Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization difenoconazole_RS CONF115 water EM64L-G16RevC.01 20-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 44 44 105 105 712 (5D, 7F) 6-311+G(d,p) 126 126 C1[X(C19H17Cl2N3O3)] C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 389.12759999999975 0 1 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2557209/Gau-26716.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2557209/" chk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF115/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization difenoconazole_RS CONF115 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7342 1.7325 1.3994 1.4298 1.3956 1.418 1.3648 1.3711 1.3354 1.4383 1.3327 1.3072 1.3103 1.3456 1.5311 1.5282 1.5255 1.5129 1.0924 1.0882 1.0888 1.0894 1.0949 1.3938 1.3919 1.0901 1.0907 1.0914 1.3849 1.3844 1.0809 1.386 1.0817 1.3868 1.0816 1.0778 1.0785 1.3866 1.3886 1.3858 1.0818 1.3859 1.0819 1.3853 1.081 1.3859 1.081 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.808 106.3281 120.7669 122.5376 109.7028 127.5453 102.193 101.7823 106.1691 110.4333 111.0329 108.369 111.3023 109.4648 102.7611 110.5767 108.5216 113.6724 111.0223 109.9862 112.1777 108.2816 108.7329 110.3877 109.85 107.2659 102.8294 108.6616 111.2962 113.4243 111.9322 108.5897 123.3631 119.8843 116.7388 111.3096 109.6314 111.7823 107.6694 108.4633 107.8358 121.774 116.2019 122.0066 122.5898 119.4726 117.9356 119.4669 120.5804 119.9511 118.9379 119.4576 121.6041 116.2249 123.4824 120.245 110.6561 122.9776 126.3434 115.6515 121.3402 123.001 116.8587 122.5142 120.5372 119.8906 120.2022 119.9056 119.578 121.3724 119.048 119.4447 119.7197 120.834 119.695 119.5281 120.7738 119.601 119.5512 120.8473 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -15.6427 -132.9116 105.4711 -5.7338 115.9178 -123.3653 32.2737 150.9126 -88.6668 -34.9518 -155.4329 85.0429 147.4543 -35.0575 143.0655 -40.3699 -175.6839 -0.6349 90.9608 -146.9749 -30.7368 -83.1574 38.9069 155.1449 1.2027 179.5645 175.9376 -5.7006 -0.1148 -179.1583 -1.1628 -179.4566 0.8008 179.8267 52.0957 -68.7607 173.1522 -63.8066 175.337 57.2499 174.6359 53.7795 -64.3077 48.2059 -133.1935 166.2511 -15.1483 -73.9762 104.6245 24.4109 141.5601 -95.1433 -95.1111 22.0382 145.3347 140.2581 -102.5927 20.7038 54.4472 173.4627 -67.0164 169.4204 -71.5641 47.9567 -65.3935 53.622 173.1428 0.3655 178.7878 -178.2759 0.1463 -179.8583 0.6628 -1.167 179.3541 179.2797 -1.1716 0.7746 -179.6767 1.2353 -178.5396 -179.2782 0.9469 176.8594 -0.7156 -2.6921 179.7329 -177.6483 -0.2567 2.1216 179.5132 176.5943 -2.941 -0.0423 -179.5776 -177.1055 2.4274 -0.664 178.8689 0.708 -179.7381 -179.7554 -0.2014 0.6966 -179.9386 -178.8472 0.5176 179.58 -0.6762 0.0311 179.775 179.7148 -0.0292 0.3581 -179.3858 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 739 A 712 A 1142 739 2697.4936232968 44 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= 712 RedAO= T EigKep= 1.45D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.16D-07 NBFU= 709 Berny optimization. local minimum Step number 38 out of a maximum of 252 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00089 0.00182 0.00281 0.00620 0.00820 0.00974 0.01328 0.01540 0.01740 0.01996 0.02157 0.02210 0.02240 0.02256 0.02268 0.02271 0.02273 0.02276 0.02279 0.02288 0.02299 0.02327 0.02371 0.02421 0.02637 0.02667 0.02694 0.02850 0.03408 0.03929 0.04759 0.04837 0.05163 0.05450 0.05657 0.05676 0.05850 0.06052 0.06994 0.07759 0.08600 0.09594 0.10071 0.10877 0.11530 0.11808 0.12650 0.15047 0.15314 0.15620 0.15723 0.15803 0.15933 0.15980 0.16000 0.16024 0.16031 0.16057 0.16123 0.16303 0.17329 0.18958 0.20225 0.21292 0.21753 0.22260 0.23012 0.23173 0.23778 0.24177 0.24367 0.24709 0.25098 0.25262 0.25881 0.26132 0.26983 0.27913 0.28378 0.30808 0.31562 0.31987 0.33123 0.34202 0.34291 0.34493 0.34621 0.34739 0.34806 0.34887 0.34967 0.35618 0.35769 0.35794 0.35799 0.35862 0.35910 0.35997 0.36134 0.36283 0.36514 0.37000 0.38677 0.40410 0.41007 0.43173 0.43800 0.44062 0.44315 0.45128 0.45428 0.46455 0.47653 0.47810 0.48063 0.48209 0.48793 0.49428 0.50196 0.51092 0.51577 0.53140 0.53832 0.57297 0.60002 0.63032 -1.31477246e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34461 3.33963 2.69084 2.75302 2.67212 2.71954 2.61495 2.63587 2.57449 2.74267 2.53956 2.49683 2.50691 2.57502 2.90928 2.90678 2.88893 2.86784 2.06257 2.05515 2.05732 2.05718 2.06716 2.64915 2.64299 2.06417 2.06690 2.06466 2.62605 2.62674 2.04419 2.62929 2.04437 2.63006 2.04448 2.03718 2.03866 2.62537 2.63157 2.63418 2.04632 2.62980 2.04671 2.62767 2.04537 2.63129 2.04530 1.91303 1.85467 2.07985 2.14043 1.91090 2.22880 1.79036 1.79037 1.84688 1.93397 1.93922 1.88253 1.94427 1.91543 1.78957 1.92161 1.87148 1.99308 1.94288 1.93618 1.97036 1.88258 1.89768 1.91812 1.89625 1.89762 1.79339 1.88341 1.92314 1.98250 1.95355 1.92233 2.16797 2.07900 2.03588 1.92801 1.91150 1.93502 1.89281 1.89992 1.89579 2.13267 2.01941 2.13097 2.14046 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-0.00005 -0.00006 -0.00005 -0.00005 -0.00005 -0.00004 -0.00005 0.00003 0.00001 0.00002 -0.00000 0.00001 0.00002 0.00002 0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00004 0.00002 0.00002 -0.00002 -0.00002 -0.00004 -0.00004 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 3.34461 3.33964 2.69085 2.75301 2.67211 2.71955 2.61496 2.63587 2.57449 2.74268 2.53956 2.49683 2.50691 2.57502 2.90928 2.90678 2.88893 2.86785 2.06257 2.05516 2.05732 2.05718 2.06716 2.64915 2.64299 2.06417 2.06690 2.06466 2.62606 2.62674 2.04419 2.62929 2.04437 2.63006 2.04448 2.03718 2.03866 2.62537 2.63158 2.63418 2.04632 2.62981 2.04671 2.62768 2.04537 2.63129 2.04530 1.91302 1.85467 2.07984 2.14044 1.91090 2.22880 1.79035 1.79037 1.84687 1.93397 1.93921 1.88253 1.94427 1.91544 1.78957 1.92162 1.87148 1.99305 1.94289 1.93618 1.97035 1.88259 1.89767 1.91812 1.89625 1.89763 1.79338 1.88341 1.92314 1.98250 1.95357 1.92232 2.16798 2.07899 2.03587 1.92801 1.91151 1.93502 1.89281 1.89992 1.89578 2.13266 2.01942 2.13097 2.14046 2.06717 2.07550 2.08166 2.11299 2.08852 2.07323 2.10034 2.10961 2.02393 2.15444 2.10406 1.92773 2.14167 2.21365 2.00526 2.12440 2.15346 2.05532 2.10848 2.11757 2.08567 2.09020 2.10732 2.08378 2.09636 2.10304 2.07675 2.10014 2.10628 2.07845 2.09963 2.10508 2.08080 2.07828 2.12411 -0.22878 -2.26487 1.88403 -0.15938 1.96815 -2.20691 0.55238 2.62294 -1.55714 -0.64123 -2.74066 1.44305 2.71556 -0.46769 2.19269 -1.01267 -3.07500 -0.01132 1.55613 -2.60437 -0.54944 -1.49260 0.63009 2.68502 0.01799 -3.14042 3.07665 -0.08176 0.00130 -3.12930 -0.01589 -3.13980 0.00902 3.13941 0.88988 -1.21262 2.99625 -1.12412 3.05657 0.98226 3.03796 0.93546 -1.13885 0.87685 -2.29383 2.93140 -0.23928 -1.26814 1.84437 0.47802 2.50765 -1.58497 -1.60011 0.42953 2.62009 2.47397 -1.77958 0.41099 0.94821 3.03193 -1.15951 2.95000 -1.24947 0.84228 -1.12060 0.96312 3.05487 0.00231 3.12569 -3.11086 0.01252 -3.13204 0.02098 -0.01736 3.13566 3.12274 -0.01379 -0.00175 -3.13828 0.01117 -3.12831 3.14128 0.00180 3.09616 -0.00507 -0.05042 3.13154 -3.09757 0.00053 0.04190 3.14000 3.07904 -0.06237 0.00156 -3.13985 -3.08414 0.06125 -0.00860 3.13678 0.00588 -3.14111 -3.13589 0.00030 0.00800 3.14127 -3.13740 -0.00414 3.13599 -0.00643 -0.00019 3.14057 3.14019 -0.00057 0.00696 -3.13380 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000374 0.000093 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.286906e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7699 1.7673 1.4239 1.4568 1.414 1.4391 1.3838 1.3948 1.3624 1.4514 1.3439 1.3213 1.3266 1.3626 1.5395 1.5382 1.5288 1.5176 1.0915 1.0875 1.0887 1.0886 1.0939 1.4019 1.3986 1.0923 1.0938 1.0926 1.3896 1.39 1.0817 1.3914 1.0818 1.3918 1.0819 1.078 1.0788 1.3893 1.3926 1.394 1.0829 1.3916 1.0831 1.3905 1.0824 1.3924 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.6084 106.2647 119.1669 122.6377 109.4865 127.7009 102.5799 102.5805 105.8182 110.8085 111.1089 107.8612 111.3983 109.746 102.5345 110.1 107.2279 114.195 111.3187 110.935 112.8931 107.8641 108.729 109.9001 108.6472 108.7255 102.7535 107.9113 110.1881 113.5888 111.9299 110.1415 124.2157 119.1177 116.6471 110.4666 109.5207 110.8683 108.45 108.8575 108.6207 122.1932 115.7037 122.0956 122.6394 118.4399 118.9175 119.2704 121.0653 119.6637 118.787 120.3414 120.8714 115.9623 123.4405 120.5539 110.4508 122.7085 126.8327 114.8928 121.7194 123.3846 117.7606 120.8078 121.328 119.4999 119.7595 120.7407 119.3915 120.1122 120.4959 118.989 120.3291 120.6811 119.0864 120.3004 120.6115 119.2213 119.0761 121.7026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -13.1097 -129.7698 107.9451 -9.1294 112.7707 -126.4435 31.6497 150.2842 -89.2175 -36.7392 -157.0271 82.6809 155.5911 -26.7956 125.6359 -58.0169 -176.1811 -0.6494 89.1587 -149.2201 -31.4821 -85.5151 36.1061 153.8441 1.0323 -179.9336 176.276 -4.69 0.075 -179.2949 -0.9118 -179.8963 0.5171 179.8751 50.9807 -69.4834 171.6682 -64.413 175.1229 56.2745 174.0571 53.5931 -65.2554 50.2376 -131.4296 167.9544 -13.7128 -72.6615 105.6713 27.3868 143.6764 -90.8137 -91.6813 24.6083 150.1182 141.7461 -101.9643 23.5456 54.331 173.7188 -66.4324 169.0258 -71.5864 48.2624 -64.2025 55.1853 175.0341 0.1304 179.0883 -178.24 0.7178 -179.4533 1.2012 -0.9958 179.6587 178.9222 -0.7884 -0.0991 -179.8097 0.6404 -179.2398 179.9829 0.1027 177.395 -0.2923 -2.8902 179.4224 -177.4765 0.0316 2.4031 179.9112 176.4168 -3.5723 0.0898 -179.8994 -176.7083 3.5092 -0.4926 179.7249 0.3366 -179.9714 -179.6744 0.0176 0.4581 179.9805 -179.7603 -0.2379 179.6789 -0.3684 -0.0119 179.9407 179.9206 -0.0321 0.3996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0527958590 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.465868 0.000000 2.954373 11.393199 0.000000 4.516786 10.462883 2.234694 0.000000 4.980866 5.859049 6.339230 6.327800 0.000000 4.373778 12.045808 2.813266 2.879284 7.791313 0.000000 5.652335 12.453030 3.768169 3.135673 8.637712 1.335428 0.000000 5.796858 14.218778 4.067586 4.547432 9.806009 2.173704 2.245508 0.000000 3.153606 10.325957 1.399421 1.395612 5.695693 2.464870 3.287694 4.318351 0.000000 4.225499 11.932138 1.429841 2.301798 7.020998 3.645045 4.231815 4.524062 2.314940 0.000000 3.417464 10.686587 2.408039 2.374598 6.376259 1.438330 2.432768 3.567874 1.531084 3.513613 0.000000 4.917163 11.033343 2.309777 1.417965 6.667114 3.876927 4.142894 5.123768 2.251901 1.525464 3.550010 0.000000 2.737842 8.997018 2.414267 2.415070 4.167612 3.787401 4.643569 5.747806 1.528154 3.283964 2.497758 3.050960 0.000000 5.228804 13.343684 2.419464 3.188126 8.500021 3.690095 4.039726 3.796487 3.361958 1.512883 4.122476 2.543440 4.613913 0.000000 1.734238 8.967315 2.976104 3.719617 3.609951 4.511595 5.583674 6.344858 2.573036 4.042461 3.221561 4.195391 1.393776 5.352658 0.000000 3.998254 7.909916 3.569305 2.750156 3.662523 4.723037 5.309507 6.761758 2.528251 4.080987 3.447162 3.341416 1.391859 5.452977 2.371820 0.000000 2.654525 7.927244 4.306735 4.833960 2.335696 5.821428 6.847004 7.707260 3.849092 5.238982 4.465765 5.245877 2.430379 6.626284 1.384914 2.754891 0.000000 4.498046 6.700239 4.740304 4.125847 2.423739 5.996093 6.629533 8.063048 3.822448 5.263480 4.642485 4.577073 2.435110 6.703694 2.765860 1.384446 2.404304 0.000000 3.956649 6.714473 5.031042 4.990802 1.364817 6.455448 7.296921 8.471114 4.333151 5.749761 5.051551 5.396170 2.805591 7.209550 2.393199 2.387067 1.385985 1.386849 0.000000 4.503350 13.165345 3.055276 3.835392 8.585405 1.332687 2.181616 1.310318 3.281707 3.843131 2.486172 4.513242 4.609039 3.522298 5.088119 5.726067 6.442666 6.969280 7.268762 0.000000 6.311965 13.746674 4.337976 4.115586 9.756920 2.056567 1.307180 1.345620 4.229778 4.659830 3.446942 4.850896 5.679436 4.040928 6.515506 6.465959 7.840325 7.804294 8.406719 2.060993 0.000000 6.180581 4.490450 7.373836 7.022837 1.371095 8.566581 9.283803 10.664472 6.555561 8.013533 7.138618 7.456686 5.059889 9.486489 4.725781 4.273550 3.546623 2.917388 2.378474 9.484697 10.478365 0.000000 7.330020 3.987729 8.483118 8.126744 2.349585 9.854015 10.553438 11.933292 7.741455 8.998963 8.437270 8.411935 6.244823 10.498588 5.906140 5.395098 4.680694 4.010853 3.534364 10.758881 11.744285 1.386633 0.000000 6.495349 3.989578 7.589206 6.981465 2.419676 8.326315 8.933272 10.480631 6.574115 8.313957 6.912947 7.644413 5.182108 9.719864 5.025372 4.323477 4.039588 3.126698 2.929478 9.348182 10.179277 1.388599 2.409900 0.000000 8.565531 2.700366 9.639282 9.072225 3.625756 10.813004 11.416789 12.938274 8.789139 10.138719 9.400955 9.427273 7.330478 11.623385 7.102249 6.359624 5.919502 4.996507 4.720895 11.796821 12.652197 2.399706 1.385838 2.782809 0.000000 7.862327 2.700160 8.857252 8.053884 3.669775 9.436650 9.931959 11.607192 7.774347 9.528812 8.056090 8.740266 6.443438 10.918016 6.385680 5.471700 5.425247 4.310801 4.282864 10.521967 11.208559 2.397660 2.777291 1.385898 2.410128 0.000000 8.788571 1.732543 9.794717 9.027909 4.126790 10.614784 11.124059 12.778710 8.792253 10.366121 9.221739 9.563328 7.404418 11.803291 7.296044 6.380109 6.218781 5.107353 5.009718 11.679154 12.396418 2.757909 2.393159 2.396742 1.385329 1.385891 0.000000 4.299358 12.017115 2.056743 3.178387 6.892832 4.637685 5.309542 5.450120 3.061689 1.092418 4.374702 2.171643 3.638600 2.147547 4.152925 4.387500 5.196700 5.379531 5.724914 4.730141 5.702867 7.965272 8.839328 8.443443 10.040155 9.686613 10.411822 0.000000 2.731322 10.691962 2.746834 3.318227 6.169327 2.057933 3.244348 3.915031 2.165506 4.079863 1.088249 4.363767 2.689456 4.723359 2.914613 3.811352 4.108799 4.805654 4.917801 2.683751 4.080168 7.007827 8.334491 6.811739 9.340407 8.008259 9.186660 4.788072 0.000000 4.142913 10.065632 3.338274 2.610334 6.288971 2.063988 2.572241 4.208049 2.159095 4.299191 1.088759 3.980025 2.766481 4.952902 3.617478 3.321934 4.663428 4.447866 5.008946 3.304149 3.786538 6.859275 8.180100 6.441253 9.018769 7.472084 8.695902 5.176615 1.753003 0.000000 5.962207 11.670697 3.209414 2.045954 7.616396 4.309728 4.259744 5.270259 3.167694 2.198879 4.254734 1.089384 4.073998 2.633546 5.269327 4.213577 6.305221 5.436002 6.368659 4.917605 4.836760 8.321014 9.232788 8.455536 10.180018 9.470782 10.276632 2.829831 5.173503 4.590637 0.000000 5.024680 10.339486 2.879921 2.082606 6.003889 4.769373 5.109626 6.162016 2.733790 2.184865 4.183228 1.094929 2.970005 3.424547 4.043814 2.946264 4.863774 3.976849 4.827713 5.453545 5.903568 6.767717 7.610983 7.080497 8.630288 8.156735 8.863726 2.354895 4.893941 4.518632 1.773733 0.000000 5.074888 13.957372 2.656698 3.997371 8.866230 3.892164 4.431385 3.635944 3.838927 2.162369 4.418965 3.482944 5.047910 1.090114 5.546060 6.068948 6.839248 7.270630 7.600018 3.358918 4.232649 9.941717 10.973065 10.217216 12.154096 11.470358 12.370079 2.535065 4.806615 5.376045 3.706398 4.291762 0.000000 6.147795 13.861554 3.354517 3.835063 9.104271 4.695362 4.874668 4.658399 4.241356 2.141756 5.122286 2.882447 5.389874 1.090674 6.170877 6.072255 7.370553 7.279820 7.854257 4.549469 4.808076 10.069475 10.995104 10.365583 12.108550 11.532000 12.343832 2.435751 5.774361 5.881457 2.655186 3.618916 1.760589 0.000000 5.597152 13.426098 2.760054 2.996154 8.855549 3.080965 3.148183 3.039281 3.352197 2.169170 3.792106 2.735917 4.785694 1.091370 5.666278 5.570278 6.986826 6.905763 7.519280 3.000669 3.063010 9.752336 10.832184 9.833369 11.888253 10.978470 11.943577 3.065429 4.524622 4.513205 2.631811 3.783232 1.770027 1.763471 0.000000 4.875180 8.135914 3.846276 2.372386 4.535165 4.700994 5.019575 6.693262 2.712423 4.095982 3.604761 3.007634 2.141521 5.348063 3.359155 1.080924 3.835583 2.118308 3.356507 5.810956 6.204770 4.945336 5.987307 4.854144 6.812565 5.831493 6.732420 4.535363 4.227902 3.325660 3.665750 2.657893 6.115312 5.871360 5.335892 0.000000 2.772386 8.189432 4.999080 5.807445 2.545886 6.524386 7.638533 8.301060 4.719408 5.988427 5.219150 6.173566 3.408147 7.324666 2.147642 3.836586 1.081709 3.383499 2.141978 7.004804 8.562709 3.806499 4.820170 4.417324 6.087876 5.775253 6.480950 5.851447 4.683468 5.484161 7.250538 5.806465 7.406650 8.085043 7.743857 4.917245 0.000000 5.579592 5.953698 5.637037 4.713039 2.715547 6.783786 7.270010 8.864099 4.663407 6.004462 5.473299 5.114347 3.402626 7.425706 3.847091 2.135236 3.394071 1.081566 2.159918 7.835114 8.484123 2.726722 3.618916 2.838510 4.404286 3.777912 4.457391 6.117772 5.735333 5.143201 5.837825 4.419280 8.084001 7.912317 7.589415 2.422815 4.289888 0.000000 3.867339 13.243243 2.963634 4.307610 8.363942 2.121605 3.207203 2.133611 3.459828 3.929842 2.807607 4.857482 4.592651 3.732292 4.782496 5.857319 6.110853 6.999523 7.098936 1.077755 3.117853 9.364762 10.623350 9.331674 11.729614 10.570918 11.695760 4.631943 2.629631 3.766760 5.413881 5.693662 3.315731 4.787182 3.507542 6.126131 6.532463 7.949572 0.000000 7.382855 14.450615 5.292107 4.844455 10.685022 3.095215 2.082925 2.134219 5.162259 5.434924 4.434703 5.505566 6.615726 4.663634 7.527208 7.293686 8.838926 8.643674 9.333951 3.102700 1.078550 11.349801 12.602528 11.001209 13.462748 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4134397 0.0619783 0.0598119 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 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2.416956 0.000000 3.992318 6.742875 5.072624 5.011425 1.383772 6.501267 7.357253 8.545939 4.351947 5.838251 5.082858 5.435514 2.814910 7.282066 2.399522 2.394234 1.391361 1.391766 0.000000 4.568330 13.264467 3.130636 3.910500 8.666144 1.343877 2.209867 1.326600 3.339926 3.908730 2.509581 4.603446 4.665528 3.533634 5.148234 5.785777 6.507879 7.033119 7.332189 0.000000 6.409793 13.806505 4.398795 4.175813 9.855787 2.094248 1.321268 1.362644 4.291919 4.670918 3.495820 4.908974 5.751671 3.964476 6.596794 6.536772 7.927341 7.879848 8.487154 2.098602 0.000000 6.269443 4.519231 7.413891 7.010843 1.394840 8.642767 9.362126 10.766031 6.576867 8.064573 7.205341 7.437597 5.077556 9.526376 4.769044 4.258004 3.600885 2.884235 2.396191 9.581785 10.576475 0.000000 7.365811 4.025504 8.354936 7.911906 2.383463 9.795550 10.474369 11.896295 7.601500 8.841524 8.380550 8.156725 6.119366 10.336119 5.862629 5.204121 4.687927 3.821916 3.475748 10.732159 11.685266 1.389286 0.000000 6.645764 4.024060 7.768270 7.132769 2.423732 8.539859 9.165094 10.714504 6.739829 8.510898 7.112542 7.792936 5.333500 9.897376 5.154617 4.467982 4.141158 3.239484 3.016889 9.568601 10.425562 1.392569 2.425115 0.000000 8.627527 2.730567 9.507356 8.832973 3.662277 10.762230 11.335310 12.904899 8.647218 9.953045 9.356496 9.133730 7.211846 11.425874 7.077069 6.165585 5.947681 4.812461 4.679602 11.779891 12.589625 2.404258 1.393951 2.799846 0.000000 8.016825 2.730152 8.989097 8.133604 3.686396 9.624857 10.128548 11.816035 7.892452 9.653269 8.231730 8.802266 6.550868 11.022951 6.497022 5.550008 5.522727 4.356749 4.344674 10.722652 11.420970 2.403761 2.798024 1.391630 2.430487 0.000000 8.892369 1.767256 9.772080 8.914332 4.145196 10.666429 11.159586 12.849511 8.756802 10.303488 9.271247 9.409687 7.378387 11.723075 7.327775 6.294357 6.274401 5.013238 5.007488 11.756612 12.450148 2.751979 2.399031 2.399881 1.390503 1.392417 0.000000 4.472912 11.964582 2.062900 3.205874 7.047472 4.648034 5.288343 5.477875 3.105757 1.091468 4.407379 2.177530 3.729191 2.162893 4.293248 4.459958 5.344726 5.481017 5.855031 4.778509 5.700682 8.052300 8.715278 8.666833 9.884888 9.835782 10.377320 0.000000 2.754069 10.837795 2.774560 3.330347 6.220445 2.063387 3.282850 3.936235 2.166259 4.114243 1.087539 4.391705 2.699305 4.706571 2.930552 3.833402 4.140786 4.836018 4.949829 2.686824 4.125151 7.101875 8.340429 7.017486 9.372682 8.210147 9.295763 4.829334 0.000000 4.183589 10.139989 3.358796 2.592745 6.331084 2.075181 2.606034 4.236778 2.151088 4.304754 1.088685 3.983531 2.775781 4.897390 3.633867 3.336836 4.691311 4.467803 5.032441 3.322735 3.830093 6.921696 8.122254 6.644094 8.974030 7.652912 8.747320 5.196277 1.768665 0.000000 6.079120 11.412102 3.241113 2.054208 7.654172 4.355348 4.270745 5.378558 3.195849 2.203204 4.280183 1.088614 4.105319 2.662632 5.327823 4.208932 6.353759 5.436607 6.390582 5.024239 4.901163 8.267220 8.923871 8.574165 9.815950 9.490627 10.060242 2.832835 5.199469 4.580830 0.000000 5.090008 10.114262 2.858533 2.086678 6.030926 4.789929 5.122706 6.232370 2.727175 2.186964 4.185238 1.093896 2.972306 3.454232 4.065758 2.933144 4.882752 3.975748 4.835709 5.516841 5.955411 6.707918 7.304013 7.190527 8.284259 8.176750 8.663392 2.370621 4.888339 4.502701 1.789354 0.000000 5.198780 13.896250 2.654645 3.981994 8.962370 3.817996 4.316237 3.589806 3.831058 2.157662 4.375954 3.489237 5.075768 1.092311 5.623600 6.081808 6.927216 7.309686 7.667604 3.337004 4.136950 9.993230 10.843036 10.394789 11.998074 11.587448 12.321291 2.533851 4.775446 5.315163 3.732841 4.304272 0.000000 6.308303 13.726758 3.379411 3.826021 9.233646 4.637185 4.745692 4.626401 4.257695 2.146789 5.096674 2.897811 5.449699 1.093759 6.283113 6.109804 7.492907 7.345912 7.953991 4.553775 4.701762 10.120585 10.824795 10.554986 11.888273 11.635548 12.246198 2.463492 5.764149 5.825362 2.675294 3.674141 1.773600 0.000000 5.672582 13.265773 2.755518 2.946659 8.884321 2.981412 2.992792 3.030691 3.311035 2.162892 3.706217 2.740282 4.770045 1.092570 5.688997 5.536164 7.012467 6.888515 7.523923 2.992534 2.969887 9.727537 10.610624 9.948926 11.632600 11.024097 11.804399 3.070879 4.451727 4.396444 2.671959 3.795772 1.777166 1.775713 0.000000 4.915755 8.019480 3.829307 2.336578 4.570786 4.720306 5.045682 6.740350 2.691168 4.084557 3.611621 2.975024 2.137123 5.314090 3.364909 1.081738 3.850231 2.134585 3.371605 5.850858 6.252940 4.926992 5.761333 5.018776 6.568678 5.918900 6.619502 4.549923 4.235308 3.328335 3.613255 2.613317 6.075909 5.847767 5.256388 0.000000 2.796548 8.332905 5.066897 5.851975 2.551328 6.579971 7.713429 8.386601 4.754535 6.116169 5.259089 6.243211 3.423610 7.442919 2.157082 3.850281 1.081833 3.393048 2.143861 7.075811 8.656998 3.878410 4.906200 4.485225 6.196932 5.866781 6.580473 6.019565 4.722004 5.516213 7.312283 5.833168 7.522641 8.234292 7.790446 4.931994 0.000000 5.627386 5.788109 5.669879 4.726325 2.719220 6.834080 7.329841 8.944085 4.682803 6.065884 5.508318 5.138644 3.420355 7.469605 3.860192 2.149876 3.401171 1.081893 2.157021 7.905361 8.565918 2.634412 3.339976 2.911301 4.114408 3.766373 4.273846 6.216712 5.769990 5.168915 5.836500 4.428818 8.122778 7.977067 7.574349 2.459643 4.290553 0.000000 3.928563 13.368053 3.056726 4.388261 8.444591 2.129284 3.235865 2.153293 3.520724 4.031497 2.825526 4.962704 4.648214 3.800372 4.843111 5.915998 6.176179 7.063371 7.162659 1.078030 3.155881 9.469835 10.624747 9.542122 11.746022 10.769517 11.792302 4.717846 2.622779 3.779434 5.536992 5.765633 3.359124 4.852462 3.549871 6.164170 6.605129 8.018174 0.000000 7.480739 14.491701 5.345209 4.901048 10.783781 3.134540 2.099624 2.153702 5.222304 5.429625 4.485555 5.554639 6.687923 4.569341 7.608055 7.365128 8.925630 8.719472 9.414261 3.140293 1.078813 11.442784 12.526730 11.250537 13.378450 12.182352 13.201493 6.457070 5.165453 4.690531 5.353367 6.620440 4.799443 5.124613 3.515240 6.967483 9.687464 9.333967 4.169123 0.000000 7.368205 4.888767 8.333194 8.072376 2.594080 10.053881 10.784772 12.083915 7.743666 8.732796 8.665130 8.138833 6.269400 10.247223 5.942033 5.446859 4.763877 4.121260 3.676546 10.911274 11.945730 2.143868 1.082865 3.400299 2.158432 3.880758 3.388376 8.474766 8.618679 8.529632 8.918372 7.218278 10.720276 10.676125 10.628363 6.042276 4.907102 3.753884 10.746045 12.805767 0.000000 6.043633 4.883973 7.267023 6.672417 2.663943 7.776236 8.423123 9.944614 6.180306 8.137343 6.358658 7.488019 4.843336 9.456397 4.645191 4.139480 3.769244 3.123316 2.878852 8.797726 9.673093 2.150734 3.402393 1.083071 3.882848 2.153937 3.387843 8.392294 6.199878 5.851319 8.295345 7.019643 9.910195 10.193109 9.435197 4.734412 4.139364 3.064000 8.773940 10.509890 4.286949 0.000000 9.508262 2.871405 10.309493 9.632010 4.534249 11.690594 12.245185 13.813614 9.507000 10.660559 10.299709 9.822129 8.085505 12.142911 7.964516 7.016877 6.831640 5.682610 5.575426 12.700031 13.491485 3.388633 2.153685 3.882195 1.082364 3.410046 2.154280 10.523625 10.345249 9.941849 10.462225 8.913240 12.733482 12.538216 12.395756 7.370975 7.051505 4.942009 12.664439 14.265681 2.494021 4.965208 0.000000 8.512072 2.868671 9.455008 8.477069 4.569691 9.783421 10.207850 11.969898 8.268061 10.165526 8.434506 9.276114 7.023544 11.469533 7.038326 6.043727 6.169993 4.993568 5.075460 10.921198 11.509419 3.388718 3.880329 2.151261 3.409234 1.082328 2.155246 10.446172 8.420512 7.747943 9.922171 8.740743 12.046018 12.116297 11.373940 6.327392 6.533569 4.428099 11.025134 12.227867 4.963081 2.487337 4.301272 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969548 0.0616252 0.0593999 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= 713 713 713 713 713 MxSgAt= 44 MxSgA2= 44. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2668.3046612655 44 44 44 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 -0.0521606846 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 739 A 712 A 712 1142 739 105 105 2675.1926972694 44 44 44 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 -0.0529565010 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 739 A 712 A 712 1142 739 105 105 2673.2279873699 44 44 44 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 -0.0524630943 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 739 A 712 A 712 1142 739 105 105 2674.0634612283 44 44 44 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 -0.0526295673 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 739 A 712 A 712 1142 739 105 105 2675.5772613113 44 44 44 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 -0.0527623940 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 739 A 712 A 712 1142 739 105 105 2675.4373623266 44 44 44 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 -0.0526362401 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 739 A 712 A 712 1142 739 105 105 2675.4565241502 44 44 44 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 -0.0526939748 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 739 A 712 A 712 1142 739 105 105 2675.3736716859 44 44 44 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 -0.0527099548 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 739 A 712 A 712 1142 739 105 105 2675.3384142398 44 44 44 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 -0.0527083161 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 739 A 712 A 712 1142 739 105 105 2675.3327494402 44 44 44 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 -0.0527099228 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 739 A 712 A 712 1142 739 105 105 2675.4373370103 44 44 44 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 -0.0527187760 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 739 A 712 A 712 1142 739 105 105 2675.5465894951 44 44 44 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 -0.0527319523 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 739 A 712 A 712 1142 739 105 105 2675.7081024212 44 44 44 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 -0.0527482334 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 739 A 712 A 712 1142 739 105 105 2675.8738672355 44 44 44 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 -0.0527667571 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 739 A 712 A 712 1142 739 105 105 2675.4992030512 44 44 44 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 -0.0527239609 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 739 A 712 A 712 1142 739 105 105 2675.6957866576 44 44 44 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 -0.0527375575 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 739 A 712 A 712 1142 739 105 105 2675.8465768416 44 44 44 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 -0.0527407120 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 739 A 712 A 712 1142 739 105 105 2662.7744244530 44 44 44 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 -0.0519945361 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 739 A 712 A 712 1142 739 105 105 2674.4529126495 44 44 44 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 -0.0524418785 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 739 A 712 A 712 1142 739 105 105 2675.2762510366 44 44 44 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 -0.0526891251 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 739 A 712 A 712 1142 739 105 105 2675.8501313792 44 44 44 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 -0.0527221161 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 739 A 712 A 712 1142 739 105 105 2675.8278817461 44 44 44 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 -0.0526996744 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 739 A 712 A 712 1142 739 105 105 2675.5114605819 44 44 44 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 -0.0526625613 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 739 A 712 A 712 1142 739 105 105 2675.3460458318 44 44 44 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 -0.0526695910 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 739 A 712 A 712 1142 739 105 105 2675.7161991571 44 44 44 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 -0.0527152006 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 739 A 712 A 712 1142 739 105 105 2675.3759007267 44 44 44 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 -0.0527028520 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 739 A 712 A 712 1142 739 105 105 2675.5790519700 44 44 44 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 -0.0527028696 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 739 A 712 A 712 1142 739 105 105 2675.5693233085 44 44 44 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 -0.0527079461 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 739 A 712 A 712 1142 739 105 105 2676.0449559267 44 44 44 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 -0.0527553913 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 739 A 712 A 712 1142 739 105 105 2675.6628685371 44 44 44 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 -0.0527221545 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 739 A 712 A 712 1142 739 105 105 2675.5315092854 44 44 44 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 -0.0526967127 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 739 A 712 A 712 1142 739 105 105 2675.5895627387 44 44 44 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 -0.0527082801 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 739 A 712 A 712 1142 739 105 105 2675.6093611357 44 44 44 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 -0.0527049323 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 739 A 712 A 712 1142 739 105 105 2675.6094651739 44 44 44 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 -0.0527029135 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 739 A 712 A 712 1142 739 105 105 2675.6303609842 44 44 44 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 -0.0527029478 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 739 A 712 A 712 1142 739 105 105 2675.6355760675 44 44 44 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 -0.0527015287 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 739 A 712 A 712 1142 739 105 105 2675.6345069903 44 44 44 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 -0.0527013608 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= 712 RedAO= T EigKep= 1.54D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.16D-07 NBFU= 709 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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.37304840427 -2044.62680160713 -0.253753202858 -2044.92958232334 -0.302780716205 -2044.95058486843 -0.021002545090 -2044.96142036222 -0.010835493788 -2044.96179622648 -0.000375864262 -2044.96185331254 -0.000057086065 -2044.96185587471 -0.000002562168 -2044.96185613229 -0.000000257583 -2044.96185617050 -0.000000038205 -2044.96185617248 -0.000000001979 -2044.96185617268 -0.000000000206 -2044.96185617290 -0.000000000222 -2044.96185617287 0.000000000035 -2044.96185617274 0.000000000126 -2044.96185617 15 2.039026816709e+03 -1.020317212787e+04 3.421734495912e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. -1.29519304e+00 6.92676357e-01 1.16368317e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 17 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.008129179 -0.004960382 -0.013272857 -0.013587900 -0.001020850 0.007119515 0.007816516 -0.001325292 -0.012764191 -0.002483455 -0.005558072 0.014329786 -0.000382031 0.006007407 -0.011168597 -0.008393494 0.003039391 -0.009579715 -0.007043355 -0.001176269 0.017400700 0.014388141 -0.003212666 -0.002360564 -0.013081131 -0.007311132 -0.004096097 0.007388277 0.009723771 0.003943072 -0.007132592 -0.004230862 -0.002839405 0.003639506 0.012425841 0.005141631 -0.000531133 0.000465988 0.000974423 0.004741126 -0.001263405 0.001167664 -0.004555536 0.001562597 0.003980719 -0.000619295 0.000593680 0.005300226 -0.001206472 0.001165216 -0.004383353 -0.001627906 0.001749160 0.004602460 0.006727979 -0.003823991 0.002105648 -0.001182375 0.002709940 -0.016792944 0.011860062 -0.006983766 0.013576326 -0.006356602 0.000026475 0.004391914 0.000145869 0.004137442 -0.002453388 0.001847425 -0.005069553 0.000162220 -0.002557448 0.004648041 -0.000562916 -0.000311785 -0.004699388 0.002003080 0.006783584 0.000469543 -0.003602407 -0.000978509 -0.000219308 -0.000882376 0.001000851 0.001443593 -0.000348683 0.000114298 0.001841356 0.001362368 0.000365635 -0.001254530 0.000013276 -0.001538045 -0.001176622 -0.001134508 -0.000362355 -0.000469390 -0.002227163 0.000465199 0.002172735 0.001050090 -0.001779126 -0.001768255 0.000285619 0.002230528 -0.000314632 0.000377592 -0.000897630 0.000154657 -0.000037821 -0.001415063 0.000108295 -0.000993330 -0.000978812 0.000691080 -0.000031982 0.000291250 -0.000107066 0.000564346 0.001576511 0.000212750 -0.000653944 0.001562513 0.000785212 -0.000700248 -0.001149551 0.000559705 0.000353274 -0.000922847 -0.000748446 0.000680540 0.017400700 0.005302654 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2044.96763310964 -2044.96763872316 -0.000005613529 -2044.96763874195 -0.000000018790 -2044.96763877293 -0.000000030980 -2044.96763877400 -0.000000001062 -2044.96763877419 -0.000000000190 -2044.96763877421 -0.000000000027 -2044.96763877417 0.000000000044 -2044.96763877 8 2.038162770621e+03 -1.015904049854e+04 3.400319616899e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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) PT440370.500S Wed Jul 21 06:29:58 2021 -1.46518262e+00 3.34871036e-01 1.25796614e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2044.9676388 6.405E-9 3.25E-6 -17.7987722,12.8716238,4.9271484,17.3650248,2.7078045,6.0111651 C01 [X(C19H17Cl2N3O3)] -1.0783672 1.6356112 0.0572501 0.000001295 0.000004119 0.000000283 -0.000002314 -0.000005251 0.000003087 0.000004436 0.000005921 -0.000000988 -0.000000073 -0.000003842 -0.000002665 -0.000002006 0.000002306 0.000000534 0.000007267 0.000005709 -0.000004280 0.000002301 -0.000004157 0.000000310 0.000000822 0.000002539 -0.000005595 -0.000004560 -0.000000187 0.000004322 -0.000003611 0.000000049 -0.000003922 -0.000003071 0.000000893 -0.000005905 0.000000889 -0.000002565 0.000001685 0.000002718 -0.000000567 -0.000000949 -0.000000880 0.000001741 0.000001446 -0.000001164 0.000005297 -0.000001102 0.000000501 -0.000001472 0.000000417 -0.000001038 0.000004732 0.000001956 -0.000001031 -0.000001573 0.000000303 -0.000000949 0.000000360 0.000002257 -0.000000051 -0.000001498 -0.000005708 -0.000001020 0.000000224 -0.000010169 0.000002489 0.000001353 0.000002473 -0.000004187 -0.000000222 0.000006339 0.000003181 -0.000000708 -0.000002663 0.000000485 0.000000547 0.000001119 -0.000005441 -0.000003694 0.000003636 -0.000000681 -0.000007879 0.000004675 -0.000000112 0.000001982 0.000003095 0.000000909 0.000002055 -0.000007335 0.000001596 -0.000000623 -0.000004356 -0.000000975 -0.000002453 0.000003185 -0.000001418 -0.000001652 0.000006081 0.000000459 0.000002456 0.000000268 0.000000291 -0.000000237 0.000003169 0.000000702 -0.000000891 0.000000390 -0.000000495 -0.000002147 0.000001220 -0.000000013 0.000006682 0.000000251 0.000001076 -0.000001717 0.000003766 0.000001635 0.000005920 -0.000005416 0.000002237 -0.000002445 -0.000006377 -0.000001078 0.000000844 0.000006712 -0.000000571 -0.000002216 -0.000001220 -0.000000538 -0.000003165 0.000007142 0.000001989 -0.000004568 -0.000001471 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ12 PAULAPLA Optimization difenoconazole_RS CONF115 water EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization difenoconazole_RS CONF115 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF115/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7699 1.7673 1.4239 1.4568 1.414 1.4391 1.3838 1.3948 1.3624 1.4514 1.3439 1.3213 1.3266 1.3626 1.5395 1.5382 1.5288 1.5176 1.0915 1.0875 1.0887 1.0886 1.0939 1.4019 1.3986 1.0923 1.0938 1.0926 1.3896 1.39 1.0817 1.3914 1.0818 1.3918 1.0819 1.078 1.0788 1.3893 1.3926 1.394 1.0829 1.3916 1.0831 1.3905 1.0824 1.3924 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 25 -13.1097 -129.7698 107.9451 -9.1294 112.7707 -126.4435 31.6497 150.2842 -89.2175 -36.7392 -157.0271 82.6809 155.5911 -26.7956 125.6359 -58.0169 -176.1811 -0.6494 89.1587 -149.2201 -31.4821 -85.5151 36.1061 153.8441 1.0323 -179.9336 176.276 -4.69 0.075 -179.2949 -0.9118 -179.8963 0.5171 179.8751 50.9807 -69.4834 171.6682 -64.413 175.1229 56.2745 174.0571 53.5931 -65.2554 50.2376 -131.4296 167.9544 -13.7128 -72.6615 105.6713 27.3868 143.6764 -90.8137 -91.6813 24.6083 150.1182 141.7461 -101.9643 23.5456 54.331 173.7188 -66.4324 169.0258 -71.5864 48.2624 -64.2025 55.1853 175.0341 0.1304 179.0883 -178.24 0.7178 -179.4533 1.2012 -0.9958 179.6587 178.9222 -0.7884 -0.0991 -179.8097 0.6404 -179.2398 179.9829 0.1027 177.395 -0.2923 -2.8902 179.4224 -177.4765 0.0316 2.4031 179.9112 176.4168 -3.5723 0.0898 -179.8994 -176.7083 3.5092 -0.4926 179.7249 0.3366 -179.9714 -179.6744 0.0176 0.4581 179.9805 -179.7603 -0.2379 179.6789 -0.3684 -0.0119 179.9407 179.9206 -0.0321 0.3996 -179.5531 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00017 0.00156 0.00283 0.00434 0.00616 0.00771 0.01049 0.01182 0.01350 0.01544 0.01671 0.01706 0.01752 0.01786 0.01840 0.02051 0.02137 0.02337 0.02452 0.02478 0.02519 0.02671 0.02706 0.02744 0.02920 0.02996 0.03071 0.03546 0.03668 0.03810 0.04203 0.04359 0.04390 0.04521 0.04886 0.05076 0.05634 0.05895 0.06289 0.06772 0.07348 0.08540 0.09145 0.09558 0.10399 0.10798 0.10822 0.11107 0.11176 0.11189 0.11401 0.11600 0.11828 0.11987 0.12138 0.12229 0.12310 0.12337 0.14426 0.14795 0.15320 0.15490 0.15922 0.17475 0.17501 0.17581 0.18116 0.19219 0.19389 0.19614 0.20398 0.20863 0.21911 0.21977 0.22484 0.23698 0.23781 0.24047 0.24882 0.25017 0.25097 0.25648 0.27626 0.28623 0.29255 0.30158 0.30254 0.31308 0.32308 0.33355 0.33450 0.33586 0.33732 0.34194 0.34341 0.34699 0.34901 0.35153 0.35948 0.36039 0.36190 0.36207 0.36264 0.36373 0.36448 0.36541 0.36962 0.37215 0.37539 0.38105 0.39824 0.40277 0.41140 0.41818 0.42644 0.44485 0.46255 0.46608 0.46759 0.47988 0.48419 0.49776 0.50930 0.51519 0.51731 0.55101 Angle between quadratic step and forces= 72.88 degrees. 1 2 0.00015367 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 3.34461 3.33963 2.69084 2.75302 2.67212 2.71954 2.61495 2.63587 2.57449 2.74267 2.53956 2.49683 2.50691 2.57502 2.90928 2.90678 2.88893 2.86784 2.06257 2.05515 2.05732 2.05718 2.06716 2.64915 2.64299 2.06417 2.06690 2.06466 2.62605 2.62674 2.04419 2.62929 2.04437 2.63006 2.04448 2.03718 2.03866 2.62537 2.63157 2.63418 2.04632 2.62980 2.04671 2.62767 2.04537 2.63129 2.04530 1.91303 1.85467 2.07985 2.14043 1.91090 2.22880 1.79036 1.79037 1.84688 1.93397 1.93922 1.88253 1.94427 1.91543 1.78957 1.92161 1.87148 1.99308 1.94288 1.93618 1.97036 1.88258 1.89768 1.91812 1.89625 1.89762 1.79339 1.88341 1.92314 1.98250 1.95355 1.92233 2.16797 2.07900 2.03588 1.92801 1.91150 1.93502 1.89281 1.89992 1.89579 2.13267 2.01941 2.13097 2.14046 2.06717 2.07550 2.08166 2.11299 2.08853 2.07322 2.10035 2.10960 2.02392 2.15444 2.10406 1.92773 2.14167 2.21365 2.00526 2.12440 2.15347 2.05531 2.10849 2.11757 2.08567 2.09020 2.10732 2.08377 2.09635 2.10305 2.07675 2.10014 2.10628 2.07845 2.09964 2.10507 2.08080 2.07827 2.12411 -0.22881 -2.26491 1.88400 -0.15934 1.96822 -2.20685 0.55239 2.62295 -1.55714 -0.64122 -2.74064 1.44305 2.71558 -0.46767 2.19276 -1.01259 -3.07494 -0.01133 1.55611 -2.60438 -0.54947 -1.49252 0.63017 2.68509 0.01802 -3.14043 3.07660 -0.08186 0.00131 -3.12929 -0.01591 -3.13978 0.00903 3.13941 0.88978 -1.21271 2.99618 -1.12422 3.05647 0.98217 3.03787 0.93538 -1.13892 0.87681 -2.29388 2.93136 -0.23933 -1.26818 1.84431 0.47799 2.50763 -1.58500 -1.60014 0.42950 2.62006 2.47394 -1.77961 0.41095 0.94826 3.03196 -1.15946 2.95006 -1.24942 0.84234 -1.12054 0.96316 3.05492 0.00228 3.12568 -3.11088 0.01253 -3.13205 0.02096 -0.01738 3.13564 3.12278 -0.01376 -0.00173 -3.13827 0.01118 -3.12832 3.14129 0.00179 3.09613 -0.00510 -0.05044 3.13151 -3.09755 0.00055 0.04194 3.14004 3.07905 -0.06235 0.00157 -3.13984 -3.08414 0.06125 -0.00860 3.13679 0.00587 -3.14109 -3.13591 0.00031 0.00800 3.14125 -3.13741 -0.00415 3.13599 -0.00643 -0.00021 3.14056 3.14021 -0.00056 0.00698 -3.13379 0.00000 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-0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00003 0.00005 0.00003 -0.00003 -0.00005 -0.00005 -0.00003 -0.00005 -0.00001 0.00001 0.00001 0.00004 0.00012 0.00011 -0.00023 -0.00024 -0.00010 0.00003 0.00004 0.00004 0.00005 -0.00011 -0.00011 -0.00010 -0.00003 0.00002 0.00010 0.00015 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 -0.00000 0.00009 0.00009 0.00007 0.00010 0.00011 0.00008 0.00008 0.00008 0.00006 0.00004 0.00008 0.00004 0.00008 0.00005 0.00009 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00006 0.00005 0.00004 0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00003 0.00002 -0.00002 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0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 0.00003 0.00005 0.00003 -0.00003 -0.00005 -0.00005 -0.00003 -0.00005 -0.00001 0.00001 0.00001 0.00004 0.00012 0.00011 -0.00023 -0.00024 -0.00010 0.00003 0.00004 0.00004 0.00005 -0.00011 -0.00011 -0.00010 -0.00003 0.00002 0.00010 0.00015 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 -0.00000 0.00009 0.00009 0.00007 0.00010 0.00011 0.00008 0.00008 0.00008 0.00006 0.00004 0.00008 0.00004 0.00008 0.00005 0.00009 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00004 -0.00003 -0.00005 -0.00005 -0.00004 -0.00005 -0.00005 -0.00004 -0.00006 0.00005 0.00004 0.00001 -0.00000 -0.00002 -0.00001 0.00002 0.00003 -0.00004 -0.00004 -0.00002 -0.00003 -0.00001 0.00002 -0.00002 0.00001 0.00003 0.00003 0.00003 0.00003 -0.00001 -0.00001 -0.00004 -0.00004 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00000 0.00003 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 3.34462 3.33964 2.69087 2.75300 2.67210 2.71954 2.61495 2.63587 2.57450 2.74269 2.53955 2.49683 2.50691 2.57502 2.90928 2.90677 2.88893 2.86786 2.06257 2.05516 2.05732 2.05718 2.06716 2.64915 2.64299 2.06417 2.06691 2.06466 2.62605 2.62675 2.04419 2.62929 2.04437 2.63006 2.04448 2.03718 2.03866 2.62537 2.63157 2.63418 2.04632 2.62981 2.04671 2.62768 2.04537 2.63128 2.04530 1.91302 1.85468 2.07984 2.14044 1.91090 2.22880 1.79035 1.79036 1.84688 1.93396 1.93920 1.88253 1.94427 1.91545 1.78957 1.92162 1.87148 1.99305 1.94289 1.93618 1.97034 1.88258 1.89767 1.91813 1.89625 1.89763 1.79338 1.88341 1.92314 1.98250 1.95357 1.92231 2.16798 2.07899 2.03587 1.92801 1.91150 1.93502 1.89281 1.89992 1.89577 2.13265 2.01942 2.13097 2.14047 2.06717 2.07549 2.08166 2.11299 2.08853 2.07323 2.10034 2.10962 2.02392 2.15445 2.10406 1.92773 2.14167 2.21365 2.00527 2.12440 2.15346 2.05533 2.10848 2.11757 2.08567 2.09020 2.10732 2.08378 2.09636 2.10304 2.07675 2.10014 2.10628 2.07844 2.09962 2.10509 2.08080 2.07828 2.12411 -0.22877 -2.26486 1.88403 -0.15936 1.96817 -2.20690 0.55236 2.62291 -1.55715 -0.64121 -2.74063 1.44309 2.71569 -0.46756 2.19253 -1.01283 -3.07504 -0.01131 1.55615 -2.60434 -0.54942 -1.49263 0.63006 2.68499 0.01799 -3.14042 3.07670 -0.08171 0.00130 -3.12930 -0.01589 -3.13981 0.00902 3.13941 0.88987 -1.21262 2.99625 -1.12412 3.05658 0.98226 3.03795 0.93546 -1.13886 0.87686 -2.29380 2.93140 -0.23926 -1.26813 1.84440 0.47800 2.50763 -1.58500 -1.60014 0.42949 2.62005 2.47396 -1.77960 0.41096 0.94821 3.03193 -1.15951 2.95001 -1.24946 0.84229 -1.12060 0.96312 3.05487 0.00233 3.12572 -3.11086 0.01253 -3.13207 0.02095 -0.01736 3.13566 3.12274 -0.01380 -0.00175 -3.13830 0.01116 -3.12831 3.14128 0.00180 3.09615 -0.00507 -0.05041 3.13155 -3.09756 0.00054 0.04190 3.14000 3.07904 -0.06237 0.00156 -3.13985 -3.08414 0.06125 -0.00860 3.13679 0.00588 -3.14111 -3.13590 0.00030 0.00800 3.14127 -3.13740 -0.00413 3.13600 -0.00643 -0.00018 3.14058 3.14019 -0.00057 0.00695 -3.13381 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000614 0.000154 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.728347e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 2 3 3 4 4 5 5 6 6 6 7 8 8 9 9 10 10 10 11 11 12 12 13 13 14 14 14 15 16 16 17 17 18 18 20 21 22 22 23 23 24 24 25 25 26 26 15 27 9 10 9 12 19 22 7 11 20 21 20 21 11 13 12 14 28 29 30 31 32 15 16 33 34 35 17 18 36 19 37 19 38 39 40 23 24 25 41 26 42 27 43 27 44 1.7699 1.7673 1.4239 1.4568 1.414 1.4391 1.3838 1.3948 1.3624 1.4514 1.3439 1.3213 1.3266 1.3626 1.5395 1.5382 1.5288 1.5176 1.0915 1.0875 1.0887 1.0886 1.0939 1.4019 1.3986 1.0923 1.0938 1.0926 1.3896 1.39 1.0817 1.3914 1.0818 1.3918 1.0819 1.078 1.0788 1.3893 1.3926 1.394 1.0829 1.3916 1.0831 1.3905 1.0824 1.3924 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 9 9 19 7 7 11 6 20 3 3 3 4 4 11 3 3 3 12 12 14 6 6 6 9 9 29 4 4 4 10 10 31 9 9 15 10 10 10 33 33 34 1 1 13 13 13 18 15 15 19 16 16 19 5 5 17 6 6 8 7 7 8 5 5 23 22 22 25 22 22 26 23 23 27 24 24 27 2 2 25 3 4 5 6 6 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 10 12 22 11 20 20 21 21 4 11 13 11 13 13 12 14 28 14 28 28 9 29 30 29 30 30 10 31 32 31 32 32 15 16 16 33 34 35 34 35 35 13 17 17 18 36 36 19 37 37 19 38 38 17 18 18 8 39 39 8 40 40 23 24 24 25 41 41 26 42 42 27 43 43 27 44 44 25 26 26 109.6084 106.2647 119.1669 122.6377 109.4865 127.7009 102.5799 102.5805 105.8182 110.8085 111.1089 107.8612 111.3983 109.746 102.5345 110.1 107.2279 114.195 111.3187 110.935 112.8931 107.8641 108.729 109.9001 108.6472 108.7255 102.7535 107.9113 110.1881 113.5888 111.9299 110.1415 124.2157 119.1177 116.6471 110.4666 109.5207 110.8683 108.45 108.8575 108.6207 122.1932 115.7037 122.0956 122.6394 118.4399 118.9175 119.2704 121.0653 119.6637 118.787 120.3414 120.8714 115.9623 123.4405 120.5539 110.4508 122.7085 126.8327 114.8928 121.7194 123.3846 117.7606 120.8078 121.328 119.4999 119.7595 120.7407 119.3915 120.1122 120.4959 118.989 120.3291 120.6811 119.0864 120.3004 120.6115 119.2213 119.0761 121.7026 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 10 10 10 9 9 9 12 12 12 9 9 9 22 22 19 19 11 20 7 7 7 20 20 20 7 7 11 11 6 6 21 21 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 11 11 3 3 3 14 14 14 28 28 28 3 3 3 12 12 12 28 28 28 9 9 16 16 9 9 15 15 1 1 13 13 13 13 36 36 15 15 37 37 16 16 38 38 5 5 24 24 5 5 23 23 22 22 41 41 22 22 42 42 23 23 43 43 24 24 44 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 22 22 22 22 22 22 22 22 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 9 9 9 10 10 10 9 9 9 12 12 12 19 19 22 22 7 7 11 11 11 11 11 11 20 20 20 20 21 21 20 20 21 21 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 12 12 12 12 12 12 12 12 12 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 23 23 23 23 24 24 24 24 25 25 25 25 26 26 26 26 27 27 27 27 27 27 27 4 11 13 12 14 28 3 11 13 10 31 32 17 18 23 24 21 21 9 29 30 9 29 30 8 39 8 39 8 40 6 39 7 40 6 29 30 6 29 30 6 29 30 15 16 15 16 15 16 4 31 32 4 31 32 4 31 32 33 34 35 33 34 35 33 34 35 1 17 1 17 18 36 18 36 19 37 19 37 19 38 19 38 5 18 5 18 5 17 5 17 25 41 25 41 26 42 26 42 27 43 27 43 27 44 27 44 2 26 2 26 2 25 2 -13.1097 -129.7698 107.9451 -9.1294 112.7707 -126.4435 31.6497 150.2842 -89.2175 -36.7392 -157.0271 82.6809 155.5911 -26.7956 125.6359 -58.0169 -176.1811 -0.6494 89.1587 -149.2201 -31.4821 -85.5151 36.1061 153.8441 1.0323 -179.9336 176.276 -4.69 0.075 -179.2949 -0.9118 -179.8963 0.5171 179.8751 50.9807 -69.4834 171.6682 -64.413 175.1229 56.2745 174.0571 53.5931 -65.2554 50.2376 -131.4296 167.9544 -13.7128 -72.6615 105.6713 27.3868 143.6764 -90.8137 -91.6813 24.6083 150.1182 141.7461 -101.9643 23.5456 54.331 173.7188 -66.4324 169.0258 -71.5864 48.2624 -64.2025 55.1853 175.0341 0.1304 179.0883 -178.24 0.7178 -179.4533 1.2012 -0.9958 179.6587 178.9222 -0.7884 -0.0991 -179.8097 0.6404 -179.2398 179.9829 0.1027 177.395 -0.2923 -2.8902 179.4224 -177.4765 0.0316 2.4031 179.9112 176.4168 -3.5723 0.0898 -179.8994 -176.7083 3.5092 -0.4926 179.7249 0.3366 -179.9714 -179.6744 0.0176 0.4581 179.9805 -179.7603 -0.2379 179.6789 -0.3684 -0.0119 179.9407 179.9206 -0.0321 0.3996 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 739 A 712 A 712 1142 739 105 105 2675.6345069903 44 44 44 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 -0.0527013608 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.610432 0.000000 3.053154 11.378223 0.000000 4.602888 10.337506 2.263786 0.000000 5.024491 5.912269 6.399975 6.366066 0.000000 4.431391 12.115775 2.851388 2.912946 7.855443 0.000000 5.735156 12.495513 3.801593 3.156171 8.716779 1.362360 0.000000 5.878224 14.304588 4.139870 4.624834 9.898806 2.193557 2.262348 0.000000 3.217706 10.299964 1.423930 1.414023 5.733689 2.492992 3.322067 4.382458 0.000000 4.380840 11.853664 1.456835 2.319377 7.131145 3.659727 4.212231 4.572440 2.354200 0.000000 3.463474 10.758811 2.440335 2.388509 6.425975 1.451359 2.468857 3.602110 1.539526 3.539981 0.000000 5.030083 10.854125 2.329412 1.439119 6.723782 3.918241 4.160015 5.211745 2.282631 1.528753 3.579510 0.000000 2.782367 8.988831 2.443618 2.439805 4.195823 3.823431 4.693915 5.814833 1.538201 3.352778 2.517207 3.092241 0.000000 5.365949 13.241363 2.438249 3.177031 8.599011 3.635202 3.931213 3.783819 3.367963 1.517598 4.092533 2.557712 4.655140 0.000000 1.769894 9.029930 3.033183 3.760522 3.632445 4.553980 5.644549 6.418190 2.599304 4.152814 3.247382 4.260649 1.401870 5.440732 0.000000 4.047494 7.834022 3.587073 2.753019 3.687993 4.761944 5.358122 6.830270 2.532958 4.124640 3.471396 3.355239 1.398610 5.473814 2.383284 0.000000 2.682746 8.018720 4.361531 4.870884 2.352966 5.871056 6.914884 7.785715 3.876790 5.348834 4.500621 5.304861 2.442652 6.720529 1.389648 2.768503 0.000000 4.545607 6.625274 4.770705 4.134768 2.444267 6.039875 6.683515 8.136245 3.835768 5.327264 4.671907 4.599851 2.446493 6.748201 2.778346 1.390013 2.416956 0.000000 3.992318 6.742875 5.072624 5.011425 1.383772 6.501267 7.357253 8.545939 4.351947 5.838251 5.082858 5.435514 2.814910 7.282066 2.399522 2.394234 1.391361 1.391766 0.000000 4.568330 13.264467 3.130636 3.910500 8.666144 1.343877 2.209867 1.326600 3.339926 3.908730 2.509581 4.603446 4.665528 3.533634 5.148234 5.785777 6.507879 7.033119 7.332189 0.000000 6.409793 13.806505 4.398795 4.175813 9.855787 2.094248 1.321268 1.362644 4.291919 4.670918 3.495820 4.908974 5.751671 3.964476 6.596794 6.536772 7.927341 7.879848 8.487154 2.098602 0.000000 6.269443 4.519231 7.413891 7.010843 1.394840 8.642767 9.362126 10.766031 6.576867 8.064573 7.205341 7.437597 5.077556 9.526376 4.769044 4.258004 3.600885 2.884235 2.396191 9.581785 10.576475 0.000000 7.365811 4.025504 8.354936 7.911906 2.383463 9.795550 10.474369 11.896295 7.601500 8.841524 8.380550 8.156725 6.119366 10.336119 5.862629 5.204121 4.687927 3.821916 3.475748 10.732159 11.685266 1.389286 0.000000 6.645764 4.024060 7.768270 7.132769 2.423732 8.539859 9.165094 10.714504 6.739829 8.510898 7.112542 7.792936 5.333500 9.897376 5.154617 4.467982 4.141158 3.239484 3.016889 9.568601 10.425562 1.392569 2.425115 0.000000 8.627527 2.730567 9.507356 8.832973 3.662277 10.762230 11.335310 12.904899 8.647218 9.953045 9.356496 9.133730 7.211846 11.425874 7.077069 6.165585 5.947681 4.812461 4.679602 11.779891 12.589625 2.404258 1.393951 2.799846 0.000000 8.016825 2.730152 8.989097 8.133604 3.686396 9.624857 10.128548 11.816035 7.892452 9.653269 8.231730 8.802266 6.550868 11.022951 6.497022 5.550008 5.522727 4.356749 4.344674 10.722652 11.420970 2.403761 2.798024 1.391630 2.430487 0.000000 8.892369 1.767256 9.772080 8.914332 4.145196 10.666429 11.159586 12.849511 8.756802 10.303488 9.271247 9.409687 7.378387 11.723075 7.327775 6.294357 6.274401 5.013238 5.007488 11.756612 12.450148 2.751979 2.399031 2.399881 1.390503 1.392417 0.000000 4.472912 11.964582 2.062900 3.205874 7.047472 4.648034 5.288343 5.477875 3.105757 1.091468 4.407379 2.177530 3.729191 2.162893 4.293248 4.459958 5.344726 5.481017 5.855031 4.778509 5.700682 8.052300 8.715278 8.666833 9.884888 9.835782 10.377320 0.000000 2.754069 10.837795 2.774560 3.330347 6.220445 2.063387 3.282850 3.936235 2.166259 4.114243 1.087539 4.391705 2.699305 4.706571 2.930552 3.833402 4.140786 4.836018 4.949829 2.686824 4.125151 7.101875 8.340429 7.017486 9.372682 8.210147 9.295763 4.829334 0.000000 4.183589 10.139989 3.358796 2.592745 6.331084 2.075181 2.606034 4.236778 2.151088 4.304754 1.088685 3.983531 2.775781 4.897390 3.633867 3.336836 4.691311 4.467803 5.032441 3.322735 3.830093 6.921696 8.122254 6.644094 8.974030 7.652912 8.747320 5.196277 1.768665 0.000000 6.079120 11.412102 3.241113 2.054208 7.654172 4.355348 4.270745 5.378558 3.195849 2.203204 4.280183 1.088614 4.105319 2.662632 5.327823 4.208932 6.353759 5.436607 6.390582 5.024239 4.901163 8.267220 8.923871 8.574165 9.815950 9.490627 10.060242 2.832835 5.199469 4.580830 0.000000 5.090008 10.114262 2.858533 2.086678 6.030926 4.789929 5.122706 6.232370 2.727175 2.186964 4.185238 1.093896 2.972306 3.454232 4.065758 2.933144 4.882752 3.975748 4.835709 5.516841 5.955411 6.707918 7.304013 7.190527 8.284259 8.176750 8.663392 2.370621 4.888339 4.502701 1.789354 0.000000 5.198780 13.896250 2.654645 3.981994 8.962370 3.817996 4.316237 3.589806 3.831058 2.157662 4.375954 3.489237 5.075768 1.092311 5.623600 6.081808 6.927216 7.309686 7.667604 3.337004 4.136950 9.993230 10.843036 10.394789 11.998074 11.587448 12.321291 2.533851 4.775446 5.315163 3.732841 4.304272 0.000000 6.308303 13.726758 3.379411 3.826021 9.233646 4.637185 4.745692 4.626401 4.257695 2.146789 5.096674 2.897811 5.449699 1.093759 6.283113 6.109804 7.492907 7.345912 7.953991 4.553775 4.701762 10.120585 10.824795 10.554986 11.888273 11.635548 12.246198 2.463492 5.764149 5.825362 2.675294 3.674141 1.773600 0.000000 5.672582 13.265773 2.755518 2.946659 8.884321 2.981412 2.992792 3.030691 3.311035 2.162892 3.706217 2.740282 4.770045 1.092570 5.688997 5.536164 7.012467 6.888515 7.523923 2.992534 2.969887 9.727537 10.610624 9.948926 11.632600 11.024097 11.804399 3.070879 4.451727 4.396444 2.671959 3.795772 1.777166 1.775713 0.000000 4.915755 8.019480 3.829307 2.336578 4.570786 4.720306 5.045682 6.740350 2.691168 4.084557 3.611621 2.975024 2.137123 5.314090 3.364909 1.081738 3.850231 2.134585 3.371605 5.850858 6.252940 4.926992 5.761333 5.018776 6.568678 5.918900 6.619502 4.549923 4.235308 3.328335 3.613255 2.613317 6.075909 5.847767 5.256388 0.000000 2.796548 8.332905 5.066897 5.851975 2.551328 6.579971 7.713429 8.386601 4.754535 6.116169 5.259089 6.243211 3.423610 7.442919 2.157082 3.850281 1.081833 3.393048 2.143861 7.075811 8.656998 3.878410 4.906200 4.485225 6.196932 5.866781 6.580473 6.019565 4.722004 5.516213 7.312283 5.833168 7.522641 8.234292 7.790446 4.931994 0.000000 5.627386 5.788109 5.669879 4.726325 2.719220 6.834080 7.329841 8.944085 4.682803 6.065884 5.508318 5.138644 3.420355 7.469605 3.860192 2.149876 3.401171 1.081893 2.157021 7.905361 8.565918 2.634412 3.339976 2.911301 4.114408 3.766373 4.273846 6.216712 5.769990 5.168915 5.836500 4.428818 8.122778 7.977067 7.574349 2.459643 4.290553 0.000000 3.928563 13.368053 3.056726 4.388261 8.444591 2.129284 3.235865 2.153293 3.520724 4.031497 2.825526 4.962704 4.648214 3.800372 4.843111 5.915998 6.176179 7.063371 7.162659 1.078030 3.155881 9.469835 10.624747 9.542122 11.746022 10.769517 11.792302 4.717846 2.622779 3.779434 5.536992 5.765633 3.359124 4.852462 3.549871 6.164170 6.605129 8.018174 0.000000 7.480739 14.491701 5.345209 4.901048 10.783781 3.134540 2.099624 2.153702 5.222304 5.429625 4.485555 5.554639 6.687923 4.569341 7.608055 7.365128 8.925630 8.719472 9.414261 3.140293 1.078813 11.442784 12.526730 11.250537 13.378450 12.182352 13.201493 6.457070 5.165453 4.690531 5.353367 6.620440 4.799443 5.124613 3.515240 6.967483 9.687464 9.333967 4.169123 0.000000 7.368205 4.888767 8.333194 8.072376 2.594080 10.053881 10.784772 12.083915 7.743666 8.732796 8.665130 8.138833 6.269400 10.247223 5.942033 5.446859 4.763877 4.121260 3.676546 10.911274 11.945730 2.143868 1.082865 3.400299 2.158432 3.880758 3.388376 8.474766 8.618679 8.529632 8.918372 7.218278 10.720276 10.676125 10.628363 6.042276 4.907102 3.753884 10.746045 12.805767 0.000000 6.043633 4.883973 7.267023 6.672417 2.663943 7.776236 8.423123 9.944614 6.180306 8.137343 6.358658 7.488019 4.843336 9.456397 4.645191 4.139480 3.769244 3.123316 2.878852 8.797726 9.673093 2.150734 3.402393 1.083071 3.882848 2.153937 3.387843 8.392294 6.199878 5.851319 8.295345 7.019643 9.910195 10.193109 9.435197 4.734412 4.139364 3.064000 8.773940 10.509890 4.286949 0.000000 9.508262 2.871405 10.309493 9.632010 4.534249 11.690594 12.245185 13.813614 9.507000 10.660559 10.299709 9.822129 8.085505 12.142911 7.964516 7.016877 6.831640 5.682610 5.575426 12.700031 13.491485 3.388633 2.153685 3.882195 1.082364 3.410046 2.154280 10.523625 10.345249 9.941849 10.462225 8.913240 12.733482 12.538216 12.395756 7.370975 7.051505 4.942009 12.664439 14.265681 2.494021 4.965208 0.000000 8.512072 2.868671 9.455008 8.477069 4.569691 9.783421 10.207850 11.969898 8.268061 10.165526 8.434506 9.276114 7.023544 11.469533 7.038326 6.043727 6.169993 4.993568 5.075460 10.921198 11.509419 3.388718 3.880329 2.151261 3.409234 1.082328 2.155246 10.446172 8.420512 7.747943 9.922171 8.740743 12.046018 12.116297 11.373940 6.327392 6.533569 4.428099 11.025134 12.227867 4.963081 2.487337 4.301272 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969548 0.0616252 0.0593999 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= 712 RedAO= T EigKep= 1.54D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.16D-07 NBFU= 709 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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96763877447 -2044.96763877 1 2.038162771563e+03 -1.015904049995e+04 3.400319617362e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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. 13687 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 720000000 NMat= 132 IRICut= 330 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 6.34D-14 1.00D-09 XBig12= 3.51D+02 8.39D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 6.34D-14 1.00D-09 XBig12= 6.09D+01 9.60D-01. 132 vectors produced by pass 2 Test12= 6.34D-14 1.00D-09 XBig12= 4.46D-01 4.90D-02. 132 vectors produced by pass 3 Test12= 6.34D-14 1.00D-09 XBig12= 2.37D-03 3.54D-03. 132 vectors produced by pass 4 Test12= 6.34D-14 1.00D-09 XBig12= 7.49D-06 2.20D-04. 128 vectors produced by pass 5 Test12= 6.34D-14 1.00D-09 XBig12= 1.68D-08 9.69D-06. 57 vectors produced by pass 6 Test12= 6.34D-14 1.00D-09 XBig12= 2.53D-11 2.81D-07. 3 vectors produced by pass 7 Test12= 6.34D-14 1.00D-09 XBig12= 3.04D-14 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 848 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 390.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 488.066 32.861 374.287 -21.306 -7.736 309.391 490.472 39.423 413.559 -26.236 -9.449 329.843 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT147340.800S Wed Jul 21 09:03:33 2021 -1.46518334e+00 3.34870523e-01 1.25796530e+00 4.88066258e+02 3.28608718e+01 3.74287001e+02 -2.13056091e+01 -7.73570329e+00 3.09391020e+02 -8.1397 -5.8913 -0.0071 -0.0017 -0.0012 -0.0009 11.1781 15.7262 31.2612 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 6.1881 14.9741 31.2404 35.3065 44.5784 69.0676 82.0478 94.5015 103.5493 108.6000 144.7905 154.4556 170.9342 182.9050 186.2381 231.5559 266.7623 277.2849 288.5954 311.2366 323.7144 348.2979 362.5669 381.6474 401.3760 405.2810 420.8051 427.1331 438.1434 458.2363 483.3665 518.3584 534.3245 593.2099 618.8746 640.0099 646.7729 668.2924 676.3787 689.5878 698.8895 717.8577 734.4431 738.0512 749.6545 804.2714 820.1007 825.6146 834.2438 846.6594 859.5579 880.4459 881.3409 891.8311 905.4799 909.9685 916.3857 939.3083 957.2709 963.3563 980.0463 982.5902 986.2923 1010.1281 1025.7227 1027.8892 1062.2748 1066.3675 1073.1161 1088.4435 1113.9014 1126.7051 1127.4967 1161.5156 1165.3353 1187.3173 1189.5577 1204.1053 1210.0406 1231.6578 1242.9707 1257.0295 1260.5080 1286.1684 1287.6219 1309.0175 1317.2762 1322.4764 1326.5132 1341.6957 1374.8382 1384.0233 1391.2313 1406.6380 1409.1927 1420.8721 1429.9951 1462.5880 1474.0368 1480.3817 1489.0345 1499.9111 1504.9389 1512.6485 1538.4458 1598.8603 1618.6888 1623.5917 1636.8377 3034.3925 3044.6239 3076.3516 3102.0895 3112.5712 3115.4406 3135.8282 3169.1906 3194.3989 3197.7728 3200.6639 3207.8983 3210.3610 3210.4694 3212.8954 3261.4929 3273.2494 7.3352 8.3261 6.3685 5.3425 5.9307 5.3617 4.1640 4.0103 5.9312 4.9396 5.2652 6.6064 5.3676 7.1185 13.7018 7.2351 7.7959 7.8714 2.1824 2.1445 3.7702 6.4540 4.2090 2.1625 2.0366 10.0952 5.1250 3.0361 4.2585 3.9782 4.2021 3.5209 5.7036 3.9834 5.8213 5.2636 5.7732 6.4828 3.3989 3.7146 6.8791 4.7941 3.5847 3.5642 4.2517 6.3866 4.2314 1.2826 2.0212 1.9136 1.8071 1.7701 2.2569 1.4689 1.4173 7.2507 6.6842 3.2038 1.4926 1.3693 2.3440 1.3506 2.1263 4.8170 3.7424 5.1233 2.8907 2.1254 2.8359 2.9172 1.7065 2.0796 1.3030 1.8271 1.6157 1.2159 2.4397 2.5450 3.0913 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AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF1 #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 difenoconazole_RS CONF115 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 739 A 712 A 712 1142 739 105 105 2675.6345069903 44 44 44 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 -0.0527013608 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.610432 0.000000 3.053154 11.378223 0.000000 4.602888 10.337506 2.263786 0.000000 5.024491 5.912269 6.399975 6.366066 0.000000 4.431391 12.115775 2.851388 2.912946 7.855443 0.000000 5.735156 12.495513 3.801593 3.156171 8.716779 1.362360 0.000000 5.878224 14.304588 4.139870 4.624834 9.898806 2.193557 2.262348 0.000000 3.217706 10.299964 1.423930 1.414023 5.733689 2.492992 3.322067 4.382458 0.000000 4.380840 11.853664 1.456835 2.319377 7.131145 3.659727 4.212231 4.572440 2.354200 0.000000 3.463474 10.758811 2.440335 2.388509 6.425975 1.451359 2.468857 3.602110 1.539526 3.539981 0.000000 5.030083 10.854125 2.329412 1.439119 6.723782 3.918241 4.160015 5.211745 2.282631 1.528753 3.579510 0.000000 2.782367 8.988831 2.443618 2.439805 4.195823 3.823431 4.693915 5.814833 1.538201 3.352778 2.517207 3.092241 0.000000 5.365949 13.241363 2.438249 3.177031 8.599011 3.635202 3.931213 3.783819 3.367963 1.517598 4.092533 2.557712 4.655140 0.000000 1.769894 9.029930 3.033183 3.760522 3.632445 4.553980 5.644549 6.418190 2.599304 4.152814 3.247382 4.260649 1.401870 5.440732 0.000000 4.047494 7.834022 3.587073 2.753019 3.687993 4.761944 5.358122 6.830270 2.532958 4.124640 3.471396 3.355239 1.398610 5.473814 2.383284 0.000000 2.682746 8.018720 4.361531 4.870884 2.352966 5.871056 6.914884 7.785715 3.876790 5.348834 4.500621 5.304861 2.442652 6.720529 1.389648 2.768503 0.000000 4.545607 6.625274 4.770705 4.134768 2.444267 6.039875 6.683515 8.136245 3.835768 5.327264 4.671907 4.599851 2.446493 6.748201 2.778346 1.390013 2.416956 0.000000 3.992318 6.742875 5.072624 5.011425 1.383772 6.501267 7.357253 8.545939 4.351947 5.838251 5.082858 5.435514 2.814910 7.282066 2.399522 2.394234 1.391361 1.391766 0.000000 4.568330 13.264467 3.130636 3.910500 8.666144 1.343877 2.209867 1.326600 3.339926 3.908730 2.509581 4.603446 4.665528 3.533634 5.148234 5.785777 6.507879 7.033119 7.332189 0.000000 6.409793 13.806505 4.398795 4.175813 9.855787 2.094248 1.321268 1.362644 4.291919 4.670918 3.495820 4.908974 5.751671 3.964476 6.596794 6.536772 7.927341 7.879848 8.487154 2.098602 0.000000 6.269443 4.519231 7.413891 7.010843 1.394840 8.642767 9.362126 10.766031 6.576867 8.064573 7.205341 7.437597 5.077556 9.526376 4.769044 4.258004 3.600885 2.884235 2.396191 9.581785 10.576475 0.000000 7.365811 4.025504 8.354936 7.911906 2.383463 9.795550 10.474369 11.896295 7.601500 8.841524 8.380550 8.156725 6.119366 10.336119 5.862629 5.204121 4.687927 3.821916 3.475748 10.732159 11.685266 1.389286 0.000000 6.645764 4.024060 7.768270 7.132769 2.423732 8.539859 9.165094 10.714504 6.739829 8.510898 7.112542 7.792936 5.333500 9.897376 5.154617 4.467982 4.141158 3.239484 3.016889 9.568601 10.425562 1.392569 2.425115 0.000000 8.627527 2.730567 9.507356 8.832973 3.662277 10.762230 11.335310 12.904899 8.647218 9.953045 9.356496 9.133730 7.211846 11.425874 7.077069 6.165585 5.947681 4.812461 4.679602 11.779891 12.589625 2.404258 1.393951 2.799846 0.000000 8.016825 2.730152 8.989097 8.133604 3.686396 9.624857 10.128548 11.816035 7.892452 9.653269 8.231730 8.802266 6.550868 11.022951 6.497022 5.550008 5.522727 4.356749 4.344674 10.722652 11.420970 2.403761 2.798024 1.391630 2.430487 0.000000 8.892369 1.767256 9.772080 8.914332 4.145196 10.666429 11.159586 12.849511 8.756802 10.303488 9.271247 9.409687 7.378387 11.723075 7.327775 6.294357 6.274401 5.013238 5.007488 11.756612 12.450148 2.751979 2.399031 2.399881 1.390503 1.392417 0.000000 4.472912 11.964582 2.062900 3.205874 7.047472 4.648034 5.288343 5.477875 3.105757 1.091468 4.407379 2.177530 3.729191 2.162893 4.293248 4.459958 5.344726 5.481017 5.855031 4.778509 5.700682 8.052300 8.715278 8.666833 9.884888 9.835782 10.377320 0.000000 2.754069 10.837795 2.774560 3.330347 6.220445 2.063387 3.282850 3.936235 2.166259 4.114243 1.087539 4.391705 2.699305 4.706571 2.930552 3.833402 4.140786 4.836018 4.949829 2.686824 4.125151 7.101875 8.340429 7.017486 9.372682 8.210147 9.295763 4.829334 0.000000 4.183589 10.139989 3.358796 2.592745 6.331084 2.075181 2.606034 4.236778 2.151088 4.304754 1.088685 3.983531 2.775781 4.897390 3.633867 3.336836 4.691311 4.467803 5.032441 3.322735 3.830093 6.921696 8.122254 6.644094 8.974030 7.652912 8.747320 5.196277 1.768665 0.000000 6.079120 11.412102 3.241113 2.054208 7.654172 4.355348 4.270745 5.378558 3.195849 2.203204 4.280183 1.088614 4.105319 2.662632 5.327823 4.208932 6.353759 5.436607 6.390582 5.024239 4.901163 8.267220 8.923871 8.574165 9.815950 9.490627 10.060242 2.832835 5.199469 4.580830 0.000000 5.090008 10.114262 2.858533 2.086678 6.030926 4.789929 5.122706 6.232370 2.727175 2.186964 4.185238 1.093896 2.972306 3.454232 4.065758 2.933144 4.882752 3.975748 4.835709 5.516841 5.955411 6.707918 7.304013 7.190527 8.284259 8.176750 8.663392 2.370621 4.888339 4.502701 1.789354 0.000000 5.198780 13.896250 2.654645 3.981994 8.962370 3.817996 4.316237 3.589806 3.831058 2.157662 4.375954 3.489237 5.075768 1.092311 5.623600 6.081808 6.927216 7.309686 7.667604 3.337004 4.136950 9.993230 10.843036 10.394789 11.998074 11.587448 12.321291 2.533851 4.775446 5.315163 3.732841 4.304272 0.000000 6.308303 13.726758 3.379411 3.826021 9.233646 4.637185 4.745692 4.626401 4.257695 2.146789 5.096674 2.897811 5.449699 1.093759 6.283113 6.109804 7.492907 7.345912 7.953991 4.553775 4.701762 10.120585 10.824795 10.554986 11.888273 11.635548 12.246198 2.463492 5.764149 5.825362 2.675294 3.674141 1.773600 0.000000 5.672582 13.265773 2.755518 2.946659 8.884321 2.981412 2.992792 3.030691 3.311035 2.162892 3.706217 2.740282 4.770045 1.092570 5.688997 5.536164 7.012467 6.888515 7.523923 2.992534 2.969887 9.727537 10.610624 9.948926 11.632600 11.024097 11.804399 3.070879 4.451727 4.396444 2.671959 3.795772 1.777166 1.775713 0.000000 4.915755 8.019480 3.829307 2.336578 4.570786 4.720306 5.045682 6.740350 2.691168 4.084557 3.611621 2.975024 2.137123 5.314090 3.364909 1.081738 3.850231 2.134585 3.371605 5.850858 6.252940 4.926992 5.761333 5.018776 6.568678 5.918900 6.619502 4.549923 4.235308 3.328335 3.613255 2.613317 6.075909 5.847767 5.256388 0.000000 2.796548 8.332905 5.066897 5.851975 2.551328 6.579971 7.713429 8.386601 4.754535 6.116169 5.259089 6.243211 3.423610 7.442919 2.157082 3.850281 1.081833 3.393048 2.143861 7.075811 8.656998 3.878410 4.906200 4.485225 6.196932 5.866781 6.580473 6.019565 4.722004 5.516213 7.312283 5.833168 7.522641 8.234292 7.790446 4.931994 0.000000 5.627386 5.788109 5.669879 4.726325 2.719220 6.834080 7.329841 8.944085 4.682803 6.065884 5.508318 5.138644 3.420355 7.469605 3.860192 2.149876 3.401171 1.081893 2.157021 7.905361 8.565918 2.634412 3.339976 2.911301 4.114408 3.766373 4.273846 6.216712 5.769990 5.168915 5.836500 4.428818 8.122778 7.977067 7.574349 2.459643 4.290553 0.000000 3.928563 13.368053 3.056726 4.388261 8.444591 2.129284 3.235865 2.153293 3.520724 4.031497 2.825526 4.962704 4.648214 3.800372 4.843111 5.915998 6.176179 7.063371 7.162659 1.078030 3.155881 9.469835 10.624747 9.542122 11.746022 10.769517 11.792302 4.717846 2.622779 3.779434 5.536992 5.765633 3.359124 4.852462 3.549871 6.164170 6.605129 8.018174 0.000000 7.480739 14.491701 5.345209 4.901048 10.783781 3.134540 2.099624 2.153702 5.222304 5.429625 4.485555 5.554639 6.687923 4.569341 7.608055 7.365128 8.925630 8.719472 9.414261 3.140293 1.078813 11.442784 12.526730 11.250537 13.378450 12.182352 13.201493 6.457070 5.165453 4.690531 5.353367 6.620440 4.799443 5.124613 3.515240 6.967483 9.687464 9.333967 4.169123 0.000000 7.368205 4.888767 8.333194 8.072376 2.594080 10.053881 10.784772 12.083915 7.743666 8.732796 8.665130 8.138833 6.269400 10.247223 5.942033 5.446859 4.763877 4.121260 3.676546 10.911274 11.945730 2.143868 1.082865 3.400299 2.158432 3.880758 3.388376 8.474766 8.618679 8.529632 8.918372 7.218278 10.720276 10.676125 10.628363 6.042276 4.907102 3.753884 10.746045 12.805767 0.000000 6.043633 4.883973 7.267023 6.672417 2.663943 7.776236 8.423123 9.944614 6.180306 8.137343 6.358658 7.488019 4.843336 9.456397 4.645191 4.139480 3.769244 3.123316 2.878852 8.797726 9.673093 2.150734 3.402393 1.083071 3.882848 2.153937 3.387843 8.392294 6.199878 5.851319 8.295345 7.019643 9.910195 10.193109 9.435197 4.734412 4.139364 3.064000 8.773940 10.509890 4.286949 0.000000 9.508262 2.871405 10.309493 9.632010 4.534249 11.690594 12.245185 13.813614 9.507000 10.660559 10.299709 9.822129 8.085505 12.142911 7.964516 7.016877 6.831640 5.682610 5.575426 12.700031 13.491485 3.388633 2.153685 3.882195 1.082364 3.410046 2.154280 10.523625 10.345249 9.941849 10.462225 8.913240 12.733482 12.538216 12.395756 7.370975 7.051505 4.942009 12.664439 14.265681 2.494021 4.965208 0.000000 8.512072 2.868671 9.455008 8.477069 4.569691 9.783421 10.207850 11.969898 8.268061 10.165526 8.434506 9.276114 7.023544 11.469533 7.038326 6.043727 6.169993 4.993568 5.075460 10.921198 11.509419 3.388718 3.880329 2.151261 3.409234 1.082328 2.155246 10.446172 8.420512 7.747943 9.922171 8.740743 12.046018 12.116297 11.373940 6.327392 6.533569 4.428099 11.025134 12.227867 4.963081 2.487337 4.301272 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969548 0.0616252 0.0593999 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= 712 RedAO= T EigKep= 1.54D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.16D-07 NBFU= 709 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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96763877421 -2044.96763877418 0.000000000031 -2044.96763877 2 2.038162770938e+03 -1.015904050365e+04 3.400319621687e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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. PT1850.600S Wed Jul 21 09:05:33 2021 GINC-DEPAZ12 PAULAPLA 21-Jul-2021 0 Wavefunction difenoconazole_RS CONF115 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9676388 RMSD=5.606e-09 Dipole=-1.0783678,1.635611,0.0572502 Quadrupole=-17.7987764,12.8716248,4.9271515,17.3650298,2.7078027,6.0111657 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7692888176 -0.5670013558 -2.8498701165 0 -7.7091746722 1.3108700603 1.5334608797 0 3.4434869775 0.1512987242 -0.3997977215 0 2.5347981179 -0.0706528459 1.6616937911 0 -2.7223531538 1.3336959157 -1.6423880147 0 3.7554143666 -2.4971990833 0.6094457225 0 4.0809461821 -2.8123228107 1.8942611281 0 5.8721157171 -3.068069349 0.5361281539 0 2.3652046143 -0.4496019125 0.3099923433 0 4.0933502656 1.1432434451 0.4464242999 0 2.4498327758 -1.9850115157 0.2358645128 0 3.144133245 1.2329434168 1.6414256425 0 1.0085035299 0.0232206843 -0.2394276996 0 5.497172735 0.6878686865 0.8000054649 0 0.6602507507 0.0105882102 -1.5972934783 0 0.0296924016 0.4681047456 0.6550648718 0 -0.5866598899 0.431362329 -2.0437063234 0 -1.2243761509 0.9006237586 0.2398851302 0 -1.5249334288 0.8787951283 -1.1188650991 0 4.8362692942 -2.6434807593 -0.1756401755 0 5.3551560217 -3.1472392921 1.7944143175 0 -3.8655998778 1.3115060965 -0.8435924736 0 -4.5696039951 2.4990909105 -0.6882303077 0 -4.3239037592 0.1200147599 -0.2872164166 0 -5.7581046931 2.5022465647 0.0401611597 0 -5.5054879607 0.119569982 0.4479653771 0 -6.2075850844 1.3121683744 0.6015699108 0 4.1165766672 2.0801068004 -0.1130836321 0 2.237837387 -2.3189576694 -0.777189246 0 1.7035651536 -2.4075510043 0.9065210909 0 3.6534911885 1.3792443176 2.5923360054 0 2.381247718 2.0040931287 1.5002054022 0 6.0637718681 0.4587587331 -0.1053216577 0 6.0151044433 1.4857336643 1.3398815691 0 5.4697284063 -0.2015321801 1.4339792788 0 0.2656407613 0.4844375817 1.7106305202 0 -0.8388704267 0.411685319 -3.0955453707 0 -1.9495473837 1.2488438122 0.9633228883 0 4.81698241 -2.448385804 -1.2356942643 0 5.9263564202 -3.4673094651 2.6518071268 0 -4.1906834859 3.4107041222 -1.1331771518 0 -3.7615639303 -0.7954096851 -0.4243807947 0 -6.3176156409 3.4197460191 0.1692124428 0 -5.8753566938 -0.7981534089 0.8866171053 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF1 #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 difenoconazole_RS CONF115 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 739 A 712 A 712 1142 739 105 105 2675.6345069903 44 44 44 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 -0.0527013608 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.610432 0.000000 3.053154 11.378223 0.000000 4.602888 10.337506 2.263786 0.000000 5.024491 5.912269 6.399975 6.366066 0.000000 4.431391 12.115775 2.851388 2.912946 7.855443 0.000000 5.735156 12.495513 3.801593 3.156171 8.716779 1.362360 0.000000 5.878224 14.304588 4.139870 4.624834 9.898806 2.193557 2.262348 0.000000 3.217706 10.299964 1.423930 1.414023 5.733689 2.492992 3.322067 4.382458 0.000000 4.380840 11.853664 1.456835 2.319377 7.131145 3.659727 4.212231 4.572440 2.354200 0.000000 3.463474 10.758811 2.440335 2.388509 6.425975 1.451359 2.468857 3.602110 1.539526 3.539981 0.000000 5.030083 10.854125 2.329412 1.439119 6.723782 3.918241 4.160015 5.211745 2.282631 1.528753 3.579510 0.000000 2.782367 8.988831 2.443618 2.439805 4.195823 3.823431 4.693915 5.814833 1.538201 3.352778 2.517207 3.092241 0.000000 5.365949 13.241363 2.438249 3.177031 8.599011 3.635202 3.931213 3.783819 3.367963 1.517598 4.092533 2.557712 4.655140 0.000000 1.769894 9.029930 3.033183 3.760522 3.632445 4.553980 5.644549 6.418190 2.599304 4.152814 3.247382 4.260649 1.401870 5.440732 0.000000 4.047494 7.834022 3.587073 2.753019 3.687993 4.761944 5.358122 6.830270 2.532958 4.124640 3.471396 3.355239 1.398610 5.473814 2.383284 0.000000 2.682746 8.018720 4.361531 4.870884 2.352966 5.871056 6.914884 7.785715 3.876790 5.348834 4.500621 5.304861 2.442652 6.720529 1.389648 2.768503 0.000000 4.545607 6.625274 4.770705 4.134768 2.444267 6.039875 6.683515 8.136245 3.835768 5.327264 4.671907 4.599851 2.446493 6.748201 2.778346 1.390013 2.416956 0.000000 3.992318 6.742875 5.072624 5.011425 1.383772 6.501267 7.357253 8.545939 4.351947 5.838251 5.082858 5.435514 2.814910 7.282066 2.399522 2.394234 1.391361 1.391766 0.000000 4.568330 13.264467 3.130636 3.910500 8.666144 1.343877 2.209867 1.326600 3.339926 3.908730 2.509581 4.603446 4.665528 3.533634 5.148234 5.785777 6.507879 7.033119 7.332189 0.000000 6.409793 13.806505 4.398795 4.175813 9.855787 2.094248 1.321268 1.362644 4.291919 4.670918 3.495820 4.908974 5.751671 3.964476 6.596794 6.536772 7.927341 7.879848 8.487154 2.098602 0.000000 6.269443 4.519231 7.413891 7.010843 1.394840 8.642767 9.362126 10.766031 6.576867 8.064573 7.205341 7.437597 5.077556 9.526376 4.769044 4.258004 3.600885 2.884235 2.396191 9.581785 10.576475 0.000000 7.365811 4.025504 8.354936 7.911906 2.383463 9.795550 10.474369 11.896295 7.601500 8.841524 8.380550 8.156725 6.119366 10.336119 5.862629 5.204121 4.687927 3.821916 3.475748 10.732159 11.685266 1.389286 0.000000 6.645764 4.024060 7.768270 7.132769 2.423732 8.539859 9.165094 10.714504 6.739829 8.510898 7.112542 7.792936 5.333500 9.897376 5.154617 4.467982 4.141158 3.239484 3.016889 9.568601 10.425562 1.392569 2.425115 0.000000 8.627527 2.730567 9.507356 8.832973 3.662277 10.762230 11.335310 12.904899 8.647218 9.953045 9.356496 9.133730 7.211846 11.425874 7.077069 6.165585 5.947681 4.812461 4.679602 11.779891 12.589625 2.404258 1.393951 2.799846 0.000000 8.016825 2.730152 8.989097 8.133604 3.686396 9.624857 10.128548 11.816035 7.892452 9.653269 8.231730 8.802266 6.550868 11.022951 6.497022 5.550008 5.522727 4.356749 4.344674 10.722652 11.420970 2.403761 2.798024 1.391630 2.430487 0.000000 8.892369 1.767256 9.772080 8.914332 4.145196 10.666429 11.159586 12.849511 8.756802 10.303488 9.271247 9.409687 7.378387 11.723075 7.327775 6.294357 6.274401 5.013238 5.007488 11.756612 12.450148 2.751979 2.399031 2.399881 1.390503 1.392417 0.000000 4.472912 11.964582 2.062900 3.205874 7.047472 4.648034 5.288343 5.477875 3.105757 1.091468 4.407379 2.177530 3.729191 2.162893 4.293248 4.459958 5.344726 5.481017 5.855031 4.778509 5.700682 8.052300 8.715278 8.666833 9.884888 9.835782 10.377320 0.000000 2.754069 10.837795 2.774560 3.330347 6.220445 2.063387 3.282850 3.936235 2.166259 4.114243 1.087539 4.391705 2.699305 4.706571 2.930552 3.833402 4.140786 4.836018 4.949829 2.686824 4.125151 7.101875 8.340429 7.017486 9.372682 8.210147 9.295763 4.829334 0.000000 4.183589 10.139989 3.358796 2.592745 6.331084 2.075181 2.606034 4.236778 2.151088 4.304754 1.088685 3.983531 2.775781 4.897390 3.633867 3.336836 4.691311 4.467803 5.032441 3.322735 3.830093 6.921696 8.122254 6.644094 8.974030 7.652912 8.747320 5.196277 1.768665 0.000000 6.079120 11.412102 3.241113 2.054208 7.654172 4.355348 4.270745 5.378558 3.195849 2.203204 4.280183 1.088614 4.105319 2.662632 5.327823 4.208932 6.353759 5.436607 6.390582 5.024239 4.901163 8.267220 8.923871 8.574165 9.815950 9.490627 10.060242 2.832835 5.199469 4.580830 0.000000 5.090008 10.114262 2.858533 2.086678 6.030926 4.789929 5.122706 6.232370 2.727175 2.186964 4.185238 1.093896 2.972306 3.454232 4.065758 2.933144 4.882752 3.975748 4.835709 5.516841 5.955411 6.707918 7.304013 7.190527 8.284259 8.176750 8.663392 2.370621 4.888339 4.502701 1.789354 0.000000 5.198780 13.896250 2.654645 3.981994 8.962370 3.817996 4.316237 3.589806 3.831058 2.157662 4.375954 3.489237 5.075768 1.092311 5.623600 6.081808 6.927216 7.309686 7.667604 3.337004 4.136950 9.993230 10.843036 10.394789 11.998074 11.587448 12.321291 2.533851 4.775446 5.315163 3.732841 4.304272 0.000000 6.308303 13.726758 3.379411 3.826021 9.233646 4.637185 4.745692 4.626401 4.257695 2.146789 5.096674 2.897811 5.449699 1.093759 6.283113 6.109804 7.492907 7.345912 7.953991 4.553775 4.701762 10.120585 10.824795 10.554986 11.888273 11.635548 12.246198 2.463492 5.764149 5.825362 2.675294 3.674141 1.773600 0.000000 5.672582 13.265773 2.755518 2.946659 8.884321 2.981412 2.992792 3.030691 3.311035 2.162892 3.706217 2.740282 4.770045 1.092570 5.688997 5.536164 7.012467 6.888515 7.523923 2.992534 2.969887 9.727537 10.610624 9.948926 11.632600 11.024097 11.804399 3.070879 4.451727 4.396444 2.671959 3.795772 1.777166 1.775713 0.000000 4.915755 8.019480 3.829307 2.336578 4.570786 4.720306 5.045682 6.740350 2.691168 4.084557 3.611621 2.975024 2.137123 5.314090 3.364909 1.081738 3.850231 2.134585 3.371605 5.850858 6.252940 4.926992 5.761333 5.018776 6.568678 5.918900 6.619502 4.549923 4.235308 3.328335 3.613255 2.613317 6.075909 5.847767 5.256388 0.000000 2.796548 8.332905 5.066897 5.851975 2.551328 6.579971 7.713429 8.386601 4.754535 6.116169 5.259089 6.243211 3.423610 7.442919 2.157082 3.850281 1.081833 3.393048 2.143861 7.075811 8.656998 3.878410 4.906200 4.485225 6.196932 5.866781 6.580473 6.019565 4.722004 5.516213 7.312283 5.833168 7.522641 8.234292 7.790446 4.931994 0.000000 5.627386 5.788109 5.669879 4.726325 2.719220 6.834080 7.329841 8.944085 4.682803 6.065884 5.508318 5.138644 3.420355 7.469605 3.860192 2.149876 3.401171 1.081893 2.157021 7.905361 8.565918 2.634412 3.339976 2.911301 4.114408 3.766373 4.273846 6.216712 5.769990 5.168915 5.836500 4.428818 8.122778 7.977067 7.574349 2.459643 4.290553 0.000000 3.928563 13.368053 3.056726 4.388261 8.444591 2.129284 3.235865 2.153293 3.520724 4.031497 2.825526 4.962704 4.648214 3.800372 4.843111 5.915998 6.176179 7.063371 7.162659 1.078030 3.155881 9.469835 10.624747 9.542122 11.746022 10.769517 11.792302 4.717846 2.622779 3.779434 5.536992 5.765633 3.359124 4.852462 3.549871 6.164170 6.605129 8.018174 0.000000 7.480739 14.491701 5.345209 4.901048 10.783781 3.134540 2.099624 2.153702 5.222304 5.429625 4.485555 5.554639 6.687923 4.569341 7.608055 7.365128 8.925630 8.719472 9.414261 3.140293 1.078813 11.442784 12.526730 11.250537 13.378450 12.182352 13.201493 6.457070 5.165453 4.690531 5.353367 6.620440 4.799443 5.124613 3.515240 6.967483 9.687464 9.333967 4.169123 0.000000 7.368205 4.888767 8.333194 8.072376 2.594080 10.053881 10.784772 12.083915 7.743666 8.732796 8.665130 8.138833 6.269400 10.247223 5.942033 5.446859 4.763877 4.121260 3.676546 10.911274 11.945730 2.143868 1.082865 3.400299 2.158432 3.880758 3.388376 8.474766 8.618679 8.529632 8.918372 7.218278 10.720276 10.676125 10.628363 6.042276 4.907102 3.753884 10.746045 12.805767 0.000000 6.043633 4.883973 7.267023 6.672417 2.663943 7.776236 8.423123 9.944614 6.180306 8.137343 6.358658 7.488019 4.843336 9.456397 4.645191 4.139480 3.769244 3.123316 2.878852 8.797726 9.673093 2.150734 3.402393 1.083071 3.882848 2.153937 3.387843 8.392294 6.199878 5.851319 8.295345 7.019643 9.910195 10.193109 9.435197 4.734412 4.139364 3.064000 8.773940 10.509890 4.286949 0.000000 9.508262 2.871405 10.309493 9.632010 4.534249 11.690594 12.245185 13.813614 9.507000 10.660559 10.299709 9.822129 8.085505 12.142911 7.964516 7.016877 6.831640 5.682610 5.575426 12.700031 13.491485 3.388633 2.153685 3.882195 1.082364 3.410046 2.154280 10.523625 10.345249 9.941849 10.462225 8.913240 12.733482 12.538216 12.395756 7.370975 7.051505 4.942009 12.664439 14.265681 2.494021 4.965208 0.000000 8.512072 2.868671 9.455008 8.477069 4.569691 9.783421 10.207850 11.969898 8.268061 10.165526 8.434506 9.276114 7.023544 11.469533 7.038326 6.043727 6.169993 4.993568 5.075460 10.921198 11.509419 3.388718 3.880329 2.151261 3.409234 1.082328 2.155246 10.446172 8.420512 7.747943 9.922171 8.740743 12.046018 12.116297 11.373940 6.327392 6.533569 4.428099 11.025134 12.227867 4.963081 2.487337 4.301272 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969548 0.0616252 0.0593999 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= 712 RedAO= T EigKep= 1.54D-06 NBF= 712 NBsUse= 709 1.00D-06 EigRej= 6.16D-07 NBFU= 709 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= 714 714 714 714 714 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.96763877422 -2044.96763877407 0.000000000141 -2044.96763877 2 2.038162770938e+03 -1.015904050365e+04 3.400319621687e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830043202 LenY= 2829496342 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 4.6759 265.16 0.0378 0.000 103 107 -0.15208 105 106 0.66434 -2044.79580337 2 Singlet-A 4.9456 250.69 0.3826 0.000 105 107 0.68106 3 Singlet-A 5.0097 247.49 0.0227 0.000 101 107 0.18275 103 107 0.18031 103 109 -0.12911 104 106 -0.22975 105 108 0.54068 105 109 -0.14546 4 Singlet-A 5.3021 233.84 0.0284 0.000 103 106 -0.17674 104 106 0.46577 105 108 0.37341 105 109 0.26055 5 Singlet-A 5.3792 230.49 0.0071 0.000 104 106 -0.33540 104 107 0.25953 105 109 0.53508 6 Singlet-A 5.5348 224.01 0.1421 0.000 101 107 -0.15957 101 109 -0.11416 103 107 0.36088 103 108 -0.13029 104 107 0.13121 104 108 0.46430 104 109 -0.10616 105 106 0.18312 7 Singlet-A 5.5968 221.53 0.1130 0.000 103 106 0.52351 103 107 -0.10989 104 106 0.17727 104 107 0.37032 104 108 -0.10059 8 Singlet-A 5.6585 219.11 0.0162 0.000 103 106 -0.13481 104 107 0.13622 104 110 0.12820 105 109 -0.16908 105 110 0.54709 105 111 -0.27803 9 Singlet-A 5.7409 215.97 0.0143 0.000 101 106 0.14419 103 106 -0.13312 104 107 0.23186 104 112 -0.11932 104 113 -0.12097 105 110 -0.14852 105 112 0.51560 105 113 0.17577 10 Singlet-A 5.7492 215.65 0.0459 0.000 101 106 -0.19478 102 106 -0.17632 103 106 0.25986 103 108 0.18781 104 107 -0.29478 105 109 0.13612 105 111 -0.18461 105 112 0.34457 PT62826.800S Wed Jul 21 10:11:10 2021 GINC-DEPAZ12 PAULAPLA 21-Jul-2021 0 Electronic spectrum difenoconazole_RS CONF115 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2044.9676388 RMSD=5.613e-09 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7692888176 -0.5670013558 -2.8498701165 0 -7.7091746722 1.3108700603 1.5334608797 0 3.4434869775 0.1512987242 -0.3997977215 0 2.5347981179 -0.0706528459 1.6616937911 0 -2.7223531538 1.3336959157 -1.6423880147 0 3.7554143666 -2.4971990833 0.6094457225 0 4.0809461821 -2.8123228107 1.8942611281 0 5.8721157171 -3.068069349 0.5361281539 0 2.3652046143 -0.4496019125 0.3099923433 0 4.0933502656 1.1432434451 0.4464242999 0 2.4498327758 -1.9850115157 0.2358645128 0 3.144133245 1.2329434168 1.6414256425 0 1.0085035299 0.0232206843 -0.2394276996 0 5.497172735 0.6878686865 0.8000054649 0 0.6602507507 0.0105882102 -1.5972934783 0 0.0296924016 0.4681047456 0.6550648718 0 -0.5866598899 0.431362329 -2.0437063234 0 -1.2243761509 0.9006237586 0.2398851302 0 -1.5249334288 0.8787951283 -1.1188650991 0 4.8362692942 -2.6434807593 -0.1756401755 0 5.3551560217 -3.1472392921 1.7944143175 0 -3.8655998778 1.3115060965 -0.8435924736 0 -4.5696039951 2.4990909105 -0.6882303077 0 -4.3239037592 0.1200147599 -0.2872164166 0 -5.7581046931 2.5022465647 0.0401611597 0 -5.5054879607 0.119569982 0.4479653771 0 -6.2075850844 1.3121683744 0.6015699108 0 4.1165766672 2.0801068004 -0.1130836321 0 2.237837387 -2.3189576694 -0.777189246 0 1.7035651536 -2.4075510043 0.9065210909 0 3.6534911885 1.3792443176 2.5923360054 0 2.381247718 2.0040931287 1.5002054022 0 6.0637718681 0.4587587331 -0.1053216577 0 6.0151044433 1.4857336643 1.3398815691 0 5.4697284063 -0.2015321801 1.4339792788 0 0.2656407613 0.4844375817 1.7106305202 0 -0.8388704267 0.411685319 -3.0955453707 0 -1.9495473837 1.2488438122 0.9633228883 0 4.81698241 -2.448385804 -1.2356942643 0 5.9263564202 -3.4673094651 2.6518071268 0 -4.1906834859 3.4107041222 -1.1331771518 0 -3.7615639303 -0.7954096851 -0.4243807947 0 -6.3176156409 3.4197460191 0.1692124428 0 -5.8753566938 -0.7981534089 0.8866171053 Gaussian 16 21-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 126 C1[X(C19H17Cl2N3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/difenoconazole_RS/water/CONF1 #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 difenoconazole_RS CONF115 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 35 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1384 A 1222 A 1222 1787 1384 105 105 2675.6345069903 44 44 44 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 -0.0527013608 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.610432 0.000000 3.053154 11.378223 0.000000 4.602888 10.337506 2.263786 0.000000 5.024491 5.912269 6.399975 6.366066 0.000000 4.431391 12.115775 2.851388 2.912946 7.855443 0.000000 5.735156 12.495513 3.801593 3.156171 8.716779 1.362360 0.000000 5.878224 14.304588 4.139870 4.624834 9.898806 2.193557 2.262348 0.000000 3.217706 10.299964 1.423930 1.414023 5.733689 2.492992 3.322067 4.382458 0.000000 4.380840 11.853664 1.456835 2.319377 7.131145 3.659727 4.212231 4.572440 2.354200 0.000000 3.463474 10.758811 2.440335 2.388509 6.425975 1.451359 2.468857 3.602110 1.539526 3.539981 0.000000 5.030083 10.854125 2.329412 1.439119 6.723782 3.918241 4.160015 5.211745 2.282631 1.528753 3.579510 0.000000 2.782367 8.988831 2.443618 2.439805 4.195823 3.823431 4.693915 5.814833 1.538201 3.352778 2.517207 3.092241 0.000000 5.365949 13.241363 2.438249 3.177031 8.599011 3.635202 3.931213 3.783819 3.367963 1.517598 4.092533 2.557712 4.655140 0.000000 1.769894 9.029930 3.033183 3.760522 3.632445 4.553980 5.644549 6.418190 2.599304 4.152814 3.247382 4.260649 1.401870 5.440732 0.000000 4.047494 7.834022 3.587073 2.753019 3.687993 4.761944 5.358122 6.830270 2.532958 4.124640 3.471396 3.355239 1.398610 5.473814 2.383284 0.000000 2.682746 8.018720 4.361531 4.870884 2.352966 5.871056 6.914884 7.785715 3.876790 5.348834 4.500621 5.304861 2.442652 6.720529 1.389648 2.768503 0.000000 4.545607 6.625274 4.770705 4.134768 2.444267 6.039875 6.683515 8.136245 3.835768 5.327264 4.671907 4.599851 2.446493 6.748201 2.778346 1.390013 2.416956 0.000000 3.992318 6.742875 5.072624 5.011425 1.383772 6.501267 7.357253 8.545939 4.351947 5.838251 5.082858 5.435514 2.814910 7.282066 2.399522 2.394234 1.391361 1.391766 0.000000 4.568330 13.264467 3.130636 3.910500 8.666144 1.343877 2.209867 1.326600 3.339926 3.908730 2.509581 4.603446 4.665528 3.533634 5.148234 5.785777 6.507879 7.033119 7.332189 0.000000 6.409793 13.806505 4.398795 4.175813 9.855787 2.094248 1.321268 1.362644 4.291919 4.670918 3.495820 4.908974 5.751671 3.964476 6.596794 6.536772 7.927341 7.879848 8.487154 2.098602 0.000000 6.269443 4.519231 7.413891 7.010843 1.394840 8.642767 9.362126 10.766031 6.576867 8.064573 7.205341 7.437597 5.077556 9.526376 4.769044 4.258004 3.600885 2.884235 2.396191 9.581785 10.576475 0.000000 7.365811 4.025504 8.354936 7.911906 2.383463 9.795550 10.474369 11.896295 7.601500 8.841524 8.380550 8.156725 6.119366 10.336119 5.862629 5.204121 4.687927 3.821916 3.475748 10.732159 11.685266 1.389286 0.000000 6.645764 4.024060 7.768270 7.132769 2.423732 8.539859 9.165094 10.714504 6.739829 8.510898 7.112542 7.792936 5.333500 9.897376 5.154617 4.467982 4.141158 3.239484 3.016889 9.568601 10.425562 1.392569 2.425115 0.000000 8.627527 2.730567 9.507356 8.832973 3.662277 10.762230 11.335310 12.904899 8.647218 9.953045 9.356496 9.133730 7.211846 11.425874 7.077069 6.165585 5.947681 4.812461 4.679602 11.779891 12.589625 2.404258 1.393951 2.799846 0.000000 8.016825 2.730152 8.989097 8.133604 3.686396 9.624857 10.128548 11.816035 7.892452 9.653269 8.231730 8.802266 6.550868 11.022951 6.497022 5.550008 5.522727 4.356749 4.344674 10.722652 11.420970 2.403761 2.798024 1.391630 2.430487 0.000000 8.892369 1.767256 9.772080 8.914332 4.145196 10.666429 11.159586 12.849511 8.756802 10.303488 9.271247 9.409687 7.378387 11.723075 7.327775 6.294357 6.274401 5.013238 5.007488 11.756612 12.450148 2.751979 2.399031 2.399881 1.390503 1.392417 0.000000 4.472912 11.964582 2.062900 3.205874 7.047472 4.648034 5.288343 5.477875 3.105757 1.091468 4.407379 2.177530 3.729191 2.162893 4.293248 4.459958 5.344726 5.481017 5.855031 4.778509 5.700682 8.052300 8.715278 8.666833 9.884888 9.835782 10.377320 0.000000 2.754069 10.837795 2.774560 3.330347 6.220445 2.063387 3.282850 3.936235 2.166259 4.114243 1.087539 4.391705 2.699305 4.706571 2.930552 3.833402 4.140786 4.836018 4.949829 2.686824 4.125151 7.101875 8.340429 7.017486 9.372682 8.210147 9.295763 4.829334 0.000000 4.183589 10.139989 3.358796 2.592745 6.331084 2.075181 2.606034 4.236778 2.151088 4.304754 1.088685 3.983531 2.775781 4.897390 3.633867 3.336836 4.691311 4.467803 5.032441 3.322735 3.830093 6.921696 8.122254 6.644094 8.974030 7.652912 8.747320 5.196277 1.768665 0.000000 6.079120 11.412102 3.241113 2.054208 7.654172 4.355348 4.270745 5.378558 3.195849 2.203204 4.280183 1.088614 4.105319 2.662632 5.327823 4.208932 6.353759 5.436607 6.390582 5.024239 4.901163 8.267220 8.923871 8.574165 9.815950 9.490627 10.060242 2.832835 5.199469 4.580830 0.000000 5.090008 10.114262 2.858533 2.086678 6.030926 4.789929 5.122706 6.232370 2.727175 2.186964 4.185238 1.093896 2.972306 3.454232 4.065758 2.933144 4.882752 3.975748 4.835709 5.516841 5.955411 6.707918 7.304013 7.190527 8.284259 8.176750 8.663392 2.370621 4.888339 4.502701 1.789354 0.000000 5.198780 13.896250 2.654645 3.981994 8.962370 3.817996 4.316237 3.589806 3.831058 2.157662 4.375954 3.489237 5.075768 1.092311 5.623600 6.081808 6.927216 7.309686 7.667604 3.337004 4.136950 9.993230 10.843036 10.394789 11.998074 11.587448 12.321291 2.533851 4.775446 5.315163 3.732841 4.304272 0.000000 6.308303 13.726758 3.379411 3.826021 9.233646 4.637185 4.745692 4.626401 4.257695 2.146789 5.096674 2.897811 5.449699 1.093759 6.283113 6.109804 7.492907 7.345912 7.953991 4.553775 4.701762 10.120585 10.824795 10.554986 11.888273 11.635548 12.246198 2.463492 5.764149 5.825362 2.675294 3.674141 1.773600 0.000000 5.672582 13.265773 2.755518 2.946659 8.884321 2.981412 2.992792 3.030691 3.311035 2.162892 3.706217 2.740282 4.770045 1.092570 5.688997 5.536164 7.012467 6.888515 7.523923 2.992534 2.969887 9.727537 10.610624 9.948926 11.632600 11.024097 11.804399 3.070879 4.451727 4.396444 2.671959 3.795772 1.777166 1.775713 0.000000 4.915755 8.019480 3.829307 2.336578 4.570786 4.720306 5.045682 6.740350 2.691168 4.084557 3.611621 2.975024 2.137123 5.314090 3.364909 1.081738 3.850231 2.134585 3.371605 5.850858 6.252940 4.926992 5.761333 5.018776 6.568678 5.918900 6.619502 4.549923 4.235308 3.328335 3.613255 2.613317 6.075909 5.847767 5.256388 0.000000 2.796548 8.332905 5.066897 5.851975 2.551328 6.579971 7.713429 8.386601 4.754535 6.116169 5.259089 6.243211 3.423610 7.442919 2.157082 3.850281 1.081833 3.393048 2.143861 7.075811 8.656998 3.878410 4.906200 4.485225 6.196932 5.866781 6.580473 6.019565 4.722004 5.516213 7.312283 5.833168 7.522641 8.234292 7.790446 4.931994 0.000000 5.627386 5.788109 5.669879 4.726325 2.719220 6.834080 7.329841 8.944085 4.682803 6.065884 5.508318 5.138644 3.420355 7.469605 3.860192 2.149876 3.401171 1.081893 2.157021 7.905361 8.565918 2.634412 3.339976 2.911301 4.114408 3.766373 4.273846 6.216712 5.769990 5.168915 5.836500 4.428818 8.122778 7.977067 7.574349 2.459643 4.290553 0.000000 3.928563 13.368053 3.056726 4.388261 8.444591 2.129284 3.235865 2.153293 3.520724 4.031497 2.825526 4.962704 4.648214 3.800372 4.843111 5.915998 6.176179 7.063371 7.162659 1.078030 3.155881 9.469835 10.624747 9.542122 11.746022 10.769517 11.792302 4.717846 2.622779 3.779434 5.536992 5.765633 3.359124 4.852462 3.549871 6.164170 6.605129 8.018174 0.000000 7.480739 14.491701 5.345209 4.901048 10.783781 3.134540 2.099624 2.153702 5.222304 5.429625 4.485555 5.554639 6.687923 4.569341 7.608055 7.365128 8.925630 8.719472 9.414261 3.140293 1.078813 11.442784 12.526730 11.250537 13.378450 12.182352 13.201493 6.457070 5.165453 4.690531 5.353367 6.620440 4.799443 5.124613 3.515240 6.967483 9.687464 9.333967 4.169123 0.000000 7.368205 4.888767 8.333194 8.072376 2.594080 10.053881 10.784772 12.083915 7.743666 8.732796 8.665130 8.138833 6.269400 10.247223 5.942033 5.446859 4.763877 4.121260 3.676546 10.911274 11.945730 2.143868 1.082865 3.400299 2.158432 3.880758 3.388376 8.474766 8.618679 8.529632 8.918372 7.218278 10.720276 10.676125 10.628363 6.042276 4.907102 3.753884 10.746045 12.805767 0.000000 6.043633 4.883973 7.267023 6.672417 2.663943 7.776236 8.423123 9.944614 6.180306 8.137343 6.358658 7.488019 4.843336 9.456397 4.645191 4.139480 3.769244 3.123316 2.878852 8.797726 9.673093 2.150734 3.402393 1.083071 3.882848 2.153937 3.387843 8.392294 6.199878 5.851319 8.295345 7.019643 9.910195 10.193109 9.435197 4.734412 4.139364 3.064000 8.773940 10.509890 4.286949 0.000000 9.508262 2.871405 10.309493 9.632010 4.534249 11.690594 12.245185 13.813614 9.507000 10.660559 10.299709 9.822129 8.085505 12.142911 7.964516 7.016877 6.831640 5.682610 5.575426 12.700031 13.491485 3.388633 2.153685 3.882195 1.082364 3.410046 2.154280 10.523625 10.345249 9.941849 10.462225 8.913240 12.733482 12.538216 12.395756 7.370975 7.051505 4.942009 12.664439 14.265681 2.494021 4.965208 0.000000 8.512072 2.868671 9.455008 8.477069 4.569691 9.783421 10.207850 11.969898 8.268061 10.165526 8.434506 9.276114 7.023544 11.469533 7.038326 6.043727 6.169993 4.993568 5.075460 10.921198 11.509419 3.388718 3.880329 2.151261 3.409234 1.082328 2.155246 10.446172 8.420512 7.747943 9.922171 8.740743 12.046018 12.116297 11.373940 6.327392 6.533569 4.428099 11.025134 12.227867 4.963081 2.487337 4.301272 0.000000 C19H17Cl2N3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 389.12759999999975 AuxInfo=1/0/N:14,25,26,23,24,18,16,17,12,11,21,20,10,27,22,19,13,15,9,2,1,8,7,6,4,5,3/E:(2,3)(4,5)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,22.2,23.2/rA:44ClClOOONN2N2CCCCC3CC3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;;s6;;s3s4;s3;s6s9;s4s10;s9;s10;s1s13;s13;s15;s16;s5s17s18;s6s8;s7s8;s5;s22;s22;s23;s24;s2s25s26;s10;s11;s11;s12;s12;s14;s14;s14;s16;s17;s18;s20;s21;s23;s24;s25;s26;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3969548 0.0616252 0.0593999 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= 1222 RedAO= T EigKep= 1.14D-06 NBF= 1222 NBsUse= 1217 1.00D-06 EigRej= 9.24D-07 NBFU= 1217 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= 1319 1319 1319 1319 1319 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 1 1 -2044.97253030781 -2045.05522073296 -0.082690425149 -2045.05517096634 0.000049766617 -2045.05575072029 -0.000579753945 -2045.05579690719 -0.000046186900 -2045.05580321920 -0.000006312012 -2045.05580376375 -0.000000544550 -2045.05580379342 -0.000000029663 -2045.05580379867 -0.000000005251 -2045.05580379949 -0.000000000829 -2045.05580379958 -0.000000000085 -2045.05580379925 0.000000000329 -2045.05580380 12 2.037748217953e+03 -1.015917581202e+04 3.400781318017e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827289734 LenY= 2825372894 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. PT54616S Wed Jul 21 11:08:17 2021 GINC-DEPAZ12 PAULAPLA 21-Jul-2021 0 Single Point difenoconazole_RS CONF115 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2045.0558038 RMSD=4.206e-09 Dipole=-1.0613519,1.6082435,0.0035671 Quadrupole=-18.0068705,12.8384081,5.1684624,17.0558742,2.8556711,5.7110559 PG=C01 [X(C19H17Cl2N3O3)] 0 1.7692888176 -0.5670013558 -2.8498701165 0 -7.7091746722 1.3108700603 1.5334608797 0 3.4434869775 0.1512987242 -0.3997977215 0 2.5347981179 -0.0706528459 1.6616937911 0 -2.7223531538 1.3336959157 -1.6423880147 0 3.7554143666 -2.4971990833 0.6094457225 0 4.0809461821 -2.8123228107 1.8942611281 0 5.8721157171 -3.068069349 0.5361281539 0 2.3652046143 -0.4496019125 0.3099923433 0 4.0933502656 1.1432434451 0.4464242999 0 2.4498327758 -1.9850115157 0.2358645128 0 3.144133245 1.2329434168 1.6414256425 0 1.0085035299 0.0232206843 -0.2394276996 0 5.497172735 0.6878686865 0.8000054649 0 0.6602507507 0.0105882102 -1.5972934783 0 0.0296924016 0.4681047456 0.6550648718 0 -0.5866598899 0.431362329 -2.0437063234 0 -1.2243761509 0.9006237586 0.2398851302 0 -1.5249334288 0.8787951283 -1.1188650991 0 4.8362692942 -2.6434807593 -0.1756401755 0 5.3551560217 -3.1472392921 1.7944143175 0 -3.8655998778 1.3115060965 -0.8435924736 0 -4.5696039951 2.4990909105 -0.6882303077 0 -4.3239037592 0.1200147599 -0.2872164166 0 -5.7581046931 2.5022465647 0.0401611597 0 -5.5054879607 0.119569982 0.4479653771 0 -6.2075850844 1.3121683744 0.6015699108 0 4.1165766672 2.0801068004 -0.1130836321 0 2.237837387 -2.3189576694 -0.777189246 0 1.7035651536 -2.4075510043 0.9065210909 0 3.6534911885 1.3792443176 2.5923360054 0 2.381247718 2.0040931287 1.5002054022 0 6.0637718681 0.4587587331 -0.1053216577 0 6.0151044433 1.4857336643 1.3398815691 0 5.4697284063 -0.2015321801 1.4339792788 0 0.2656407613 0.4844375817 1.7106305202 0 -0.8388704267 0.411685319 -3.0955453707 0 -1.9495473837 1.2488438122 0.9633228883 0 4.81698241 -2.448385804 -1.2356942643 0 5.9263564202 -3.4673094651 2.6518071268 0 -4.1906834859 3.4107041222 -1.1331771518 0 -3.7615639303 -0.7954096851 -0.4243807947 0 -6.3176156409 3.4197460191 0.1692124428 0 -5.8753566938 -0.7981534089 0.8866171053