Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization etaconazole_RS CONF9 water EM64L-G16RevC.01 27-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 36 36 85 85 568 (5D, 7F) 6-311+G(d,p) 102 102 C1[X(C14H15Cl2N3O2)] C1[X(C14H15Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 313.0746999999998 0 1 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2615336/Gau-32637.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615336/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF9/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization etaconazole_RS CONF9 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 35 35 16 16 14 14 14 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 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7321 1.7282 1.3963 1.4255 1.4043 1.4198 1.3371 1.4406 1.3348 1.3067 1.3106 1.3468 1.5377 1.5249 1.5176 1.5127 1.0983 1.0964 1.0894 1.0866 1.0902 1.3931 1.3909 1.5215 1.0917 1.0929 1.0914 1.0893 1.091 1.3863 1.3849 1.0804 1.3837 1.0811 1.3825 1.0808 1.0779 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 108.7317 108.9103 121.4935 109.659 128.278 102.3264 102.0004 107.0998 107.5613 110.8199 109.6171 110.6401 110.9775 101.2792 110.0006 109.8553 115.065 110.3698 109.9261 103.449 110.7303 108.9423 111.5448 113.4091 108.6673 111.2982 107.8578 109.3666 111.0338 109.2919 107.9137 123.2811 119.4194 117.1922 111.5647 109.1998 109.2148 109.6173 110.0555 107.0787 111.9774 110.679 111.5489 107.2487 107.659 107.5074 121.7485 116.3122 121.9298 122.1612 119.5709 118.2677 118.9086 120.3178 120.7726 118.8287 120.1562 121.0149 110.5109 123.1954 126.2803 119.1406 119.8856 120.9731 115.4946 121.4117 123.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -18.2225 -135.9839 102.5444 30.3815 152.5431 -86.3229 -3.2421 113.1673 -124.123 21.587 -98.0319 142.5148 172.7877 0.7661 -96.0805 25.9471 143.0624 74.3347 -163.6377 -46.5224 -1.0123 -179.7578 -172.3409 8.9136 -0.3028 179.0902 0.7572 179.4549 -0.2756 -179.6572 -68.0242 171.8074 52.8768 175.8583 55.69 -63.2407 53.349 -66.8193 174.25 -168.7019 15.1737 -50.0563 133.8192 71.8578 -104.2666 -31.0168 88.0418 -148.8717 -149.5913 -30.5327 92.5538 85.3099 -155.6315 -32.545 -178.5827 60.0922 -56.6963 -65.0038 173.6711 56.8827 60.3256 -60.9995 -177.7879 1.6522 -177.1815 177.8571 -0.9766 177.1394 -2.7393 0.7816 -179.0971 63.938 -176.4515 -56.7973 -174.9797 -55.3692 64.285 -57.4617 62.1488 -178.197 -178.2887 1.3571 0.6048 -179.7493 -0.2186 179.9268 179.6616 -0.193 179.7018 -0.0003 0.0576 -179.6445 -179.8879 -0.1881 -0.0347 179.6652 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 589 A 568 A 910 589 2043.0662298409 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.12D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.11D-07 NBFU= 565 Berny optimization. local minimum Step number 16 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00120 0.00302 0.00428 0.00587 0.00782 0.00833 0.01310 0.01593 0.01869 0.02219 0.02259 0.02268 0.02287 0.02304 0.02306 0.02319 0.02652 0.02655 0.03350 0.03762 0.03838 0.04109 0.04481 0.04520 0.04954 0.05127 0.05344 0.05550 0.05634 0.05731 0.06264 0.06551 0.08227 0.08315 0.08967 0.09377 0.10435 0.10976 0.11244 0.12161 0.13032 0.15009 0.15411 0.15872 0.15989 0.15999 0.16002 0.16006 0.16017 0.16054 0.16089 0.19114 0.20270 0.21730 0.21991 0.22383 0.23239 0.23430 0.23939 0.24600 0.24919 0.25028 0.26281 0.27631 0.29004 0.29619 0.30065 0.30894 0.31176 0.32640 0.33887 0.34090 0.34499 0.34592 0.34653 0.34717 0.34763 0.34865 0.34920 0.35090 0.35752 0.35872 0.35928 0.35947 0.36250 0.36268 0.37308 0.39161 0.39669 0.40229 0.42844 0.43722 0.45227 0.47980 0.48458 0.49056 0.50660 0.52729 0.53586 0.57985 0.61069 0.64757 -5.78243211e-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 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 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 3.33711 3.32982 2.66837 2.73890 2.69881 2.73296 2.57702 2.74904 2.54096 2.49523 2.50685 2.57562 2.91014 2.90495 2.87850 2.86365 2.07186 2.06754 2.05885 2.05284 2.05823 2.64541 2.64199 2.89318 2.06730 2.06889 2.06732 2.06467 2.06775 2.63124 2.62707 2.04349 2.62406 2.04327 2.62341 2.04459 2.03664 2.03865 1.86360 1.89502 2.12348 1.90997 2.23695 1.79141 1.79201 1.85424 1.87720 1.93748 1.89225 1.94139 1.95703 1.76098 1.91157 1.89700 2.02551 1.92570 1.93274 1.81231 1.90605 1.89456 1.94325 1.98044 1.92258 1.94960 1.88669 1.90807 1.92543 1.88361 1.91028 2.16498 2.07207 2.04444 1.95150 1.89132 1.89431 1.92084 1.92748 1.87638 1.94448 1.92949 1.93915 1.88093 1.88388 1.88357 2.13207 2.02132 2.12957 2.13426 2.07014 2.07878 2.06971 2.10255 2.11088 2.06786 2.10494 2.11038 1.92684 2.14300 2.21328 2.07489 2.08796 2.12031 2.00437 2.12491 2.15388 -0.51490 -2.53829 1.59802 0.65051 2.79510 -1.37444 0.14635 2.15957 -1.96405 0.25321 -1.82131 2.36540 2.99941 0.01585 -1.67307 0.44844 2.52659 1.27861 -2.88307 -0.80492 -0.01932 3.13347 -2.98970 0.16309 -0.00773 3.12616 0.01351 -3.13984 -0.00332 -3.13707 -1.21568 2.96854 0.88224 3.06930 0.97034 -1.11596 0.91914 -1.17982 3.01707 -2.94134 0.26466 -0.88055 2.32544 1.24169 -1.83550 -0.53968 1.50914 -2.59316 -2.60313 -0.55431 1.62658 1.46386 -2.77051 -0.58962 -3.12893 1.03418 -0.99851 -1.15031 3.01281 0.98012 1.06237 -1.05770 -3.09039 0.01672 -3.10127 3.09485 -0.02315 3.10091 -0.03712 0.01928 -3.11875 1.08668 -3.10546 -1.01460 -3.09356 -1.00252 1.08834 -1.02459 1.06645 -3.12587 -3.10631 0.02589 0.01310 -3.13789 -0.00545 3.14001 3.13256 -0.00516 3.13678 0.00180 0.00463 -3.13035 -3.14045 -0.00552 -0.00275 3.13219 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 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 0.00001 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 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-0.00012 -0.00013 -0.00015 -0.00013 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00003 0.00000 -0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 3.33711 3.32982 2.66841 2.73889 2.69878 2.73299 2.57706 2.74905 2.54098 2.49524 2.50687 2.57563 2.91014 2.90500 2.87850 2.86365 2.07187 2.06755 2.05885 2.05284 2.05824 2.64541 2.64199 2.89318 2.06731 2.06889 2.06732 2.06467 2.06775 2.63124 2.62708 2.04349 2.62408 2.04327 2.62342 2.04459 2.03664 2.03866 1.86356 1.89502 2.12347 1.90996 2.23696 1.79141 1.79201 1.85423 1.87721 1.93748 1.89227 1.94139 1.95700 1.76096 1.91158 1.89700 2.02552 1.92570 1.93274 1.81228 1.90605 1.89456 1.94324 1.98048 1.92258 1.94961 1.88671 1.90806 1.92541 1.88361 1.91027 2.16496 2.07207 2.04446 1.95150 1.89131 1.89432 1.92085 1.92748 1.87637 1.94448 1.92949 1.93915 1.88093 1.88387 1.88357 2.13207 2.02134 2.12955 2.13426 2.07015 2.07878 2.06973 2.10254 2.11088 2.06787 2.10493 2.11038 1.92684 2.14300 2.21329 2.07490 2.08798 2.12029 2.00437 2.12491 2.15388 -0.51495 -2.53838 1.59796 0.65062 2.79522 -1.37432 0.14633 2.15956 -1.96407 0.25330 -1.82120 2.36551 2.99934 0.01581 -1.67327 0.44822 2.52637 1.27837 -2.88332 -0.80517 -0.01927 3.13347 -2.98962 0.16312 -0.00770 3.12618 0.01348 -3.13982 -0.00332 -3.13706 -1.21556 2.96866 0.88238 3.06941 0.97045 -1.11583 0.91925 -1.17972 3.01719 -2.94137 0.26463 -0.88059 2.32541 1.24167 -1.83552 -0.53980 1.50900 -2.59327 -2.60325 -0.55446 1.62646 1.46373 -2.77066 -0.58974 -3.12893 1.03418 -0.99850 -1.15031 3.01279 0.98012 1.06237 -1.05771 -3.09038 0.01670 -3.10127 3.09483 -0.02314 3.10091 -0.03713 0.01927 -3.11876 1.08668 -3.10547 -1.01459 -3.09357 -1.00253 1.08834 -1.02461 1.06643 -3.12588 -3.10628 0.02591 0.01310 -3.13790 -0.00544 3.14002 3.13257 -0.00515 3.13678 0.00179 0.00463 -3.13035 -3.14046 -0.00552 -0.00275 3.13219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000497 0.000118 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.513345e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7659 1.7621 1.412 1.4494 1.4281 1.4462 1.3637 1.4547 1.3446 1.3204 1.3266 1.363 1.54 1.5372 1.5232 1.5154 1.0964 1.0941 1.0895 1.0863 1.0892 1.3999 1.3981 1.531 1.094 1.0948 1.094 1.0926 1.0942 1.3924 1.3902 1.0814 1.3886 1.0813 1.3882 1.082 1.0777 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 106.7763 108.5768 121.6665 109.433 128.1679 102.6402 102.6746 106.2399 107.5555 111.0096 108.4182 111.2332 112.1294 100.8965 109.5251 108.6901 116.0529 110.3346 110.738 103.8377 109.2087 108.5505 111.3399 113.4709 110.1558 111.7037 108.0996 109.3241 110.3191 107.9226 109.4511 124.044 118.721 117.138 111.8128 108.3646 108.5357 110.056 110.4367 107.5086 111.4106 110.5514 111.1051 107.7692 107.9382 107.9205 122.1587 115.8133 122.0153 122.2842 118.6103 119.1053 118.5858 120.4674 120.9446 118.4796 120.6039 120.9161 110.3996 122.7851 126.8118 118.8825 119.6315 121.4849 114.8419 121.7485 123.408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -29.5013 -145.4336 91.5596 37.2717 160.1475 -78.7497 8.3853 123.734 -112.5317 14.508 -104.3533 135.5274 171.8535 0.9083 -95.8597 25.6936 144.7629 73.2591 -165.1877 -46.1184 -1.1068 179.5345 -171.2972 9.3441 -0.4427 179.1159 0.774 -179.8994 -0.1905 -179.7408 -69.6536 170.0851 50.5489 175.8579 55.5966 -63.9396 52.6627 -67.5987 172.8652 -168.5263 15.1639 -50.452 133.2382 71.1435 -105.1663 -30.9212 86.4671 -148.577 -149.1482 -31.7598 93.1961 83.8732 -158.7384 -33.7826 -179.2745 59.2542 -57.2102 -65.9077 172.621 56.1566 60.8695 -60.6018 -177.0662 0.9582 -177.6899 177.3217 -1.3264 177.6691 -2.1268 1.1048 -178.6911 62.2624 -177.9299 -58.1321 -177.248 -57.4403 62.3575 -58.7049 61.1028 -179.0994 -177.9783 1.4833 0.7503 -179.788 -0.3123 179.9095 179.4826 -0.2956 179.724 0.1029 0.265 -179.3561 -179.9348 -0.3164 -0.1573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0442016995 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.328090 0.000000 4.514684 6.649575 0.000000 2.953568 6.718034 2.252735 0.000000 4.238302 6.428833 2.897933 3.675092 0.000000 4.160732 5.772686 3.978442 4.490371 1.337134 0.000000 6.131714 6.766331 4.160586 5.609059 2.173707 2.244129 0.000000 3.147736 6.043434 1.396289 1.404309 2.459498 3.313005 4.251820 0.000000 5.026255 7.304497 1.425520 2.306745 4.276006 5.346208 5.559149 2.293498 0.000000 4.329729 7.684996 2.276276 1.419773 4.519700 5.543605 6.240489 2.297861 1.517587 0.000000 3.414638 6.714641 2.368498 2.405524 1.440619 2.424029 3.571264 1.537695 3.491660 3.331738 0.000000 2.734959 4.520313 2.405932 2.409790 2.888431 3.169829 4.325677 1.524898 3.229724 3.429322 2.523632 0.000000 6.470697 8.600223 2.407412 3.638894 5.088002 6.292269 6.050565 3.581006 1.512742 2.556677 4.456627 4.620172 0.000000 7.314025 9.516072 3.760040 4.441306 6.525241 7.709227 7.566505 4.752331 2.509075 3.101424 5.745769 5.717088 1.521541 0.000000 1.732081 3.974695 3.714857 2.978368 3.657743 3.531315 5.179914 2.568521 4.387313 4.229494 3.231261 1.393057 5.851600 6.821292 0.000000 3.998229 3.978635 2.726295 3.564600 3.337466 3.510238 4.060923 2.518623 3.570846 4.263508 3.463581 1.390877 4.764701 5.900674 2.376131 0.000000 2.655318 2.688902 4.828078 4.312756 4.608153 4.164945 5.738115 3.845142 5.488300 5.483554 4.474832 2.430072 6.936036 7.873465 1.386318 2.762591 0.000000 4.495607 2.697944 4.106056 4.742514 4.352642 4.144183 4.735231 3.811480 4.852670 5.511062 4.646131 2.429684 6.035413 7.081194 2.765537 1.384948 2.407310 0.000000 5.480552 6.965716 3.056958 4.507163 1.334752 2.184111 1.310568 3.213408 4.444975 5.043578 2.497858 3.671606 4.924087 6.437891 4.677786 3.682609 5.513584 4.684813 0.000000 3.950564 1.728165 4.968098 5.028264 4.887486 4.427199 5.529851 4.315451 5.665804 6.012642 5.046168 2.792170 6.999234 7.973220 2.385632 2.382436 1.383731 1.382528 5.502397 0.000000 5.379018 6.005476 4.538855 5.518912 2.059435 1.306663 1.346784 4.212418 5.957433 6.419956 3.443915 3.993894 6.723375 8.204613 4.511853 3.899679 4.929073 4.364875 2.065282 4.851432 0.000000 5.140289 6.766947 2.074120 2.776278 4.868720 5.775179 6.015482 2.772964 1.098323 2.160957 4.190936 3.207097 2.151090 2.757936 4.291359 3.306366 5.197068 4.409692 5.044404 5.231675 6.341412 0.000000 4.919538 8.640983 2.780744 2.078398 4.712972 5.847714 6.456469 2.884105 2.174187 1.096364 3.474131 4.241627 2.658845 3.146468 5.034855 5.116418 6.356699 6.422661 5.180651 6.940912 6.721893 3.051964 0.000000 4.596055 7.913538 3.211826 2.051007 5.508901 6.443692 7.240594 3.156795 2.191673 1.089373 4.295568 4.003754 3.116692 3.168318 4.602746 4.819102 5.755772 5.934003 6.079693 6.323852 7.357801 2.401169 1.775754 0.000000 2.760532 6.697868 3.315330 2.649918 2.053355 2.522210 4.203167 2.178242 4.291860 3.823743 1.086640 2.835118 5.367232 6.549089 3.053254 3.979856 4.278340 4.989195 3.318267 5.096783 3.754492 4.918326 3.954410 4.649496 0.000000 4.233876 7.775182 2.560498 2.682689 2.075014 3.238208 3.974404 2.158904 3.490954 3.236387 1.090241 3.460334 4.153557 5.410792 4.237342 4.338651 5.525903 5.603486 2.753974 6.090722 4.105879 4.397696 3.033751 4.265990 1.760171 0.000000 7.019495 8.495139 2.654552 4.369660 5.195526 6.349147 5.766675 4.005710 2.136946 3.477607 4.854421 4.837480 1.091742 2.149974 6.163559 4.671357 7.120411 5.858952 4.785591 6.975108 6.575219 2.478276 3.683758 4.052577 5.853228 4.644789 0.000000 6.638299 9.195249 2.628851 3.786350 4.866874 6.160449 5.865134 3.710510 2.137983 2.780555 4.221640 4.978057 1.092879 2.156376 6.192697 5.266763 7.376685 6.607972 4.662829 7.539622 6.597372 3.051010 2.467432 3.517847 5.135298 3.672743 1.757014 0.000000 7.130201 9.882106 4.112529 4.250775 6.762154 7.950310 8.052132 4.857385 2.816473 2.832070 5.788768 5.927421 2.179232 1.091361 6.893809 6.342051 8.024258 7.550371 6.847730 8.301026 8.588100 3.181499 2.681588 2.705496 6.463280 5.380623 3.070718 2.504477 0.000000 8.342338 10.433579 4.561402 5.439415 7.213939 8.443197 8.070664 5.662279 3.455804 4.103665 6.530891 6.666011 2.161561 1.089333 7.826558 6.760173 8.873716 7.937255 6.969451 8.908412 8.838034 3.737738 3.983575 4.215409 7.386502 6.093365 2.463826 2.513558 1.755777 0.000000 7.399388 9.151232 4.082972 4.701403 6.964926 8.052264 7.961019 5.023030 2.754484 3.446873 6.218102 5.734374 2.173633 1.090967 6.782325 5.789353 7.701056 6.832643 6.911738 7.709653 8.536447 2.551091 3.783191 3.281224 6.991822 6.052126 2.533808 3.072832 1.761715 1.758375 0.000000 4.872494 4.819728 2.339828 3.835481 3.376247 3.811248 3.767807 2.701693 3.200943 4.226693 3.622178 2.141224 4.132088 5.342215 3.362057 1.080362 3.842788 2.121906 3.341091 3.353727 3.972118 2.984690 4.998647 4.869037 4.375998 4.306149 3.846553 4.651499 5.929623 6.094021 5.268584 0.000000 2.770087 2.838384 5.800844 5.002239 5.412077 4.839594 6.593254 4.712659 6.407085 6.232247 5.221678 3.405542 7.885315 8.761162 2.145603 3.843624 1.081054 3.388749 6.410663 2.148041 5.653852 6.119616 7.076607 6.413275 4.833501 6.261548 8.132537 8.304549 8.829986 9.787950 8.575997 4.923828 0.000000 5.576263 2.858349 4.704192 5.649686 5.018749 4.806186 4.974623 4.660695 5.413594 6.271924 5.478749 3.402958 6.428484 7.456793 3.846286 2.142462 3.390307 1.080805 5.100706 2.149273 4.755667 4.893664 7.178291 6.693137 5.921597 6.379904 6.077507 7.054514 8.047716 8.228434 7.143058 2.439613 4.287150 0.000000 6.049792 7.707120 2.808561 4.537225 2.125755 3.210937 2.133380 3.365726 4.044486 4.768527 2.830969 4.119556 4.216533 5.729863 5.283938 4.109286 6.221834 5.245075 1.077902 6.190510 3.121793 4.751132 4.780518 5.828266 3.807510 2.733550 4.027673 3.847654 6.187500 6.146065 6.294452 3.544188 7.166416 5.601433 0.000000 5.929239 5.895334 5.534753 6.439433 3.098406 2.083334 2.136319 5.153147 6.939407 7.406439 4.429213 4.720097 7.739776 9.213245 5.039163 4.511846 5.195898 4.676010 3.107004 5.014622 1.078730 7.241421 7.753712 8.306564 4.600050 5.136275 7.545108 7.653667 9.617205 9.852374 9.494298 4.673765 5.806363 4.956875 4.134253 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3325799 0.1940593 0.1695923 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.383918 0.000000 4.590514 6.701028 0.000000 3.039597 6.798259 2.271873 0.000000 4.274688 6.526155 2.939941 3.703080 0.000000 4.173725 5.892601 4.048807 4.538897 1.363703 0.000000 6.157766 6.826590 4.217574 5.656453 2.193464 2.261260 0.000000 3.208138 6.096440 1.412042 1.428150 2.478849 3.352878 4.281148 0.000000 5.039671 7.135959 1.449364 2.337858 4.349953 5.406146 5.630999 2.296941 0.000000 4.391337 7.592604 2.292507 1.446222 4.634628 5.653153 6.352608 2.333915 1.523239 0.000000 3.469586 6.804595 2.382686 2.408506 1.454728 2.461468 3.603862 1.539979 3.564195 3.446947 0.000000 2.776651 4.561215 2.431749 2.448040 2.929115 3.228501 4.357513 1.537235 3.124899 3.379181 2.553068 0.000000 6.522221 8.378151 2.421808 3.678647 5.250437 6.435772 6.208596 3.617398 1.515381 2.577642 4.612015 4.533501 0.000000 7.341160 9.142796 3.790436 4.505716 6.691185 7.839059 7.714575 4.793089 2.522798 3.144125 5.920942 5.585971 1.531006 0.000000 1.765920 4.011555 3.751399 3.034201 3.697294 3.574333 5.200048 2.594657 4.293238 4.192032 3.275204 1.399890 5.774230 6.685147 0.000000 4.045327 4.015261 2.737521 3.597808 3.394252 3.600882 4.107092 2.526514 3.404710 4.170387 3.497570 1.398081 4.580828 5.646035 2.387421 0.000000 2.683020 2.719694 4.864288 4.371106 4.664039 4.229908 5.764637 3.874719 5.353769 5.414177 4.531908 2.442368 6.796120 7.639145 1.392392 2.776643 0.000000 4.543402 2.729647 4.120916 4.785583 4.421110 4.249401 4.782716 3.828224 4.661646 5.397980 4.695428 2.442019 5.801282 6.736041 2.780135 1.390184 2.422604 0.000000 5.521023 7.028126 3.095275 4.541436 1.344620 2.210842 1.326570 3.231920 4.531494 5.162661 2.518292 3.697677 5.103420 6.621130 4.702988 3.713787 5.546246 4.720399 0.000000 3.984114 1.762063 4.989064 5.075324 4.950373 4.516041 5.564354 4.334541 5.484098 5.904390 5.099156 2.799175 6.786335 7.641566 2.391062 2.387549 1.388595 1.388246 5.534466 0.000000 5.395618 6.103120 4.618510 5.579735 2.095532 1.320417 1.362958 4.258952 6.023343 6.534783 3.491421 4.048561 6.871830 8.332638 4.545803 3.985115 4.976580 4.458670 2.100206 4.922725 0.000000 5.022918 6.412097 2.078732 2.789935 4.808760 5.676100 5.948930 2.689783 1.096381 2.164024 4.150706 2.954720 2.162185 2.786743 4.037432 2.978208 4.883651 4.040697 5.009654 4.863846 6.246543 0.000000 5.055110 8.608245 2.775786 2.080816 4.913862 6.055027 6.651995 2.950662 2.174910 1.094098 3.671160 4.243903 2.687920 3.211668 5.065813 5.063002 6.357248 6.355144 5.375570 6.892466 6.932420 3.057628 0.000000 4.567639 7.683218 3.229514 2.069086 5.574062 6.483208 7.303124 3.153994 2.197547 1.089497 4.368056 3.873991 3.143646 3.222447 4.460485 4.645883 5.562311 5.715879 6.162055 6.091471 7.404562 2.411383 1.790399 0.000000 2.802008 6.808586 3.323011 2.631232 2.068383 2.558140 4.239702 2.171046 4.338016 3.917758 1.086314 2.862041 5.501883 6.703912 3.101572 4.020066 4.348884 5.052721 3.342934 5.166733 3.802917 4.843921 4.146565 4.692315 0.000000 4.305788 7.849485 2.531458 2.662368 2.085941 3.280019 4.007602 2.142462 3.594177 3.383613 1.089170 3.471816 4.364247 5.671469 4.277085 4.343266 5.576197 5.625712 2.769361 6.126483 4.157743 4.411384 3.277048 4.396213 1.776056 0.000000 7.022431 8.219300 2.643921 4.388838 5.290778 6.423713 5.861160 3.999192 2.130200 3.487817 4.944343 4.710793 1.093968 2.165525 6.041234 4.441214 6.932915 5.572468 4.902288 6.712350 6.654726 2.477678 3.702256 4.072778 5.924268 4.781666 0.000000 6.763125 9.097266 2.630579 3.813154 5.125870 6.416663 6.133099 3.783394 2.133024 2.789467 4.450597 4.967009 1.094807 2.170972 6.203463 5.172806 7.342472 6.481675 4.938812 7.440276 6.865792 3.053612 2.482579 3.533404 5.351153 3.955425 1.765222 0.000000 7.168445 9.525990 4.133184 4.302293 6.954653 8.109884 8.229571 4.902353 2.810706 2.857885 5.988437 5.802738 2.182566 1.093978 6.766140 6.102451 7.800533 7.225147 7.056038 7.984414 8.747905 3.184936 2.746834 2.738487 6.646768 5.676261 3.082139 2.520430 0.000000 8.385137 10.056310 4.586731 5.497792 7.407924 8.605401 8.254656 5.709172 3.470058 4.140283 6.724972 6.548929 2.170742 1.092575 7.705263 6.515312 8.651128 7.595388 7.184229 8.582523 9.001501 3.774644 4.038615 4.267434 7.565067 6.373864 2.492758 2.521933 1.766366 0.000000 7.362778 8.641904 4.114824 4.777763 7.051627 8.085236 8.012331 5.033436 2.774070 3.503785 6.334406 5.539796 2.178922 1.094205 6.567041 5.454818 7.363682 6.378505 7.014223 7.261421 8.558306 2.589215 3.859335 3.358099 7.082090 6.258169 2.532877 3.084202 1.769583 1.768250 0.000000 4.911205 4.865848 2.321256 3.841453 3.415507 3.893351 3.819703 2.684717 3.027723 4.121283 3.627275 2.138195 3.924333 5.082500 3.367937 1.081368 3.857968 2.136452 3.362122 3.366652 4.063284 2.695370 4.910721 4.711496 4.386973 4.273683 3.592516 4.517420 5.685507 5.840010 4.949727 0.000000 2.788462 2.862653 5.840501 5.065637 5.463478 4.890525 6.611249 4.745714 6.283753 6.174466 5.281316 3.418648 7.757556 8.536227 2.152813 3.857867 1.081251 3.403530 6.440479 2.154388 5.685924 5.820203 7.094198 6.226261 4.908972 6.322094 7.954995 8.285363 8.616194 9.573803 8.244301 4.939171 0.000000 5.625003 2.879269 4.718554 5.692228 5.093976 4.922135 5.034616 4.679093 5.214033 6.149473 5.530219 3.419001 6.159635 7.058715 3.862058 2.152839 3.404053 1.081950 5.142919 2.154358 4.865802 4.530296 7.091192 6.468324 5.987938 6.400620 5.752579 6.894529 7.674183 7.824055 6.628457 2.467042 4.299480 0.000000 6.094170 7.738203 2.821781 4.559366 2.130480 3.237079 2.152823 3.370481 4.151508 4.892628 2.841994 4.125686 4.430691 5.961172 5.296428 4.105615 6.235584 5.243267 1.077745 6.192857 3.157009 4.765071 4.967265 5.936557 3.823707 2.738394 4.188652 4.145447 6.437378 6.410365 6.456641 3.522773 7.181531 5.601413 0.000000 5.936830 6.011375 5.616785 6.502746 3.135941 2.099149 2.154217 5.201569 6.990396 7.510291 4.478885 4.778940 7.868248 9.310901 5.074837 4.608616 5.249470 4.789592 3.141767 5.103001 1.078810 7.122424 7.957430 8.333400 4.653721 5.191146 7.603848 7.909719 9.748679 9.986590 9.475846 4.780074 5.840884 5.093364 4.169979 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087843 0.1979740 0.1712844 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2019.4075593372 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0434247033 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 589 A 568 A 568 910 589 85 85 2019.9667706785 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0436697113 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 589 A 568 A 568 910 589 85 85 2023.5312409530 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438974419 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 589 A 568 A 568 910 589 85 85 2023.5514526022 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438957360 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 589 A 568 A 568 910 589 85 85 2024.0668568196 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0438903025 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 589 A 568 A 568 910 589 85 85 2025.6474192278 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0439679971 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 589 A 568 A 568 910 589 85 85 2026.2590987551 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0440171522 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 589 A 568 A 568 910 589 85 85 2026.0070787150 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0440156150 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 589 A 568 A 568 910 589 85 85 2026.0993645989 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0440424312 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 589 A 568 A 568 910 589 85 85 2026.7106406387 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0440891285 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 589 A 568 A 568 910 589 85 85 2027.2157123882 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441136932 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 589 A 568 A 568 910 589 85 85 2027.2508628377 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441130521 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 589 A 568 A 568 910 589 85 85 2027.2823578673 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441159684 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 589 A 568 A 568 910 589 85 85 2027.3694770342 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441245412 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 589 A 568 A 568 910 589 85 85 2027.3424636133 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441231579 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= 568 RedAO= T EigKep= 2.19D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.92D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.44368534606 -1777.64286812721 -0.199182781151 -1777.90648027288 -0.263612145668 -1777.91985096585 -0.013370692969 -1777.93132089311 -0.011469927257 -1777.93171485710 -0.000393963996 -1777.93175684056 -0.000041983456 -1777.93175980072 -0.000002960161 -1777.93176003915 -0.000000238428 -1777.93176006379 -0.000000024644 -1777.93176006586 -0.000000002072 -1777.93176006610 -0.000000000241 -1777.93176006623 -0.000000000129 -1777.93176006610 0.000000000128 -1777.93176006612 -0.000000000017 -1777.93176007 15 1.772914726316e+03 -8.272089216930e+03 2.678214932681e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. -2.66663239e+00 -1.20339863e+00 -4.01364728e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 17 17 8 8 7 7 7 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 -0.000362206 -0.003685612 0.015314269 0.013970042 -0.003654176 -0.004868024 -0.002434560 0.012285493 -0.008779274 0.000551344 -0.008374871 0.012341381 -0.011809761 -0.002959649 0.002510435 0.013566318 -0.005711650 0.010901695 0.003169946 0.010531233 -0.010369471 0.010668259 0.005872663 0.001875860 -0.007049951 -0.007412650 -0.004320350 -0.012411718 -0.005215635 -0.001578877 -0.005325486 -0.000702714 0.008278229 -0.000198373 -0.000860346 -0.001168744 -0.000813446 0.002055551 -0.001485289 -0.003603465 -0.002747878 -0.000816652 0.001881884 0.000829717 -0.005676920 -0.002240167 0.001697668 -0.004466081 0.003675069 -0.002491126 0.002758401 -0.000256542 0.001613751 -0.005053019 -0.015720270 -0.000171077 -0.003995569 -0.006930616 0.001701262 0.002867314 0.016378428 0.008361886 -0.002992450 0.001581415 0.000786329 0.000810630 0.001076067 0.001703205 -0.000051637 0.001104119 -0.000644424 -0.000006929 0.000650988 -0.001303434 -0.000712397 -0.000846557 -0.001538703 -0.002163742 0.001740992 0.000651300 -0.001144463 0.000613032 0.001005821 0.001653329 0.000144237 -0.000494237 0.002021779 -0.001849294 0.001090621 -0.001218249 0.001450417 -0.001472547 -0.001326001 -0.001667847 0.000616273 0.000849218 0.000281817 -0.000161905 0.000304857 0.000749425 0.000023175 -0.000876934 -0.000184376 -0.001285630 0.000701242 0.000450837 0.000062316 -0.000117564 0.016378428 0.005344299 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93670293282 -1777.93670403409 -0.000001101279 -1777.93670403915 -0.000000005051 -1777.93670404593 -0.000000006783 -1777.93670404651 -0.000000000585 -1777.93670404668 -0.000000000168 -1777.93670404653 0.000000000151 -1777.93670404660 -0.000000000073 -1777.93670405 8 1.772221447940e+03 -8.240093345403e+03 2.662630454229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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) PT115956.100S Fri Aug 27 23:06:25 2021 -2.60284909e+00 -1.34064824e+00 -4.56989080e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.936704 3.768E-9 7.212E-6 10.7276907,-10.1532123,-0.5744784,0.4144945,1.8040916,4.9130262 C01 [X(C14H15Cl2N3O2)] -2.6749777 -1.0491013 -0.7244866 -0.000000052 -0.000008177 -0.000006714 -0.000005298 0.000003023 -0.000002992 -0.000008751 0.000004372 -0.000005363 0.000004122 0.000001428 -0.000004338 -0.000007693 -0.000013372 0.000017045 0.000009136 -0.000008489 0.000024911 0.000002449 0.000006295 0.000000509 -0.000010643 -0.000008798 0.000014620 0.000000140 0.000004106 -0.000004504 -0.000003064 -0.000006071 -0.000006614 0.000004723 -0.000007360 -0.000000481 0.000015617 -0.000004360 -0.000013163 0.000000367 0.000002940 -0.000001514 -0.000001487 0.000007873 -0.000003968 -0.000000668 -0.000009451 0.000011746 -0.000007274 0.000004020 0.000001265 -0.000009215 0.000001880 -0.000010753 -0.000005039 0.000005364 -0.000002133 -0.000014458 0.000008026 0.000000541 0.000016116 -0.000005633 -0.000008999 0.000017148 0.000002964 0.000005516 0.000003129 0.000004099 -0.000004319 -0.000001053 -0.000000556 -0.000002338 -0.000002450 -0.000001144 -0.000006594 0.000001284 -0.000015039 0.000001136 0.000001904 -0.000003069 0.000006969 0.000001310 0.000010063 -0.000000379 -0.000000951 0.000005115 0.000001823 -0.000000984 0.000004047 -0.000004787 -0.000001513 0.000010266 -0.000005503 0.000000109 0.000007388 -0.000007886 0.000000030 0.000003579 0.000000777 0.000000337 -0.000007803 -0.000004142 0.000000014 0.000007153 -0.000002960 0.000001177 -0.000000932 0.000011282 0.000001482 -0.000003746 0.000012304 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization etaconazole_RS CONF9 water EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization etaconazole_RS CONF9 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 35 35 16 16 14 14 14 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 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 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 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 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/etaconazole_RS/water/CONF9/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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7659 1.7621 1.412 1.4494 1.4281 1.4462 1.3637 1.4547 1.3446 1.3204 1.3266 1.363 1.54 1.5372 1.5232 1.5154 1.0964 1.0941 1.0895 1.0863 1.0892 1.3999 1.3981 1.531 1.094 1.0948 1.094 1.0926 1.0942 1.3924 1.3902 1.0814 1.3886 1.0813 1.3882 1.082 1.0777 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 106.7763 108.5768 121.6665 109.433 128.1679 102.6402 102.6746 106.2399 107.5555 111.0096 108.4182 111.2332 112.1294 100.8965 109.5251 108.6901 116.0529 110.3346 110.738 103.8377 109.2087 108.5505 111.3399 113.4709 110.1558 111.7037 108.0996 109.3241 110.3191 107.9226 109.4511 124.044 118.721 117.138 111.8128 108.3646 108.5357 110.056 110.4367 107.5086 111.4106 110.5514 111.1051 107.7692 107.9382 107.9205 122.1587 115.8133 122.0153 122.2842 118.6103 119.1053 118.5858 120.4674 120.9446 118.4796 120.6039 120.9161 110.3996 122.7851 126.8118 118.8825 119.6315 121.4849 114.8419 121.7485 123.408 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 34 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 17 -29.5013 -145.4336 91.5596 37.2717 160.1475 -78.7497 8.3853 123.734 -112.5317 14.508 -104.3533 135.5274 171.8535 0.9083 -95.8597 25.6936 144.7629 73.2591 -165.1877 -46.1184 -1.1068 179.5345 -171.2972 9.3441 -0.4427 179.1159 0.774 -179.8994 -0.1905 -179.7408 -69.6536 170.0851 50.5489 175.8579 55.5966 -63.9396 52.6627 -67.5987 172.8652 -168.5263 15.1639 -50.452 133.2382 71.1435 -105.1663 -30.9212 86.4671 -148.577 -149.1482 -31.7598 93.1961 83.8732 -158.7384 -33.7826 -179.2745 59.2542 -57.2102 -65.9077 172.621 56.1566 60.8695 -60.6018 -177.0662 0.9582 -177.6899 177.3217 -1.3264 177.6691 -2.1268 1.1048 -178.6911 62.2624 -177.9299 -58.1321 -177.248 -57.4403 62.3575 -58.7049 61.1028 -179.0994 -177.9783 1.4833 0.7503 -179.788 -0.3123 179.9095 179.4826 -0.2956 179.724 0.1029 0.265 -179.3561 -179.9348 -0.3164 -0.1573 179.4611 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00114 0.00246 0.00346 0.00358 0.00437 0.00798 0.00834 0.01147 0.01482 0.01701 0.01783 0.02054 0.02388 0.02415 0.02500 0.02720 0.02987 0.03562 0.03642 0.03682 0.03708 0.03866 0.04218 0.04409 0.04499 0.04550 0.04798 0.04985 0.05194 0.05733 0.05991 0.06796 0.07160 0.07231 0.08048 0.08647 0.09218 0.09968 0.10613 0.11103 0.11144 0.11287 0.11797 0.11928 0.11959 0.12056 0.12269 0.13478 0.13971 0.14363 0.15234 0.15390 0.15924 0.17318 0.18280 0.19171 0.19702 0.20275 0.21061 0.22040 0.22348 0.22873 0.23603 0.24010 0.24606 0.25275 0.25304 0.26187 0.28001 0.28771 0.28857 0.29998 0.30835 0.31687 0.32724 0.33032 0.33071 0.33250 0.33416 0.33806 0.33920 0.34277 0.34631 0.34707 0.35341 0.36159 0.36351 0.36481 0.36832 0.37170 0.37546 0.37938 0.38373 0.39917 0.41945 0.43101 0.45239 0.46437 0.48898 0.50342 0.51843 0.55033 Angle between quadratic step and forces= 75.86 degrees. 1 2 0.00025850 0.00000005 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 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 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 3.33711 3.32982 2.66837 2.73890 2.69881 2.73296 2.57702 2.74904 2.54096 2.49523 2.50685 2.57562 2.91014 2.90495 2.87850 2.86365 2.07186 2.06754 2.05885 2.05284 2.05823 2.64541 2.64199 2.89318 2.06730 2.06889 2.06732 2.06467 2.06775 2.63124 2.62707 2.04349 2.62406 2.04327 2.62341 2.04459 2.03664 2.03865 1.86360 1.89502 2.12348 1.90997 2.23695 1.79141 1.79201 1.85424 1.87720 1.93748 1.89225 1.94139 1.95703 1.76098 1.91157 1.89700 2.02551 1.92570 1.93274 1.81231 1.90605 1.89456 1.94325 1.98044 1.92258 1.94960 1.88669 1.90807 1.92543 1.88361 1.91028 2.16498 2.07207 2.04444 1.95150 1.89132 1.89431 1.92084 1.92748 1.87638 1.94448 1.92949 1.93915 1.88093 1.88388 1.88357 2.13207 2.02132 2.12957 2.13426 2.07014 2.07878 2.06971 2.10255 2.11088 2.06786 2.10494 2.11038 1.92684 2.14300 2.21328 2.07489 2.08796 2.12031 2.00437 2.12491 2.15388 -0.51490 -2.53829 1.59802 0.65051 2.79510 -1.37444 0.14635 2.15957 -1.96405 0.25321 -1.82131 2.36540 2.99941 0.01585 -1.67307 0.44844 2.52659 1.27861 -2.88307 -0.80492 -0.01932 3.13347 -2.98970 0.16309 -0.00773 3.12616 0.01351 -3.13984 -0.00332 -3.13707 -1.21568 2.96854 0.88224 3.06930 0.97034 -1.11596 0.91914 -1.17982 3.01707 -2.94134 0.26466 -0.88055 2.32544 1.24169 -1.83550 -0.53968 1.50914 -2.59316 -2.60313 -0.55431 1.62658 1.46386 -2.77051 -0.58962 -3.12893 1.03418 -0.99851 -1.15031 3.01281 0.98012 1.06237 -1.05770 -3.09039 0.01672 -3.10127 3.09485 -0.02315 3.10091 -0.03712 0.01928 -3.11875 1.08668 -3.10546 -1.01460 -3.09356 -1.00252 1.08834 -1.02459 1.06645 -3.12587 -3.10631 0.02589 0.01310 -3.13789 -0.00545 3.14001 3.13256 -0.00516 3.13678 0.00180 0.00463 -3.13035 -3.14045 -0.00552 -0.00275 3.13219 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 0.00001 0.00001 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 0.00001 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 0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 -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 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 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00004 0.00003 -0.00000 -0.00003 0.00003 0.00004 0.00000 0.00004 0.00003 0.00002 0.00003 -0.00001 0.00006 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00005 -0.00004 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00002 0.00005 0.00001 0.00002 -0.00001 0.00002 -0.00007 0.00005 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00000 0.00000 -0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00001 -0.00002 -0.00006 -0.00001 0.00017 0.00018 0.00020 -0.00014 -0.00010 -0.00014 0.00024 0.00029 0.00027 -0.00011 -0.00002 -0.00049 -0.00057 -0.00057 -0.00059 -0.00068 -0.00067 0.00003 -0.00001 0.00012 0.00008 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00005 0.00007 -0.00002 0.00003 0.00005 -0.00002 0.00003 0.00005 -0.00008 -0.00007 -0.00007 -0.00006 -0.00007 -0.00006 -0.00025 -0.00028 -0.00024 -0.00024 -0.00027 -0.00023 -0.00028 -0.00031 -0.00027 0.00006 0.00004 0.00005 0.00002 0.00001 0.00002 0.00005 0.00004 0.00005 0.00004 0.00003 0.00003 0.00002 -0.00004 -0.00004 -0.00003 -0.00003 0.00009 0.00010 0.00010 0.00009 0.00010 0.00010 0.00009 0.00010 0.00010 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00004 0.00003 -0.00000 -0.00003 0.00003 0.00004 0.00000 0.00004 0.00003 0.00002 0.00003 -0.00001 0.00006 -0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00000 -0.00000 -0.00004 -0.00002 -0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00003 -0.00001 0.00002 0.00002 -0.00005 -0.00004 0.00001 -0.00001 0.00003 -0.00001 0.00002 -0.00004 0.00000 -0.00001 -0.00002 0.00005 0.00001 0.00002 -0.00001 0.00002 -0.00007 0.00005 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00000 0.00000 -0.00000 0.00004 -0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 0.00002 -0.00003 -0.00000 -0.00000 0.00001 -0.00002 -0.00006 -0.00001 0.00017 0.00018 0.00020 -0.00014 -0.00010 -0.00014 0.00024 0.00029 0.00027 -0.00011 -0.00002 -0.00049 -0.00057 -0.00057 -0.00059 -0.00068 -0.00067 0.00003 -0.00001 0.00012 0.00008 0.00001 0.00000 -0.00002 0.00002 0.00001 0.00001 0.00000 0.00005 0.00007 -0.00002 0.00003 0.00005 -0.00002 0.00003 0.00005 -0.00008 -0.00007 -0.00007 -0.00006 -0.00007 -0.00006 -0.00025 -0.00028 -0.00024 -0.00024 -0.00027 -0.00023 -0.00028 -0.00031 -0.00027 0.00006 0.00004 0.00005 0.00002 0.00001 0.00002 0.00005 0.00004 0.00005 0.00004 0.00003 0.00003 0.00002 -0.00004 -0.00004 -0.00003 -0.00003 0.00009 0.00010 0.00010 0.00009 0.00010 0.00010 0.00009 0.00010 0.00010 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 3.33708 3.32978 2.66840 2.73890 2.69879 2.73299 2.57706 2.74904 2.54100 2.49525 2.50687 2.57565 2.91013 2.90501 2.87849 2.86365 2.07187 2.06755 2.05884 2.05283 2.05824 2.64542 2.64198 2.89318 2.06730 2.06889 2.06732 2.06467 2.06775 2.63124 2.62707 2.04349 2.62407 2.04328 2.62342 2.04460 2.03664 2.03865 1.86356 1.89501 2.12347 1.90996 2.23695 1.79141 1.79202 1.85424 1.87723 1.93748 1.89227 1.94140 1.95698 1.76094 1.91158 1.89699 2.02553 1.92569 1.93276 1.81227 1.90605 1.89455 1.94323 1.98049 1.92260 1.94962 1.88668 1.90809 1.92536 1.88365 1.91028 2.16496 2.07206 2.04447 1.95150 1.89131 1.89431 1.92086 1.92748 1.87637 1.94447 1.92949 1.93915 1.88094 1.88388 1.88357 2.13209 2.02134 2.12953 2.13426 2.07014 2.07878 2.06975 2.10253 2.11087 2.06787 2.10493 2.11038 1.92683 2.14298 2.21331 2.07490 2.08799 2.12028 2.00437 2.12491 2.15388 -0.51492 -2.53835 1.59801 0.65068 2.79528 -1.37424 0.14621 2.15947 -1.96419 0.25345 -1.82102 2.36567 2.99930 0.01583 -1.67355 0.44786 2.52602 1.27802 -2.88375 -0.80559 -0.01929 3.13345 -2.98958 0.16317 -0.00772 3.12616 0.01349 -3.13981 -0.00332 -3.13706 -1.21568 2.96860 0.88231 3.06928 0.97037 -1.11591 0.91912 -1.17979 3.01711 -2.94142 0.26459 -0.88063 2.32538 1.24161 -1.83556 -0.53993 1.50886 -2.59340 -2.60337 -0.55459 1.62635 1.46358 -2.77082 -0.58989 -3.12888 1.03422 -0.99845 -1.15028 3.01282 0.98014 1.06243 -1.05766 -3.09034 0.01676 -3.10124 3.09487 -0.02313 3.10088 -0.03716 0.01926 -3.11878 1.08678 -3.10536 -1.01449 -3.09347 -1.00242 1.08845 -1.02450 1.06655 -3.12577 -3.10631 0.02589 0.01310 -3.13789 -0.00544 3.14003 3.13258 -0.00514 3.13676 0.00178 0.00461 -3.13037 -3.14044 -0.00551 -0.00274 3.13219 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001255 0.000259 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -9.857106e-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 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 21 15 20 8 9 8 10 6 11 19 21 19 21 11 12 10 13 22 23 24 25 26 15 16 14 27 28 29 30 31 17 18 32 20 33 20 34 35 36 1.7659 1.7621 1.412 1.4494 1.4281 1.4462 1.3637 1.4547 1.3446 1.3204 1.3266 1.363 1.54 1.5372 1.5232 1.5154 1.0964 1.0941 1.0895 1.0863 1.0892 1.3999 1.3981 1.531 1.094 1.0948 1.094 1.0926 1.0942 1.3924 1.3902 1.0814 1.3886 1.0813 1.3882 1.082 1.0777 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 8 6 6 11 5 19 3 3 3 4 4 11 3 3 3 10 10 13 4 4 4 9 9 23 5 5 5 8 8 25 8 8 15 9 9 9 14 14 27 13 13 13 29 29 30 1 1 12 12 12 18 15 15 20 16 16 20 5 5 7 2 2 17 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 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 9 10 11 19 19 21 21 4 11 12 11 12 12 10 13 22 13 22 22 9 23 24 23 24 24 8 25 26 25 26 26 15 16 16 14 27 28 27 28 28 29 30 31 30 31 31 12 17 17 18 32 32 20 33 33 20 34 34 7 35 35 17 18 18 7 36 36 106.7763 108.5768 121.6665 109.433 128.1679 102.6402 102.6746 106.2399 107.5555 111.0096 108.4182 111.2332 112.1294 100.8965 109.5251 108.6901 116.0529 110.3346 110.738 103.8377 109.2087 108.5505 111.3399 113.4709 110.1558 111.7037 108.0996 109.3241 110.3191 107.9226 109.4511 124.044 118.721 117.138 111.8128 108.3646 108.5357 110.056 110.4367 107.5086 111.4106 110.5514 111.1051 107.7692 107.9382 107.9205 122.1587 115.8133 122.0153 122.2842 118.6103 119.1053 118.5858 120.4674 120.9446 118.4796 120.6039 120.9161 110.3996 122.7851 126.8118 118.8825 119.6315 121.4849 114.8419 121.7485 123.408 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 8 10 10 10 8 8 8 11 19 6 6 6 19 19 19 6 6 11 11 5 5 21 21 19 19 3 3 3 4 4 4 12 12 12 3 3 4 4 11 11 3 3 3 13 13 13 22 22 22 3 3 3 10 10 10 22 22 22 8 8 16 16 8 8 15 15 9 9 9 27 27 27 28 28 28 1 1 12 12 12 12 32 32 15 15 33 33 16 16 34 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 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 8 8 8 9 9 9 8 8 8 10 10 10 6 6 11 11 11 11 11 11 19 19 19 19 21 21 19 19 21 21 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 13 15 15 15 15 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 18 18 18 18 20 20 20 20 20 20 20 4 11 12 10 13 22 3 11 12 9 23 24 21 21 8 25 26 8 25 26 7 35 7 35 7 36 5 35 6 36 5 25 26 5 25 26 5 25 26 15 16 15 16 15 16 4 23 24 4 23 24 4 23 24 14 27 28 14 27 28 14 27 28 1 17 1 17 18 32 18 32 29 30 31 29 30 31 29 30 31 20 33 20 33 20 34 20 34 2 18 2 18 2 17 2 -29.5013 -145.4336 91.5596 37.2717 160.1475 -78.7497 8.3853 123.734 -112.5317 14.508 -104.3533 135.5274 171.8535 0.9083 -95.8597 25.6936 144.7629 73.2591 -165.1877 -46.1184 -1.1068 179.5345 -171.2972 9.3441 -0.4427 179.1159 0.774 -179.8994 -0.1905 -179.7408 -69.6536 170.0851 50.5489 175.8579 55.5966 -63.9396 52.6627 -67.5987 172.8652 -168.5263 15.1639 -50.452 133.2382 71.1435 -105.1663 -30.9212 86.4671 -148.577 -149.1482 -31.7598 93.1961 83.8732 -158.7384 -33.7826 -179.2745 59.2542 -57.2102 -65.9077 172.621 56.1566 60.8695 -60.6018 -177.0662 0.9582 -177.6899 177.3217 -1.3264 177.6691 -2.1268 1.1048 -178.6911 62.2624 -177.9299 -58.1321 -177.248 -57.4403 62.3575 -58.7049 61.1028 -179.0994 -177.9783 1.4833 0.7503 -179.788 -0.3123 179.9095 179.4826 -0.2956 179.724 0.1029 0.265 -179.3561 -179.9348 -0.3164 -0.1573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2027.3424636133 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441231579 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.383918 0.000000 4.590514 6.701028 0.000000 3.039597 6.798259 2.271873 0.000000 4.274688 6.526155 2.939941 3.703080 0.000000 4.173725 5.892601 4.048807 4.538897 1.363703 0.000000 6.157766 6.826590 4.217574 5.656453 2.193464 2.261260 0.000000 3.208138 6.096440 1.412042 1.428150 2.478849 3.352878 4.281148 0.000000 5.039671 7.135959 1.449364 2.337858 4.349953 5.406146 5.630999 2.296941 0.000000 4.391337 7.592604 2.292507 1.446222 4.634628 5.653153 6.352608 2.333915 1.523239 0.000000 3.469586 6.804595 2.382686 2.408506 1.454728 2.461468 3.603862 1.539979 3.564195 3.446947 0.000000 2.776651 4.561215 2.431749 2.448040 2.929115 3.228501 4.357513 1.537235 3.124899 3.379181 2.553068 0.000000 6.522221 8.378151 2.421808 3.678647 5.250437 6.435772 6.208596 3.617398 1.515381 2.577642 4.612015 4.533501 0.000000 7.341160 9.142796 3.790436 4.505716 6.691185 7.839059 7.714575 4.793089 2.522798 3.144125 5.920942 5.585971 1.531006 0.000000 1.765920 4.011555 3.751399 3.034201 3.697294 3.574333 5.200048 2.594657 4.293238 4.192032 3.275204 1.399890 5.774230 6.685147 0.000000 4.045327 4.015261 2.737521 3.597808 3.394252 3.600882 4.107092 2.526514 3.404710 4.170387 3.497570 1.398081 4.580828 5.646035 2.387421 0.000000 2.683020 2.719694 4.864288 4.371106 4.664039 4.229908 5.764637 3.874719 5.353769 5.414177 4.531908 2.442368 6.796120 7.639145 1.392392 2.776643 0.000000 4.543402 2.729647 4.120916 4.785583 4.421110 4.249401 4.782716 3.828224 4.661646 5.397980 4.695428 2.442019 5.801282 6.736041 2.780135 1.390184 2.422604 0.000000 5.521023 7.028126 3.095275 4.541436 1.344620 2.210842 1.326570 3.231920 4.531494 5.162661 2.518292 3.697677 5.103420 6.621130 4.702988 3.713787 5.546246 4.720399 0.000000 3.984114 1.762063 4.989064 5.075324 4.950373 4.516041 5.564354 4.334541 5.484098 5.904390 5.099156 2.799175 6.786335 7.641566 2.391062 2.387549 1.388595 1.388246 5.534466 0.000000 5.395618 6.103120 4.618510 5.579735 2.095532 1.320417 1.362958 4.258952 6.023343 6.534783 3.491421 4.048561 6.871830 8.332638 4.545803 3.985115 4.976580 4.458670 2.100206 4.922725 0.000000 5.022918 6.412097 2.078732 2.789935 4.808760 5.676100 5.948930 2.689783 1.096381 2.164024 4.150706 2.954720 2.162185 2.786743 4.037432 2.978208 4.883651 4.040697 5.009654 4.863846 6.246543 0.000000 5.055110 8.608245 2.775786 2.080816 4.913862 6.055027 6.651995 2.950662 2.174910 1.094098 3.671160 4.243903 2.687920 3.211668 5.065813 5.063002 6.357248 6.355144 5.375570 6.892466 6.932420 3.057628 0.000000 4.567639 7.683218 3.229514 2.069086 5.574062 6.483208 7.303124 3.153994 2.197547 1.089497 4.368056 3.873991 3.143646 3.222447 4.460485 4.645883 5.562311 5.715879 6.162055 6.091471 7.404562 2.411383 1.790399 0.000000 2.802008 6.808586 3.323011 2.631232 2.068383 2.558140 4.239702 2.171046 4.338016 3.917758 1.086314 2.862041 5.501883 6.703912 3.101572 4.020066 4.348884 5.052721 3.342934 5.166733 3.802917 4.843921 4.146565 4.692315 0.000000 4.305788 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9.986590 9.475846 4.780074 5.840884 5.093364 4.169979 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087843 0.1979740 0.1712844 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= 568 RedAO= T EigKep= 2.19D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.92D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93670404665 -1777.93670405 1 1.772221449747e+03 -8.240093344854e+03 2.662630451872e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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. 11121 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 108 IRICut= 270 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 4.08D-14 1.00D-09 XBig12= 2.19D+02 6.24D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 4.08D-14 1.00D-09 XBig12= 3.84D+01 1.10D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 2.95D-01 4.59D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 1.71D-03 4.00D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 5.88D-06 1.94D-04. 99 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.45D-08 1.01D-05. 49 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.26D-11 3.46D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 2.85D-14 1.46D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 691 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 335.259 -12.396 240.366 -11.926 -14.869 313.857 347.251 -17.647 247.248 -10.843 -19.717 346.416 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT80094.400S Sat Aug 28 00:02:11 2021 -2.60284892e+00 -1.34064855e+00 -4.56988555e-01 3.35258958e+02 -1.23963921e+01 2.40365866e+02 -1.19263267e+01 -1.48686405e+01 3.13856992e+02 -0.0019 -0.0017 0.0021 6.0285 10.1276 13.0769 25.0677 32.6384 41.1015 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.0476 32.5752 41.0376 56.9629 67.4706 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333.7244786|-15.2703395|250.6899424|-15.8444068|-27.0411827|305.0673945 -0.000000052 -0.000008181 -0.000006703 -0.000005297 0.000003024 -0.000002997 -0.000008757 0.000004385 -0.000005370 0.000004119 0.000001430 -0.000004340 -0.000007681 -0.000013364 0.000017043 0.000009153 -0.000008483 0.000024909 0.000002432 0.000006297 0.000000501 -0.000010617 -0.000008815 0.000014622 0.000000138 0.000004089 -0.000004507 -0.000003063 -0.000006071 -0.000006609 0.000004709 -0.000007365 -0.000000477 0.000015621 -0.000004364 -0.000013152 0.000000368 0.000002946 -0.000001514 -0.000001486 0.000007871 -0.000003968 -0.000000656 -0.000009443 0.000011713 -0.000007304 0.000004025 0.000001287 -0.000009226 0.000001891 -0.000010765 -0.000004999 0.000005348 -0.000002131 -0.000014472 0.000008033 0.000000526 0.000016097 -0.000005634 -0.000008974 0.000017150 0.000002942 0.000005540 0.000003131 0.000004101 -0.000004319 -0.000001054 -0.000000555 -0.000002338 -0.000002449 -0.000001144 -0.000006594 0.000001284 -0.000015039 0.000001135 0.000001903 -0.000003068 0.000006969 0.000001311 0.000010063 -0.000000380 -0.000000952 0.000005116 0.000001824 -0.000000985 0.000004046 -0.000004785 -0.000001514 0.000010267 -0.000005504 0.000000110 0.000007387 -0.000007886 0.000000026 0.000003582 0.000000772 0.000000333 -0.000007801 -0.000004145 0.000000014 0.000007156 -0.000002966 0.000001181 -0.000000932 0.000011283 0.000001485 -0.000003743 0.000012303 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF9/op #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 etaconazole_RS CONF9 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 35 35 16 16 14 14 14 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 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 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 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 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 589 A 568 A 568 910 589 85 85 2027.3424636133 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441231579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383918 0.000000 4.590514 6.701028 0.000000 3.039597 6.798259 2.271873 0.000000 4.274688 6.526155 2.939941 3.703080 0.000000 4.173725 5.892601 4.048807 4.538897 1.363703 0.000000 6.157766 6.826590 4.217574 5.656453 2.193464 2.261260 0.000000 3.208138 6.096440 1.412042 1.428150 2.478849 3.352878 4.281148 0.000000 5.039671 7.135959 1.449364 2.337858 4.349953 5.406146 5.630999 2.296941 0.000000 4.391337 7.592604 2.292507 1.446222 4.634628 5.653153 6.352608 2.333915 1.523239 0.000000 3.469586 6.804595 2.382686 2.408506 1.454728 2.461468 3.603862 1.539979 3.564195 3.446947 0.000000 2.776651 4.561215 2.431749 2.448040 2.929115 3.228501 4.357513 1.537235 3.124899 3.379181 2.553068 0.000000 6.522221 8.378151 2.421808 3.678647 5.250437 6.435772 6.208596 3.617398 1.515381 2.577642 4.612015 4.533501 0.000000 7.341160 9.142796 3.790436 4.505716 6.691185 7.839059 7.714575 4.793089 2.522798 3.144125 5.920942 5.585971 1.531006 0.000000 1.765920 4.011555 3.751399 3.034201 3.697294 3.574333 5.200048 2.594657 4.293238 4.192032 3.275204 1.399890 5.774230 6.685147 0.000000 4.045327 4.015261 2.737521 3.597808 3.394252 3.600882 4.107092 2.526514 3.404710 4.170387 3.497570 1.398081 4.580828 5.646035 2.387421 0.000000 2.683020 2.719694 4.864288 4.371106 4.664039 4.229908 5.764637 3.874719 5.353769 5.414177 4.531908 2.442368 6.796120 7.639145 1.392392 2.776643 0.000000 4.543402 2.729647 4.120916 4.785583 4.421110 4.249401 4.782716 3.828224 4.661646 5.397980 4.695428 2.442019 5.801282 6.736041 2.780135 1.390184 2.422604 0.000000 5.521023 7.028126 3.095275 4.541436 1.344620 2.210842 1.326570 3.231920 4.531494 5.162661 2.518292 3.697677 5.103420 6.621130 4.702988 3.713787 5.546246 4.720399 0.000000 3.984114 1.762063 4.989064 5.075324 4.950373 4.516041 5.564354 4.334541 5.484098 5.904390 5.099156 2.799175 6.786335 7.641566 2.391062 2.387549 1.388595 1.388246 5.534466 0.000000 5.395618 6.103120 4.618510 5.579735 2.095532 1.320417 1.362958 4.258952 6.023343 6.534783 3.491421 4.048561 6.871830 8.332638 4.545803 3.985115 4.976580 4.458670 2.100206 4.922725 0.000000 5.022918 6.412097 2.078732 2.789935 4.808760 5.676100 5.948930 2.689783 1.096381 2.164024 4.150706 2.954720 2.162185 2.786743 4.037432 2.978208 4.883651 4.040697 5.009654 4.863846 6.246543 0.000000 5.055110 8.608245 2.775786 2.080816 4.913862 6.055027 6.651995 2.950662 2.174910 1.094098 3.671160 4.243903 2.687920 3.211668 5.065813 5.063002 6.357248 6.355144 5.375570 6.892466 6.932420 3.057628 0.000000 4.567639 7.683218 3.229514 2.069086 5.574062 6.483208 7.303124 3.153994 2.197547 1.089497 4.368056 3.873991 3.143646 3.222447 4.460485 4.645883 5.562311 5.715879 6.162055 6.091471 7.404562 2.411383 1.790399 0.000000 2.802008 6.808586 3.323011 2.631232 2.068383 2.558140 4.239702 2.171046 4.338016 3.917758 1.086314 2.862041 5.501883 6.703912 3.101572 4.020066 4.348884 5.052721 3.342934 5.166733 3.802917 4.843921 4.146565 4.692315 0.000000 4.305788 7.849485 2.531458 2.662368 2.085941 3.280019 4.007602 2.142462 3.594177 3.383613 1.089170 3.471816 4.364247 5.671469 4.277085 4.343266 5.576197 5.625712 2.769361 6.126483 4.157743 4.411384 3.277048 4.396213 1.776056 0.000000 7.022431 8.219300 2.643921 4.388838 5.290778 6.423713 5.861160 3.999192 2.130200 3.487817 4.944343 4.710793 1.093968 2.165525 6.041234 4.441214 6.932915 5.572468 4.902288 6.712350 6.654726 2.477678 3.702256 4.072778 5.924268 4.781666 0.000000 6.763125 9.097266 2.630579 3.813154 5.125870 6.416663 6.133099 3.783394 2.133024 2.789467 4.450597 4.967009 1.094807 2.170972 6.203463 5.172806 7.342472 6.481675 4.938812 7.440276 6.865792 3.053612 2.482579 3.533404 5.351153 3.955425 1.765222 0.000000 7.168445 9.525990 4.133184 4.302293 6.954653 8.109884 8.229571 4.902353 2.810706 2.857885 5.988437 5.802738 2.182566 1.093978 6.766140 6.102451 7.800533 7.225147 7.056038 7.984414 8.747905 3.184936 2.746834 2.738487 6.646768 5.676261 3.082139 2.520430 0.000000 8.385137 10.056310 4.586731 5.497792 7.407924 8.605401 8.254656 5.709172 3.470058 4.140283 6.724972 6.548929 2.170742 1.092575 7.705263 6.515312 8.651128 7.595388 7.184229 8.582523 9.001501 3.774644 4.038615 4.267434 7.565067 6.373864 2.492758 2.521933 1.766366 0.000000 7.362778 8.641904 4.114824 4.777763 7.051627 8.085236 8.012331 5.033436 2.774070 3.503785 6.334406 5.539796 2.178922 1.094205 6.567041 5.454818 7.363682 6.378505 7.014223 7.261421 8.558306 2.589215 3.859335 3.358099 7.082090 6.258169 2.532877 3.084202 1.769583 1.768250 0.000000 4.911205 4.865848 2.321256 3.841453 3.415507 3.893351 3.819703 2.684717 3.027723 4.121283 3.627275 2.138195 3.924333 5.082500 3.367937 1.081368 3.857968 2.136452 3.362122 3.366652 4.063284 2.695370 4.910721 4.711496 4.386973 4.273683 3.592516 4.517420 5.685507 5.840010 4.949727 0.000000 2.788462 2.862653 5.840501 5.065637 5.463478 4.890525 6.611249 4.745714 6.283753 6.174466 5.281316 3.418648 7.757556 8.536227 2.152813 3.857867 1.081251 3.403530 6.440479 2.154388 5.685924 5.820203 7.094198 6.226261 4.908972 6.322094 7.954995 8.285363 8.616194 9.573803 8.244301 4.939171 0.000000 5.625003 2.879269 4.718554 5.692228 5.093976 4.922135 5.034616 4.679093 5.214033 6.149473 5.530219 3.419001 6.159635 7.058715 3.862058 2.152839 3.404053 1.081950 5.142919 2.154358 4.865802 4.530296 7.091192 6.468324 5.987938 6.400620 5.752579 6.894529 7.674183 7.824055 6.628457 2.467042 4.299480 0.000000 6.094170 7.738203 2.821781 4.559366 2.130480 3.237079 2.152823 3.370481 4.151508 4.892628 2.841994 4.125686 4.430691 5.961172 5.296428 4.105615 6.235584 5.243267 1.077745 6.192857 3.157009 4.765071 4.967265 5.936557 3.823707 2.738394 4.188652 4.145447 6.437378 6.410365 6.456641 3.522773 7.181531 5.601413 0.000000 5.936830 6.011375 5.616785 6.502746 3.135941 2.099149 2.154217 5.201569 6.990396 7.510291 4.478885 4.778940 7.868248 9.310901 5.074837 4.608616 5.249470 4.789592 3.141767 5.103001 1.078810 7.122424 7.957430 8.333400 4.653721 5.191146 7.603848 7.909719 9.748679 9.986590 9.475846 4.780074 5.840884 5.093364 4.169979 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087843 0.1979740 0.1712844 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= 568 RedAO= T EigKep= 2.19D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.92D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93670404667 -1777.93670405 1 1.772221447585e+03 -8.240093344766e+03 2.662630453947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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. PT827.200S Sat Aug 28 00:02:49 2021 GINC-BELVIS12 PAULAPLA 28-Aug-2021 0 Wavefunction etaconazole_RS CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.936704 RMSD=3.672e-09 Dipole=-2.6749779,-1.0491009,-0.7244871 Quadrupole=10.7276895,-10.1532117,-0.5744778,0.414494,1.8040903,4.9130252 PG=C01 [X(C14H15Cl2N3O2)] 0 0.7995469242 -1.34746827 2.5751740383 0 4.1152876118 -1.7058015903 -1.6514126961 0 -2.1144055371 0.4642529458 -0.474312854 0 -1.9387971966 -0.8994458708 1.3342483659 0 -0.3173790596 2.3913277857 0.8296556607 0 1.023150362 2.5271878987 1.0399135859 0 0.3407500524 3.8899990017 -0.6305273708 0 -1.2559412141 0.1096616931 0.5892506424 0 -2.8985330325 -0.7132564857 -0.7893852879 0 -3.1232274124 -1.2904209979 0.6022501254 0 -1.0918545624 1.3500519718 1.4870497228 0 0.0926709954 -0.405169813 0.060777662 0 -4.1441086317 -0.3038919619 -1.5492146689 0 -5.0221854413 -1.5097391552 -1.8940231344 0 1.0538381294 -1.0422025404 0.8545277576 0 0.4264325777 -0.1652272746 -1.2755089827 0 2.2823065917 -1.4500984851 0.3414581954 0 1.6454829356 -0.5554540431 -1.8179581605 0 -0.6966774866 3.199517173 -0.1758123229 0 2.5600630232 -1.1995253589 -0.9958003044 0 1.3649899525 3.4373186296 0.1464325767 0 -2.2838919789 -1.3943868439 -1.3896603478 0 -4.0032926968 -0.8487094431 1.0791416684 0 -3.1953411586 -2.3774569338 0.6147349873 0 -0.584147276 1.0834254743 2.4096669734 0 -2.0858988487 1.7311349113 1.717142447 0 -3.8361630595 0.2099421357 -2.4645884789 0 -4.7028772961 0.4142714418 -0.9404279199 0 -5.3828886368 -2.012151551 -0.9916585096 0 -5.8944913816 -1.1961407305 -2.4723472617 0 -4.4691274513 -2.2424451249 -2.4894671532 0 -0.2901115531 0.3447597505 -1.9046634972 0 3.0052125893 -1.9432317375 0.9765413943 0 1.8749598383 -0.3571707039 -2.856534354 0 -1.7142711102 3.2570389258 -0.5261395056 0 2.3802576031 3.7906842424 0.0559089918 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF9/op #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 etaconazole_RS CONF9 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 35 35 16 16 14 14 14 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 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 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 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 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 589 A 568 A 568 910 589 85 85 2027.3424636133 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441231579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383918 0.000000 4.590514 6.701028 0.000000 3.039597 6.798259 2.271873 0.000000 4.274688 6.526155 2.939941 3.703080 0.000000 4.173725 5.892601 4.048807 4.538897 1.363703 0.000000 6.157766 6.826590 4.217574 5.656453 2.193464 2.261260 0.000000 3.208138 6.096440 1.412042 1.428150 2.478849 3.352878 4.281148 0.000000 5.039671 7.135959 1.449364 2.337858 4.349953 5.406146 5.630999 2.296941 0.000000 4.391337 7.592604 2.292507 1.446222 4.634628 5.653153 6.352608 2.333915 1.523239 0.000000 3.469586 6.804595 2.382686 2.408506 1.454728 2.461468 3.603862 1.539979 3.564195 3.446947 0.000000 2.776651 4.561215 2.431749 2.448040 2.929115 3.228501 4.357513 1.537235 3.124899 3.379181 2.553068 0.000000 6.522221 8.378151 2.421808 3.678647 5.250437 6.435772 6.208596 3.617398 1.515381 2.577642 4.612015 4.533501 0.000000 7.341160 9.142796 3.790436 4.505716 6.691185 7.839059 7.714575 4.793089 2.522798 3.144125 5.920942 5.585971 1.531006 0.000000 1.765920 4.011555 3.751399 3.034201 3.697294 3.574333 5.200048 2.594657 4.293238 4.192032 3.275204 1.399890 5.774230 6.685147 0.000000 4.045327 4.015261 2.737521 3.597808 3.394252 3.600882 4.107092 2.526514 3.404710 4.170387 3.497570 1.398081 4.580828 5.646035 2.387421 0.000000 2.683020 2.719694 4.864288 4.371106 4.664039 4.229908 5.764637 3.874719 5.353769 5.414177 4.531908 2.442368 6.796120 7.639145 1.392392 2.776643 0.000000 4.543402 2.729647 4.120916 4.785583 4.421110 4.249401 4.782716 3.828224 4.661646 5.397980 4.695428 2.442019 5.801282 6.736041 2.780135 1.390184 2.422604 0.000000 5.521023 7.028126 3.095275 4.541436 1.344620 2.210842 1.326570 3.231920 4.531494 5.162661 2.518292 3.697677 5.103420 6.621130 4.702988 3.713787 5.546246 4.720399 0.000000 3.984114 1.762063 4.989064 5.075324 4.950373 4.516041 5.564354 4.334541 5.484098 5.904390 5.099156 2.799175 6.786335 7.641566 2.391062 2.387549 1.388595 1.388246 5.534466 0.000000 5.395618 6.103120 4.618510 5.579735 2.095532 1.320417 1.362958 4.258952 6.023343 6.534783 3.491421 4.048561 6.871830 8.332638 4.545803 3.985115 4.976580 4.458670 2.100206 4.922725 0.000000 5.022918 6.412097 2.078732 2.789935 4.808760 5.676100 5.948930 2.689783 1.096381 2.164024 4.150706 2.954720 2.162185 2.786743 4.037432 2.978208 4.883651 4.040697 5.009654 4.863846 6.246543 0.000000 5.055110 8.608245 2.775786 2.080816 4.913862 6.055027 6.651995 2.950662 2.174910 1.094098 3.671160 4.243903 2.687920 3.211668 5.065813 5.063002 6.357248 6.355144 5.375570 6.892466 6.932420 3.057628 0.000000 4.567639 7.683218 3.229514 2.069086 5.574062 6.483208 7.303124 3.153994 2.197547 1.089497 4.368056 3.873991 3.143646 3.222447 4.460485 4.645883 5.562311 5.715879 6.162055 6.091471 7.404562 2.411383 1.790399 0.000000 2.802008 6.808586 3.323011 2.631232 2.068383 2.558140 4.239702 2.171046 4.338016 3.917758 1.086314 2.862041 5.501883 6.703912 3.101572 4.020066 4.348884 5.052721 3.342934 5.166733 3.802917 4.843921 4.146565 4.692315 0.000000 4.305788 7.849485 2.531458 2.662368 2.085941 3.280019 4.007602 2.142462 3.594177 3.383613 1.089170 3.471816 4.364247 5.671469 4.277085 4.343266 5.576197 5.625712 2.769361 6.126483 4.157743 4.411384 3.277048 4.396213 1.776056 0.000000 7.022431 8.219300 2.643921 4.388838 5.290778 6.423713 5.861160 3.999192 2.130200 3.487817 4.944343 4.710793 1.093968 2.165525 6.041234 4.441214 6.932915 5.572468 4.902288 6.712350 6.654726 2.477678 3.702256 4.072778 5.924268 4.781666 0.000000 6.763125 9.097266 2.630579 3.813154 5.125870 6.416663 6.133099 3.783394 2.133024 2.789467 4.450597 4.967009 1.094807 2.170972 6.203463 5.172806 7.342472 6.481675 4.938812 7.440276 6.865792 3.053612 2.482579 3.533404 5.351153 3.955425 1.765222 0.000000 7.168445 9.525990 4.133184 4.302293 6.954653 8.109884 8.229571 4.902353 2.810706 2.857885 5.988437 5.802738 2.182566 1.093978 6.766140 6.102451 7.800533 7.225147 7.056038 7.984414 8.747905 3.184936 2.746834 2.738487 6.646768 5.676261 3.082139 2.520430 0.000000 8.385137 10.056310 4.586731 5.497792 7.407924 8.605401 8.254656 5.709172 3.470058 4.140283 6.724972 6.548929 2.170742 1.092575 7.705263 6.515312 8.651128 7.595388 7.184229 8.582523 9.001501 3.774644 4.038615 4.267434 7.565067 6.373864 2.492758 2.521933 1.766366 0.000000 7.362778 8.641904 4.114824 4.777763 7.051627 8.085236 8.012331 5.033436 2.774070 3.503785 6.334406 5.539796 2.178922 1.094205 6.567041 5.454818 7.363682 6.378505 7.014223 7.261421 8.558306 2.589215 3.859335 3.358099 7.082090 6.258169 2.532877 3.084202 1.769583 1.768250 0.000000 4.911205 4.865848 2.321256 3.841453 3.415507 3.893351 3.819703 2.684717 3.027723 4.121283 3.627275 2.138195 3.924333 5.082500 3.367937 1.081368 3.857968 2.136452 3.362122 3.366652 4.063284 2.695370 4.910721 4.711496 4.386973 4.273683 3.592516 4.517420 5.685507 5.840010 4.949727 0.000000 2.788462 2.862653 5.840501 5.065637 5.463478 4.890525 6.611249 4.745714 6.283753 6.174466 5.281316 3.418648 7.757556 8.536227 2.152813 3.857867 1.081251 3.403530 6.440479 2.154388 5.685924 5.820203 7.094198 6.226261 4.908972 6.322094 7.954995 8.285363 8.616194 9.573803 8.244301 4.939171 0.000000 5.625003 2.879269 4.718554 5.692228 5.093976 4.922135 5.034616 4.679093 5.214033 6.149473 5.530219 3.419001 6.159635 7.058715 3.862058 2.152839 3.404053 1.081950 5.142919 2.154358 4.865802 4.530296 7.091192 6.468324 5.987938 6.400620 5.752579 6.894529 7.674183 7.824055 6.628457 2.467042 4.299480 0.000000 6.094170 7.738203 2.821781 4.559366 2.130480 3.237079 2.152823 3.370481 4.151508 4.892628 2.841994 4.125686 4.430691 5.961172 5.296428 4.105615 6.235584 5.243267 1.077745 6.192857 3.157009 4.765071 4.967265 5.936557 3.823707 2.738394 4.188652 4.145447 6.437378 6.410365 6.456641 3.522773 7.181531 5.601413 0.000000 5.936830 6.011375 5.616785 6.502746 3.135941 2.099149 2.154217 5.201569 6.990396 7.510291 4.478885 4.778940 7.868248 9.310901 5.074837 4.608616 5.249470 4.789592 3.141767 5.103001 1.078810 7.122424 7.957430 8.333400 4.653721 5.191146 7.603848 7.909719 9.748679 9.986590 9.475846 4.780074 5.840884 5.093364 4.169979 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087843 0.1979740 0.1712844 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= 568 RedAO= T EigKep= 2.19D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.92D-07 NBFU= 565 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= 584 584 584 584 584 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.93670404667 -1777.93670405 1 1.772221447585e+03 -8.240093344766e+03 2.662630453947e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246018410 LenY= 4245670900 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 5.0115 247.40 0.0019 0.000 83 86 0.15286 84 86 -0.40239 85 86 -0.10325 85 87 0.54204 -1777.75253564 2 Singlet-A 5.4763 226.40 0.0867 0.000 83 86 0.36280 84 87 0.22065 85 86 0.54094 3 Singlet-A 5.5236 224.46 0.0406 0.000 82 86 0.11884 83 86 0.51810 84 86 0.28324 84 87 -0.19065 85 86 -0.30689 4 Singlet-A 5.6258 220.39 0.0076 0.000 83 87 0.62166 84 87 0.30730 5 Singlet-A 5.7457 215.79 0.0022 0.000 85 88 0.34039 85 89 0.60156 6 Singlet-A 5.9535 208.26 0.1742 0.000 81 86 -0.10368 82 86 0.49484 82 87 -0.11618 83 86 -0.19789 83 87 -0.13095 84 86 0.25266 84 87 0.16127 85 87 0.23725 7 Singlet-A 5.9966 206.76 0.0145 0.000 85 88 0.60077 85 89 -0.34170 8 Singlet-A 6.0112 206.26 0.0944 0.000 82 86 0.27743 82 87 0.36010 83 87 -0.15795 84 86 -0.23454 84 87 0.27487 84 88 -0.12134 84 89 -0.15533 85 86 -0.12153 85 87 -0.21939 9 Singlet-A 6.0191 205.98 0.0193 0.000 82 87 0.15152 83 89 -0.19206 84 87 0.11969 84 88 0.27579 84 89 0.53262 10 Singlet-A 6.1018 203.19 0.1802 0.000 81 86 0.46119 82 86 0.30544 82 87 -0.16744 83 87 0.15503 83 88 -0.11027 84 86 -0.16657 84 87 -0.21174 85 86 0.10841 85 87 -0.11722 PT37330.200S Sat Aug 28 00:28:52 2021 GINC-BELVIS12 PAULAPLA 28-Aug-2021 0 Electronic spectrum etaconazole_RS CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.936704 RMSD=3.838e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.7995469242 -1.34746827 2.5751740383 0 4.1152876118 -1.7058015903 -1.6514126961 0 -2.1144055371 0.4642529458 -0.474312854 0 -1.9387971966 -0.8994458708 1.3342483659 0 -0.3173790596 2.3913277857 0.8296556607 0 1.023150362 2.5271878987 1.0399135859 0 0.3407500524 3.8899990017 -0.6305273708 0 -1.2559412141 0.1096616931 0.5892506424 0 -2.8985330325 -0.7132564857 -0.7893852879 0 -3.1232274124 -1.2904209979 0.6022501254 0 -1.0918545624 1.3500519718 1.4870497228 0 0.0926709954 -0.405169813 0.060777662 0 -4.1441086317 -0.3038919619 -1.5492146689 0 -5.0221854413 -1.5097391552 -1.8940231344 0 1.0538381294 -1.0422025404 0.8545277576 0 0.4264325777 -0.1652272746 -1.2755089827 0 2.2823065917 -1.4500984851 0.3414581954 0 1.6454829356 -0.5554540431 -1.8179581605 0 -0.6966774866 3.199517173 -0.1758123229 0 2.5600630232 -1.1995253589 -0.9958003044 0 1.3649899525 3.4373186296 0.1464325767 0 -2.2838919789 -1.3943868439 -1.3896603478 0 -4.0032926968 -0.8487094431 1.0791416684 0 -3.1953411586 -2.3774569338 0.6147349873 0 -0.584147276 1.0834254743 2.4096669734 0 -2.0858988487 1.7311349113 1.717142447 0 -3.8361630595 0.2099421357 -2.4645884789 0 -4.7028772961 0.4142714418 -0.9404279199 0 -5.3828886368 -2.012151551 -0.9916585096 0 -5.8944913816 -1.1961407305 -2.4723472617 0 -4.4691274513 -2.2424451249 -2.4894671532 0 -0.2901115531 0.3447597505 -1.9046634972 0 3.0052125893 -1.9432317375 0.9765413943 0 1.8749598383 -0.3571707039 -2.856534354 0 -1.7142711102 3.2570389258 -0.5261395056 0 2.3802576031 3.7906842424 0.0559089918 Gaussian 16 28-Aug-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 102 C1[X(C14H15Cl2N3O2)] 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF9/op #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 etaconazole_RS CONF9 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 35 35 16 16 14 14 14 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 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 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 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 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 1096 A 970 A 970 1417 1096 85 85 2027.3424636133 36 36 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0441231579 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.383918 0.000000 4.590514 6.701028 0.000000 3.039597 6.798259 2.271873 0.000000 4.274688 6.526155 2.939941 3.703080 0.000000 4.173725 5.892601 4.048807 4.538897 1.363703 0.000000 6.157766 6.826590 4.217574 5.656453 2.193464 2.261260 0.000000 3.208138 6.096440 1.412042 1.428150 2.478849 3.352878 4.281148 0.000000 5.039671 7.135959 1.449364 2.337858 4.349953 5.406146 5.630999 2.296941 0.000000 4.391337 7.592604 2.292507 1.446222 4.634628 5.653153 6.352608 2.333915 1.523239 0.000000 3.469586 6.804595 2.382686 2.408506 1.454728 2.461468 3.603862 1.539979 3.564195 3.446947 0.000000 2.776651 4.561215 2.431749 2.448040 2.929115 3.228501 4.357513 1.537235 3.124899 3.379181 2.553068 0.000000 6.522221 8.378151 2.421808 3.678647 5.250437 6.435772 6.208596 3.617398 1.515381 2.577642 4.612015 4.533501 0.000000 7.341160 9.142796 3.790436 4.505716 6.691185 7.839059 7.714575 4.793089 2.522798 3.144125 5.920942 5.585971 1.531006 0.000000 1.765920 4.011555 3.751399 3.034201 3.697294 3.574333 5.200048 2.594657 4.293238 4.192032 3.275204 1.399890 5.774230 6.685147 0.000000 4.045327 4.015261 2.737521 3.597808 3.394252 3.600882 4.107092 2.526514 3.404710 4.170387 3.497570 1.398081 4.580828 5.646035 2.387421 0.000000 2.683020 2.719694 4.864288 4.371106 4.664039 4.229908 5.764637 3.874719 5.353769 5.414177 4.531908 2.442368 6.796120 7.639145 1.392392 2.776643 0.000000 4.543402 2.729647 4.120916 4.785583 4.421110 4.249401 4.782716 3.828224 4.661646 5.397980 4.695428 2.442019 5.801282 6.736041 2.780135 1.390184 2.422604 0.000000 5.521023 7.028126 3.095275 4.541436 1.344620 2.210842 1.326570 3.231920 4.531494 5.162661 2.518292 3.697677 5.103420 6.621130 4.702988 3.713787 5.546246 4.720399 0.000000 3.984114 1.762063 4.989064 5.075324 4.950373 4.516041 5.564354 4.334541 5.484098 5.904390 5.099156 2.799175 6.786335 7.641566 2.391062 2.387549 1.388595 1.388246 5.534466 0.000000 5.395618 6.103120 4.618510 5.579735 2.095532 1.320417 1.362958 4.258952 6.023343 6.534783 3.491421 4.048561 6.871830 8.332638 4.545803 3.985115 4.976580 4.458670 2.100206 4.922725 0.000000 5.022918 6.412097 2.078732 2.789935 4.808760 5.676100 5.948930 2.689783 1.096381 2.164024 4.150706 2.954720 2.162185 2.786743 4.037432 2.978208 4.883651 4.040697 5.009654 4.863846 6.246543 0.000000 5.055110 8.608245 2.775786 2.080816 4.913862 6.055027 6.651995 2.950662 2.174910 1.094098 3.671160 4.243903 2.687920 3.211668 5.065813 5.063002 6.357248 6.355144 5.375570 6.892466 6.932420 3.057628 0.000000 4.567639 7.683218 3.229514 2.069086 5.574062 6.483208 7.303124 3.153994 2.197547 1.089497 4.368056 3.873991 3.143646 3.222447 4.460485 4.645883 5.562311 5.715879 6.162055 6.091471 7.404562 2.411383 1.790399 0.000000 2.802008 6.808586 3.323011 2.631232 2.068383 2.558140 4.239702 2.171046 4.338016 3.917758 1.086314 2.862041 5.501883 6.703912 3.101572 4.020066 4.348884 5.052721 3.342934 5.166733 3.802917 4.843921 4.146565 4.692315 0.000000 4.305788 7.849485 2.531458 2.662368 2.085941 3.280019 4.007602 2.142462 3.594177 3.383613 1.089170 3.471816 4.364247 5.671469 4.277085 4.343266 5.576197 5.625712 2.769361 6.126483 4.157743 4.411384 3.277048 4.396213 1.776056 0.000000 7.022431 8.219300 2.643921 4.388838 5.290778 6.423713 5.861160 3.999192 2.130200 3.487817 4.944343 4.710793 1.093968 2.165525 6.041234 4.441214 6.932915 5.572468 4.902288 6.712350 6.654726 2.477678 3.702256 4.072778 5.924268 4.781666 0.000000 6.763125 9.097266 2.630579 3.813154 5.125870 6.416663 6.133099 3.783394 2.133024 2.789467 4.450597 4.967009 1.094807 2.170972 6.203463 5.172806 7.342472 6.481675 4.938812 7.440276 6.865792 3.053612 2.482579 3.533404 5.351153 3.955425 1.765222 0.000000 7.168445 9.525990 4.133184 4.302293 6.954653 8.109884 8.229571 4.902353 2.810706 2.857885 5.988437 5.802738 2.182566 1.093978 6.766140 6.102451 7.800533 7.225147 7.056038 7.984414 8.747905 3.184936 2.746834 2.738487 6.646768 5.676261 3.082139 2.520430 0.000000 8.385137 10.056310 4.586731 5.497792 7.407924 8.605401 8.254656 5.709172 3.470058 4.140283 6.724972 6.548929 2.170742 1.092575 7.705263 6.515312 8.651128 7.595388 7.184229 8.582523 9.001501 3.774644 4.038615 4.267434 7.565067 6.373864 2.492758 2.521933 1.766366 0.000000 7.362778 8.641904 4.114824 4.777763 7.051627 8.085236 8.012331 5.033436 2.774070 3.503785 6.334406 5.539796 2.178922 1.094205 6.567041 5.454818 7.363682 6.378505 7.014223 7.261421 8.558306 2.589215 3.859335 3.358099 7.082090 6.258169 2.532877 3.084202 1.769583 1.768250 0.000000 4.911205 4.865848 2.321256 3.841453 3.415507 3.893351 3.819703 2.684717 3.027723 4.121283 3.627275 2.138195 3.924333 5.082500 3.367937 1.081368 3.857968 2.136452 3.362122 3.366652 4.063284 2.695370 4.910721 4.711496 4.386973 4.273683 3.592516 4.517420 5.685507 5.840010 4.949727 0.000000 2.788462 2.862653 5.840501 5.065637 5.463478 4.890525 6.611249 4.745714 6.283753 6.174466 5.281316 3.418648 7.757556 8.536227 2.152813 3.857867 1.081251 3.403530 6.440479 2.154388 5.685924 5.820203 7.094198 6.226261 4.908972 6.322094 7.954995 8.285363 8.616194 9.573803 8.244301 4.939171 0.000000 5.625003 2.879269 4.718554 5.692228 5.093976 4.922135 5.034616 4.679093 5.214033 6.149473 5.530219 3.419001 6.159635 7.058715 3.862058 2.152839 3.404053 1.081950 5.142919 2.154358 4.865802 4.530296 7.091192 6.468324 5.987938 6.400620 5.752579 6.894529 7.674183 7.824055 6.628457 2.467042 4.299480 0.000000 6.094170 7.738203 2.821781 4.559366 2.130480 3.237079 2.152823 3.370481 4.151508 4.892628 2.841994 4.125686 4.430691 5.961172 5.296428 4.105615 6.235584 5.243267 1.077745 6.192857 3.157009 4.765071 4.967265 5.936557 3.823707 2.738394 4.188652 4.145447 6.437378 6.410365 6.456641 3.522773 7.181531 5.601413 0.000000 5.936830 6.011375 5.616785 6.502746 3.135941 2.099149 2.154217 5.201569 6.990396 7.510291 4.478885 4.778940 7.868248 9.310901 5.074837 4.608616 5.249470 4.789592 3.141767 5.103001 1.078810 7.122424 7.957430 8.333400 4.653721 5.191146 7.603848 7.909719 9.748679 9.986590 9.475846 4.780074 5.840884 5.093364 4.169979 0.000000 C14H15Cl2N3O2 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 0 313.0746999999998 AuxInfo=1/0/N:14,13,18,16,17,10,11,21,19,20,9,12,15,8,2,1,7,6,5,4,3/CRV:3.3,4.3,5.3,8.3,9.3,10.3,12.3,13.3,17.2,18.2/rA:36ClClOONN2N2CCCCC3CCC3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s5s8;s8;s9;s13;s1s12;s12;s15;s16;s5s7;s2s17s18;s6s7;s9;s10;s10;s11;s11;s13;s13;s14;s14;s14;s16;s17;s18;s19;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3087843 0.1979740 0.1712844 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= 970 RedAO= T EigKep= 1.02D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 5.71D-07 NBFU= 967 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= 1087 1087 1087 1087 1087 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94079109550 -1778.00466367171 -0.063872576202 -1778.00460378006 0.000059891651 -1778.00511634304 -0.000512562984 -1778.00515131356 -0.000034970516 -1778.00515532196 -0.000004008402 -1778.00515584772 -0.000000525757 -1778.00515588705 -0.000000039334 -1778.00515589230 -0.000000005254 -1778.00515589246 -0.000000000154 -1778.00515589240 0.000000000055 -1778.00515589268 -0.000000000274 -1778.00515589 12 1.771909492541e+03 -8.240203077022e+03 2.662983689400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4244294130 LenY= 4243091818 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. PT34485S Sat Aug 28 00:52:54 2021 GINC-BELVIS12 PAULAPLA 28-Aug-2021 0 Single Point etaconazole_RS CONF9 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.0051559 RMSD=6.879e-09 Dipole=-2.6471889,-1.0235522,-0.6960405 Quadrupole=10.2913333,-9.8300716,-0.4612617,0.304974,1.7448634,4.7773911 PG=C01 [X(C14H15Cl2N3O2)] 0 0.7995469242 -1.34746827 2.5751740383 0 4.1152876118 -1.7058015903 -1.6514126961 0 -2.1144055371 0.4642529458 -0.474312854 0 -1.9387971966 -0.8994458708 1.3342483659 0 -0.3173790596 2.3913277857 0.8296556607 0 1.023150362 2.5271878987 1.0399135859 0 0.3407500524 3.8899990017 -0.6305273708 0 -1.2559412141 0.1096616931 0.5892506424 0 -2.8985330325 -0.7132564857 -0.7893852879 0 -3.1232274124 -1.2904209979 0.6022501254 0 -1.0918545624 1.3500519718 1.4870497228 0 0.0926709954 -0.405169813 0.060777662 0 -4.1441086317 -0.3038919619 -1.5492146689 0 -5.0221854413 -1.5097391552 -1.8940231344 0 1.0538381294 -1.0422025404 0.8545277576 0 0.4264325777 -0.1652272746 -1.2755089827 0 2.2823065917 -1.4500984851 0.3414581954 0 1.6454829356 -0.5554540431 -1.8179581605 0 -0.6966774866 3.199517173 -0.1758123229 0 2.5600630232 -1.1995253589 -0.9958003044 0 1.3649899525 3.4373186296 0.1464325767 0 -2.2838919789 -1.3943868439 -1.3896603478 0 -4.0032926968 -0.8487094431 1.0791416684 0 -3.1953411586 -2.3774569338 0.6147349873 0 -0.584147276 1.0834254743 2.4096669734 0 -2.0858988487 1.7311349113 1.717142447 0 -3.8361630595 0.2099421357 -2.4645884789 0 -4.7028772961 0.4142714418 -0.9404279199 0 -5.3828886368 -2.012151551 -0.9916585096 0 -5.8944913816 -1.1961407305 -2.4723472617 0 -4.4691274513 -2.2424451249 -2.4894671532 0 -0.2901115531 0.3447597505 -1.9046634972 0 3.0052125893 -1.9432317375 0.9765413943 0 1.8749598383 -0.3571707039 -2.856534354 0 -1.7142711102 3.2570389258 -0.5261395056 0 2.3802576031 3.7906842424 0.0559089918