Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization propiconazole_RR CONF220 water EM64L-G16RevC.01 16-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2653764/Gau-37997.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2653764/" oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF22 chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF220/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,14=-2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization propiconazole_RR CONF220 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7663 1.7612 1.4199 1.4489 1.4184 1.4379 1.365 1.4505 1.3476 1.3235 1.3269 1.3653 1.5428 1.5353 1.5243 1.5237 1.098 1.0952 1.0906 1.5337 1.0976 1.097 1.0912 1.0879 1.4036 1.3998 1.53 1.0959 1.0962 1.3948 1.3923 1.0829 1.0962 1.0963 1.0951 1.3919 1.0828 1.3912 1.0836 1.0793 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.2905 107.1612 121.584 109.5487 127.8128 102.1458 102.1579 106.8149 111.1045 109.6469 106.3873 111.2952 111.462 102.0678 109.5223 108.1803 117.2231 109.394 109.9102 102.3848 110.0884 108.0364 112.5912 113.4188 109.966 115.3915 107.5716 107.6906 110.2368 109.2004 106.3441 110.6608 109.04 108.3216 108.619 111.0197 109.1464 123.9353 118.8761 117.1886 111.9183 109.0767 110.1314 109.8583 109.3069 106.3966 122.1718 115.89 121.9378 122.2969 118.3564 119.3455 111.0955 111.166 111.329 107.5544 107.7678 107.7526 118.6322 120.4445 120.9233 118.5053 120.6397 120.855 110.6744 122.5348 126.7842 118.8661 119.6996 121.4342 115.4543 121.4591 123.0822 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 -0.4313 115.1986 -121.1442 20.702 145.6008 -94.6146 -21.8303 -140.5777 97.8246 33.9973 -85.9425 153.961 -170.2711 -1.1528 88.7175 -151.8693 -33.1989 -78.2688 41.1444 159.8149 1.4828 -179.3866 169.7374 -11.132 0.4958 -178.7651 -1.0842 179.831 0.3478 179.5954 -53.2995 -172.966 67.019 62.5946 -57.0719 -177.087 -175.914 64.4195 -55.5956 -51.6762 128.2916 -169.6345 10.3333 71.771 -108.2612 -32.7456 85.4344 -148.8855 -152.3676 -34.1876 91.4924 81.6803 -160.1397 -34.4596 -55.7862 -179.2862 66.4564 59.7988 -63.7012 -177.9586 -174.5045 61.9955 -52.2619 175.2675 53.4922 -62.9243 -62.6493 175.5753 59.1588 53.836 -67.9393 175.6442 -1.0075 179.2034 179.0242 -0.7649 -179.201 0.3787 0.7689 -179.6513 -59.9952 59.7428 179.8879 61.3302 -178.9318 -58.7867 177.7245 -62.5375 57.6077 -179.5319 0.4783 0.2697 -179.7201 -0.2745 179.6638 -179.8502 0.0881 -179.8437 0.2615 0.146 -179.7487 179.8459 -0.2602 -0.0922 179.8017 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2167.7113272814 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 602 RedAO= T EigKep= 2.39D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.38D-07 NBFU= 599 Berny optimization. local minimum Step number 23 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00177 0.00301 0.00339 0.00372 0.00454 0.00594 0.00815 0.01098 0.01347 0.01449 0.02071 0.02149 0.02160 0.02173 0.02182 0.02196 0.02205 0.02407 0.02429 0.03345 0.03529 0.03672 0.04071 0.04484 0.04737 0.04799 0.04897 0.05326 0.05350 0.05484 0.05513 0.05653 0.05901 0.06552 0.07237 0.07938 0.08391 0.08850 0.09221 0.09373 0.10282 0.10880 0.11063 0.12241 0.12401 0.12781 0.15365 0.15824 0.15936 0.15990 0.15998 0.16002 0.16009 0.16029 0.16068 0.17220 0.19764 0.21171 0.21870 0.22407 0.23104 0.23310 0.23770 0.24276 0.24798 0.25013 0.25077 0.26077 0.26956 0.28330 0.28985 0.29214 0.29379 0.29423 0.29758 0.31701 0.33155 0.33485 0.33940 0.33990 0.34065 0.34098 0.34154 0.34203 0.34332 0.34466 0.34685 0.34715 0.34919 0.35405 0.35602 0.35674 0.35812 0.36096 0.36465 0.37644 0.38440 0.40125 0.41591 0.42332 0.43787 0.44559 0.46178 0.46655 0.47026 0.47202 0.49241 0.52491 0.54975 0.58826 0.64385 -1.59283341e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 3.33683 3.32975 2.68043 2.74997 2.67519 2.71805 2.57603 2.74415 2.53962 2.49571 2.50769 2.57524 2.90785 2.90839 2.89014 2.87962 2.06664 2.06545 2.05676 2.89643 2.07313 2.07005 2.05930 2.05254 2.64693 2.64137 2.89101 2.06621 2.06814 2.63124 2.62759 2.04358 2.06939 2.06924 2.06734 2.62396 2.04329 2.62339 2.04460 2.03590 2.03847 1.91428 1.86212 2.12554 1.91051 2.24012 1.79108 1.79125 1.84982 1.93622 1.93665 1.86705 1.94280 1.92882 1.80019 1.93286 1.86273 2.02559 1.91448 1.91862 1.80164 1.92088 1.88354 1.96401 1.97134 1.91745 2.01484 1.87108 1.88760 1.92096 1.90585 1.85677 1.94850 1.90601 1.88252 1.88770 1.93772 1.90082 2.16054 2.07871 2.04393 1.95380 1.90412 1.92371 1.91385 1.90992 1.85586 2.13331 2.02042 2.12945 2.13476 2.07120 2.07718 1.93803 1.94043 1.94125 1.87900 1.88081 1.88161 2.07016 2.10256 2.11046 2.06791 2.10489 2.11038 1.92712 2.14377 2.21219 2.07485 2.08833 2.12001 2.00467 2.12510 2.15340 0.26666 2.28723 -1.84475 0.09368 2.27197 -1.92326 -0.54423 -2.61124 1.56320 0.59095 -1.50903 2.68185 -3.03909 -0.01463 1.69720 -2.49939 -0.43614 -1.30343 0.78317 2.84642 0.01676 -3.13941 3.03134 -0.12483 0.00821 -3.12692 -0.01086 -3.13716 0.00136 3.13638 -0.87279 -2.97016 1.22852 1.13708 -0.96030 -3.04480 -3.02849 1.15732 -0.92719 -0.87691 2.26624 -2.93254 0.21060 1.27854 -1.86149 -0.40964 1.66059 -2.43909 -2.52620 -0.45597 1.72753 1.56992 -2.64304 -0.45953 -0.93048 -3.07766 1.20976 1.11367 -1.03351 -3.02927 -2.98456 1.15144 -0.84431 -3.14132 1.02040 -1.01121 -1.02079 3.14093 1.10932 1.01137 -1.11010 3.14147 -0.01818 3.12662 3.12189 -0.01650 -3.12551 0.00553 0.01754 -3.13461 -1.03394 1.05770 -3.12840 1.08192 -3.10963 -1.01254 3.11127 -1.08028 1.01681 -3.13458 0.00911 0.00400 -3.13549 -0.00597 3.13283 -3.13698 0.00182 -3.13495 0.00843 0.00453 -3.13527 3.13590 -0.00749 -0.00289 3.13690 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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-0.00015 0.00011 0.00024 0.00024 0.00019 0.00031 0.00031 0.00010 0.00022 0.00022 -0.00025 -0.00028 -0.00028 -0.00042 -0.00044 -0.00044 -0.00045 -0.00047 -0.00047 -0.00026 -0.00030 -0.00008 -0.00011 0.00026 0.00021 0.00009 0.00004 -0.00003 -0.00007 -0.00003 0.00003 -0.00001 0.00003 0.00002 -0.00002 0.00003 0.00000 0.00004 0.00004 0.00007 0.00001 0.00000 0.00006 0.00006 0.00015 0.00007 0.00011 0.00003 -0.00017 -0.00009 -0.00017 -0.00009 -0.00001 -0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00004 0.00000 -0.00003 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00000 -0.00001 0.00002 -0.00001 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00000 0.00004 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00021 0.00022 0.00019 -0.00022 -0.00021 -0.00023 -0.00011 -0.00010 -0.00009 -0.00002 -0.00001 0.00001 -0.00009 0.00001 -0.00015 -0.00014 -0.00015 -0.00027 -0.00027 -0.00028 -0.00001 -0.00000 0.00010 0.00011 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00017 -0.00016 -0.00013 -0.00017 -0.00017 -0.00014 -0.00016 -0.00016 -0.00013 0.00006 0.00006 0.00005 0.00005 0.00003 0.00004 0.00014 0.00013 0.00012 0.00011 0.00010 0.00009 0.00014 0.00013 0.00012 -0.00003 -0.00004 -0.00003 -0.00000 -0.00002 -0.00000 -0.00002 -0.00003 -0.00002 -0.00000 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00001 -0.00001 -0.00006 -0.00006 -0.00006 -0.00006 -0.00005 -0.00006 -0.00006 -0.00006 -0.00007 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00002 0.00003 0.00002 -0.00000 0.00002 -0.00001 -0.00003 -0.00000 -0.00004 -0.00001 3.33682 3.32974 2.68045 2.74995 2.67519 2.71805 2.57604 2.74414 2.53961 2.49572 2.50769 2.57523 2.90783 2.90841 2.89015 2.87962 2.06665 2.06544 2.05676 2.89643 2.07314 2.07006 2.05931 2.05254 2.64693 2.64137 2.89101 2.06621 2.06814 2.63124 2.62759 2.04358 2.06939 2.06924 2.06734 2.62396 2.04329 2.62340 2.04460 2.03590 2.03848 1.91427 1.86210 2.12558 1.91051 2.24009 1.79107 1.79126 1.84981 1.93621 1.93667 1.86707 1.94282 1.92879 1.80021 1.93288 1.86273 2.02558 1.91449 1.91860 1.80166 1.92086 1.88354 1.96400 1.97136 1.91743 2.01486 1.87106 1.88759 1.92097 1.90584 1.85677 1.94854 1.90599 1.88254 1.88770 1.93770 1.90081 2.16054 2.07871 2.04393 1.95380 1.90413 1.92372 1.91384 1.90992 1.85586 2.13331 2.02042 2.12945 2.13476 2.07120 2.07718 1.93803 1.94043 1.94124 1.87900 1.88081 1.88161 2.07016 2.10256 2.11046 2.06791 2.10489 2.11038 1.92712 2.14376 2.21219 2.07485 2.08833 2.12000 2.00468 2.12509 2.15340 0.26687 2.28745 -1.84456 0.09346 2.27176 -1.92349 -0.54434 -2.61134 1.56312 0.59093 -1.50905 2.68186 -3.03918 -0.01462 1.69705 -2.49953 -0.43629 -1.30370 0.78291 2.84615 0.01675 -3.13942 3.03144 -0.12472 0.00821 -3.12694 -0.01085 -3.13716 0.00135 3.13638 -0.87295 -2.97033 1.22838 1.13691 -0.96047 -3.04494 -3.02865 1.15716 -0.92731 -0.87685 2.26630 -2.93250 0.21066 1.27858 -1.86146 -0.40950 1.66072 -2.43898 -2.52609 -0.45587 1.72762 1.57006 -2.64290 -0.45941 -0.93051 -3.07770 1.20974 1.11367 -1.03353 -3.02927 -2.98458 1.15141 -0.84433 -3.14132 1.02041 -1.01121 -1.02079 3.14094 1.10932 1.01136 -1.11010 3.14147 -0.01817 3.12661 3.12189 -0.01651 -3.12551 0.00552 0.01754 -3.13462 -1.03400 1.05764 -3.12846 1.08187 -3.10968 -1.01260 3.11120 -1.08035 1.01674 -3.13459 0.00911 0.00401 -3.13548 -0.00597 3.13284 -3.13696 0.00185 -3.13493 0.00843 0.00455 -3.13528 3.13588 -0.00749 -0.00293 3.13689 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.001524 0.000307 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.377710e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7658 1.762 1.4184 1.4552 1.4157 1.4383 1.3632 1.4521 1.3439 1.3207 1.327 1.3628 1.5388 1.5391 1.5294 1.5238 1.0936 1.093 1.0884 1.5327 1.0971 1.0954 1.0897 1.0862 1.4007 1.3978 1.5299 1.0934 1.0944 1.3924 1.3905 1.0814 1.0951 1.095 1.094 1.3885 1.0813 1.3882 1.082 1.0774 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.6799 106.6919 121.7844 109.4639 128.3494 102.6213 102.6313 105.9867 110.9373 110.9619 106.9738 111.3144 110.5132 103.1435 110.7448 106.7265 116.0577 109.6919 109.9291 103.2266 110.0581 107.9189 112.5297 112.9493 109.8616 115.4416 107.2049 108.1515 110.0632 109.1972 106.3851 111.6406 109.2063 107.8607 108.1575 111.023 108.9088 123.7901 119.1013 117.1085 111.9442 109.0981 110.2207 109.6554 109.4301 106.3331 122.2296 115.7616 122.0085 122.3126 118.6712 119.0135 111.0409 111.1786 111.2252 107.6589 107.7625 107.8085 118.6115 120.4678 120.9206 118.4824 120.6015 120.916 110.416 122.8288 126.7493 118.88 119.6524 121.4676 114.8593 121.7591 123.3805 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 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0.5219 0.2292 -179.6505 -0.3423 179.4978 -179.7356 0.1045 -179.6193 0.4831 0.2598 -179.6378 179.674 -0.4292 -0.1655 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0481263455 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.389612 0.000000 3.047994 6.727553 0.000000 4.604402 6.705513 2.278870 0.000000 4.446267 8.255127 2.833991 2.831894 0.000000 4.483347 8.997217 3.059731 3.847311 1.365001 0.000000 6.470564 10.282343 4.312526 4.041909 2.199888 2.273523 0.000000 3.208951 6.099777 1.419885 1.418431 2.462413 3.271682 4.262388 0.000000 4.451770 7.641939 1.448876 2.308901 3.369411 3.570676 4.136307 2.339779 0.000000 5.101665 7.215347 2.312149 1.437891 3.705353 4.381923 4.464196 2.298491 1.524255 0.000000 4.899790 7.982844 2.428254 3.685006 4.769430 4.704970 5.401157 3.595211 1.523710 2.601912 0.000000 3.452485 6.840342 2.444155 2.372135 1.450518 2.457891 3.601859 1.542812 3.411779 3.522672 4.768992 0.000000 2.780367 4.565659 2.416394 2.439408 3.820646 4.603256 5.760259 1.535260 3.440476 3.198443 4.329136 2.543733 0.000000 4.681209 6.975921 2.960031 4.177950 5.700322 5.769728 6.692761 3.939524 2.584174 3.186528 1.533674 5.325606 4.111132 0.000000 1.766346 4.015638 3.005330 3.763259 4.569462 5.079430 6.642068 2.594850 4.261110 4.374434 4.860444 3.268843 1.403637 4.414237 0.000000 4.051116 4.019447 3.542753 2.737700 4.760872 5.738145 6.533271 2.528293 4.211725 3.468031 5.061654 3.517389 1.399839 4.675905 2.392765 0.000000 5.670779 7.839903 4.341020 5.696344 7.060474 6.948935 7.915350 5.427770 3.925728 4.626978 2.538678 6.757684 5.525456 1.529997 5.613590 6.072351 0.000000 2.686469 2.721408 4.325022 4.874534 5.905949 6.455382 7.995985 3.876877 5.480030 5.440268 5.916311 4.543616 2.446866 5.179072 1.394835 2.781846 6.211365 0.000000 4.550365 2.732259 4.719107 4.122075 6.056252 6.991683 7.902969 3.831565 5.440235 4.730492 6.084316 4.727496 2.445590 5.406858 2.786091 1.392333 6.634646 2.427489 0.000000 5.720226 9.115835 3.671405 2.999257 1.347620 2.215928 1.326933 3.248220 3.722394 3.761127 5.172737 2.513350 4.670996 6.258745 5.643366 5.349315 7.625030 6.945044 6.703438 0.000000 3.990807 1.761188 5.013543 4.995776 6.522669 7.278231 8.531680 4.338683 5.959579 5.565968 6.439937 5.127456 2.804507 5.613976 2.396580 2.392278 6.682765 1.391900 1.391230 7.382317 0.000000 5.761965 10.144365 3.926119 4.385128 2.091699 1.323536 1.365255 4.186756 3.985534 4.734771 5.078215 3.482526 5.645267 6.360749 6.275875 6.656801 7.475847 7.662514 7.980489 2.094694 8.400865 0.000000 5.024559 8.601534 2.073055 2.729846 2.990828 2.996079 3.250071 2.866919 1.097995 2.154169 2.160272 3.500368 4.218502 3.516024 5.047857 5.040173 4.693106 6.347792 6.340373 3.127858 6.883892 3.106556 0.000000 5.218398 6.596291 2.802649 2.085361 4.638501 5.322746 5.553646 2.771617 2.192113 1.095188 2.751700 4.200455 3.148894 2.795559 4.255670 3.131668 4.199432 5.104992 4.199326 4.795371 5.060467 5.779174 3.065804 0.000000 6.137768 8.142774 3.247709 2.056249 4.081160 4.769246 4.315066 3.201877 2.198709 1.090647 3.155288 4.182496 4.196638 3.937829 5.430245 4.317534 5.244695 6.485562 5.572021 3.765844 6.524291 4.833141 2.399630 1.790161 0.000000 5.986978 8.797408 3.359941 4.161883 5.377024 5.332459 5.627211 4.386915 2.129810 2.861770 1.097559 5.539196 5.195246 2.172855 5.857519 5.761019 2.811503 6.881819 6.797768 5.534239 7.283370 5.463996 2.472764 2.998430 3.049443 0.000000 4.825407 8.529038 2.701528 4.399854 4.871603 4.497818 5.437347 4.064106 2.130938 3.505042 1.096978 5.010268 4.858034 2.159193 5.173601 5.790136 2.726081 6.276360 6.799905 5.391065 6.993010 4.863349 2.411337 3.787179 4.040378 1.756593 0.000000 4.159151 6.733099 3.363753 2.577153 2.080247 3.299872 3.988915 2.155457 4.201502 3.950988 5.616106 1.091199 2.802103 6.093333 3.650100 3.401007 7.575611 4.736339 4.543818 2.733972 5.090348 4.157199 4.309796 4.559014 4.498414 6.317174 5.975568 0.000000 2.759967 6.694838 2.776681 3.329698 2.068691 2.587663 4.249416 2.183507 4.007551 4.366394 5.182734 1.087852 2.767088 5.622406 2.997906 3.926844 6.958113 4.237912 4.947858 3.334869 5.054755 3.823245 4.133568 4.949731 5.127247 6.072412 5.253025 1.775616 0.000000 3.675009 6.171280 2.580683 4.080483 5.414543 5.491897 6.725345 3.503752 2.783764 3.436876 2.156827 4.837664 3.425841 1.095929 3.468761 4.150928 2.163592 4.207462 4.793471 6.176749 4.798772 6.286281 3.765083 3.083184 4.376894 3.069183 2.532648 5.618803 4.967007 0.000000 5.178846 6.624611 3.362866 3.966535 5.983147 6.278650 6.971549 4.005881 2.870590 2.909599 2.170536 5.507294 4.024211 1.096247 4.530229 4.256044 2.156790 5.161367 4.918965 6.413783 5.319253 6.838942 3.876063 2.189936 3.594655 2.506005 3.069173 6.116316 5.938693 1.755305 0.000000 4.915880 4.874179 3.785088 2.310723 4.698954 5.803983 6.210791 2.684279 4.138067 3.059819 5.112391 3.650429 2.138281 4.909844 3.373041 1.082921 6.354494 3.864766 2.142233 5.014620 3.374377 6.547371 4.875776 2.767268 3.700967 5.642747 5.950371 3.393191 4.313323 4.606562 4.355588 0.000000 5.555756 8.339988 4.484313 6.172208 7.114734 6.799174 7.944276 5.725571 4.209058 5.194800 2.801847 6.902812 5.911909 2.179452 5.837775 6.657142 1.096244 6.499717 7.254609 7.769525 7.165862 7.332656 4.830616 4.944331 5.836869 3.186662 2.537397 7.816400 6.975399 2.524374 3.075960 7.020787 0.000000 6.654450 8.693925 4.971947 6.089548 7.548233 7.440885 8.139455 6.042459 4.256304 4.851004 2.800958 7.383395 6.279813 2.180375 6.531648 6.725197 1.096297 7.164988 7.344099 7.947307 7.534344 7.799547 4.903712 4.434391 5.260451 2.628582 3.063793 8.177049 7.696266 3.081592 2.525128 6.857101 1.768779 0.000000 5.891788 7.395492 4.994703 6.263402 7.799385 7.765198 8.822524 5.944522 4.752768 5.278729 3.495978 7.327224 5.764669 2.181510 5.708119 6.179429 1.095104 6.062704 6.514934 8.427192 6.445630 8.391381 5.620488 4.674334 5.958777 3.810511 3.743757 8.084866 7.471482 2.511174 2.495557 6.550996 1.770225 1.770096 0.000000 2.792823 2.865047 5.026084 5.853128 6.616315 7.014894 8.737134 4.749280 6.243127 6.372230 6.543748 5.293025 3.424786 5.738567 2.156101 3.864689 6.589937 1.082850 3.409868 7.746555 2.158481 8.273183 7.088209 6.047118 7.439593 7.552607 6.770134 5.551277 4.805965 4.697232 5.843316 4.947606 6.753829 7.609043 6.355356 0.000000 5.633732 2.882596 5.620964 4.718030 6.854452 7.875451 8.586981 4.684725 6.181916 5.273240 6.812147 5.572723 3.424190 6.100212 3.869646 2.156490 7.285267 3.410180 1.083560 7.360612 2.157754 8.791607 7.077376 4.650115 5.984623 7.416861 7.615094 5.259454 5.889128 5.605828 5.459958 2.475295 8.002345 7.906262 7.104910 4.306892 0.000000 6.215601 8.974489 4.150989 2.836005 2.131994 3.242008 2.154240 3.433969 4.120834 3.740097 5.618255 2.834162 4.711181 6.593892 5.841670 5.113448 8.025036 7.045420 6.444210 1.079286 7.283963 3.153837 3.683247 4.698394 3.609946 5.906793 6.014444 2.672105 3.797728 6.546095 6.571312 4.601564 8.301188 8.308817 8.769302 7.932610 6.968285 0.000000 6.369059 11.017916 4.644084 5.356075 3.133797 2.100748 2.154779 5.113954 4.616615 5.539704 5.479426 4.472372 6.551026 6.831369 7.076453 7.622632 7.786838 8.465294 8.931853 3.137849 9.284582 1.080846 3.665611 6.568060 5.598539 5.795955 5.081080 5.199397 4.683014 6.806985 7.415880 7.548788 7.518781 8.061420 8.751530 9.003119 9.771403 4.168609 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3545988 0.1556953 0.1357912 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 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5.634277 4.699177 2.442307 4.748551 2.780277 1.390460 5.831809 2.422345 0.000000 5.676760 9.132382 3.596734 3.037814 1.343908 2.210255 1.327011 3.240713 3.962494 3.924821 5.455542 2.517240 4.676792 6.368818 5.629659 5.379618 7.809027 6.937995 6.732972 0.000000 3.983863 1.762028 5.036716 4.996351 6.508477 7.275359 8.558604 4.338037 5.756820 5.413794 5.935595 5.103557 2.799928 4.855105 2.391333 2.387814 5.758472 1.388540 1.388239 7.394170 0.000000 5.713110 10.158853 4.025273 4.560299 2.095040 1.320674 1.362758 4.279992 4.532597 5.142988 5.767847 3.491362 5.705261 6.819287 6.282059 6.741769 8.085737 7.658226 8.044172 2.099756 8.425017 0.000000 5.020012 8.467862 2.056630 2.824478 3.490180 3.721543 3.861808 2.983014 1.093621 2.159223 2.157342 3.826382 4.216830 3.508844 5.007705 5.009276 4.691250 6.260723 6.260844 3.573135 6.780782 3.894433 0.000000 5.163292 6.362784 2.911742 2.083690 4.768343 5.638020 5.846734 2.765592 2.194234 1.092987 2.695033 4.205169 3.023116 2.818650 4.129114 2.935054 4.131396 4.931651 3.969668 4.924787 4.843035 6.172146 3.045075 0.000000 6.072510 7.996930 3.224968 2.053453 4.269028 5.124820 4.691775 3.190555 2.195844 1.088389 3.191825 4.245844 4.121060 4.032062 5.337886 4.224808 5.293983 6.367334 5.452743 3.969059 6.393522 5.286819 2.368094 1.785367 0.000000 5.717141 8.094949 3.374034 4.116662 5.746306 6.026678 6.341145 4.306929 2.124744 2.804151 1.097055 5.637555 4.851267 2.169436 5.440607 5.324726 2.775096 6.331860 6.229977 5.939017 6.666374 6.348845 2.492215 2.824633 3.071942 0.000000 4.645282 8.057576 2.757110 4.410956 5.228844 5.164750 5.987829 4.064966 2.135895 3.499914 1.095426 5.175048 4.658126 2.157166 4.897247 5.537522 2.756829 5.899970 6.447870 5.718168 6.585974 5.623918 2.393073 3.752269 4.045641 1.755417 0.000000 4.197298 6.724659 3.349605 2.559220 2.082643 3.271937 3.996162 2.144866 4.296001 3.954330 5.618424 1.089737 2.792092 5.862734 3.661982 3.364808 7.372222 4.742409 4.513788 2.761478 5.078674 4.145735 4.611724 4.493220 4.530252 6.346215 6.090308 0.000000 2.779237 6.629917 2.794986 3.328267 2.062995 2.550753 4.230773 2.178695 4.137359 4.404407 5.228701 1.086157 2.727909 5.407735 2.967098 3.865666 6.804690 4.191159 4.878243 3.335297 4.991006 3.793669 4.461234 4.942465 5.182105 6.156814 5.428086 1.770423 0.000000 3.154772 5.605848 2.626502 4.072379 5.388219 5.644604 6.902454 3.357972 2.819807 3.548630 2.154388 4.656885 3.050832 1.093392 2.904844 3.825138 2.158995 3.580716 4.370774 6.198728 4.244083 6.542271 3.765694 3.277833 4.523024 3.065499 2.500571 5.397045 4.706322 0.000000 4.580205 5.627919 3.281811 3.769610 5.911214 6.462043 7.238053 3.658108 2.833773 2.887122 2.169458 5.178501 3.333729 1.094414 3.734866 3.501646 2.156881 4.230695 4.022919 6.427480 4.341414 7.199098 3.855859 2.168960 3.704339 2.531018 3.067245 5.695858 5.538786 1.751079 0.000000 4.913620 4.865403 3.817670 2.333859 4.723325 5.885292 6.320514 2.694384 4.045937 2.961107 4.846234 3.626122 2.138599 4.523348 3.368694 1.081416 5.886259 3.857854 2.135753 5.067871 3.366317 6.674377 4.879430 2.584102 3.633554 5.289022 5.766548 3.342442 4.257775 4.418439 3.773792 0.000000 5.227629 7.468254 4.590974 6.138045 7.354445 7.342614 8.442033 5.651650 4.229730 5.192224 2.794380 6.922972 5.559385 2.177760 5.354438 6.211518 1.095074 5.820845 6.628076 8.019006 6.430305 8.008737 4.832352 4.906709 5.872021 3.122971 2.562788 7.756734 6.977337 2.522728 3.073975 6.678444 0.000000 6.201360 7.484471 4.998508 5.939134 7.749009 7.993773 8.720841 5.836292 4.239321 4.760223 2.807090 7.286918 5.720550 2.179423 5.850579 6.015217 1.094995 6.245222 6.401223 8.198352 6.495035 8.558490 4.903830 4.239944 5.261109 2.596149 3.124189 7.968854 7.568736 3.076244 2.521262 6.265931 1.767963 0.000000 5.316804 6.151120 5.025032 6.140736 7.829801 8.073431 9.178556 5.715390 4.751936 5.270709 3.493414 7.107144 5.195878 2.179244 4.952732 5.514255 1.093987 5.047747 5.607233 8.521994 5.367824 8.873423 5.614151 4.651028 6.036132 3.784779 3.760481 7.762706 7.180238 2.499757 2.498351 6.041333 1.768318 1.768771 0.000000 2.786993 2.862092 5.038365 5.845723 6.586689 6.974637 8.710709 4.745295 6.049434 6.239640 6.057803 5.280290 3.419359 4.976605 2.152826 3.857701 5.685362 1.081264 3.403201 7.728796 2.154099 8.239919 6.987989 5.882810 7.316992 6.987705 6.369992 5.565856 4.766649 4.035219 4.926635 4.939113 6.018582 6.654625 5.267549 0.000000 5.625583 2.879719 5.649405 4.726589 6.855665 7.907247 8.665687 4.685746 6.000849 5.122481 6.358661 5.539947 3.419116 5.468495 3.862226 2.153066 6.466794 3.403866 1.081955 7.400715 2.154355 8.869210 6.988179 4.405484 5.861040 6.822710 7.251113 5.218678 5.812998 5.237233 4.606768 2.465790 7.351713 6.911776 6.189990 4.299207 0.000000 6.180119 9.006321 4.005035 2.776565 2.129938 3.236274 2.152304 3.375608 4.192086 3.746484 5.714009 2.841410 4.696273 6.554931 5.827134 5.123462 8.028968 7.047642 6.468577 1.077352 7.302372 3.156014 3.921487 4.673986 3.643617 6.086994 6.155003 2.733670 3.817622 6.476479 6.436487 4.619606 8.372164 8.340431 8.705055 7.932143 7.002773 0.000000 6.314459 11.032894 4.787205 5.559571 3.135391 2.099406 2.153680 5.226952 5.238000 6.013634 6.322012 4.479045 6.624972 7.440025 7.086907 7.724940 8.595782 8.460697 9.008558 3.141244 9.313514 1.078714 4.498573 7.045279 6.125048 6.877275 6.010775 5.177696 4.644034 7.164914 7.930331 7.699479 8.394622 9.062658 9.421957 8.962194 9.864990 4.168822 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737959 0.1564769 0.1392745 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2164.5417011392 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476292918 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 624 A 602 A 602 962 624 89 89 2166.6964403176 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0477411909 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 624 A 602 A 602 962 624 89 89 2166.1626670523 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0476981587 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 624 A 602 A 602 962 624 89 89 2166.4397265714 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0477688344 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 624 A 602 A 602 962 624 89 89 2167.5812619831 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0478504273 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 624 A 602 A 602 962 624 89 89 2170.4210724536 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480887358 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 624 A 602 A 602 962 624 89 89 2170.4918944171 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0480774433 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 624 A 602 A 602 962 624 89 89 2168.8842562337 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0479389941 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 624 A 602 A 602 962 624 89 89 2171.3667587910 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481201541 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 624 A 602 A 602 962 624 89 89 2175.8043639121 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0485538500 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 624 A 602 A 602 962 624 89 89 2175.8687356460 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0485435560 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 624 A 602 A 602 962 624 89 89 2192.4462151901 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0504026567 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 624 A 602 A 602 962 624 89 89 2177.9316660399 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0487513064 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 624 A 602 A 602 962 624 89 89 2180.0533599657 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489927579 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 624 A 602 A 602 962 624 89 89 2179.4227766229 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489259220 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 624 A 602 A 602 962 624 89 89 2180.4771333546 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0490892997 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 624 A 602 A 602 962 624 89 89 2179.2192329671 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489446581 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 624 A 602 A 602 962 624 89 89 2179.3065969699 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489584958 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 624 A 602 A 602 962 624 89 89 2179.4434789799 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489855117 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 624 A 602 A 602 962 624 89 89 2179.4048449202 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489817261 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 624 A 602 A 602 962 624 89 89 2179.3845022843 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489801044 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 624 A 602 A 602 962 624 89 89 2179.3585198004 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489771434 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= 602 RedAO= T EigKep= 2.25D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.87D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.14277750941 -1817.26317004526 -0.120392535854 -1817.26308563823 0.000084407027 -1817.26405848881 -0.000972850576 -1817.26423496300 -0.000176474191 -1817.26424405045 -0.000009087451 -1817.26424479178 -0.000000741324 -1817.26424492312 -0.000000131344 -1817.26424493922 -0.000000016097 -1817.26424494098 -0.000000001759 -1817.26424494112 -0.000000000147 -1817.26424494113 -0.000000000005 -1817.26424494118 -0.000000000050 -1817.26424494 13 1.811257653633e+03 -8.611530837093e+03 2.815339119928e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679706192 LenY= 3679316192 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. -9.37973174e-01 4.86633856e-01 -1.80274931e+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 17 17 8 8 7 7 7 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 0.000071571 -0.000303903 -0.000355320 -0.000017862 -0.000032791 -0.000038668 0.000459755 0.000088868 -0.000754431 -0.000951808 -0.000419468 0.000825730 -0.000378084 0.001301624 -0.001236565 0.001941133 0.005528243 -0.004068865 -0.000325875 -0.004267779 0.002729657 0.001834462 -0.000488037 0.000878593 -0.001813410 0.001341603 -0.001279975 -0.001905551 0.000616257 -0.001524159 -0.000001612 0.000460988 0.000097431 0.001079214 -0.001805078 -0.000041262 0.000560333 -0.002100120 0.000128197 0.000787700 -0.000604024 -0.000572073 0.000222681 -0.000550871 -0.001907278 -0.000199584 -0.000088866 0.000903968 -0.000802586 0.000020275 0.000258759 0.000289651 0.000503525 -0.001393586 -0.000140969 -0.000272996 0.001361286 0.000536881 -0.001661076 0.000067319 -0.000161883 0.002793376 0.000526708 -0.001417094 0.001023024 0.003192236 -0.000231627 -0.001446376 -0.000083696 0.000827586 0.000786567 0.000677864 0.000078985 -0.000752843 0.001094424 0.000495007 -0.000573554 0.000414833 0.000248380 -0.000218652 -0.000799070 -0.000811037 0.000324107 0.000562123 0.000034860 0.000384357 -0.000980490 -0.000903292 0.000467118 -0.000443570 -0.000249352 0.000469751 0.001025148 -0.000202044 -0.001086627 0.000610862 0.000248881 -0.000242676 -0.000695321 0.000528983 -0.000437935 0.000353452 0.000298074 0.000691333 0.000063976 0.000163380 0.000635239 -0.000860713 -0.000162535 0.000484534 0.000958517 -0.000434425 0.000315020 0.001125754 0.000403111 -0.000882136 -0.000821795 0.005528243 0.001190986 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.26472763044 -1817.26472857909 -0.000000948655 -1817.26472857988 -0.000000000787 -1817.26472858972 -0.000000009836 -1817.26472859010 -0.000000000380 -1817.26472859034 -0.000000000240 -1817.26472859022 0.000000000111 -1817.26472859014 0.000000000081 -1817.26472859 8 1.811343714129e+03 -8.634764615304e+03 2.826839726234e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679706192 LenY= 3679316192 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) PT224621.100S Thu Sep 16 22:29:15 2021 -1.35012241e+00 6.73439720e-01 -1.90894281e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2647286 3.448E-9 4.233E-6 8.0043132,-15.6932051,7.6888918,-9.0771564,-0.2494196,-4.0095846 C01 [X(C15H17Cl2N3O2)] -0.5696512 -0.9900581 -2.1484172 -0.000007105 -0.000000452 -0.000001183 -0.000003452 0.000001507 -0.000001163 -0.000008775 0.000002424 0.000005328 0.000007814 0.000000869 0.000004609 0.000002107 -0.000008304 0.000008225 -0.000006039 -0.000000565 0.000007148 0.000004491 -0.000000738 0.000008484 0.000004812 0.000000851 -0.000004379 0.000004548 -0.000001608 0.000000752 0.000000496 0.000000460 0.000000236 0.000003749 -0.000002248 -0.000007257 -0.000005846 0.000001962 0.000002093 -0.000002077 -0.000003152 0.000004973 0.000000585 0.000003651 -0.000006959 -0.000004877 0.000000675 0.000000967 0.000003168 0.000000810 -0.000001147 -0.000002055 0.000003533 -0.000007471 -0.000004744 -0.000002151 -0.000001319 0.000000495 0.000001322 -0.000000053 -0.000000135 -0.000003157 0.000007581 -0.000001904 -0.000005974 0.000001241 -0.000001242 -0.000002555 0.000003587 0.000001171 0.000003155 -0.000001236 0.000005842 0.000001974 -0.000001910 0.000007506 0.000001703 -0.000000753 0.000003343 0.000004969 -0.000005496 -0.000000189 0.000002558 -0.000003251 0.000000549 -0.000003391 0.000006586 -0.000001453 -0.000003943 0.000006503 -0.000000959 -0.000000353 -0.000002741 0.000001642 0.000001739 -0.000005445 0.000003166 0.000000233 0.000001949 -0.000002115 0.000002725 -0.000010255 0.000000924 0.000003852 -0.000011040 -0.000001605 0.000002282 -0.000011154 -0.000007290 -0.000001572 -0.000000471 0.000003122 0.000000120 -0.000000050 0.000004661 -0.000001323 0.000006764 -0.000002328 -0.000001886 0.000007707 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BRAOJOS PAULAPLA Optimization propiconazole_RR CONF220 water EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF220 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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/propiconazole_RR/water/CONF220/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7658 1.762 1.4184 1.4552 1.4157 1.4383 1.3632 1.4521 1.3439 1.3207 1.327 1.3628 1.5388 1.5391 1.5294 1.5238 1.0936 1.093 1.0884 1.5327 1.0971 1.0954 1.0897 1.0862 1.4007 1.3978 1.5299 1.0934 1.0944 1.3924 1.3905 1.0814 1.0951 1.095 1.094 1.3885 1.0813 1.3882 1.082 1.0774 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 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 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.6799 106.6919 121.7844 109.4639 128.3494 102.6213 102.6313 105.9867 110.9373 110.9619 106.9738 111.3144 110.5132 103.1435 110.7448 106.7265 116.0577 109.6919 109.9291 103.2266 110.0581 107.9189 112.5297 112.9493 109.8616 115.4416 107.2049 108.1515 110.0632 109.1972 106.3851 111.6406 109.2063 107.8607 108.1575 111.023 108.9088 123.7901 119.1013 117.1085 111.9442 109.0981 110.2207 109.6554 109.4301 106.3331 122.2296 115.7616 122.0085 122.3126 118.6712 119.0135 111.0409 111.1786 111.2252 107.6589 107.7625 107.8085 118.6115 120.4678 120.9206 118.4824 120.6015 120.916 110.416 122.8288 126.7493 118.88 119.6524 121.4676 114.8593 121.7591 123.3805 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 15.2783 131.0486 -105.6965 5.3673 130.1741 -110.1947 -31.1819 -149.6129 89.5649 33.8592 -86.4613 153.6584 -174.1271 -0.8384 97.2423 -143.2045 -24.9888 -74.6809 44.8724 163.0881 0.9603 -179.8752 173.6831 -7.1524 0.4702 -179.1596 -0.6224 -179.7461 0.0781 179.7011 -50.0069 -170.1779 70.3889 65.1501 -55.0209 -174.4541 -173.5197 66.3094 -53.1238 -50.2433 129.8457 -168.0224 12.0666 73.2552 -106.6558 -23.4707 95.1448 -139.7497 -144.7408 -26.1253 98.9802 89.9497 -151.4349 -26.3294 -53.3125 -176.3371 69.3144 63.8088 -59.2158 -173.5643 -171.0025 65.9729 -48.3756 -179.9842 58.4647 -57.9383 -58.4867 179.9622 63.5591 57.947 -63.6041 179.9928 -1.0415 179.1421 178.8711 -0.9453 -179.0784 0.317 1.0048 -179.5999 -59.2402 60.6015 -179.244 61.9897 -178.1686 -58.0141 178.2625 -61.8957 58.2587 -179.5984 0.5219 0.2292 -179.6505 -0.3423 179.4978 -179.7356 0.1045 -179.6193 0.4831 0.2598 -179.6378 179.674 -0.4292 -0.1655 179.7313 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00151 0.00256 0.00268 0.00326 0.00371 0.00397 0.00771 0.00806 0.01110 0.01369 0.01703 0.01774 0.02090 0.02393 0.02433 0.02500 0.02716 0.02986 0.03475 0.03647 0.03654 0.03720 0.03810 0.03901 0.03984 0.04184 0.04490 0.04523 0.04718 0.05048 0.05112 0.05279 0.05774 0.06127 0.06867 0.07246 0.07262 0.07680 0.08345 0.08650 0.09164 0.09695 0.10487 0.10724 0.11110 0.11310 0.11637 0.11889 0.11938 0.11969 0.12170 0.12326 0.13686 0.14907 0.15324 0.15460 0.15641 0.16049 0.17653 0.18244 0.19256 0.19728 0.20304 0.20506 0.21378 0.22247 0.22384 0.23534 0.23775 0.24386 0.24951 0.25263 0.25411 0.26025 0.27540 0.28720 0.28979 0.29410 0.30788 0.31096 0.32360 0.32659 0.32700 0.32858 0.32994 0.33167 0.33583 0.33673 0.33979 0.34111 0.34517 0.35014 0.35133 0.35391 0.36147 0.36360 0.36526 0.37058 0.37276 0.37344 0.37956 0.38474 0.39720 0.41781 0.43002 0.45296 0.46464 0.48710 0.50314 0.52388 0.54828 Angle between quadratic step and forces= 75.00 degrees. 1 2 0.00032021 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 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 3.33683 3.32975 2.68043 2.74997 2.67519 2.71805 2.57603 2.74415 2.53962 2.49571 2.50769 2.57524 2.90785 2.90839 2.89014 2.87962 2.06664 2.06545 2.05676 2.89643 2.07313 2.07005 2.05930 2.05254 2.64693 2.64137 2.89101 2.06621 2.06814 2.63124 2.62759 2.04358 2.06939 2.06924 2.06734 2.62396 2.04329 2.62339 2.04460 2.03590 2.03847 1.91428 1.86212 2.12554 1.91051 2.24012 1.79108 1.79125 1.84982 1.93622 1.93665 1.86705 1.94280 1.92882 1.80019 1.93286 1.86273 2.02559 1.91448 1.91862 1.80164 1.92088 1.88354 1.96401 1.97134 1.91745 2.01484 1.87108 1.88760 1.92096 1.90585 1.85677 1.94850 1.90601 1.88252 1.88770 1.93772 1.90082 2.16054 2.07871 2.04393 1.95380 1.90412 1.92371 1.91385 1.90992 1.85586 2.13331 2.02042 2.12945 2.13476 2.07120 2.07718 1.93803 1.94043 1.94125 1.87900 1.88081 1.88161 2.07016 2.10256 2.11046 2.06791 2.10489 2.11038 1.92712 2.14377 2.21219 2.07485 2.08833 2.12001 2.00467 2.12510 2.15340 0.26666 2.28723 -1.84475 0.09368 2.27197 -1.92326 -0.54423 -2.61124 1.56320 0.59095 -1.50903 2.68185 -3.03909 -0.01463 1.69720 -2.49939 -0.43614 -1.30343 0.78317 2.84642 0.01676 -3.13941 3.03134 -0.12483 0.00821 -3.12692 -0.01086 -3.13716 0.00136 3.13638 -0.87279 -2.97016 1.22852 1.13708 -0.96030 -3.04480 -3.02849 1.15732 -0.92719 -0.87691 2.26624 -2.93254 0.21060 1.27854 -1.86149 -0.40964 1.66059 -2.43909 -2.52620 -0.45597 1.72753 1.56992 -2.64304 -0.45953 -0.93048 -3.07766 1.20976 1.11367 -1.03351 -3.02927 -2.98456 1.15144 -0.84431 -3.14132 1.02040 -1.01121 -1.02079 3.14093 1.10932 1.01137 -1.11010 3.14147 -0.01818 3.12662 3.12189 -0.01650 -3.12551 0.00553 0.01754 -3.13461 -1.03394 1.05770 -3.12840 1.08192 -3.10963 -1.01254 3.11127 -1.08028 1.01681 -3.13458 0.00911 0.00400 -3.13549 -0.00597 3.13283 -3.13698 0.00182 -3.13495 0.00843 0.00453 -3.13527 3.13590 -0.00749 -0.00289 3.13690 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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0.00003 -0.00000 0.00000 -0.00002 -0.00000 0.00001 0.00001 -0.00022 -0.00020 -0.00017 -0.00022 -0.00020 -0.00017 -0.00021 -0.00019 -0.00016 0.00007 0.00009 0.00006 0.00008 0.00005 0.00007 0.00009 0.00008 0.00010 0.00009 0.00008 0.00009 0.00011 0.00010 0.00011 -0.00014 -0.00019 -0.00016 -0.00012 -0.00017 -0.00014 -0.00013 -0.00017 -0.00015 -0.00006 -0.00004 -0.00005 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00004 0.00000 -0.00001 -0.00007 -0.00006 -0.00007 -0.00007 -0.00007 -0.00008 -0.00008 -0.00007 -0.00008 0.00002 0.00002 0.00001 0.00001 0.00000 0.00001 0.00002 0.00002 0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 3.33683 3.32974 2.68045 2.74995 2.67517 2.71806 2.57604 2.74413 2.53962 2.49571 2.50769 2.57524 2.90783 2.90841 2.89015 2.87961 2.06665 2.06544 2.05676 2.89642 2.07314 2.07006 2.05931 2.05255 2.64692 2.64138 2.89102 2.06622 2.06814 2.63124 2.62759 2.04358 2.06939 2.06924 2.06734 2.62396 2.04329 2.62340 2.04460 2.03590 2.03848 1.91426 1.86211 2.12558 1.91050 2.24008 1.79108 1.79125 1.84981 1.93621 1.93666 1.86706 1.94281 1.92880 1.80021 1.93285 1.86274 2.02561 1.91448 1.91860 1.80164 1.92087 1.88353 1.96403 1.97135 1.91744 2.01486 1.87108 1.88756 1.92099 1.90584 1.85676 1.94852 1.90598 1.88256 1.88770 1.93772 1.90080 2.16055 2.07870 2.04393 1.95380 1.90413 1.92372 1.91383 1.90991 1.85586 2.13331 2.02043 2.12945 2.13475 2.07121 2.07718 1.93803 1.94043 1.94124 1.87901 1.88082 1.88161 2.07016 2.10256 2.11046 2.06791 2.10489 2.11038 1.92713 2.14377 2.21218 2.07485 2.08833 2.12000 2.00468 2.12509 2.15339 0.26681 2.28740 -1.84461 0.09353 2.27184 -1.92342 -0.54432 -2.61133 1.56313 0.59095 -1.50905 2.68185 -3.03912 -0.01464 1.69685 -2.49975 -0.43651 -1.30380 0.78279 2.84602 0.01678 -3.13941 3.03139 -0.12480 0.00821 -3.12692 -0.01088 -3.13716 0.00137 3.13638 -0.87301 -2.97036 1.22835 1.13686 -0.96049 -3.04497 -3.02870 1.15713 -0.92734 -0.87685 2.26633 -2.93249 0.21068 1.27859 -1.86142 -0.40955 1.66067 -2.43900 -2.52612 -0.45589 1.72763 1.57002 -2.64294 -0.45942 -0.93062 -3.07785 1.20960 1.11355 -1.03368 -3.02941 -2.98469 1.15127 -0.84446 -3.14137 1.02036 -1.01127 -1.02081 3.14093 1.10930 1.01135 -1.11011 3.14145 -0.01817 3.12663 3.12187 -0.01651 -3.12553 0.00550 0.01754 -3.13462 -1.03401 1.05763 -3.12847 1.08185 -3.10969 -1.01261 3.11119 -1.08036 1.01672 -3.13457 0.00913 0.00401 -3.13548 -0.00597 3.13284 -3.13696 0.00185 -3.13494 0.00843 0.00454 -3.13528 3.13589 -0.00749 -0.00291 3.13690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000001 0.002079 0.000320 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.561341e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2179.3585198004 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489771434 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.383028 0.000000 3.043443 6.751745 0.000000 4.594389 6.707154 2.263196 0.000000 4.416710 8.239812 2.817951 2.882211 0.000000 4.450298 8.982516 3.185151 3.992619 1.363179 0.000000 6.411849 10.309081 4.303733 4.160150 2.193457 2.261524 0.000000 3.205646 6.099939 1.418424 1.415651 2.474796 3.361694 4.302427 0.000000 4.356328 7.417677 1.455220 2.326900 3.645319 4.063800 4.537282 2.349435 0.000000 5.039617 7.051301 2.338564 1.438328 3.872955 4.718823 4.779134 2.289658 1.529395 0.000000 4.634341 7.425269 2.451658 3.654425 5.045219 5.268882 5.923526 3.519099 1.523828 2.590096 0.000000 3.462483 6.817482 2.437138 2.375658 1.452141 2.460142 3.604334 1.538768 3.545827 3.570936 4.829510 0.000000 2.778130 4.561903 2.437738 2.440626 3.820629 4.646409 5.795655 1.539055 3.325008 3.102795 4.026741 2.529086 0.000000 4.196837 6.172870 2.965585 4.087107 5.761317 6.085735 7.031219 3.735323 2.584183 3.204782 1.532723 5.165774 3.616892 0.000000 1.765774 4.011644 3.020061 3.757890 4.551809 5.078403 6.635917 2.593931 4.113809 4.269747 4.483610 3.260284 1.400694 3.789593 0.000000 4.046207 4.015687 3.570949 2.748147 4.767299 5.787984 6.603764 2.532769 4.075370 3.344995 4.710715 3.490647 1.397753 4.150005 2.387452 0.000000 5.205765 6.783431 4.389568 5.595739 7.201666 7.393020 8.370869 5.250890 3.927444 4.602329 2.538160 6.647757 5.025890 1.529857 4.967294 5.473527 0.000000 2.682145 2.719584 4.342817 4.870573 5.884340 6.437264 7.992049 3.875339 5.292050 5.306942 5.444029 4.528209 2.442990 4.432878 1.392390 2.776446 5.352903 0.000000 4.543820 2.729894 4.747459 4.129575 6.054487 7.018016 7.964032 3.833919 5.260827 4.583836 5.634277 4.699177 2.442307 4.748551 2.780277 1.390460 5.831809 2.422345 0.000000 5.676760 9.132382 3.596734 3.037814 1.343908 2.210255 1.327011 3.240713 3.962494 3.924821 5.455542 2.517240 4.676792 6.368818 5.629659 5.379618 7.809027 6.937995 6.732972 0.000000 3.983863 1.762028 5.036716 4.996351 6.508477 7.275359 8.558604 4.338037 5.756820 5.413794 5.935595 5.103557 2.799928 4.855105 2.391333 2.387814 5.758472 1.388540 1.388239 7.394170 0.000000 5.713110 10.158853 4.025273 4.560299 2.095040 1.320674 1.362758 4.279992 4.532597 5.142988 5.767847 3.491362 5.705261 6.819287 6.282059 6.741769 8.085737 7.658226 8.044172 2.099756 8.425017 0.000000 5.020012 8.467862 2.056630 2.824478 3.490180 3.721543 3.861808 2.983014 1.093621 2.159223 2.157342 3.826382 4.216830 3.508844 5.007705 5.009276 4.691250 6.260723 6.260844 3.573135 6.780782 3.894433 0.000000 5.163292 6.362784 2.911742 2.083690 4.768343 5.638020 5.846734 2.765592 2.194234 1.092987 2.695033 4.205169 3.023116 2.818650 4.129114 2.935054 4.131396 4.931651 3.969668 4.924787 4.843035 6.172146 3.045075 0.000000 6.072510 7.996930 3.224968 2.053453 4.269028 5.124820 4.691775 3.190555 2.195844 1.088389 3.191825 4.245844 4.121060 4.032062 5.337886 4.224808 5.293983 6.367334 5.452743 3.969059 6.393522 5.286819 2.368094 1.785367 0.000000 5.717141 8.094949 3.374034 4.116662 5.746306 6.026678 6.341145 4.306929 2.124744 2.804151 1.097055 5.637555 4.851267 2.169436 5.440607 5.324726 2.775096 6.331860 6.229977 5.939017 6.666374 6.348845 2.492215 2.824633 3.071942 0.000000 4.645282 8.057576 2.757110 4.410956 5.228844 5.164750 5.987829 4.064966 2.135895 3.499914 1.095426 5.175048 4.658126 2.157166 4.897247 5.537522 2.756829 5.899970 6.447870 5.718168 6.585974 5.623918 2.393073 3.752269 4.045641 1.755417 0.000000 4.197298 6.724659 3.349605 2.559220 2.082643 3.271937 3.996162 2.144866 4.296001 3.954330 5.618424 1.089737 2.792092 5.862734 3.661982 3.364808 7.372222 4.742409 4.513788 2.761478 5.078674 4.145735 4.611724 4.493220 4.530252 6.346215 6.090308 0.000000 2.779237 6.629917 2.794986 3.328267 2.062995 2.550753 4.230773 2.178695 4.137359 4.404407 5.228701 1.086157 2.727909 5.407735 2.967098 3.865666 6.804690 4.191159 4.878243 3.335297 4.991006 3.793669 4.461234 4.942465 5.182105 6.156814 5.428086 1.770423 0.000000 3.154772 5.605848 2.626502 4.072379 5.388219 5.644604 6.902454 3.357972 2.819807 3.548630 2.154388 4.656885 3.050832 1.093392 2.904844 3.825138 2.158995 3.580716 4.370774 6.198728 4.244083 6.542271 3.765694 3.277833 4.523024 3.065499 2.500571 5.397045 4.706322 0.000000 4.580205 5.627919 3.281811 3.769610 5.911214 6.462043 7.238053 3.658108 2.833773 2.887122 2.169458 5.178501 3.333729 1.094414 3.734866 3.501646 2.156881 4.230695 4.022919 6.427480 4.341414 7.199098 3.855859 2.168960 3.704339 2.531018 3.067245 5.695858 5.538786 1.751079 0.000000 4.913620 4.865403 3.817670 2.333859 4.723325 5.885292 6.320514 2.694384 4.045937 2.961107 4.846234 3.626122 2.138599 4.523348 3.368694 1.081416 5.886259 3.857854 2.135753 5.067871 3.366317 6.674377 4.879430 2.584102 3.633554 5.289022 5.766548 3.342442 4.257775 4.418439 3.773792 0.000000 5.227629 7.468254 4.590974 6.138045 7.354445 7.342614 8.442033 5.651650 4.229730 5.192224 2.794380 6.922972 5.559385 2.177760 5.354438 6.211518 1.095074 5.820845 6.628076 8.019006 6.430305 8.008737 4.832352 4.906709 5.872021 3.122971 2.562788 7.756734 6.977337 2.522728 3.073975 6.678444 0.000000 6.201360 7.484471 4.998508 5.939134 7.749009 7.993773 8.720841 5.836292 4.239321 4.760223 2.807090 7.286918 5.720550 2.179423 5.850579 6.015217 1.094995 6.245222 6.401223 8.198352 6.495035 8.558490 4.903830 4.239944 5.261109 2.596149 3.124189 7.968854 7.568736 3.076244 2.521262 6.265931 1.767963 0.000000 5.316804 6.151120 5.025032 6.140736 7.829801 8.073431 9.178556 5.715390 4.751936 5.270709 3.493414 7.107144 5.195878 2.179244 4.952732 5.514255 1.093987 5.047747 5.607233 8.521994 5.367824 8.873423 5.614151 4.651028 6.036132 3.784779 3.760481 7.762706 7.180238 2.499757 2.498351 6.041333 1.768318 1.768771 0.000000 2.786993 2.862092 5.038365 5.845723 6.586689 6.974637 8.710709 4.745295 6.049434 6.239640 6.057803 5.280290 3.419359 4.976605 2.152826 3.857701 5.685362 1.081264 3.403201 7.728796 2.154099 8.239919 6.987989 5.882810 7.316992 6.987705 6.369992 5.565856 4.766649 4.035219 4.926635 4.939113 6.018582 6.654625 5.267549 0.000000 5.625583 2.879719 5.649405 4.726589 6.855665 7.907247 8.665687 4.685746 6.000849 5.122481 6.358661 5.539947 3.419116 5.468495 3.862226 2.153066 6.466794 3.403866 1.081955 7.400715 2.154355 8.869210 6.988179 4.405484 5.861040 6.822710 7.251113 5.218678 5.812998 5.237233 4.606768 2.465790 7.351713 6.911776 6.189990 4.299207 0.000000 6.180119 9.006321 4.005035 2.776565 2.129938 3.236274 2.152304 3.375608 4.192086 3.746484 5.714009 2.841410 4.696273 6.554931 5.827134 5.123462 8.028968 7.047642 6.468577 1.077352 7.302372 3.156014 3.921487 4.673986 3.643617 6.086994 6.155003 2.733670 3.817622 6.476479 6.436487 4.619606 8.372164 8.340431 8.705055 7.932143 7.002773 0.000000 6.314459 11.032894 4.787205 5.559571 3.135391 2.099406 2.153680 5.226952 5.238000 6.013634 6.322012 4.479045 6.624972 7.440025 7.086907 7.724940 8.595782 8.460697 9.008558 3.141244 9.313514 1.078714 4.498573 7.045279 6.125048 6.877275 6.010775 5.177696 4.644034 7.164914 7.930331 7.699479 8.394622 9.062658 9.421957 8.962194 9.864990 4.168822 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737959 0.1564769 0.1392745 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= 602 RedAO= T EigKep= 2.25D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.87D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26472859019 -1817.26472859 1 1.811343714118e+03 -8.634764614194e+03 2.826839725134e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679706192 LenY= 3679316192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12050 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3680501760 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.52D+02 6.31D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.25D+01 9.83D-01. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.37D-01 5.45D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 1.75D-03 3.42D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 6.24D-06 2.72D-04. 105 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.56D-08 1.24D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.55D-11 4.09D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.22D-14 1.56D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 739 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 314.18 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.522 23.390 240.100 8.396 3.319 326.922 384.245 26.335 244.843 8.003 3.292 360.420 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT112329.700S Fri Sep 17 00:26:46 2021 -1.35012227e+00 6.73439764e-01 -1.90894223e+00 3.75521856e+02 2.33899877e+01 2.40100058e+02 8.39585996e+00 3.31884524e+00 3.26921630e+02 -10.2647 0.0010 0.0013 0.0014 3.9916 9.8470 25.1371 25.5308 41.7807 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.9504 25.4095 41.7347 49.1103 59.6661 70.6999 79.6773 94.4967 137.9811 151.1996 168.0012 171.6483 201.0510 214.9618 252.0246 254.8246 256.5969 297.2928 329.7601 342.9880 360.6919 375.9582 399.7300 404.3832 462.6485 496.9843 531.7767 570.7206 606.9333 632.0634 655.5317 672.8342 682.7889 689.2290 714.4046 744.6667 751.0723 790.8145 818.9151 836.0069 848.7133 864.5037 883.5948 886.6946 892.9518 903.4845 909.6078 914.9625 980.7568 986.3056 995.1100 1021.6893 1023.1454 1033.6960 1047.3365 1065.3539 1080.3170 1099.2244 1117.2853 1124.7896 1133.6073 1164.8901 1168.0080 1189.7382 1207.8044 1231.2273 1237.5450 1252.4788 1265.9465 1283.7688 1290.4047 1308.0608 1314.6007 1322.1775 1330.4753 1356.2891 1367.1799 1385.1231 1397.3698 1402.0578 1403.5008 1406.5859 1417.4900 1456.1417 1460.0443 1477.1777 1480.8416 1484.0614 1493.1804 1495.9806 1511.9331 1537.0289 1592.3893 1618.6816 3012.4145 3015.9229 3032.9113 3043.8875 3049.8908 3056.5910 3063.2605 3079.3151 3084.7587 3106.5622 3136.2929 3176.3169 3204.4073 3216.5864 3217.8873 3262.1267 3282.1278 7.5906 5.2663 6.8712 4.4950 4.4912 1.9298 4.7841 3.4573 5.5306 5.2148 6.6794 7.0374 9.0927 2.8560 11.0489 3.6941 1.1369 5.3581 3.5937 4.9315 4.7927 5.0678 3.7733 3.1856 3.6244 7.2378 6.0703 4.4012 3.1891 3.6031 3.9945 6.5905 3.7822 4.1391 5.9479 4.3993 1.1445 6.9181 6.3735 1.5918 2.4751 1.5389 1.4472 1.4860 1.9829 1.4487 6.4837 2.2088 2.4023 1.9352 2.4768 5.0529 2.0357 4.6943 2.3676 3.6972 3.1881 2.3835 2.8050 2.0871 2.2371 1.9710 1.5623 3.3953 2.3219 2.3071 2.3149 1.2714 1.2630 2.1428 1.5608 5.5941 1.4316 1.2443 2.0984 1.3226 1.4105 1.8073 1.5838 1.4663 1.4255 2.6433 1.4505 1.3097 1.0777 1.0511 1.0396 2.4464 2.3944 1.0941 1.0944 3.5396 7.6377 6.4107 1.0396 1.0569 1.0664 1.0875 1.0937 1.0660 1.1003 1.1012 1.1027 1.0643 1.1032 1.1033 1.0897 1.0942 1.0941 1.0951 1.0986 0.0028 0.0020 0.0071 0.0064 0.0094 0.0057 0.0179 0.0182 0.0620 0.0702 0.1111 0.1222 0.2165 0.0778 0.4135 0.1413 0.0441 0.2790 0.2302 0.3418 0.3674 0.4220 0.3552 0.3069 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-0.000007289 -0.000001575 -0.000000474 0.000003123 0.000000114 -0.000000058 0.000004661 -0.000001322 0.000006762 -0.000002328 -0.000001880 0.000007712 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 17-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF22 #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 propiconazole_RR CONF220 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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 624 A 602 A 602 962 624 89 89 2179.3585198004 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489771434 PCM SMD-Coulomb. 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6.508477 7.275359 8.558604 4.338037 5.756820 5.413794 5.935595 5.103557 2.799928 4.855105 2.391333 2.387814 5.758472 1.388540 1.388239 7.394170 0.000000 5.713110 10.158853 4.025273 4.560299 2.095040 1.320674 1.362758 4.279992 4.532597 5.142988 5.767847 3.491362 5.705261 6.819287 6.282059 6.741769 8.085737 7.658226 8.044172 2.099756 8.425017 0.000000 5.020012 8.467862 2.056630 2.824478 3.490180 3.721543 3.861808 2.983014 1.093621 2.159223 2.157342 3.826382 4.216830 3.508844 5.007705 5.009276 4.691250 6.260723 6.260844 3.573135 6.780782 3.894433 0.000000 5.163292 6.362784 2.911742 2.083690 4.768343 5.638020 5.846734 2.765592 2.194234 1.092987 2.695033 4.205169 3.023116 2.818650 4.129114 2.935054 4.131396 4.931651 3.969668 4.924787 4.843035 6.172146 3.045075 0.000000 6.072510 7.996930 3.224968 2.053453 4.269028 5.124820 4.691775 3.190555 2.195844 1.088389 3.191825 4.245844 4.121060 4.032062 5.337886 4.224808 5.293983 6.367334 5.452743 3.969059 6.393522 5.286819 2.368094 1.785367 0.000000 5.717141 8.094949 3.374034 4.116662 5.746306 6.026678 6.341145 4.306929 2.124744 2.804151 1.097055 5.637555 4.851267 2.169436 5.440607 5.324726 2.775096 6.331860 6.229977 5.939017 6.666374 6.348845 2.492215 2.824633 3.071942 0.000000 4.645282 8.057576 2.757110 4.410956 5.228844 5.164750 5.987829 4.064966 2.135895 3.499914 1.095426 5.175048 4.658126 2.157166 4.897247 5.537522 2.756829 5.899970 6.447870 5.718168 6.585974 5.623918 2.393073 3.752269 4.045641 1.755417 0.000000 4.197298 6.724659 3.349605 2.559220 2.082643 3.271937 3.996162 2.144866 4.296001 3.954330 5.618424 1.089737 2.792092 5.862734 3.661982 3.364808 7.372222 4.742409 4.513788 2.761478 5.078674 4.145735 4.611724 4.493220 4.530252 6.346215 6.090308 0.000000 2.779237 6.629917 2.794986 3.328267 2.062995 2.550753 4.230773 2.178695 4.137359 4.404407 5.228701 1.086157 2.727909 5.407735 2.967098 3.865666 6.804690 4.191159 4.878243 3.335297 4.991006 3.793669 4.461234 4.942465 5.182105 6.156814 5.428086 1.770423 0.000000 3.154772 5.605848 2.626502 4.072379 5.388219 5.644604 6.902454 3.357972 2.819807 3.548630 2.154388 4.656885 3.050832 1.093392 2.904844 3.825138 2.158995 3.580716 4.370774 6.198728 4.244083 6.542271 3.765694 3.277833 4.523024 3.065499 2.500571 5.397045 4.706322 0.000000 4.580205 5.627919 3.281811 3.769610 5.911214 6.462043 7.238053 3.658108 2.833773 2.887122 2.169458 5.178501 3.333729 1.094414 3.734866 3.501646 2.156881 4.230695 4.022919 6.427480 4.341414 7.199098 3.855859 2.168960 3.704339 2.531018 3.067245 5.695858 5.538786 1.751079 0.000000 4.913620 4.865403 3.817670 2.333859 4.723325 5.885292 6.320514 2.694384 4.045937 2.961107 4.846234 3.626122 2.138599 4.523348 3.368694 1.081416 5.886259 3.857854 2.135753 5.067871 3.366317 6.674377 4.879430 2.584102 3.633554 5.289022 5.766548 3.342442 4.257775 4.418439 3.773792 0.000000 5.227629 7.468254 4.590974 6.138045 7.354445 7.342614 8.442033 5.651650 4.229730 5.192224 2.794380 6.922972 5.559385 2.177760 5.354438 6.211518 1.095074 5.820845 6.628076 8.019006 6.430305 8.008737 4.832352 4.906709 5.872021 3.122971 2.562788 7.756734 6.977337 2.522728 3.073975 6.678444 0.000000 6.201360 7.484471 4.998508 5.939134 7.749009 7.993773 8.720841 5.836292 4.239321 4.760223 2.807090 7.286918 5.720550 2.179423 5.850579 6.015217 1.094995 6.245222 6.401223 8.198352 6.495035 8.558490 4.903830 4.239944 5.261109 2.596149 3.124189 7.968854 7.568736 3.076244 2.521262 6.265931 1.767963 0.000000 5.316804 6.151120 5.025032 6.140736 7.829801 8.073431 9.178556 5.715390 4.751936 5.270709 3.493414 7.107144 5.195878 2.179244 4.952732 5.514255 1.093987 5.047747 5.607233 8.521994 5.367824 8.873423 5.614151 4.651028 6.036132 3.784779 3.760481 7.762706 7.180238 2.499757 2.498351 6.041333 1.768318 1.768771 0.000000 2.786993 2.862092 5.038365 5.845723 6.586689 6.974637 8.710709 4.745295 6.049434 6.239640 6.057803 5.280290 3.419359 4.976605 2.152826 3.857701 5.685362 1.081264 3.403201 7.728796 2.154099 8.239919 6.987989 5.882810 7.316992 6.987705 6.369992 5.565856 4.766649 4.035219 4.926635 4.939113 6.018582 6.654625 5.267549 0.000000 5.625583 2.879719 5.649405 4.726589 6.855665 7.907247 8.665687 4.685746 6.000849 5.122481 6.358661 5.539947 3.419116 5.468495 3.862226 2.153066 6.466794 3.403866 1.081955 7.400715 2.154355 8.869210 6.988179 4.405484 5.861040 6.822710 7.251113 5.218678 5.812998 5.237233 4.606768 2.465790 7.351713 6.911776 6.189990 4.299207 0.000000 6.180119 9.006321 4.005035 2.776565 2.129938 3.236274 2.152304 3.375608 4.192086 3.746484 5.714009 2.841410 4.696273 6.554931 5.827134 5.123462 8.028968 7.047642 6.468577 1.077352 7.302372 3.156014 3.921487 4.673986 3.643617 6.086994 6.155003 2.733670 3.817622 6.476479 6.436487 4.619606 8.372164 8.340431 8.705055 7.932143 7.002773 0.000000 6.314459 11.032894 4.787205 5.559571 3.135391 2.099406 2.153680 5.226952 5.238000 6.013634 6.322012 4.479045 6.624972 7.440025 7.086907 7.724940 8.595782 8.460697 9.008558 3.141244 9.313514 1.078714 4.498573 7.045279 6.125048 6.877275 6.010775 5.177696 4.644034 7.164914 7.930331 7.699479 8.394622 9.062658 9.421957 8.962194 9.864990 4.168822 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737959 0.1564769 0.1392745 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= 602 RedAO= T EigKep= 2.25D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.87D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26472859023 -1817.26472859 1 1.811343714423e+03 -8.634764613319e+03 2.826839723954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679706192 LenY= 3679316192 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. PT1079.500S Fri Sep 17 00:28:01 2021 GINC-BRAOJOS PAULAPLA 17-Sep-2021 0 Wavefunction propiconazole_RR CONF220 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2647286 RMSD=4.748e-09 Dipole=-0.5696512,-0.9900583,-2.1484178 Quadrupole=8.0043105,-15.6932007,7.6888902,-9.0771562,-0.2494205,-4.0095827 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.1376503867 -0.818194313 2.3775047137 0 0.0679768842 -5.1794110255 -0.7712254771 0 -0.6789187311 1.42841811 0.3970238214 0 0.4523015111 1.4697777223 -1.5627430704 0 1.7967104946 2.7523436485 0.6406016732 0 1.4542964481 3.302697333 1.8398179619 0 1.8359804195 4.9196965181 0.3055026314 0 0.4490287778 0.8881207515 -0.2721106701 0 -1.5698162283 2.0523919793 -0.5697359084 0 -0.9224797144 1.7081582442 -1.9119383009 0 -3.0019022983 1.5698566003 -0.3739289055 0 1.7556290926 1.31800441 0.4176747688 0 0.360006596 -0.646367711 -0.3502814565 0 -3.1894255648 0.0486534843 -0.3699827671 0 0.0966924447 -1.4685968911 0.7526914391 0 0.5515281652 -1.2765014319 -1.5831494416 0 -4.6536358548 -0.346369591 -0.1687166282 0 0.006966411 -2.8532121193 0.6363294808 0 0.4674429857 -2.6562305287 -1.7336736304 0 2.0063711777 3.7300715918 -0.2572736857 0 0.1900390563 -3.4286588842 -0.6140263817 0 1.4988317996 4.5980075004 1.5861104419 0 -1.5133508453 3.1311693048 -0.399272951 0 -1.3540297805 0.813408071 -2.3677960087 0 -0.9496838887 2.5339382746 -2.6204134967 0 -3.608126128 2.0217267964 -1.1688100078 0 -3.374476745 1.9811603659 0.5705154073 0 2.5885895864 1.0308774516 -0.223621929 0 1.8674722857 0.8278951045 1.3804935752 0 -2.5786760115 -0.3850222794 0.4265192361 0 -2.8222190788 -0.3801804362 -1.3075344478 0 0.7629407258 -0.6661793516 -2.450485384 0 -5.0395461802 0.0441401432 0.7787869135 0 -5.2839977845 0.0487131665 -0.9721889647 0 -4.7721205033 -1.4338283903 -0.154508008 0 -0.2030078092 -3.4638285533 1.5036181807 0 0.6127507564 -3.1144036316 -2.7029981324 0 2.28685607 3.5345226373 -1.2789272173 0 1.2879492965 5.3331569183 2.3468383295 Gaussian 16 17-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF22 #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 propiconazole_RR CONF220 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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 624 A 602 A 602 962 624 89 89 2179.3585198004 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489771434 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383028 0.000000 3.043443 6.751745 0.000000 4.594389 6.707154 2.263196 0.000000 4.416710 8.239812 2.817951 2.882211 0.000000 4.450298 8.982516 3.185151 3.992619 1.363179 0.000000 6.411849 10.309081 4.303733 4.160150 2.193457 2.261524 0.000000 3.205646 6.099939 1.418424 1.415651 2.474796 3.361694 4.302427 0.000000 4.356328 7.417677 1.455220 2.326900 3.645319 4.063800 4.537282 2.349435 0.000000 5.039617 7.051301 2.338564 1.438328 3.872955 4.718823 4.779134 2.289658 1.529395 0.000000 4.634341 7.425269 2.451658 3.654425 5.045219 5.268882 5.923526 3.519099 1.523828 2.590096 0.000000 3.462483 6.817482 2.437138 2.375658 1.452141 2.460142 3.604334 1.538768 3.545827 3.570936 4.829510 0.000000 2.778130 4.561903 2.437738 2.440626 3.820629 4.646409 5.795655 1.539055 3.325008 3.102795 4.026741 2.529086 0.000000 4.196837 6.172870 2.965585 4.087107 5.761317 6.085735 7.031219 3.735323 2.584183 3.204782 1.532723 5.165774 3.616892 0.000000 1.765774 4.011644 3.020061 3.757890 4.551809 5.078403 6.635917 2.593931 4.113809 4.269747 4.483610 3.260284 1.400694 3.789593 0.000000 4.046207 4.015687 3.570949 2.748147 4.767299 5.787984 6.603764 2.532769 4.075370 3.344995 4.710715 3.490647 1.397753 4.150005 2.387452 0.000000 5.205765 6.783431 4.389568 5.595739 7.201666 7.393020 8.370869 5.250890 3.927444 4.602329 2.538160 6.647757 5.025890 1.529857 4.967294 5.473527 0.000000 2.682145 2.719584 4.342817 4.870573 5.884340 6.437264 7.992049 3.875339 5.292050 5.306942 5.444029 4.528209 2.442990 4.432878 1.392390 2.776446 5.352903 0.000000 4.543820 2.729894 4.747459 4.129575 6.054487 7.018016 7.964032 3.833919 5.260827 4.583836 5.634277 4.699177 2.442307 4.748551 2.780277 1.390460 5.831809 2.422345 0.000000 5.676760 9.132382 3.596734 3.037814 1.343908 2.210255 1.327011 3.240713 3.962494 3.924821 5.455542 2.517240 4.676792 6.368818 5.629659 5.379618 7.809027 6.937995 6.732972 0.000000 3.983863 1.762028 5.036716 4.996351 6.508477 7.275359 8.558604 4.338037 5.756820 5.413794 5.935595 5.103557 2.799928 4.855105 2.391333 2.387814 5.758472 1.388540 1.388239 7.394170 0.000000 5.713110 10.158853 4.025273 4.560299 2.095040 1.320674 1.362758 4.279992 4.532597 5.142988 5.767847 3.491362 5.705261 6.819287 6.282059 6.741769 8.085737 7.658226 8.044172 2.099756 8.425017 0.000000 5.020012 8.467862 2.056630 2.824478 3.490180 3.721543 3.861808 2.983014 1.093621 2.159223 2.157342 3.826382 4.216830 3.508844 5.007705 5.009276 4.691250 6.260723 6.260844 3.573135 6.780782 3.894433 0.000000 5.163292 6.362784 2.911742 2.083690 4.768343 5.638020 5.846734 2.765592 2.194234 1.092987 2.695033 4.205169 3.023116 2.818650 4.129114 2.935054 4.131396 4.931651 3.969668 4.924787 4.843035 6.172146 3.045075 0.000000 6.072510 7.996930 3.224968 2.053453 4.269028 5.124820 4.691775 3.190555 2.195844 1.088389 3.191825 4.245844 4.121060 4.032062 5.337886 4.224808 5.293983 6.367334 5.452743 3.969059 6.393522 5.286819 2.368094 1.785367 0.000000 5.717141 8.094949 3.374034 4.116662 5.746306 6.026678 6.341145 4.306929 2.124744 2.804151 1.097055 5.637555 4.851267 2.169436 5.440607 5.324726 2.775096 6.331860 6.229977 5.939017 6.666374 6.348845 2.492215 2.824633 3.071942 0.000000 4.645282 8.057576 2.757110 4.410956 5.228844 5.164750 5.987829 4.064966 2.135895 3.499914 1.095426 5.175048 4.658126 2.157166 4.897247 5.537522 2.756829 5.899970 6.447870 5.718168 6.585974 5.623918 2.393073 3.752269 4.045641 1.755417 0.000000 4.197298 6.724659 3.349605 2.559220 2.082643 3.271937 3.996162 2.144866 4.296001 3.954330 5.618424 1.089737 2.792092 5.862734 3.661982 3.364808 7.372222 4.742409 4.513788 2.761478 5.078674 4.145735 4.611724 4.493220 4.530252 6.346215 6.090308 0.000000 2.779237 6.629917 2.794986 3.328267 2.062995 2.550753 4.230773 2.178695 4.137359 4.404407 5.228701 1.086157 2.727909 5.407735 2.967098 3.865666 6.804690 4.191159 4.878243 3.335297 4.991006 3.793669 4.461234 4.942465 5.182105 6.156814 5.428086 1.770423 0.000000 3.154772 5.605848 2.626502 4.072379 5.388219 5.644604 6.902454 3.357972 2.819807 3.548630 2.154388 4.656885 3.050832 1.093392 2.904844 3.825138 2.158995 3.580716 4.370774 6.198728 4.244083 6.542271 3.765694 3.277833 4.523024 3.065499 2.500571 5.397045 4.706322 0.000000 4.580205 5.627919 3.281811 3.769610 5.911214 6.462043 7.238053 3.658108 2.833773 2.887122 2.169458 5.178501 3.333729 1.094414 3.734866 3.501646 2.156881 4.230695 4.022919 6.427480 4.341414 7.199098 3.855859 2.168960 3.704339 2.531018 3.067245 5.695858 5.538786 1.751079 0.000000 4.913620 4.865403 3.817670 2.333859 4.723325 5.885292 6.320514 2.694384 4.045937 2.961107 4.846234 3.626122 2.138599 4.523348 3.368694 1.081416 5.886259 3.857854 2.135753 5.067871 3.366317 6.674377 4.879430 2.584102 3.633554 5.289022 5.766548 3.342442 4.257775 4.418439 3.773792 0.000000 5.227629 7.468254 4.590974 6.138045 7.354445 7.342614 8.442033 5.651650 4.229730 5.192224 2.794380 6.922972 5.559385 2.177760 5.354438 6.211518 1.095074 5.820845 6.628076 8.019006 6.430305 8.008737 4.832352 4.906709 5.872021 3.122971 2.562788 7.756734 6.977337 2.522728 3.073975 6.678444 0.000000 6.201360 7.484471 4.998508 5.939134 7.749009 7.993773 8.720841 5.836292 4.239321 4.760223 2.807090 7.286918 5.720550 2.179423 5.850579 6.015217 1.094995 6.245222 6.401223 8.198352 6.495035 8.558490 4.903830 4.239944 5.261109 2.596149 3.124189 7.968854 7.568736 3.076244 2.521262 6.265931 1.767963 0.000000 5.316804 6.151120 5.025032 6.140736 7.829801 8.073431 9.178556 5.715390 4.751936 5.270709 3.493414 7.107144 5.195878 2.179244 4.952732 5.514255 1.093987 5.047747 5.607233 8.521994 5.367824 8.873423 5.614151 4.651028 6.036132 3.784779 3.760481 7.762706 7.180238 2.499757 2.498351 6.041333 1.768318 1.768771 0.000000 2.786993 2.862092 5.038365 5.845723 6.586689 6.974637 8.710709 4.745295 6.049434 6.239640 6.057803 5.280290 3.419359 4.976605 2.152826 3.857701 5.685362 1.081264 3.403201 7.728796 2.154099 8.239919 6.987989 5.882810 7.316992 6.987705 6.369992 5.565856 4.766649 4.035219 4.926635 4.939113 6.018582 6.654625 5.267549 0.000000 5.625583 2.879719 5.649405 4.726589 6.855665 7.907247 8.665687 4.685746 6.000849 5.122481 6.358661 5.539947 3.419116 5.468495 3.862226 2.153066 6.466794 3.403866 1.081955 7.400715 2.154355 8.869210 6.988179 4.405484 5.861040 6.822710 7.251113 5.218678 5.812998 5.237233 4.606768 2.465790 7.351713 6.911776 6.189990 4.299207 0.000000 6.180119 9.006321 4.005035 2.776565 2.129938 3.236274 2.152304 3.375608 4.192086 3.746484 5.714009 2.841410 4.696273 6.554931 5.827134 5.123462 8.028968 7.047642 6.468577 1.077352 7.302372 3.156014 3.921487 4.673986 3.643617 6.086994 6.155003 2.733670 3.817622 6.476479 6.436487 4.619606 8.372164 8.340431 8.705055 7.932143 7.002773 0.000000 6.314459 11.032894 4.787205 5.559571 3.135391 2.099406 2.153680 5.226952 5.238000 6.013634 6.322012 4.479045 6.624972 7.440025 7.086907 7.724940 8.595782 8.460697 9.008558 3.141244 9.313514 1.078714 4.498573 7.045279 6.125048 6.877275 6.010775 5.177696 4.644034 7.164914 7.930331 7.699479 8.394622 9.062658 9.421957 8.962194 9.864990 4.168822 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737959 0.1564769 0.1392745 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= 602 RedAO= T EigKep= 2.25D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.87D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26472859023 -1817.26472859 1 1.811343714423e+03 -8.634764613319e+03 2.826839723954e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3679706192 LenY= 3679316192 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0079 247.58 0.0025 0.000 87 90 -0.23275 88 90 0.35799 89 90 -0.13234 89 91 0.53328 -1817.08069106 2 Singlet-A 5.4538 227.34 0.1041 0.000 86 90 0.11494 87 90 0.19255 87 91 0.12488 88 90 0.29064 88 91 -0.19142 89 90 0.54825 3 Singlet-A 5.5258 224.37 0.0661 0.000 86 90 0.19837 87 90 0.46823 88 90 0.32916 88 91 0.15477 89 90 -0.29310 89 91 -0.10570 4 Singlet-A 5.6453 219.63 0.0056 0.000 86 91 0.22287 87 91 0.46611 88 91 0.46634 5 Singlet-A 5.7471 215.73 0.0013 0.000 89 92 0.51909 89 93 0.45614 6 Singlet-A 5.9352 208.90 0.0771 0.000 85 90 0.46116 86 90 0.43602 88 90 -0.20144 89 91 0.14708 7 Singlet-A 5.9899 206.99 0.4090 0.000 85 90 0.11236 85 91 -0.10896 86 90 -0.37520 87 90 0.38511 88 90 -0.19047 88 91 -0.15994 89 91 0.29356 8 Singlet-A 6.0153 206.11 0.0154 0.000 87 91 0.10218 87 92 -0.25778 87 93 -0.23776 88 92 0.42231 88 93 0.35007 9 Singlet-A 6.0389 205.31 0.1323 0.000 85 90 0.17053 85 91 0.31071 86 91 0.14172 87 91 0.31259 88 90 0.15988 88 91 -0.30901 88 92 -0.11731 88 93 -0.13934 89 90 -0.17858 89 91 -0.14342 10 Singlet-A 6.0804 203.91 0.0245 0.000 85 91 0.26613 86 91 0.53887 87 91 -0.29778 88 90 -0.11227 89 91 0.10470 PT49287.600S Fri Sep 17 01:19:45 2021 GINC-BRAOJOS PAULAPLA 17-Sep-2021 0 Electronic spectrum propiconazole_RR CONF220 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2647286 RMSD=4.739e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.1376503867 -0.818194313 2.3775047137 0 0.0679768842 -5.1794110255 -0.7712254771 0 -0.6789187311 1.42841811 0.3970238214 0 0.4523015111 1.4697777223 -1.5627430704 0 1.7967104946 2.7523436485 0.6406016732 0 1.4542964481 3.302697333 1.8398179619 0 1.8359804195 4.9196965181 0.3055026314 0 0.4490287778 0.8881207515 -0.2721106701 0 -1.5698162283 2.0523919793 -0.5697359084 0 -0.9224797144 1.7081582442 -1.9119383009 0 -3.0019022983 1.5698566003 -0.3739289055 0 1.7556290926 1.31800441 0.4176747688 0 0.360006596 -0.646367711 -0.3502814565 0 -3.1894255648 0.0486534843 -0.3699827671 0 0.0966924447 -1.4685968911 0.7526914391 0 0.5515281652 -1.2765014319 -1.5831494416 0 -4.6536358548 -0.346369591 -0.1687166282 0 0.006966411 -2.8532121193 0.6363294808 0 0.4674429857 -2.6562305287 -1.7336736304 0 2.0063711777 3.7300715918 -0.2572736857 0 0.1900390563 -3.4286588842 -0.6140263817 0 1.4988317996 4.5980075004 1.5861104419 0 -1.5133508453 3.1311693048 -0.399272951 0 -1.3540297805 0.813408071 -2.3677960087 0 -0.9496838887 2.5339382746 -2.6204134967 0 -3.608126128 2.0217267964 -1.1688100078 0 -3.374476745 1.9811603659 0.5705154073 0 2.5885895864 1.0308774516 -0.223621929 0 1.8674722857 0.8278951045 1.3804935752 0 -2.5786760115 -0.3850222794 0.4265192361 0 -2.8222190788 -0.3801804362 -1.3075344478 0 0.7629407258 -0.6661793516 -2.450485384 0 -5.0395461802 0.0441401432 0.7787869135 0 -5.2839977845 0.0487131665 -0.9721889647 0 -4.7721205033 -1.4338283903 -0.154508008 0 -0.2030078092 -3.4638285533 1.5036181807 0 0.6127507564 -3.1144036316 -2.7029981324 0 2.28685607 3.5345226373 -1.2789272173 0 1.2879492965 5.3331569183 2.3468383295 Gaussian 16 17-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/water/CONF22 #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 propiconazole_RR CONF220 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 35 35 16 16 14 14 14 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 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 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 2 2 2 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 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 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 1159 A 1027 A 1027 1497 1159 89 89 2179.3585198004 39 39 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0489771434 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383028 0.000000 3.043443 6.751745 0.000000 4.594389 6.707154 2.263196 0.000000 4.416710 8.239812 2.817951 2.882211 0.000000 4.450298 8.982516 3.185151 3.992619 1.363179 0.000000 6.411849 10.309081 4.303733 4.160150 2.193457 2.261524 0.000000 3.205646 6.099939 1.418424 1.415651 2.474796 3.361694 4.302427 0.000000 4.356328 7.417677 1.455220 2.326900 3.645319 4.063800 4.537282 2.349435 0.000000 5.039617 7.051301 2.338564 1.438328 3.872955 4.718823 4.779134 2.289658 1.529395 0.000000 4.634341 7.425269 2.451658 3.654425 5.045219 5.268882 5.923526 3.519099 1.523828 2.590096 0.000000 3.462483 6.817482 2.437138 2.375658 1.452141 2.460142 3.604334 1.538768 3.545827 3.570936 4.829510 0.000000 2.778130 4.561903 2.437738 2.440626 3.820629 4.646409 5.795655 1.539055 3.325008 3.102795 4.026741 2.529086 0.000000 4.196837 6.172870 2.965585 4.087107 5.761317 6.085735 7.031219 3.735323 2.584183 3.204782 1.532723 5.165774 3.616892 0.000000 1.765774 4.011644 3.020061 3.757890 4.551809 5.078403 6.635917 2.593931 4.113809 4.269747 4.483610 3.260284 1.400694 3.789593 0.000000 4.046207 4.015687 3.570949 2.748147 4.767299 5.787984 6.603764 2.532769 4.075370 3.344995 4.710715 3.490647 1.397753 4.150005 2.387452 0.000000 5.205765 6.783431 4.389568 5.595739 7.201666 7.393020 8.370869 5.250890 3.927444 4.602329 2.538160 6.647757 5.025890 1.529857 4.967294 5.473527 0.000000 2.682145 2.719584 4.342817 4.870573 5.884340 6.437264 7.992049 3.875339 5.292050 5.306942 5.444029 4.528209 2.442990 4.432878 1.392390 2.776446 5.352903 0.000000 4.543820 2.729894 4.747459 4.129575 6.054487 7.018016 7.964032 3.833919 5.260827 4.583836 5.634277 4.699177 2.442307 4.748551 2.780277 1.390460 5.831809 2.422345 0.000000 5.676760 9.132382 3.596734 3.037814 1.343908 2.210255 1.327011 3.240713 3.962494 3.924821 5.455542 2.517240 4.676792 6.368818 5.629659 5.379618 7.809027 6.937995 6.732972 0.000000 3.983863 1.762028 5.036716 4.996351 6.508477 7.275359 8.558604 4.338037 5.756820 5.413794 5.935595 5.103557 2.799928 4.855105 2.391333 2.387814 5.758472 1.388540 1.388239 7.394170 0.000000 5.713110 10.158853 4.025273 4.560299 2.095040 1.320674 1.362758 4.279992 4.532597 5.142988 5.767847 3.491362 5.705261 6.819287 6.282059 6.741769 8.085737 7.658226 8.044172 2.099756 8.425017 0.000000 5.020012 8.467862 2.056630 2.824478 3.490180 3.721543 3.861808 2.983014 1.093621 2.159223 2.157342 3.826382 4.216830 3.508844 5.007705 5.009276 4.691250 6.260723 6.260844 3.573135 6.780782 3.894433 0.000000 5.163292 6.362784 2.911742 2.083690 4.768343 5.638020 5.846734 2.765592 2.194234 1.092987 2.695033 4.205169 3.023116 2.818650 4.129114 2.935054 4.131396 4.931651 3.969668 4.924787 4.843035 6.172146 3.045075 0.000000 6.072510 7.996930 3.224968 2.053453 4.269028 5.124820 4.691775 3.190555 2.195844 1.088389 3.191825 4.245844 4.121060 4.032062 5.337886 4.224808 5.293983 6.367334 5.452743 3.969059 6.393522 5.286819 2.368094 1.785367 0.000000 5.717141 8.094949 3.374034 4.116662 5.746306 6.026678 6.341145 4.306929 2.124744 2.804151 1.097055 5.637555 4.851267 2.169436 5.440607 5.324726 2.775096 6.331860 6.229977 5.939017 6.666374 6.348845 2.492215 2.824633 3.071942 0.000000 4.645282 8.057576 2.757110 4.410956 5.228844 5.164750 5.987829 4.064966 2.135895 3.499914 1.095426 5.175048 4.658126 2.157166 4.897247 5.537522 2.756829 5.899970 6.447870 5.718168 6.585974 5.623918 2.393073 3.752269 4.045641 1.755417 0.000000 4.197298 6.724659 3.349605 2.559220 2.082643 3.271937 3.996162 2.144866 4.296001 3.954330 5.618424 1.089737 2.792092 5.862734 3.661982 3.364808 7.372222 4.742409 4.513788 2.761478 5.078674 4.145735 4.611724 4.493220 4.530252 6.346215 6.090308 0.000000 2.779237 6.629917 2.794986 3.328267 2.062995 2.550753 4.230773 2.178695 4.137359 4.404407 5.228701 1.086157 2.727909 5.407735 2.967098 3.865666 6.804690 4.191159 4.878243 3.335297 4.991006 3.793669 4.461234 4.942465 5.182105 6.156814 5.428086 1.770423 0.000000 3.154772 5.605848 2.626502 4.072379 5.388219 5.644604 6.902454 3.357972 2.819807 3.548630 2.154388 4.656885 3.050832 1.093392 2.904844 3.825138 2.158995 3.580716 4.370774 6.198728 4.244083 6.542271 3.765694 3.277833 4.523024 3.065499 2.500571 5.397045 4.706322 0.000000 4.580205 5.627919 3.281811 3.769610 5.911214 6.462043 7.238053 3.658108 2.833773 2.887122 2.169458 5.178501 3.333729 1.094414 3.734866 3.501646 2.156881 4.230695 4.022919 6.427480 4.341414 7.199098 3.855859 2.168960 3.704339 2.531018 3.067245 5.695858 5.538786 1.751079 0.000000 4.913620 4.865403 3.817670 2.333859 4.723325 5.885292 6.320514 2.694384 4.045937 2.961107 4.846234 3.626122 2.138599 4.523348 3.368694 1.081416 5.886259 3.857854 2.135753 5.067871 3.366317 6.674377 4.879430 2.584102 3.633554 5.289022 5.766548 3.342442 4.257775 4.418439 3.773792 0.000000 5.227629 7.468254 4.590974 6.138045 7.354445 7.342614 8.442033 5.651650 4.229730 5.192224 2.794380 6.922972 5.559385 2.177760 5.354438 6.211518 1.095074 5.820845 6.628076 8.019006 6.430305 8.008737 4.832352 4.906709 5.872021 3.122971 2.562788 7.756734 6.977337 2.522728 3.073975 6.678444 0.000000 6.201360 7.484471 4.998508 5.939134 7.749009 7.993773 8.720841 5.836292 4.239321 4.760223 2.807090 7.286918 5.720550 2.179423 5.850579 6.015217 1.094995 6.245222 6.401223 8.198352 6.495035 8.558490 4.903830 4.239944 5.261109 2.596149 3.124189 7.968854 7.568736 3.076244 2.521262 6.265931 1.767963 0.000000 5.316804 6.151120 5.025032 6.140736 7.829801 8.073431 9.178556 5.715390 4.751936 5.270709 3.493414 7.107144 5.195878 2.179244 4.952732 5.514255 1.093987 5.047747 5.607233 8.521994 5.367824 8.873423 5.614151 4.651028 6.036132 3.784779 3.760481 7.762706 7.180238 2.499757 2.498351 6.041333 1.768318 1.768771 0.000000 2.786993 2.862092 5.038365 5.845723 6.586689 6.974637 8.710709 4.745295 6.049434 6.239640 6.057803 5.280290 3.419359 4.976605 2.152826 3.857701 5.685362 1.081264 3.403201 7.728796 2.154099 8.239919 6.987989 5.882810 7.316992 6.987705 6.369992 5.565856 4.766649 4.035219 4.926635 4.939113 6.018582 6.654625 5.267549 0.000000 5.625583 2.879719 5.649405 4.726589 6.855665 7.907247 8.665687 4.685746 6.000849 5.122481 6.358661 5.539947 3.419116 5.468495 3.862226 2.153066 6.466794 3.403866 1.081955 7.400715 2.154355 8.869210 6.988179 4.405484 5.861040 6.822710 7.251113 5.218678 5.812998 5.237233 4.606768 2.465790 7.351713 6.911776 6.189990 4.299207 0.000000 6.180119 9.006321 4.005035 2.776565 2.129938 3.236274 2.152304 3.375608 4.192086 3.746484 5.714009 2.841410 4.696273 6.554931 5.827134 5.123462 8.028968 7.047642 6.468577 1.077352 7.302372 3.156014 3.921487 4.673986 3.643617 6.086994 6.155003 2.733670 3.817622 6.476479 6.436487 4.619606 8.372164 8.340431 8.705055 7.932143 7.002773 0.000000 6.314459 11.032894 4.787205 5.559571 3.135391 2.099406 2.153680 5.226952 5.238000 6.013634 6.322012 4.479045 6.624972 7.440025 7.086907 7.724940 8.595782 8.460697 9.008558 3.141244 9.313514 1.078714 4.498573 7.045279 6.125048 6.877275 6.010775 5.177696 4.644034 7.164914 7.930331 7.699479 8.394622 9.062658 9.421957 8.962194 9.864990 4.168822 0.000000 C15H17Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3737959 0.1564769 0.1392745 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= 1027 RedAO= T EigKep= 1.04D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.32D-07 NBFU= 1024 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= 1136 1136 1136 1136 1136 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.26926533579 -1817.33472637233 -0.065461036535 -1817.33466531711 0.000061055213 -1817.33518423146 -0.000518914349 -1817.33521737233 -0.000033140871 -1817.33522126673 -0.000003894398 -1817.33522168694 -0.000000420207 -1817.33522171742 -0.000000030484 -1817.33522172248 -0.000000005056 -1817.33522172229 0.000000000181 -1817.33522172271 -0.000000000420 -1817.33522172243 0.000000000289 -1817.33522172246 -0.000000000031 -1817.33522172 13 1.811030081498e+03 -8.634876237401e+03 2.827194487829e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3680501760 LenX= 3677786104 LenY= 3676441664 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. PT50207S Fri Sep 17 02:12:21 2021 GINC-BRAOJOS PAULAPLA 17-Sep-2021 0 Single Point propiconazole_RR CONF220 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3352217 RMSD=2.121e-09 Dipole=-0.530207,-0.9638152,-2.11147 Quadrupole=8.0407038,-15.6853733,7.6446695,-8.9208013,-0.3540938,-3.9678077 PG=C01 [X(C15H17Cl2N3O2)] 0 -0.1376503867 -0.818194313 2.3775047137 0 0.0679768842 -5.1794110255 -0.7712254771 0 -0.6789187311 1.42841811 0.3970238214 0 0.4523015111 1.4697777223 -1.5627430704 0 1.7967104946 2.7523436485 0.6406016732 0 1.4542964481 3.302697333 1.8398179619 0 1.8359804195 4.9196965181 0.3055026314 0 0.4490287778 0.8881207515 -0.2721106701 0 -1.5698162283 2.0523919793 -0.5697359084 0 -0.9224797144 1.7081582442 -1.9119383009 0 -3.0019022983 1.5698566003 -0.3739289055 0 1.7556290926 1.31800441 0.4176747688 0 0.360006596 -0.646367711 -0.3502814565 0 -3.1894255648 0.0486534843 -0.3699827671 0 0.0966924447 -1.4685968911 0.7526914391 0 0.5515281652 -1.2765014319 -1.5831494416 0 -4.6536358548 -0.346369591 -0.1687166282 0 0.006966411 -2.8532121193 0.6363294808 0 0.4674429857 -2.6562305287 -1.7336736304 0 2.0063711777 3.7300715918 -0.2572736857 0 0.1900390563 -3.4286588842 -0.6140263817 0 1.4988317996 4.5980075004 1.5861104419 0 -1.5133508453 3.1311693048 -0.399272951 0 -1.3540297805 0.813408071 -2.3677960087 0 -0.9496838887 2.5339382746 -2.6204134967 0 -3.608126128 2.0217267964 -1.1688100078 0 -3.374476745 1.9811603659 0.5705154073 0 2.5885895864 1.0308774516 -0.223621929 0 1.8674722857 0.8278951045 1.3804935752 0 -2.5786760115 -0.3850222794 0.4265192361 0 -2.8222190788 -0.3801804362 -1.3075344478 0 0.7629407258 -0.6661793516 -2.450485384 0 -5.0395461802 0.0441401432 0.7787869135 0 -5.2839977845 0.0487131665 -0.9721889647 0 -4.7721205033 -1.4338283903 -0.154508008 0 -0.2030078092 -3.4638285533 1.5036181807 0 0.6127507564 -3.1144036316 -2.7029981324 0 2.28685607 3.5345226373 -1.2789272173 0 1.2879492965 5.3331569183 2.3468383295