.183221 0.000000 4.966096 5.998601 3.529142 2.747398 0.000000 5.703781 8.040357 2.712053 2.695609 2.208386 0.000000 4.590754 6.539093 2.256465 2.264375 2.737068 3.515071 0.000000 3.641544 6.709232 6.034497 5.038708 6.869756 7.670928 4.957859 0.000000 3.659610 7.631537 6.276195 5.244184 7.445115 7.931957 5.646602 1.362985 0.000000 3.948456 6.563348 7.893622 6.491233 8.178742 9.129506 6.763313 2.199300 2.272802 0.000000 3.160499 6.090646 3.797818 2.907941 4.537403 5.351574 2.487107 2.482012 3.237911 4.334626 0.000000 4.011971 6.767785 4.971812 4.362098 6.050601 6.829933 3.796334 1.455322 2.458112 3.610144 1.545031 0.000000 4.427951 6.838967 2.830803 2.847844 4.102071 4.739920 1.453188 3.796023 4.524184 5.804164 1.536359 2.491875 0.000000 2.767132 4.573319 4.642748 3.283435 4.148347 5.501995 2.874563 3.004016 3.938482 4.247681 1.518166 2.525939 2.545493 0.000000 1.766146 4.015718 5.309402 3.473093 4.318259 5.662341 3.831170 3.476638 4.119117 4.051905 2.570026 3.515481 3.745061 1.402278 0.000000 4.041202 4.019482 5.329181 4.280434 4.373235 6.074548 3.196280 3.833782 4.996809 4.984495 2.532463 3.203853 3.022445 1.403744 2.387453 0.000000 4.497898 7.140117 1.369137 1.372621 2.349234 2.348131 1.350426 5.560977 5.974739 7.264597 3.150447 4.565430 2.396547 3.606558 4.192828 4.236939 0.000000 2.692579 2.721722 6.416845 4.540008 4.692378 6.337082 4.784958 4.554010 5.257301 4.657473 3.859596 4.699603 4.901413 2.453506 1.396417 2.782002 5.178794 0.000000 4.545952 2.733550 6.430809 5.191830 4.744764 6.713669 4.282268 4.831545 5.976235 5.496966 3.829720 4.461911 4.360675 2.450778 2.781444 1.390838 5.213154 2.427607 0.000000 3.801384 6.005158 7.072206 5.831849 7.347288 8.419513 5.733729 1.346827 2.214922 1.328317 3.337354 2.521307 4.727407 3.251534 3.426077 3.839398 6.407833 4.145553 4.494224 0.000000 3.991820 1.762115 6.892159 5.280302 4.879992 6.817732 4.951198 5.117487 6.068747 5.336691 4.328588 5.064487 5.127055 2.811218 2.393558 2.392543 5.604471 1.389957 1.393207 4.613073 0.000000 5.350058 7.181185 2.358300 2.366715 1.362494 1.362025 2.347784 6.904339 7.370951 8.461468 4.470207 5.942033 3.719631 4.541662 4.932517 4.920109 1.532309 5.605227 5.593688 7.609648 5.891680 0.000000 3.807841 7.493669 7.396860 6.107581 8.170809 8.796159 6.642305 2.090636 1.324383 1.363620 4.200729 3.487484 5.621374 4.514884 4.366875 5.509143 6.962737 5.253477 6.246134 2.094489 6.117918 8.264706 0.000000 2.598606 6.555603 3.552454 2.396832 4.587425 5.047074 2.855625 2.671018 2.953578 4.347292 1.089229 2.140049 2.139925 2.141921 2.665943 3.413111 3.038422 4.057297 4.587165 3.627840 4.821001 4.418383 3.935855 0.000000 4.698656 7.838216 4.841706 4.623458 6.545102 7.022448 4.089233 2.068033 2.602866 4.240770 2.180285 1.091639 2.667746 3.472283 4.453369 4.165721 4.742472 5.709933 5.479203 3.320211 6.119308 6.214623 3.828190 2.499789 0.000000 4.759065 6.569425 5.544085 5.064972 6.348564 7.360676 4.055094 2.069757 3.298893 3.961674 2.183149 1.092201 2.795727 2.753890 3.902464 2.923308 5.062634 4.880207 4.120084 2.699994 4.947238 6.328046 4.144371 3.054452 1.773767 0.000000 5.232280 6.879845 3.633183 3.861711 4.634359 5.495675 2.015558 4.080487 5.017034 6.101819 2.187369 2.670521 1.090667 2.918890 4.277058 2.907957 3.224932 5.279878 4.223623 4.895477 5.235021 4.338089 6.080699 3.052444 2.867902 2.535456 0.000000 4.913538 7.886375 2.454800 3.040835 4.696580 4.848584 2.091271 4.095463 4.572269 6.204284 2.172138 2.810102 1.092324 3.474965 4.561447 4.088708 2.585112 5.813716 5.440032 5.224176 6.158388 4.024416 5.797340 2.390084 2.547940 3.285355 1.772297 0.000000 4.914498 4.866030 5.271415 4.665259 4.720718 6.324043 3.092538 4.073746 5.311775 5.504123 2.716567 3.149086 2.760193 2.150813 3.375738 1.085063 4.338588 3.866966 2.132610 4.242787 3.370646 5.071642 5.974159 3.751890 3.961886 2.611863 2.268749 3.791974 0.000000 2.804938 2.867101 7.093316 5.066631 5.230078 6.754437 5.657890 5.217063 5.726259 4.958308 4.727826 5.552115 5.829384 3.430119 2.158902 3.864805 5.869377 1.082822 3.410799 4.719075 2.157593 6.198693 5.534925 4.741380 6.531969 5.822890 6.293190 6.678283 4.949772 0.000000 5.629436 2.881781 7.118450 6.078727 5.313045 7.372473 4.893886 5.647009 6.868570 6.304931 4.688429 5.197236 5.013403 3.429550 3.865102 2.156181 5.925254 3.409534 1.083663 5.258766 2.158797 6.181052 7.137393 5.535987 6.176319 4.670523 4.672534 6.098191 2.461020 4.307052 0.000000 4.268393 5.347574 7.357168 6.146143 7.281855 8.595040 5.737418 2.132174 3.241589 2.156812 3.562369 2.842745 4.819958 3.150214 3.442696 3.335705 6.574971 3.904503 3.804621 1.080117 4.053817 7.663623 3.154482 4.104205 3.774493 2.625220 4.795473 5.480753 3.701637 4.581832 4.433861 0.000000 6.324759 7.711278 2.670181 3.319514 2.017924 2.017786 2.641710 7.526994 8.085331 9.206339 5.047333 6.423815 4.025297 5.171167 5.744620 5.324043 2.184783 6.376706 5.993718 8.258240 6.473993 1.092315 9.043909 5.150099 6.633850 6.681650 4.425461 4.285356 5.278802 7.047210 6.424022 8.235002 0.000000 4.298767 8.267050 8.036601 6.713821 8.902078 9.373083 7.491293 3.132569 2.101491 2.153336 5.112192 4.476237 6.510567 5.455480 5.157447 6.517681 7.675224 5.996355 7.214085 3.137864 6.967308 8.967433 1.080832 4.689648 4.691543 5.189650 7.044923 6.594491 7.022065 6.124701 8.130955 4.169567 9.797739 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2510880 0.1789758 0.1277410 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.396491 0.000000 5.755288 8.780968 0.000000 3.747243 7.623528 2.181192 0.000000 4.434478 6.403281 3.543583 2.765875 0.000000 5.783486 8.583371 2.714738 2.730872 2.202211 0.000000 4.423416 6.610269 2.255730 2.261736 2.763494 3.517773 0.000000 3.694976 6.700807 6.251808 5.096167 6.694592 7.707588 4.932934 0.000000 3.721787 7.626153 6.528048 5.173606 7.101639 7.882647 5.571952 1.361927 0.000000 4.022324 6.560857 8.173473 6.676570 7.963341 9.217109 6.726289 2.193853 2.261499 0.000000 3.151352 6.084098 4.034090 3.064886 4.429817 5.438804 2.462556 2.475477 3.231610 4.322265 0.000000 4.041850 6.758630 5.117778 4.366881 5.971037 6.861336 3.800360 1.457598 2.461220 3.607681 1.543874 0.000000 4.377487 6.832530 2.892795 2.805689 4.099620 4.759086 1.462327 3.791793 4.512284 5.792343 1.529902 2.494695 0.000000 2.762919 4.567197 4.928889 3.790512 4.206451 5.764038 2.897771 3.000292 3.936908 4.241628 1.517728 2.523856 2.540018 0.000000 1.767523 4.010719 5.661359 4.084728 4.187464 5.930042 3.774556 3.500224 4.144533 4.082881 2.565677 3.529529 3.717795 1.398662 0.000000 4.036339 4.015606 5.554089 4.840538 4.764590 6.456492 3.343898 3.799753 4.968601 4.947243 2.529963 3.176336 3.042795 1.401149 2.382839 0.000000 4.595591 7.498233 1.378782 1.375634 2.362958 2.364877 1.337779 5.608428 5.965946 7.354227 3.244906 4.597806 2.400460 3.843561 4.422962 4.542164 0.000000 2.693112 2.719685 6.770258 5.257986 4.718361 6.716278 4.765375 4.569207 5.274904 4.684893 3.854083 4.706992 4.879281 2.449130 1.393895 2.778796 5.464853 0.000000 4.541001 2.730952 6.675378 5.870566 5.244102 7.190787 4.422136 4.801389 5.950356 5.463289 3.824663 4.438146 4.372809 2.445433 2.774999 1.388760 5.559803 2.423738 0.000000 3.864272 5.997019 7.314993 6.042708 7.245320 8.538681 5.731126 1.343864 2.209464 1.327768 3.329023 2.520882 4.724448 3.245915 3.454629 3.798954 6.516564 4.167274 4.457369 0.000000 3.988505 1.762781 7.196895 6.026125 5.205176 7.290975 5.013523 5.108034 6.062060 5.331451 4.321374 5.054855 5.119502 2.804427 2.387240 2.388585 5.941414 1.386969 1.390576 4.603642 0.000000 5.170938 7.466412 2.365325 2.383306 1.365350 1.365132 2.344829 6.859542 7.238956 8.414779 4.466929 5.931173 3.728945 4.650700 4.962634 5.192494 1.539007 5.716278 5.917894 7.614948 6.137056 0.000000 3.886817 7.496781 7.684923 6.146858 7.827238 8.793347 6.573183 2.094741 1.321206 1.362230 4.195554 3.493288 5.610598 4.517253 4.402167 5.483466 6.994117 5.283083 6.223551 2.099513 6.118979 8.147294 0.000000 2.577992 6.547519 3.888904 2.455185 4.258090 5.065777 2.754540 2.654856 2.937556 4.320189 1.088004 2.137046 2.126871 2.140995 2.657659 3.412734 3.086323 4.047944 4.582984 3.607303 4.812308 4.313460 3.916507 0.000000 4.724682 7.827634 4.922925 4.421048 6.398765 6.953085 4.071828 2.068748 2.606276 4.235839 2.179368 1.089795 2.669612 3.469602 4.464087 4.141065 4.686632 5.714732 5.456204 3.317817 6.108445 6.148125 3.831310 2.500668 0.000000 4.786072 6.556282 5.635241 5.145056 6.431149 7.452506 4.124053 2.069431 3.298251 3.958682 2.185437 1.090083 2.815919 2.750723 3.914116 2.889448 5.135067 4.885627 4.090535 2.698574 4.934504 6.397574 4.148257 3.052813 1.770996 0.000000 5.167826 6.785947 3.538053 3.830239 4.715628 5.478166 2.027572 4.144330 5.079962 6.143403 2.189357 2.747072 1.088179 2.864239 4.203620 2.851446 3.184508 5.193088 4.150040 4.942908 5.146480 4.338346 6.136200 3.053705 2.973169 2.631684 0.000000 4.915126 7.890153 2.522775 2.783321 4.643090 4.820650 2.098562 4.054455 4.540520 6.165808 2.168911 2.760102 1.090073 3.478741 4.566720 4.089016 2.526578 5.819309 5.440885 5.184599 6.160522 4.022969 5.767975 2.418513 2.485339 3.230187 1.770800 0.000000 4.907716 4.860643 5.424181 5.116169 5.219067 6.693833 3.318598 4.016689 5.263232 5.441663 2.714705 3.100937 2.807798 2.148138 3.370014 1.083589 4.627273 3.862231 2.129813 4.176536 3.365446 5.397564 5.925580 3.754415 3.919367 2.548317 2.248389 3.790153 0.000000 2.807023 2.864297 7.472588 5.783220 5.127755 7.115878 5.601055 5.243596 5.756841 5.006414 4.721108 5.565741 5.798841 3.424721 2.156452 3.860086 6.134590 1.081312 3.405463 4.756238 2.153894 6.252748 5.582124 4.729516 6.542913 5.834476 6.201814 6.684521 4.943505 0.000000 5.622892 2.878039 7.323010 6.751461 5.966652 7.897861 5.080217 5.603327 6.829631 6.253882 4.682284 5.163255 5.035168 3.422847 3.857070 2.152559 6.287131 3.404139 1.082084 5.204965 2.155466 6.579129 7.099568 5.531826 6.143402 4.628017 4.605416 6.097094 2.457181 4.300220 0.000000 4.319065 5.333958 7.579299 6.451121 7.320523 8.785020 5.777975 2.129727 3.235776 2.154854 3.557110 2.843494 4.826303 3.143698 3.465923 3.291375 6.730299 3.921759 3.761621 1.078280 4.040015 7.740650 3.157005 4.086955 3.773569 2.627040 4.838506 5.442840 3.630927 4.612524 4.372073 0.000000 6.041049 7.657029 2.688087 3.332364 2.015957 2.015367 2.631686 7.474179 7.988161 9.105374 5.011487 6.420780 4.053100 5.122241 5.581241 5.395283 2.190830 6.221265 6.050011 8.200974 6.419301 1.089385 8.926298 5.055917 6.641158 6.733469 4.415978 4.389669 5.455603 6.830016 6.553159 8.212088 0.000000 4.377743 8.271384 8.340823 6.703323 8.470822 9.328342 7.398315 3.134996 2.099999 2.153177 5.104887 4.480302 6.494266 5.456500 5.191088 6.492173 7.681745 6.026086 7.191668 3.141167 6.968734 8.805031 1.078760 4.668911 4.693620 5.191552 7.096599 6.567188 6.974098 6.174035 8.093268 4.170210 9.651069 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2515664 0.1684413 0.1235995 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= 603 603 603 603 603 MxSgAt= 34 MxSgA2= 34. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2382.5891317791 34 34 34 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 -0.0434831908 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2389.1317936942 34 34 34 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 -0.0432437998 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2390.2040782951 34 34 34 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 -0.0435712784 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2385.4679139740 34 34 34 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 -0.0433220954 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2384.8661374127 34 34 34 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 -0.0432957271 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2384.6847745130 34 34 34 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 -0.0432683431 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2384.0339112749 34 34 34 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 -0.0431920736 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2384.6386961341 34 34 34 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 -0.0432286231 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2386.3885296820 34 34 34 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 -0.0432520297 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2386.8301402742 34 34 34 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 -0.0432431081 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2384.8031794578 34 34 34 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 -0.0431628192 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2385.1735939075 34 34 34 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 -0.0431081474 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2387.7581398807 34 34 34 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 -0.0432975750 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2385.5175066284 34 34 34 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 -0.0432427121 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2385.1952764657 34 34 34 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 -0.0431541984 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2385.0516299669 34 34 34 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 -0.0431397591 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2387.2858739475 34 34 34 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 -0.0432738579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2379.8586783969 34 34 34 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 -0.0429862645 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2383.3593590420 34 34 34 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 -0.0430885827 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2386.7751658470 34 34 34 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 -0.0432471651 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2381.1352486050 34 34 34 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 -0.0429929635 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2382.6417543086 34 34 34 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 -0.0430585918 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2383.0175027223 34 34 34 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 -0.0430743881 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2385.4685124737 34 34 34 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 -0.0431553464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2386.9848170539 34 34 34 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 -0.0431482072 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2384.5546527525 34 34 34 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 -0.0431012232 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2384.3562616443 34 34 34 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 -0.0431100065 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2385.4299177605 34 34 34 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 -0.0431743095 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2401.3844687359 34 34 34 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 -0.0443056509 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2366.4954371156 34 34 34 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 -0.0425227481 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2383.4420236543 34 34 34 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 -0.0430796427 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2382.4795640937 34 34 34 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 -0.0430512760 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2382.7291499985 34 34 34 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 -0.0430708859 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2383.0479580199 34 34 34 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 -0.0430641103 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2382.0319404689 34 34 34 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 -0.0430547897 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2381.0834815470 34 34 34 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 -0.0430326885 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2380.9233902309 34 34 34 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 -0.0430333260 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2380.9162381644 34 34 34 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 -0.0430306464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 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= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.16D-07 NBFU= 586 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= 602 602 602 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.49467807411 -2061.67248891016 -0.177810836052 -2061.67101375877 0.001475151393 -2061.67510255319 -0.004088794427 -2061.67513692054 -0.000034367349 -2061.67515853269 -0.000021612143 -2061.67515995351 -0.000001420820 -2061.67516006479 -0.000000111279 -2061.67516009157 -0.000000026783 -2061.67516009314 -0.000000001572 -2061.67516009330 -0.000000000157 -2061.67516009335 -0.000000000055 -2061.67516009332 0.000000000030 -2061.67516009352 -0.000000000201 -2061.67516009 14 2.055366180668e+03 -9.670243551480e+03 3.151419942238e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605265930 LenY= 6604891998 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. -1.03716688e+00 -3.46524279e-01 -3.54325697e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 17 17 9 9 9 9 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.000301749 -0.000265509 0.000246670 -0.000014924 0.000042475 0.000007521 0.001731955 -0.001871670 -0.001070078 0.000561485 -0.001445308 -0.001433541 0.000155203 0.002470981 -0.001442222 0.000906923 0.002326320 -0.001800466 0.004445589 0.000492359 -0.005473549 -0.001436231 0.000969259 -0.000672165 -0.006407846 0.002583153 0.000339662 0.004703054 -0.001455847 0.000620191 -0.000194705 0.000404503 -0.000899059 0.001212639 0.000041532 0.002086073 -0.002523484 -0.003412101 0.002363751 -0.001716097 0.001516820 -0.000278467 0.000016503 0.001052965 0.002476026 -0.000277448 0.000118614 -0.000863415 -0.005117164 0.000932443 0.006576808 0.000327850 0.000014492 0.001412512 0.000013273 -0.000309698 -0.001271962 0.001603582 0.000150181 0.001377945 0.001475556 -0.002524412 -0.000373747 0.001715894 -0.001361945 0.004646758 0.000513041 -0.002570008 -0.002771415 -0.000565459 0.000267225 0.000975665 -0.000587957 0.000909914 -0.000061302 0.000275861 -0.000322775 -0.001077352 0.000337372 0.000277541 -0.001425667 -0.000834858 0.000994619 0.000300741 -0.000534590 0.000451226 -0.000867048 0.000427024 -0.000332186 0.000911748 0.000204257 -0.000582374 -0.000878448 0.000334684 -0.000776463 -0.000864553 -0.000797851 0.000499722 -0.001817875 0.000348618 0.000713954 0.001000257 0.006576808 0.001843517 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2061.67596249601 -2061.67596684743 -0.000004351422 -2061.67596683955 0.000000007884 -2061.67596691005 -0.000000070505 -2061.67596691119 -0.000000001131 -2061.67596691173 -0.000000000546 -2061.67596691170 0.000000000027 -2061.67596691165 0.000000000053 -2061.67596691184 -0.000000000185 -2061.67596691 9 2.055417749029e+03 -9.628305443532e+03 3.130329254852e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605265930 LenY= 6604891998 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) PT432616.300S Wed Sep 15 05:22:56 2021 -6.02253129e-01 2.60155063e-01 -3.61486351e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2061.6759669 5.212E-9 7.69E-6 -12.1197482,-2.090527,14.2102753,-1.9188271,4.1275784,-4.6861635 C01 [X(C13H11Cl2F4N3O1)] 0.8961119 -0.1047262 3.5614103 0.000001537 0.000000373 -0.000005269 -0.000003677 0.000002567 0.000010763 -0.000007455 0.000003925 -0.000002737 0.000008943 0.000003089 -0.000000512 0.000007182 -0.000000211 0.000011392 0.000018118 0.000001826 -0.000010344 0.000005200 -0.000008756 0.000014811 0.000002913 -0.000015914 -0.000021229 0.000010574 0.000011748 -0.000008734 -0.000009564 0.000009411 -0.000001709 -0.000002547 0.000001892 -0.000012491 -0.000002124 -0.000003456 0.000010359 -0.000014845 -0.000001721 0.000000040 0.000002520 -0.000003158 -0.000003300 -0.000000010 0.000003500 0.000017062 -0.000002201 0.000002882 0.000006973 0.000007244 -0.000000620 -0.000003758 -0.000003151 0.000004600 -0.000000680 0.000000868 0.000000413 0.000004549 0.000002815 0.000005923 -0.000008929 0.000003770 -0.000007810 0.000007263 -0.000032265 0.000014306 0.000013982 0.000004485 -0.000004033 -0.000003231 -0.000003647 0.000002512 0.000002323 0.000004016 -0.000001066 -0.000009394 0.000000813 -0.000008795 -0.000005741 -0.000003203 -0.000000497 -0.000003787 0.000002803 -0.000003098 -0.000004585 -0.000000247 -0.000008706 -0.000000029 0.000001756 0.000004645 0.000006154 -0.000001853 -0.000007128 0.000007343 -0.000002375 -0.000001139 -0.000004597 0.000003738 -0.000002341 0.000007510 -0.000000132 0.000004837 -0.000009467 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization tetraconazole CONF730 water EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization tetraconazole CONF730 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 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 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/tetraconazole/water/CONF730/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 1 2 3 4 5 6 7 7 8 8 8 9 10 10 11 11 11 11 12 12 13 13 14 14 15 16 16 17 18 18 19 19 20 22 23 15 21 17 17 22 22 13 17 9 12 20 23 20 23 12 13 14 24 25 26 27 28 15 16 18 19 29 22 21 30 21 31 32 33 34 1.7675 1.7628 1.3788 1.3756 1.3653 1.3651 1.4623 1.3378 1.3619 1.4576 1.3439 1.3212 1.3278 1.3622 1.5439 1.5299 1.5177 1.088 1.0898 1.0901 1.0882 1.0901 1.3987 1.4011 1.3939 1.3888 1.0836 1.539 1.387 1.0813 1.3906 1.0821 1.0783 1.0894 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 13 9 9 12 8 20 12 12 12 13 13 14 8 8 8 11 11 25 7 7 7 11 11 27 11 11 15 1 1 14 14 14 19 3 3 3 4 4 7 15 15 21 16 16 21 8 8 10 2 2 18 5 5 5 6 6 17 9 9 10 7 8 8 8 9 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 17 12 20 20 23 23 13 14 24 14 24 24 11 25 26 25 26 26 11 27 28 27 28 28 15 16 16 14 18 18 19 29 29 4 7 22 7 22 22 21 30 30 21 31 31 10 32 32 18 19 19 6 17 33 17 33 33 10 34 34 117.9557 121.5626 109.4837 128.2296 102.6402 102.6031 108.5055 111.0441 107.3114 112.907 107.4667 109.3929 111.0947 107.7298 107.7664 110.4999 110.9649 108.6678 110.749 104.3451 109.7499 112.395 110.6326 108.7693 123.1713 120.1157 116.6568 121.092 116.3331 122.57 122.452 119.1073 118.439 104.7247 112.2633 108.1951 112.9207 109.5835 108.9917 118.2864 120.6798 121.0331 118.5004 120.6891 120.8102 110.4019 122.7328 126.8622 118.9325 119.5384 121.5287 107.5163 108.7496 109.912 108.892 109.8788 111.7849 114.8574 121.7665 123.3742 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 17 17 13 13 13 12 20 9 9 9 20 20 20 9 9 12 12 8 8 23 23 20 20 13 13 13 14 14 14 24 24 24 12 12 12 14 14 14 24 24 24 12 12 13 13 24 24 11 11 16 16 11 11 15 15 1 1 14 14 14 14 29 29 3 3 3 4 4 4 7 7 7 15 15 30 30 16 16 31 31 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 13 13 13 17 17 17 9 9 12 12 12 12 12 12 20 20 20 20 23 23 20 20 23 23 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 22 22 22 22 22 22 22 22 22 21 21 21 21 21 21 21 21 11 27 28 3 4 22 23 23 11 25 26 11 25 26 10 32 10 32 10 34 8 32 9 34 8 25 26 8 25 26 8 25 26 7 27 28 7 27 28 7 27 28 15 16 15 16 15 16 1 18 1 18 19 29 19 29 21 30 21 30 21 31 21 31 5 6 33 5 6 33 5 6 33 2 19 2 19 2 18 2 18 -92.7395 146.1018 29.6984 -64.6987 53.4198 175.4517 -172.0121 -1.0067 82.9568 -38.2019 -155.287 -86.2288 152.6125 35.5274 1.2579 -179.3439 171.4943 -9.1075 0.459 -179.0523 -0.9034 179.7293 0.2603 179.7628 -171.2746 -51.7565 68.8544 64.0751 -176.4068 -55.796 -55.4348 64.0833 -175.3058 -174.8468 -58.5725 63.2313 -51.307 64.9673 -173.229 69.414 -174.3117 -52.5079 -106.5319 70.6475 131.343 -51.4777 11.7263 -171.0944 -1.0403 178.125 -178.3103 0.855 -178.1495 1.3632 -0.7911 178.7216 178.8291 -0.8697 -0.3733 179.9278 0.2494 -179.9331 -179.2664 0.551 174.1443 57.2654 -64.3226 60.509 -56.37 -177.958 -63.5195 179.6015 58.0136 -179.9859 -0.2175 -0.2882 179.4802 -179.9558 0.2772 0.227 -179.5401 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00165 0.00336 0.00419 0.00494 0.00622 0.00676 0.01000 0.01033 0.01281 0.01675 0.01719 0.02093 0.02229 0.02400 0.02476 0.02691 0.02890 0.03061 0.03697 0.04303 0.04451 0.04574 0.04784 0.05108 0.05621 0.05853 0.05894 0.06703 0.07231 0.07309 0.08323 0.09218 0.10037 0.10133 0.11099 0.11366 0.11915 0.11988 0.12347 0.12607 0.13922 0.14933 0.15019 0.15353 0.15834 0.17116 0.17531 0.18439 0.18813 0.19588 0.19979 0.20450 0.21019 0.21280 0.22344 0.22431 0.23551 0.24021 0.24385 0.24846 0.25196 0.25281 0.25393 0.27085 0.28066 0.29236 0.30590 0.31813 0.32921 0.33523 0.34114 0.34149 0.34517 0.34609 0.34984 0.35155 0.35387 0.35639 0.36287 0.36385 0.36524 0.37121 0.37453 0.37893 0.38792 0.40084 0.41656 0.41930 0.42835 0.44417 0.46503 0.48626 0.48835 0.50686 0.51204 0.54843 Angle between quadratic step and forces= 70.69 degrees. 1 2 0.00040375 0.00000007 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 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 3.34013 3.33117 2.60552 2.59957 2.58014 2.57973 2.76340 2.52804 2.57367 2.75446 2.53954 2.49672 2.50912 2.57424 2.91750 2.89110 2.86809 2.05603 2.05941 2.05996 2.05636 2.05994 2.64309 2.64779 2.63408 2.62438 2.04769 2.90830 2.62099 2.04338 2.62781 2.04484 2.03765 2.05864 2.03856 2.05872 2.12167 1.91085 2.23803 1.79141 1.79076 1.89378 1.93808 1.87294 1.97060 1.87565 1.90927 1.93897 1.88024 1.88088 1.92859 1.93670 1.89661 1.93293 1.82117 1.91550 1.96166 1.93090 1.89838 2.14975 2.09641 2.03604 2.11345 2.03039 2.13925 2.13719 2.07881 2.06715 1.82779 1.95936 1.88836 1.97084 1.91259 1.90226 2.06449 2.10626 2.11243 2.06822 2.10642 2.10854 1.92688 2.14209 2.21416 2.07576 2.08634 2.12108 1.87651 1.89804 1.91833 1.90052 1.91775 1.95102 2.00464 2.12523 2.15329 -1.61861 2.54996 0.51833 -1.12920 0.93235 3.06221 -3.00218 -0.01757 1.44787 -0.66675 -2.71027 -1.50498 2.66359 0.62007 0.02195 -3.13014 2.99314 -0.15896 0.00801 -3.12505 -0.01577 3.13687 0.00454 3.13745 -2.98931 -0.90332 1.20174 1.11832 -3.07888 -0.97382 -0.96752 1.11846 -3.05966 -3.05165 -1.02228 1.10359 -0.89548 1.13389 -3.02342 1.21150 -3.04231 -0.91644 -1.85933 1.23303 2.29237 -0.89845 0.20466 -2.98616 -0.01816 3.10887 -3.11210 0.01492 -3.10929 0.02379 -0.01381 3.11928 3.12116 -0.01518 -0.00652 3.14033 0.00435 -3.14043 -3.12879 0.00962 3.03939 0.99947 -1.12264 1.05608 -0.98384 -3.10595 -1.10863 3.13464 1.01253 -3.14135 -0.00380 -0.00503 3.13252 -3.14082 0.00484 0.00396 -3.13357 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 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 -0.00001 0.00000 0.00000 0.00000 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0.00033 0.00038 0.00030 0.00036 0.00015 0.00012 0.00009 0.00007 -0.00011 -0.00013 -0.00005 -0.00008 -0.00006 -0.00008 -0.00004 -0.00006 0.00001 -0.00003 0.00003 -0.00000 0.00016 0.00015 0.00024 0.00018 0.00016 0.00026 0.00014 0.00012 0.00022 0.00001 -0.00001 0.00003 0.00001 0.00000 0.00002 0.00004 0.00006 3.34018 3.33120 2.60549 2.59956 2.58008 2.57982 2.76339 2.52806 2.57364 2.75447 2.53954 2.49673 2.50911 2.57426 2.91751 2.89108 2.86808 2.05601 2.05941 2.05995 2.05635 2.05995 2.64308 2.64780 2.63408 2.62438 2.04768 2.90831 2.62099 2.04338 2.62781 2.04484 2.03766 2.05864 2.03856 2.05878 2.12171 1.91087 2.23799 1.79140 1.79075 1.89370 1.93816 1.87290 1.97061 1.87567 1.90926 1.93896 1.88022 1.88091 1.92853 1.93675 1.89663 1.93301 1.82112 1.91547 1.96165 1.93090 1.89840 2.14971 2.09646 2.03603 2.11343 2.03039 2.13928 2.13719 2.07880 2.06717 1.82778 1.95935 1.88837 1.97088 1.91259 1.90225 2.06446 2.10627 2.11244 2.06822 2.10642 2.10854 1.92688 2.14211 2.21414 2.07576 2.08632 2.12109 1.87652 1.89809 1.91837 1.90049 1.91769 1.95100 2.00465 2.12523 2.15327 -1.61848 2.55010 0.51849 -1.12935 0.93220 3.06208 -3.00239 -0.01764 1.44829 -0.66623 -2.70977 -1.50473 2.66393 0.62039 0.02201 -3.13011 2.99336 -0.15877 0.00807 -3.12501 -0.01579 3.13688 0.00452 3.13744 -2.98908 -0.90317 1.20189 1.11852 -3.07875 -0.97369 -0.96733 1.11858 -3.05954 -3.05190 -1.02254 1.10334 -0.89567 1.13369 -3.02361 1.21133 -3.04250 -0.91662 -1.85903 1.23339 2.29269 -0.89807 0.20496 -2.98581 -0.01801 3.10899 -3.11201 0.01499 -3.10940 0.02366 -0.01386 3.11920 3.12110 -0.01526 -0.00656 3.14028 0.00436 -3.14045 -3.12876 0.00961 3.03956 0.99962 -1.12240 1.05626 -0.98368 -3.10569 -1.10849 3.13476 1.01274 -3.14134 -0.00380 -0.00500 3.13253 -3.14082 0.00486 0.00400 -3.13351 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.001911 0.000404 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.592297e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 611 A 588 A 588 950 611 94 94 2380.9162381644 34 34 34 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 -0.0430306464 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.396491 0.000000 5.755288 8.780968 0.000000 3.747243 7.623528 2.181192 0.000000 4.434478 6.403281 3.543583 2.765875 0.000000 5.783486 8.583371 2.714738 2.730872 2.202211 0.000000 4.423416 6.610269 2.255730 2.261736 2.763494 3.517773 0.000000 3.694976 6.700807 6.251808 5.096167 6.694592 7.707588 4.932934 0.000000 3.721787 7.626153 6.528048 5.173606 7.101639 7.882647 5.571952 1.361927 0.000000 4.022324 6.560857 8.173473 6.676570 7.963341 9.217109 6.726289 2.193853 2.261499 0.000000 3.151352 6.084098 4.034090 3.064886 4.429817 5.438804 2.462556 2.475477 3.231610 4.322265 0.000000 4.041850 6.758630 5.117778 4.366881 5.971037 6.861336 3.800360 1.457598 2.461220 3.607681 1.543874 0.000000 4.377487 6.832530 2.892795 2.805689 4.099620 4.759086 1.462327 3.791793 4.512284 5.792343 1.529902 2.494695 0.000000 2.762919 4.567197 4.928889 3.790512 4.206451 5.764038 2.897771 3.000292 3.936908 4.241628 1.517728 2.523856 2.540018 0.000000 1.767523 4.010719 5.661359 4.084728 4.187464 5.930042 3.774556 3.500224 4.144533 4.082881 2.565677 3.529529 3.717795 1.398662 0.000000 4.036339 4.015606 5.554089 4.840538 4.764590 6.456492 3.343898 3.799753 4.968601 4.947243 2.529963 3.176336 3.042795 1.401149 2.382839 0.000000 4.595591 7.498233 1.378782 1.375634 2.362958 2.364877 1.337779 5.608428 5.965946 7.354227 3.244906 4.597806 2.400460 3.843561 4.422962 4.542164 0.000000 2.693112 2.719685 6.770258 5.257986 4.718361 6.716278 4.765375 4.569207 5.274904 4.684893 3.854083 4.706992 4.879281 2.449130 1.393895 2.778796 5.464853 0.000000 4.541001 2.730952 6.675378 5.870566 5.244102 7.190787 4.422136 4.801389 5.950356 5.463289 3.824663 4.438146 4.372809 2.445433 2.774999 1.388760 5.559803 2.423738 0.000000 3.864272 5.997019 7.314993 6.042708 7.245320 8.538681 5.731126 1.343864 2.209464 1.327768 3.329023 2.520882 4.724448 3.245915 3.454629 3.798954 6.516564 4.167274 4.457369 0.000000 3.988505 1.762781 7.196895 6.026125 5.205176 7.290975 5.013523 5.108034 6.062060 5.331451 4.321374 5.054855 5.119502 2.804427 2.387240 2.388585 5.941414 1.386969 1.390576 4.603642 0.000000 5.170938 7.466412 2.365325 2.383306 1.365350 1.365132 2.344829 6.859542 7.238956 8.414779 4.466929 5.931173 3.728945 4.650700 4.962634 5.192494 1.539007 5.716278 5.917894 7.614948 6.137056 0.000000 3.886817 7.496781 7.684923 6.146858 7.827238 8.793347 6.573183 2.094741 1.321206 1.362230 4.195554 3.493288 5.610598 4.517253 4.402167 5.483466 6.994117 5.283083 6.223551 2.099513 6.118979 8.147294 0.000000 2.577992 6.547519 3.888904 2.455185 4.258090 5.065777 2.754540 2.654856 2.937556 4.320189 1.088004 2.137046 2.126871 2.140995 2.657659 3.412734 3.086323 4.047944 4.582984 3.607303 4.812308 4.313460 3.916507 0.000000 4.724682 7.827634 4.922925 4.421048 6.398765 6.953085 4.071828 2.068748 2.606276 4.235839 2.179368 1.089795 2.669612 3.469602 4.464087 4.141065 4.686632 5.714732 5.456204 3.317817 6.108445 6.148125 3.831310 2.500668 0.000000 4.786072 6.556282 5.635241 5.145056 6.431149 7.452506 4.124053 2.069431 3.298251 3.958682 2.185437 1.090083 2.815919 2.750723 3.914116 2.889448 5.135067 4.885627 4.090535 2.698574 4.934504 6.397574 4.148257 3.052813 1.770996 0.000000 5.167826 6.785947 3.538053 3.830239 4.715628 5.478166 2.027572 4.144330 5.079962 6.143403 2.189357 2.747072 1.088179 2.864239 4.203620 2.851446 3.184508 5.193088 4.150040 4.942908 5.146480 4.338346 6.136200 3.053705 2.973169 2.631684 0.000000 4.915126 7.890153 2.522775 2.783321 4.643090 4.820650 2.098562 4.054455 4.540520 6.165808 2.168911 2.760102 1.090073 3.478741 4.566720 4.089016 2.526578 5.819309 5.440885 5.184599 6.160522 4.022969 5.767975 2.418513 2.485339 3.230187 1.770800 0.000000 4.907716 4.860643 5.424181 5.116169 5.219067 6.693833 3.318598 4.016689 5.263232 5.441663 2.714705 3.100937 2.807798 2.148138 3.370014 1.083589 4.627273 3.862231 2.129813 4.176536 3.365446 5.397564 5.925580 3.754415 3.919367 2.548317 2.248389 3.790153 0.000000 2.807023 2.864297 7.472588 5.783220 5.127755 7.115878 5.601055 5.243596 5.756841 5.006414 4.721108 5.565741 5.798841 3.424721 2.156452 3.860086 6.134590 1.081312 3.405463 4.756238 2.153894 6.252748 5.582124 4.729516 6.542913 5.834476 6.201814 6.684521 4.943505 0.000000 5.622892 2.878039 7.323010 6.751461 5.966652 7.897861 5.080217 5.603327 6.829631 6.253882 4.682284 5.163255 5.035168 3.422847 3.857070 2.152559 6.287131 3.404139 1.082084 5.204965 2.155466 6.579129 7.099568 5.531826 6.143402 4.628017 4.605416 6.097094 2.457181 4.300220 0.000000 4.319065 5.333958 7.579299 6.451121 7.320523 8.785020 5.777975 2.129727 3.235776 2.154854 3.557110 2.843494 4.826303 3.143698 3.465923 3.291375 6.730299 3.921759 3.761621 1.078280 4.040015 7.740650 3.157005 4.086955 3.773569 2.627040 4.838506 5.442840 3.630927 4.612524 4.372073 0.000000 6.041049 7.657029 2.688087 3.332364 2.015957 2.015367 2.631686 7.474179 7.988161 9.105374 5.011487 6.420780 4.053100 5.122241 5.581241 5.395283 2.190830 6.221265 6.050011 8.200974 6.419301 1.089385 8.926298 5.055917 6.641158 6.733469 4.415978 4.389669 5.455603 6.830016 6.553159 8.212088 0.000000 4.377743 8.271384 8.340823 6.703323 8.470822 9.328342 7.398315 3.134996 2.099999 2.153177 5.104887 4.480302 6.494266 5.456500 5.191088 6.492173 7.681745 6.026086 7.191668 3.141167 6.968734 8.805031 1.078760 4.668911 4.693620 5.191552 7.096599 6.567188 6.974098 6.174035 8.093268 4.170210 9.651069 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2515664 0.1684413 0.1235995 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= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.16D-07 NBFU= 586 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= 602 602 602 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67596691182 -2061.67596691177 0.000000000058 -2061.67596691 2 2.055417749050e+03 -9.628305443627e+03 3.130329254926e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605265930 LenY= 6604891998 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10525 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= 800000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 4.62D-14 1.00D-09 XBig12= 1.89D+02 6.36D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 4.62D-14 1.00D-09 XBig12= 3.62D+01 1.15D+00. 102 vectors produced by pass 2 Test12= 4.62D-14 1.00D-09 XBig12= 3.42D-01 4.07D-02. 102 vectors produced by pass 3 Test12= 4.62D-14 1.00D-09 XBig12= 2.95D-03 4.26D-03. 102 vectors produced by pass 4 Test12= 4.62D-14 1.00D-09 XBig12= 8.27D-06 2.28D-04. 101 vectors produced by pass 5 Test12= 4.62D-14 1.00D-09 XBig12= 1.42D-08 7.31D-06. 52 vectors produced by pass 6 Test12= 4.62D-14 1.00D-09 XBig12= 2.24D-11 3.49D-07. 3 vectors produced by pass 7 Test12= 4.62D-14 1.00D-09 XBig12= 3.34D-14 1.52D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 666 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.87 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 253.640 44.851 290.685 15.364 -20.491 283.299 268.789 56.368 307.709 16.964 -25.240 314.090 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT108528.400S Wed Sep 15 07:16:29 2021 -6.02252907e-01 2.60155199e-01 -3.61486351e+00 2.53640016e+02 4.48511707e+01 2.90685006e+02 1.53639477e+01 -2.04907520e+01 2.83299479e+02 -7.8181 -0.0022 -0.0019 -0.0014 5.5113 7.7764 14.0926 25.3105 28.9783 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.5233 25.0083 28.7466 32.8876 45.1361 62.9585 70.4700 88.0806 111.7979 127.4189 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0.0026921 -0.0307526 0.0150784 0.1292653 -0.0827671 -0.0273155 -0.0856829 0.0627318 263.469853|-46.5909693|277.5091785|10.1561546|25.3343576|286.6454696 0.000001539 0.000000372 -0.000005270 -0.000003677 0.000002567 0.000010762 -0.000007456 0.000003924 -0.000002738 0.000008942 0.000003088 -0.000000514 0.000007185 -0.000000213 0.000011394 0.000018119 0.000001826 -0.000010343 0.000005200 -0.000008759 0.000014809 0.000002914 -0.000015913 -0.000021222 0.000010577 0.000011742 -0.000008739 -0.000009559 0.000009411 -0.000001708 -0.000002542 0.000001885 -0.000012485 -0.000002121 -0.000003453 0.000010359 -0.000014844 -0.000001720 0.000000041 0.000002525 -0.000003158 -0.000003291 -0.000000020 0.000003505 0.000017048 -0.000002207 0.000002888 0.000006978 0.000007245 -0.000000615 -0.000003752 -0.000003150 0.000004601 -0.000000680 0.000000866 0.000000416 0.000004543 0.000002808 0.000005922 -0.000008934 0.000003775 -0.000007819 0.000007266 -0.000032269 0.000014308 0.000013980 0.000004478 -0.000004029 -0.000003231 -0.000003647 0.000002512 0.000002323 0.000004016 -0.000001066 -0.000009395 0.000000813 -0.000008795 -0.000005741 -0.000003203 -0.000000497 -0.000003788 0.000002801 -0.000003096 -0.000004585 -0.000000247 -0.000008707 -0.000000029 0.000001756 0.000004645 0.000006153 -0.000001852 -0.000007129 0.000007341 -0.000002374 -0.000001139 -0.000004597 0.000003738 -0.000002341 0.000007510 -0.000000131 0.000004837 -0.000009466 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 15-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF730/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction tetraconazole CONF730 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2380.9162381644 34 34 34 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 -0.0430306464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.396491 0.000000 5.755288 8.780968 0.000000 3.747243 7.623528 2.181192 0.000000 4.434478 6.403281 3.543583 2.765875 0.000000 5.783486 8.583371 2.714738 2.730872 2.202211 0.000000 4.423416 6.610269 2.255730 2.261736 2.763494 3.517773 0.000000 3.694976 6.700807 6.251808 5.096167 6.694592 7.707588 4.932934 0.000000 3.721787 7.626153 6.528048 5.173606 7.101639 7.882647 5.571952 1.361927 0.000000 4.022324 6.560857 8.173473 6.676570 7.963341 9.217109 6.726289 2.193853 2.261499 0.000000 3.151352 6.084098 4.034090 3.064886 4.429817 5.438804 2.462556 2.475477 3.231610 4.322265 0.000000 4.041850 6.758630 5.117778 4.366881 5.971037 6.861336 3.800360 1.457598 2.461220 3.607681 1.543874 0.000000 4.377487 6.832530 2.892795 2.805689 4.099620 4.759086 1.462327 3.791793 4.512284 5.792343 1.529902 2.494695 0.000000 2.762919 4.567197 4.928889 3.790512 4.206451 5.764038 2.897771 3.000292 3.936908 4.241628 1.517728 2.523856 2.540018 0.000000 1.767523 4.010719 5.661359 4.084728 4.187464 5.930042 3.774556 3.500224 4.144533 4.082881 2.565677 3.529529 3.717795 1.398662 0.000000 4.036339 4.015606 5.554089 4.840538 4.764590 6.456492 3.343898 3.799753 4.968601 4.947243 2.529963 3.176336 3.042795 1.401149 2.382839 0.000000 4.595591 7.498233 1.378782 1.375634 2.362958 2.364877 1.337779 5.608428 5.965946 7.354227 3.244906 4.597806 2.400460 3.843561 4.422962 4.542164 0.000000 2.693112 2.719685 6.770258 5.257986 4.718361 6.716278 4.765375 4.569207 5.274904 4.684893 3.854083 4.706992 4.879281 2.449130 1.393895 2.778796 5.464853 0.000000 4.541001 2.730952 6.675378 5.870566 5.244102 7.190787 4.422136 4.801389 5.950356 5.463289 3.824663 4.438146 4.372809 2.445433 2.774999 1.388760 5.559803 2.423738 0.000000 3.864272 5.997019 7.314993 6.042708 7.245320 8.538681 5.731126 1.343864 2.209464 1.327768 3.329023 2.520882 4.724448 3.245915 3.454629 3.798954 6.516564 4.167274 4.457369 0.000000 3.988505 1.762781 7.196895 6.026125 5.205176 7.290975 5.013523 5.108034 6.062060 5.331451 4.321374 5.054855 5.119502 2.804427 2.387240 2.388585 5.941414 1.386969 1.390576 4.603642 0.000000 5.170938 7.466412 2.365325 2.383306 1.365350 1.365132 2.344829 6.859542 7.238956 8.414779 4.466929 5.931173 3.728945 4.650700 4.962634 5.192494 1.539007 5.716278 5.917894 7.614948 6.137056 0.000000 3.886817 7.496781 7.684923 6.146858 7.827238 8.793347 6.573183 2.094741 1.321206 1.362230 4.195554 3.493288 5.610598 4.517253 4.402167 5.483466 6.994117 5.283083 6.223551 2.099513 6.118979 8.147294 0.000000 2.577992 6.547519 3.888904 2.455185 4.258090 5.065777 2.754540 2.654856 2.937556 4.320189 1.088004 2.137046 2.126871 2.140995 2.657659 3.412734 3.086323 4.047944 4.582984 3.607303 4.812308 4.313460 3.916507 0.000000 4.724682 7.827634 4.922925 4.421048 6.398765 6.953085 4.071828 2.068748 2.606276 4.235839 2.179368 1.089795 2.669612 3.469602 4.464087 4.141065 4.686632 5.714732 5.456204 3.317817 6.108445 6.148125 3.831310 2.500668 0.000000 4.786072 6.556282 5.635241 5.145056 6.431149 7.452506 4.124053 2.069431 3.298251 3.958682 2.185437 1.090083 2.815919 2.750723 3.914116 2.889448 5.135067 4.885627 4.090535 2.698574 4.934504 6.397574 4.148257 3.052813 1.770996 0.000000 5.167826 6.785947 3.538053 3.830239 4.715628 5.478166 2.027572 4.144330 5.079962 6.143403 2.189357 2.747072 1.088179 2.864239 4.203620 2.851446 3.184508 5.193088 4.150040 4.942908 5.146480 4.338346 6.136200 3.053705 2.973169 2.631684 0.000000 4.915126 7.890153 2.522775 2.783321 4.643090 4.820650 2.098562 4.054455 4.540520 6.165808 2.168911 2.760102 1.090073 3.478741 4.566720 4.089016 2.526578 5.819309 5.440885 5.184599 6.160522 4.022969 5.767975 2.418513 2.485339 3.230187 1.770800 0.000000 4.907716 4.860643 5.424181 5.116169 5.219067 6.693833 3.318598 4.016689 5.263232 5.441663 2.714705 3.100937 2.807798 2.148138 3.370014 1.083589 4.627273 3.862231 2.129813 4.176536 3.365446 5.397564 5.925580 3.754415 3.919367 2.548317 2.248389 3.790153 0.000000 2.807023 2.864297 7.472588 5.783220 5.127755 7.115878 5.601055 5.243596 5.756841 5.006414 4.721108 5.565741 5.798841 3.424721 2.156452 3.860086 6.134590 1.081312 3.405463 4.756238 2.153894 6.252748 5.582124 4.729516 6.542913 5.834476 6.201814 6.684521 4.943505 0.000000 5.622892 2.878039 7.323010 6.751461 5.966652 7.897861 5.080217 5.603327 6.829631 6.253882 4.682284 5.163255 5.035168 3.422847 3.857070 2.152559 6.287131 3.404139 1.082084 5.204965 2.155466 6.579129 7.099568 5.531826 6.143402 4.628017 4.605416 6.097094 2.457181 4.300220 0.000000 4.319065 5.333958 7.579299 6.451121 7.320523 8.785020 5.777975 2.129727 3.235776 2.154854 3.557110 2.843494 4.826303 3.143698 3.465923 3.291375 6.730299 3.921759 3.761621 1.078280 4.040015 7.740650 3.157005 4.086955 3.773569 2.627040 4.838506 5.442840 3.630927 4.612524 4.372073 0.000000 6.041049 7.657029 2.688087 3.332364 2.015957 2.015367 2.631686 7.474179 7.988161 9.105374 5.011487 6.420780 4.053100 5.122241 5.581241 5.395283 2.190830 6.221265 6.050011 8.200974 6.419301 1.089385 8.926298 5.055917 6.641158 6.733469 4.415978 4.389669 5.455603 6.830016 6.553159 8.212088 0.000000 4.377743 8.271384 8.340823 6.703323 8.470822 9.328342 7.398315 3.134996 2.099999 2.153177 5.104887 4.480302 6.494266 5.456500 5.191088 6.492173 7.681745 6.026086 7.191668 3.141167 6.968734 8.805031 1.078760 4.668911 4.693620 5.191552 7.096599 6.567188 6.974098 6.174035 8.093268 4.170210 9.651069 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2515664 0.1684413 0.1235995 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= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.16D-07 NBFU= 586 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= 602 602 602 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67596691178 -2061.67596691 1 2.055417749101e+03 -9.628305442527e+03 3.130329253775e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605265930 LenY= 6604891998 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. PT1116.700S Wed Sep 15 07:17:54 2021 GINC-DUBNIO PAULAPLA 15-Sep-2021 0 Wavefunction tetraconazoleCONF730 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6759669 RMSD=3.293e-09 Dipole=0.8961115,-0.104726,3.5614104 Quadrupole=-12.1197468,-2.090528,14.2102748,-1.9188267,4.1275788,-4.6861628 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.8901660201 -0.2638360573 -2.0774152419 0 -3.2076609694 3.6861673672 0.7771965834 0 4.2632182633 -0.9127668628 0.4014677858 0 2.6959633275 -0.7539280062 -1.107200252 0 2.7364842541 2.004492864 -0.9083628002 0 4.6872678184 1.0955371259 -1.3752429555 0 2.2967816551 0.0314054618 0.9759114421 0 -1.6865003551 -2.8318424845 0.4571536734 0 -1.5808406395 -3.627868235 -0.6428574251 0 -3.6529575015 -2.7316865435 -0.5103207149 0 0.2576213214 -1.3133443241 0.6634123211 0 -0.5246742151 -2.4973979423 1.2713404615 0 1.5708555144 -1.1533315273 1.4317956151 0 -0.5825773422 -0.0494010394 0.6599422156 0 -1.14664023 0.4913839038 -0.5000750884 0 -0.8757234632 0.603220529 1.8646700805 0 3.204066869 -0.1239794096 0.0051691404 0 -1.9479131636 1.6318358862 -0.4835352264 0 -1.6704573014 1.7406689044 1.9218091457 0 -2.9186758992 -2.2978014039 0.5072951814 0 -2.1961999153 2.2430149443 0.736504993 0 3.7553261503 1.257245313 -0.390905765 0 -2.7838647873 -3.537778313 -1.1815615335 0 0.5089815075 -1.5828682054 -0.3602711056 0 0.1071975795 -3.3835145122 1.3278003541 0 -0.8790564179 -2.2571117285 2.273816178 0 1.41112301 -0.9794838709 2.4940555297 0 2.1965919314 -2.0377535995 1.3113319636 0 -0.4764696834 0.2056392026 2.7902460899 0 -2.3676655908 2.0245435241 -1.3994091677 0 -1.877714478 2.222610605 2.868213786 0 -3.2303881307 -1.6231715231 1.2885753717 0 4.1999183273 1.7739614369 0.4588602883 0 -3.0453747269 -4.0743090854 -2.0801550973 Gaussian 16 15-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF730/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum tetraconazole CONF730 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 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 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 611 A 588 A 588 950 611 94 94 2380.9162381644 34 34 34 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 -0.0430306464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.396491 0.000000 5.755288 8.780968 0.000000 3.747243 7.623528 2.181192 0.000000 4.434478 6.403281 3.543583 2.765875 0.000000 5.783486 8.583371 2.714738 2.730872 2.202211 0.000000 4.423416 6.610269 2.255730 2.261736 2.763494 3.517773 0.000000 3.694976 6.700807 6.251808 5.096167 6.694592 7.707588 4.932934 0.000000 3.721787 7.626153 6.528048 5.173606 7.101639 7.882647 5.571952 1.361927 0.000000 4.022324 6.560857 8.173473 6.676570 7.963341 9.217109 6.726289 2.193853 2.261499 0.000000 3.151352 6.084098 4.034090 3.064886 4.429817 5.438804 2.462556 2.475477 3.231610 4.322265 0.000000 4.041850 6.758630 5.117778 4.366881 5.971037 6.861336 3.800360 1.457598 2.461220 3.607681 1.543874 0.000000 4.377487 6.832530 2.892795 2.805689 4.099620 4.759086 1.462327 3.791793 4.512284 5.792343 1.529902 2.494695 0.000000 2.762919 4.567197 4.928889 3.790512 4.206451 5.764038 2.897771 3.000292 3.936908 4.241628 1.517728 2.523856 2.540018 0.000000 1.767523 4.010719 5.661359 4.084728 4.187464 5.930042 3.774556 3.500224 4.144533 4.082881 2.565677 3.529529 3.717795 1.398662 0.000000 4.036339 4.015606 5.554089 4.840538 4.764590 6.456492 3.343898 3.799753 4.968601 4.947243 2.529963 3.176336 3.042795 1.401149 2.382839 0.000000 4.595591 7.498233 1.378782 1.375634 2.362958 2.364877 1.337779 5.608428 5.965946 7.354227 3.244906 4.597806 2.400460 3.843561 4.422962 4.542164 0.000000 2.693112 2.719685 6.770258 5.257986 4.718361 6.716278 4.765375 4.569207 5.274904 4.684893 3.854083 4.706992 4.879281 2.449130 1.393895 2.778796 5.464853 0.000000 4.541001 2.730952 6.675378 5.870566 5.244102 7.190787 4.422136 4.801389 5.950356 5.463289 3.824663 4.438146 4.372809 2.445433 2.774999 1.388760 5.559803 2.423738 0.000000 3.864272 5.997019 7.314993 6.042708 7.245320 8.538681 5.731126 1.343864 2.209464 1.327768 3.329023 2.520882 4.724448 3.245915 3.454629 3.798954 6.516564 4.167274 4.457369 0.000000 3.988505 1.762781 7.196895 6.026125 5.205176 7.290975 5.013523 5.108034 6.062060 5.331451 4.321374 5.054855 5.119502 2.804427 2.387240 2.388585 5.941414 1.386969 1.390576 4.603642 0.000000 5.170938 7.466412 2.365325 2.383306 1.365350 1.365132 2.344829 6.859542 7.238956 8.414779 4.466929 5.931173 3.728945 4.650700 4.962634 5.192494 1.539007 5.716278 5.917894 7.614948 6.137056 0.000000 3.886817 7.496781 7.684923 6.146858 7.827238 8.793347 6.573183 2.094741 1.321206 1.362230 4.195554 3.493288 5.610598 4.517253 4.402167 5.483466 6.994117 5.283083 6.223551 2.099513 6.118979 8.147294 0.000000 2.577992 6.547519 3.888904 2.455185 4.258090 5.065777 2.754540 2.654856 2.937556 4.320189 1.088004 2.137046 2.126871 2.140995 2.657659 3.412734 3.086323 4.047944 4.582984 3.607303 4.812308 4.313460 3.916507 0.000000 4.724682 7.827634 4.922925 4.421048 6.398765 6.953085 4.071828 2.068748 2.606276 4.235839 2.179368 1.089795 2.669612 3.469602 4.464087 4.141065 4.686632 5.714732 5.456204 3.317817 6.108445 6.148125 3.831310 2.500668 0.000000 4.786072 6.556282 5.635241 5.145056 6.431149 7.452506 4.124053 2.069431 3.298251 3.958682 2.185437 1.090083 2.815919 2.750723 3.914116 2.889448 5.135067 4.885627 4.090535 2.698574 4.934504 6.397574 4.148257 3.052813 1.770996 0.000000 5.167826 6.785947 3.538053 3.830239 4.715628 5.478166 2.027572 4.144330 5.079962 6.143403 2.189357 2.747072 1.088179 2.864239 4.203620 2.851446 3.184508 5.193088 4.150040 4.942908 5.146480 4.338346 6.136200 3.053705 2.973169 2.631684 0.000000 4.915126 7.890153 2.522775 2.783321 4.643090 4.820650 2.098562 4.054455 4.540520 6.165808 2.168911 2.760102 1.090073 3.478741 4.566720 4.089016 2.526578 5.819309 5.440885 5.184599 6.160522 4.022969 5.767975 2.418513 2.485339 3.230187 1.770800 0.000000 4.907716 4.860643 5.424181 5.116169 5.219067 6.693833 3.318598 4.016689 5.263232 5.441663 2.714705 3.100937 2.807798 2.148138 3.370014 1.083589 4.627273 3.862231 2.129813 4.176536 3.365446 5.397564 5.925580 3.754415 3.919367 2.548317 2.248389 3.790153 0.000000 2.807023 2.864297 7.472588 5.783220 5.127755 7.115878 5.601055 5.243596 5.756841 5.006414 4.721108 5.565741 5.798841 3.424721 2.156452 3.860086 6.134590 1.081312 3.405463 4.756238 2.153894 6.252748 5.582124 4.729516 6.542913 5.834476 6.201814 6.684521 4.943505 0.000000 5.622892 2.878039 7.323010 6.751461 5.966652 7.897861 5.080217 5.603327 6.829631 6.253882 4.682284 5.163255 5.035168 3.422847 3.857070 2.152559 6.287131 3.404139 1.082084 5.204965 2.155466 6.579129 7.099568 5.531826 6.143402 4.628017 4.605416 6.097094 2.457181 4.300220 0.000000 4.319065 5.333958 7.579299 6.451121 7.320523 8.785020 5.777975 2.129727 3.235776 2.154854 3.557110 2.843494 4.826303 3.143698 3.465923 3.291375 6.730299 3.921759 3.761621 1.078280 4.040015 7.740650 3.157005 4.086955 3.773569 2.627040 4.838506 5.442840 3.630927 4.612524 4.372073 0.000000 6.041049 7.657029 2.688087 3.332364 2.015957 2.015367 2.631686 7.474179 7.988161 9.105374 5.011487 6.420780 4.053100 5.122241 5.581241 5.395283 2.190830 6.221265 6.050011 8.200974 6.419301 1.089385 8.926298 5.055917 6.641158 6.733469 4.415978 4.389669 5.455603 6.830016 6.553159 8.212088 0.000000 4.377743 8.271384 8.340823 6.703323 8.470822 9.328342 7.398315 3.134996 2.099999 2.153177 5.104887 4.480302 6.494266 5.456500 5.191088 6.492173 7.681745 6.026086 7.191668 3.141167 6.968734 8.805031 1.078760 4.668911 4.693620 5.191552 7.096599 6.567188 6.974098 6.174035 8.093268 4.170210 9.651069 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2515664 0.1684413 0.1235995 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= 588 RedAO= T EigKep= 1.24D-06 NBF= 588 NBsUse= 586 1.00D-06 EigRej= 6.16D-07 NBFU= 586 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= 602 602 602 602 602 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67596691178 -2061.67596691164 0.000000000132 -2061.67596691 2 2.055417749068e+03 -9.628305442785e+03 3.130329254065e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605265930 LenY= 6604891998 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9759 249.17 0.0132 0.000 93 95 0.19254 93 96 -0.33618 94 95 0.53301 94 96 0.23417 -2061.49310671 2 Singlet-A 5.5088 225.07 0.0949 0.000 93 95 0.35904 94 95 -0.29666 94 96 0.51338 3 Singlet-A 5.6798 218.29 0.0003 0.000 94 97 0.46835 94 98 0.50790 4 Singlet-A 5.8322 212.59 0.0185 0.000 92 95 0.61938 93 95 -0.27608 94 96 0.16146 5 Singlet-A 5.9218 209.37 0.2067 0.000 92 96 -0.39874 93 96 0.41275 94 95 0.18451 94 97 -0.24644 94 98 0.23447 6 Singlet-A 5.9780 207.40 0.0033 0.000 92 95 -0.13162 92 96 -0.37281 93 95 -0.10270 93 97 0.11543 94 97 0.39701 94 98 -0.37036 7 Singlet-A 5.9880 207.05 0.0009 0.000 92 96 0.17443 93 97 0.43819 93 98 0.48413 8 Singlet-A 6.0944 203.44 0.2539 0.000 92 95 0.29227 92 96 -0.11315 93 95 0.47043 94 96 -0.35911 9 Singlet-A 6.1834 200.51 0.5033 0.000 90 95 -0.11618 92 96 0.37450 93 96 0.41816 94 95 0.27018 94 97 0.19264 94 98 -0.14429 10 Singlet-A 6.3044 196.66 0.0231 0.000 91 95 0.39114 91 97 -0.37138 91 98 0.24815 93 97 0.26445 93 98 -0.22546 PT50730.400S Wed Sep 15 08:11:15 2021 GINC-DUBNIO PAULAPLA 15-Sep-2021 0 Electronic spectrum tetraconazole CONF730 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.6759669 RMSD=5.362e-10 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.8901660201 -0.2638360573 -2.0774152419 0 -3.2076609694 3.6861673672 0.7771965834 0 4.2632182633 -0.9127668628 0.4014677858 0 2.6959633275 -0.7539280062 -1.107200252 0 2.7364842541 2.004492864 -0.9083628002 0 4.6872678184 1.0955371259 -1.3752429555 0 2.2967816551 0.0314054618 0.9759114421 0 -1.6865003551 -2.8318424845 0.4571536734 0 -1.5808406395 -3.627868235 -0.6428574251 0 -3.6529575015 -2.7316865435 -0.5103207149 0 0.2576213214 -1.3133443241 0.6634123211 0 -0.5246742151 -2.4973979423 1.2713404615 0 1.5708555144 -1.1533315273 1.4317956151 0 -0.5825773422 -0.0494010394 0.6599422156 0 -1.14664023 0.4913839038 -0.5000750884 0 -0.8757234632 0.603220529 1.8646700805 0 3.204066869 -0.1239794096 0.0051691404 0 -1.9479131636 1.6318358862 -0.4835352264 0 -1.6704573014 1.7406689044 1.9218091457 0 -2.9186758992 -2.2978014039 0.5072951814 0 -2.1961999153 2.2430149443 0.736504993 0 3.7553261503 1.257245313 -0.390905765 0 -2.7838647873 -3.537778313 -1.1815615335 0 0.5089815075 -1.5828682054 -0.3602711056 0 0.1071975795 -3.3835145122 1.3278003541 0 -0.8790564179 -2.2571117285 2.273816178 0 1.41112301 -0.9794838709 2.4940555297 0 2.1965919314 -2.0377535995 1.3113319636 0 -0.4764696834 0.2056392026 2.7902460899 0 -2.3676655908 2.0245435241 -1.3994091677 0 -1.877714478 2.222610605 2.868213786 0 -3.2303881307 -1.6231715231 1.2885753717 0 4.1999183273 1.7739614369 0.4588602883 0 -3.0453747269 -4.0743090854 -2.0801550973 Gaussian 16 15-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C13H11Cl2F4N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/tetraconazole/water/CONF730/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point tetraconazole CONF730 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 35 19 19 19 19 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 18.9984033 18.9984033 18.9984033 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 1 1 1 1 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 6.7500000 6.7500000 6.7500000 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 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 1150 A 1012 A 1012 1489 1150 94 94 2380.9162381644 34 34 34 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 -0.0430306464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.396491 0.000000 5.755288 8.780968 0.000000 3.747243 7.623528 2.181192 0.000000 4.434478 6.403281 3.543583 2.765875 0.000000 5.783486 8.583371 2.714738 2.730872 2.202211 0.000000 4.423416 6.610269 2.255730 2.261736 2.763494 3.517773 0.000000 3.694976 6.700807 6.251808 5.096167 6.694592 7.707588 4.932934 0.000000 3.721787 7.626153 6.528048 5.173606 7.101639 7.882647 5.571952 1.361927 0.000000 4.022324 6.560857 8.173473 6.676570 7.963341 9.217109 6.726289 2.193853 2.261499 0.000000 3.151352 6.084098 4.034090 3.064886 4.429817 5.438804 2.462556 2.475477 3.231610 4.322265 0.000000 4.041850 6.758630 5.117778 4.366881 5.971037 6.861336 3.800360 1.457598 2.461220 3.607681 1.543874 0.000000 4.377487 6.832530 2.892795 2.805689 4.099620 4.759086 1.462327 3.791793 4.512284 5.792343 1.529902 2.494695 0.000000 2.762919 4.567197 4.928889 3.790512 4.206451 5.764038 2.897771 3.000292 3.936908 4.241628 1.517728 2.523856 2.540018 0.000000 1.767523 4.010719 5.661359 4.084728 4.187464 5.930042 3.774556 3.500224 4.144533 4.082881 2.565677 3.529529 3.717795 1.398662 0.000000 4.036339 4.015606 5.554089 4.840538 4.764590 6.456492 3.343898 3.799753 4.968601 4.947243 2.529963 3.176336 3.042795 1.401149 2.382839 0.000000 4.595591 7.498233 1.378782 1.375634 2.362958 2.364877 1.337779 5.608428 5.965946 7.354227 3.244906 4.597806 2.400460 3.843561 4.422962 4.542164 0.000000 2.693112 2.719685 6.770258 5.257986 4.718361 6.716278 4.765375 4.569207 5.274904 4.684893 3.854083 4.706992 4.879281 2.449130 1.393895 2.778796 5.464853 0.000000 4.541001 2.730952 6.675378 5.870566 5.244102 7.190787 4.422136 4.801389 5.950356 5.463289 3.824663 4.438146 4.372809 2.445433 2.774999 1.388760 5.559803 2.423738 0.000000 3.864272 5.997019 7.314993 6.042708 7.245320 8.538681 5.731126 1.343864 2.209464 1.327768 3.329023 2.520882 4.724448 3.245915 3.454629 3.798954 6.516564 4.167274 4.457369 0.000000 3.988505 1.762781 7.196895 6.026125 5.205176 7.290975 5.013523 5.108034 6.062060 5.331451 4.321374 5.054855 5.119502 2.804427 2.387240 2.388585 5.941414 1.386969 1.390576 4.603642 0.000000 5.170938 7.466412 2.365325 2.383306 1.365350 1.365132 2.344829 6.859542 7.238956 8.414779 4.466929 5.931173 3.728945 4.650700 4.962634 5.192494 1.539007 5.716278 5.917894 7.614948 6.137056 0.000000 3.886817 7.496781 7.684923 6.146858 7.827238 8.793347 6.573183 2.094741 1.321206 1.362230 4.195554 3.493288 5.610598 4.517253 4.402167 5.483466 6.994117 5.283083 6.223551 2.099513 6.118979 8.147294 0.000000 2.577992 6.547519 3.888904 2.455185 4.258090 5.065777 2.754540 2.654856 2.937556 4.320189 1.088004 2.137046 2.126871 2.140995 2.657659 3.412734 3.086323 4.047944 4.582984 3.607303 4.812308 4.313460 3.916507 0.000000 4.724682 7.827634 4.922925 4.421048 6.398765 6.953085 4.071828 2.068748 2.606276 4.235839 2.179368 1.089795 2.669612 3.469602 4.464087 4.141065 4.686632 5.714732 5.456204 3.317817 6.108445 6.148125 3.831310 2.500668 0.000000 4.786072 6.556282 5.635241 5.145056 6.431149 7.452506 4.124053 2.069431 3.298251 3.958682 2.185437 1.090083 2.815919 2.750723 3.914116 2.889448 5.135067 4.885627 4.090535 2.698574 4.934504 6.397574 4.148257 3.052813 1.770996 0.000000 5.167826 6.785947 3.538053 3.830239 4.715628 5.478166 2.027572 4.144330 5.079962 6.143403 2.189357 2.747072 1.088179 2.864239 4.203620 2.851446 3.184508 5.193088 4.150040 4.942908 5.146480 4.338346 6.136200 3.053705 2.973169 2.631684 0.000000 4.915126 7.890153 2.522775 2.783321 4.643090 4.820650 2.098562 4.054455 4.540520 6.165808 2.168911 2.760102 1.090073 3.478741 4.566720 4.089016 2.526578 5.819309 5.440885 5.184599 6.160522 4.022969 5.767975 2.418513 2.485339 3.230187 1.770800 0.000000 4.907716 4.860643 5.424181 5.116169 5.219067 6.693833 3.318598 4.016689 5.263232 5.441663 2.714705 3.100937 2.807798 2.148138 3.370014 1.083589 4.627273 3.862231 2.129813 4.176536 3.365446 5.397564 5.925580 3.754415 3.919367 2.548317 2.248389 3.790153 0.000000 2.807023 2.864297 7.472588 5.783220 5.127755 7.115878 5.601055 5.243596 5.756841 5.006414 4.721108 5.565741 5.798841 3.424721 2.156452 3.860086 6.134590 1.081312 3.405463 4.756238 2.153894 6.252748 5.582124 4.729516 6.542913 5.834476 6.201814 6.684521 4.943505 0.000000 5.622892 2.878039 7.323010 6.751461 5.966652 7.897861 5.080217 5.603327 6.829631 6.253882 4.682284 5.163255 5.035168 3.422847 3.857070 2.152559 6.287131 3.404139 1.082084 5.204965 2.155466 6.579129 7.099568 5.531826 6.143402 4.628017 4.605416 6.097094 2.457181 4.300220 0.000000 4.319065 5.333958 7.579299 6.451121 7.320523 8.785020 5.777975 2.129727 3.235776 2.154854 3.557110 2.843494 4.826303 3.143698 3.465923 3.291375 6.730299 3.921759 3.761621 1.078280 4.040015 7.740650 3.157005 4.086955 3.773569 2.627040 4.838506 5.442840 3.630927 4.612524 4.372073 0.000000 6.041049 7.657029 2.688087 3.332364 2.015957 2.015367 2.631686 7.474179 7.988161 9.105374 5.011487 6.420780 4.053100 5.122241 5.581241 5.395283 2.190830 6.221265 6.050011 8.200974 6.419301 1.089385 8.926298 5.055917 6.641158 6.733469 4.415978 4.389669 5.455603 6.830016 6.553159 8.212088 0.000000 4.377743 8.271384 8.340823 6.703323 8.470822 9.328342 7.398315 3.134996 2.099999 2.153177 5.104887 4.480302 6.494266 5.456500 5.191088 6.492173 7.681745 6.026086 7.191668 3.141167 6.968734 8.805031 1.078760 4.668911 4.693620 5.191552 7.096599 6.567188 6.974098 6.174035 8.093268 4.170210 9.651069 0.000000 C13H11Cl2F4N3O 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 0 361.0582127999998 AuxInfo=1/0/N:19,16,18,12,13,23,20,11,21,14,15,22,17,2,1,5,6,3,4,10,9,8,7/E:(16,17)(18,19)/CRV:1.3,2.3,3.3,6.3,7.3,9.3,10.3,11.3,20.2,21.2/rA:34ClClFFFFONN2N2CCCC3C3C3CC3C3C3C3CC3HHHHHHHHHHH/rB:;;;;;;;s8;;;s8s11;s7s11;s11;s1s14;s14;s3s4s7;s15;s16;s8s10;s2s18s19;s5s6s17;s9s10;s11;s12;s12;s13;s13;s16;s18;s19;s20;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2515664 0.1684413 0.1235995 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= 1012 RedAO= T EigKep= 1.02D-06 NBF= 1012 NBsUse= 1009 1.00D-06 EigRej= 5.96D-07 NBFU= 1009 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= 1125 1125 1125 1125 1125 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -2061.67905389829 -2061.75963253278 -0.080578634484 -2061.75951968167 0.000112851101 -2061.76038219891 -0.000862517236 -2061.76044057271 -0.000058373802 -2061.76044395207 -0.000003379354 -2061.76044481273 -0.000000860663 -2061.76044485983 -0.000000047099 -2061.76044486812 -0.000000008295 -2061.76044486837 -0.000000000248 -2061.76044486878 -0.000000000404 -2061.76044486859 0.000000000185 -2061.76044487 12 2.055000364668e+03 -9.628515967740e+03 3.130872685463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603355210 LenY= 6602031560 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. PT48679.100S Wed Sep 15 09:02:14 2021 GINC-DUBNIO PAULAPLA 15-Sep-2021 0 Single Point tetraconazole CONF730 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2061.7604449 RMSD=4.191e-09 Dipole=0.9017027,-0.1030187,3.4868336 Quadrupole=-11.8860924,-2.1308247,14.0169171,-1.8648203,3.8432439,-4.6602828 PG=C01 [X(C13H11Cl2F4N3O1)] 0 -0.8901660201 -0.2638360573 -2.0774152419 0 -3.2076609694 3.6861673672 0.7771965834 0 4.2632182633 -0.9127668628 0.4014677858 0 2.6959633275 -0.7539280062 -1.107200252 0 2.7364842541 2.004492864 -0.9083628002 0 4.6872678184 1.0955371259 -1.3752429555 0 2.2967816551 0.0314054618 0.9759114421 0 -1.6865003551 -2.8318424845 0.4571536734 0 -1.5808406395 -3.627868235 -0.6428574251 0 -3.6529575015 -2.7316865435 -0.5103207149 0 0.2576213214 -1.3133443241 0.6634123211 0 -0.5246742151 -2.4973979423 1.2713404615 0 1.5708555144 -1.1533315273 1.4317956151 0 -0.5825773422 -0.0494010394 0.6599422156 0 -1.14664023 0.4913839038 -0.5000750884 0 -0.8757234632 0.603220529 1.8646700805 0 3.204066869 -0.1239794096 0.0051691404 0 -1.9479131636 1.6318358862 -0.4835352264 0 -1.6704573014 1.7406689044 1.9218091457 0 -2.9186758992 -2.2978014039 0.5072951814 0 -2.1961999153 2.2430149443 0.736504993 0 3.7553261503 1.257245313 -0.390905765 0 -2.7838647873 -3.537778313 -1.1815615335 0 0.5089815075 -1.5828682054 -0.3602711056 0 0.1071975795 -3.3835145122 1.3278003541 0 -0.8790564179 -2.2571117285 2.273816178 0 1.41112301 -0.9794838709 2.4940555297 0 2.1965919314 -2.0377535995 1.3113319636 0 -0.4764696834 0.2056392026 2.7902460899 0 -2.3676655908 2.0245435241 -1.3994091677 0 -1.877714478 2.222610605 2.868213786 0 -3.2303881307 -1.6231715231 1.2885753717 0 4.1999183273 1.7739614369 0.4588602883 0 -3.0453747269 -4.0743090854 -2.0801550973