Gaussian 16 GINC-BELVIS12 PAULAPLA Optimization etaconazole_RS CONF74 water EM64L-G16RevC.01 28-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-2615349/Gau-7933.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2615349/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RS/water/CONF74/opt- #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 CONF74 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 1.7327 1.7275 1.3954 1.4303 1.3964 1.4172 1.3344 1.4381 1.3334 1.3067 1.3086 1.3456 1.5354 1.5311 1.5344 1.5155 1.0955 1.0899 1.0941 1.0882 1.0893 1.3934 1.3916 1.5198 1.0941 1.0929 1.0915 1.0903 1.0898 1.3865 1.3845 1.0801 1.3836 1.081 1.3828 1.0808 1.0785 1.0782 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 108.6883 105.6022 122.1057 109.6753 127.3116 102.1921 101.7782 105.4625 109.3493 110.2322 107.9235 111.9331 111.7126 103.0717 109.6813 109.4396 114.0938 110.6371 109.6818 103.8197 108.5623 111.0511 113.2071 111.7162 108.4119 111.9324 107.6639 109.7073 110.2026 109.5053 107.7248 123.3183 119.6031 117.0323 113.4092 109.345 107.2971 110.4066 109.616 106.4912 111.3118 110.8022 111.8961 107.4898 107.7723 107.3624 121.6563 116.2711 122.0529 122.2536 119.4877 118.2587 118.8465 120.3561 120.7968 118.8044 120.138 121.0576 110.6757 122.9852 126.316 119.1425 119.8619 120.9945 115.6578 121.4449 122.8913 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -28.6535 -144.4742 92.3432 8.6438 130.5239 -109.108 37.8327 154.6261 -82.048 -31.4379 -152.1468 88.7586 -170.9212 -1.0858 70.7373 -168.0022 -51.0366 -97.203 24.0575 141.023 1.5626 179.9152 170.7293 -10.9181 0.3054 -178.8283 -1.2562 -179.5412 0.5853 179.7052 -83.3358 156.881 38.5541 162.4241 42.6409 -75.686 38.9643 -80.8189 160.8542 -166.5869 15.9634 -49.54 133.0103 71.6206 -105.8291 13.8521 131.3783 -105.8928 -105.0017 12.5245 135.2535 130.7587 -111.7151 11.0139 59.6805 -64.0083 -179.1231 174.7097 51.0209 -64.0939 -60.5403 175.7709 60.6561 -0.5862 -178.9126 176.9245 -1.4019 178.8802 -1.1609 1.2726 -178.7685 57.7044 177.2623 -62.9535 -179.1889 -59.631 60.1532 -62.1801 57.3779 177.162 -177.8154 1.9162 0.5959 -179.6725 -0.3385 179.6461 179.7022 -0.3132 -179.9659 0.4064 0.3037 -179.324 179.8428 -0.5322 -0.1417 179.4834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2069.0465979906 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= 1.84D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 8.22D-07 NBFU= 565 Berny optimization. local minimum Step number 25 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00060 0.00269 0.00494 0.00552 0.00768 0.00990 0.01458 0.01553 0.01682 0.02188 0.02274 0.02282 0.02295 0.02304 0.02309 0.02320 0.02683 0.02701 0.03646 0.03810 0.04058 0.04594 0.04807 0.04935 0.05196 0.05570 0.05601 0.05636 0.05673 0.06131 0.06407 0.07163 0.07761 0.08478 0.09259 0.09609 0.10940 0.11209 0.11965 0.12295 0.13647 0.15391 0.15744 0.15930 0.15989 0.16001 0.16003 0.16010 0.16027 0.16109 0.16396 0.19951 0.21379 0.21901 0.21947 0.22438 0.23196 0.24447 0.24595 0.25028 0.25343 0.26205 0.27174 0.28515 0.29163 0.30131 0.30651 0.30915 0.32580 0.34002 0.34188 0.34331 0.34372 0.34501 0.34648 0.34781 0.34805 0.34875 0.35067 0.35238 0.35880 0.35897 0.36013 0.36181 0.36294 0.36517 0.37669 0.39753 0.41327 0.42134 0.43981 0.44527 0.46108 0.48020 0.48173 0.49275 0.50515 0.52368 0.53872 0.57665 0.60940 0.64986 -4.51959467e-10 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 3.33661 3.32849 2.66829 2.74970 2.67524 2.72573 2.57575 2.74526 2.54192 2.49582 2.50551 2.57575 2.90666 2.91179 2.91868 2.86921 2.06796 2.05859 2.06529 2.05533 2.05621 2.64704 2.64248 2.88897 2.07023 2.06992 2.06873 2.06588 2.06569 2.63152 2.62672 2.04348 2.62408 2.04347 2.62339 2.04462 2.03822 2.03849 1.87683 1.84687 2.13319 1.91052 2.23248 1.79026 1.79113 1.83061 1.89733 1.93559 1.87241 1.96137 1.96046 1.79990 1.90633 1.88906 2.00648 1.92848 1.92649 1.82525 1.87624 1.91812 1.97334 1.94891 1.91811 1.96427 1.88728 1.90223 1.91143 1.89096 1.90714 2.16270 2.07553 2.04344 1.97284 1.89211 1.87176 1.93268 1.92089 1.86969 1.93542 1.93501 1.94062 1.88389 1.88377 1.88292 2.13370 2.02005 2.12927 2.13561 2.06949 2.07808 2.07017 2.10340 2.10960 2.06722 2.10521 2.11075 1.92720 2.14145 2.21450 2.07438 2.08825 2.12054 2.00552 2.12434 2.15329 -0.61013 -2.60837 1.51127 0.31115 2.45270 -1.73239 0.66505 2.68066 -1.43936 -0.45602 -2.55787 1.63818 -3.03890 -0.01487 1.47530 -2.69424 -0.62283 -1.52566 0.58799 2.65941 0.01697 -3.13315 3.03246 -0.11767 0.00843 -3.12541 -0.01093 3.13964 0.00126 3.13496 -1.22634 2.95706 0.87827 3.08605 0.98627 -1.09252 0.92234 -1.17745 3.02695 -2.93239 0.27025 -0.88964 2.31300 1.22375 -1.85679 0.08929 2.12512 -1.98416 -1.98387 0.05196 2.22586 2.10478 -2.14257 0.03133 1.08339 -1.06617 -3.07954 3.09606 0.94650 -1.06687 -0.99157 -3.14113 1.12869 0.02155 -3.09940 3.10313 -0.01782 3.09970 -0.03809 0.01500 -3.12278 1.01843 3.11090 -1.07760 -3.13783 -1.04536 1.04933 -1.07387 1.01860 3.11329 -3.11266 0.02269 0.00955 -3.13828 -0.00395 3.14091 3.13381 -0.00451 3.13874 0.00234 0.00341 -3.13299 -3.14143 -0.00507 -0.00313 3.13324 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -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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-0.00589 -0.00319 -0.00382 -0.00361 0.00030 0.00017 -0.00175 -0.00188 0.00008 -0.00001 -0.00023 -0.00009 0.00009 0.00019 -0.00406 -0.00356 -0.00356 -0.00393 -0.00343 -0.00344 -0.00405 -0.00355 -0.00355 0.00177 0.00267 0.00176 0.00266 0.00171 0.00261 -0.00741 -0.00745 -0.00764 -0.00758 -0.00762 -0.00781 -0.00743 -0.00747 -0.00766 0.00123 0.00114 0.00120 0.00130 0.00122 0.00127 0.00107 0.00098 0.00104 -0.00009 0.00035 -0.00098 -0.00054 -0.00041 -0.00045 0.00042 0.00038 0.00011 0.00011 0.00012 0.00015 0.00015 0.00016 0.00014 0.00014 0.00015 0.00064 0.00053 0.00023 0.00012 -0.00001 -0.00003 0.00004 0.00001 0.00016 0.00021 0.00027 0.00033 -0.00027 -0.00032 -0.00025 -0.00030 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00003 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 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 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00004 -0.00003 -0.00003 0.00012 0.00012 0.00012 -0.00006 -0.00008 -0.00008 0.00013 0.00014 0.00014 0.00004 0.00002 -0.00008 -0.00008 -0.00007 -0.00006 -0.00006 -0.00005 -0.00001 -0.00001 -0.00003 -0.00003 -0.00002 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00011 -0.00012 -0.00011 -0.00009 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 0.00003 0.00005 0.00003 0.00006 0.00002 0.00005 -0.00015 -0.00015 -0.00017 -0.00016 -0.00016 -0.00017 -0.00015 -0.00015 -0.00016 0.00002 0.00002 0.00002 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 3.33660 3.32848 2.66829 2.74969 2.67524 2.72573 2.57574 2.74526 2.54193 2.49582 2.50551 2.57575 2.90667 2.91180 2.91869 2.86921 2.06796 2.05859 2.06529 2.05533 2.05621 2.64704 2.64248 2.88896 2.07023 2.06992 2.06873 2.06588 2.06569 2.63153 2.62672 2.04348 2.62408 2.04347 2.62339 2.04462 2.03822 2.03849 1.87683 1.84689 2.13317 1.91053 2.23248 1.79026 1.79114 1.83061 1.89732 1.93560 1.87240 1.96138 1.96046 1.79989 1.90633 1.88907 2.00648 1.92847 1.92649 1.82526 1.87623 1.91813 1.97333 1.94891 1.91811 1.96426 1.88729 1.90223 1.91143 1.89095 1.90714 2.16270 2.07553 2.04343 1.97284 1.89211 1.87176 1.93269 1.92089 1.86969 1.93542 1.93501 1.94062 1.88389 1.88377 1.88292 2.13370 2.02005 2.12926 2.13561 2.06949 2.07808 2.07017 2.10339 2.10960 2.06722 2.10521 2.11075 1.92719 2.14146 2.21450 2.07439 2.08825 2.12054 2.00553 2.12434 2.15329 -0.61017 -2.60839 1.51124 0.31127 2.45281 -1.73227 0.66499 2.68058 -1.43944 -0.45589 -2.55773 1.63832 -3.03886 -0.01486 1.47522 -2.69432 -0.62290 -1.52572 0.58793 2.65936 0.01696 -3.13316 3.03243 -0.11770 0.00841 -3.12541 -0.01093 3.13964 0.00128 3.13495 -1.22645 2.95694 0.87816 3.08596 0.98617 -1.09262 0.92224 -1.17755 3.02685 -2.93236 0.27030 -0.88961 2.31305 1.22378 -1.85674 0.08914 2.12497 -1.98433 -1.98403 0.05180 2.22569 2.10463 -2.14272 0.03117 1.08342 -1.06615 -3.07952 3.09608 0.94651 -1.06685 -0.99156 -3.14112 1.12870 0.02155 -3.09939 3.10311 -0.01783 3.09969 -0.03810 0.01501 -3.12277 1.01844 3.11091 -1.07759 -3.13781 -1.04535 1.04934 -1.07386 1.01861 3.11330 -3.11265 0.02270 0.00956 -3.13828 -0.00396 3.14091 3.13381 -0.00451 3.13874 0.00234 0.00341 -3.13299 -3.14144 -0.00508 -0.00313 3.13323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000001 0.000495 0.000125 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.067983e-10 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 1.7657 1.7614 1.412 1.4551 1.4157 1.4424 1.363 1.4527 1.3451 1.3207 1.3259 1.363 1.5381 1.5409 1.5445 1.5183 1.0943 1.0894 1.0929 1.0876 1.0881 1.4008 1.3983 1.5288 1.0955 1.0954 1.0947 1.0932 1.0931 1.3925 1.39 1.0814 1.3886 1.0814 1.3882 1.082 1.0786 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 107.5345 105.8177 122.2226 109.4646 127.9119 102.5743 102.6243 104.8863 108.709 110.9009 107.2809 112.3782 112.3261 103.1265 109.2245 108.2353 114.9628 110.4935 110.3799 104.5788 107.5003 109.9004 113.064 111.6643 109.8999 112.5442 108.1334 108.9898 109.5167 108.3437 109.2709 123.9137 118.919 117.0802 113.0352 108.4097 107.244 110.7346 110.0589 107.1254 110.8913 110.868 111.1893 107.9388 107.9322 107.8834 122.2519 115.7403 121.9981 122.3612 118.5731 119.0654 118.6118 120.5158 120.8714 118.4431 120.6197 120.937 110.4202 122.6962 126.8816 118.8534 119.6478 121.4981 114.9081 121.716 123.3743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -34.9579 -149.4485 86.5893 17.8275 140.5292 -99.2588 38.1046 153.5906 -82.4695 -26.1279 -146.5552 93.8606 -174.1161 -0.8523 84.5282 -154.3689 -35.6853 -87.4138 33.6892 152.3728 0.9726 -179.5163 173.7471 -6.7418 0.483 -179.0729 -0.6261 179.8882 0.0724 179.62 -70.2642 169.4269 50.3213 176.8178 56.509 -62.5967 52.846 -67.4628 173.4315 -168.0134 15.4843 -50.9727 132.5251 70.1159 -106.3863 5.116 121.7605 -113.684 -113.6674 2.9771 127.5325 120.5952 -122.7603 1.7951 62.0739 -61.0869 -176.4445 177.3912 54.2304 -61.1272 -56.8126 -179.9734 64.669 1.2347 -177.5825 177.7963 -1.021 177.5996 -2.1821 0.8594 -178.9223 58.352 178.2413 -61.742 -179.7842 -59.8949 60.1219 -61.528 58.3613 178.3781 -178.3423 1.3003 0.5472 -179.8102 -0.2265 179.9611 179.5541 -0.2583 179.8367 0.1339 0.1954 -179.5074 -179.991 -0.2905 -0.1792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0457948672 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 5.327662 0.000000 4.511249 6.641043 0.000000 2.989220 6.729233 2.221685 0.000000 3.959604 6.314892 3.087245 3.631214 0.000000 5.134683 6.576195 3.161271 4.423057 1.334416 0.000000 4.950371 5.760312 4.907177 5.546168 2.173113 2.245202 0.000000 3.149833 6.051527 1.395376 1.396375 2.464799 3.105963 4.328226 0.000000 4.984490 7.084533 1.430306 2.324130 4.456847 4.585854 6.263394 2.296049 0.000000 4.007738 6.924804 2.322226 1.417211 4.694406 5.221215 6.538799 2.241173 1.534357 0.000000 3.399228 6.763600 2.392566 2.372144 1.438108 2.426662 3.561576 1.535435 3.565162 3.558625 0.000000 2.734555 4.521166 2.401884 2.427206 2.795808 3.382622 3.956572 1.531105 3.120627 2.977230 2.537968 0.000000 6.233679 8.573028 2.408815 3.316794 5.325373 5.313798 7.257968 3.454838 1.515453 2.559164 4.364386 4.543285 0.000000 7.303499 9.053864 2.937246 4.523238 5.622538 5.245539 7.371483 4.260646 2.536985 3.916087 4.967315 5.249085 1.519756 0.000000 1.732699 3.973710 3.709245 3.002909 3.458105 4.315254 4.227398 2.574758 4.271921 3.700562 3.247843 1.393351 5.705621 6.560310 0.000000 3.997317 3.977421 2.725444 3.576083 3.340478 3.412862 4.021211 2.527057 3.410534 3.744832 3.493654 1.391627 4.810027 5.191199 2.374995 0.000000 2.655399 2.688267 4.821695 4.333041 4.417667 5.112126 4.581042 3.853073 5.327355 4.834109 4.506314 2.431904 6.819197 7.583070 1.386462 2.762545 0.000000 4.495122 2.697298 4.101882 4.753456 4.322863 4.364008 4.386618 3.820185 4.655431 4.868957 4.687377 2.431032 6.078732 6.417597 2.764782 1.384501 2.407704 0.000000 3.826659 5.804526 4.227366 4.459697 1.333410 2.181011 1.308553 3.388770 5.534747 5.589931 2.484114 3.205601 6.546740 6.890974 3.389828 3.705263 4.048011 4.317115 0.000000 3.950159 1.727537 4.961476 5.042343 4.772141 5.120583 4.648941 4.324014 5.468835 5.311738 5.088402 2.793661 6.962076 7.504985 2.384891 2.381994 1.383611 1.382808 4.460059 0.000000 5.562383 6.223437 4.298408 5.443537 2.055402 1.306717 1.345626 4.104590 5.693482 6.268707 3.439097 3.964933 6.532983 6.415490 4.647947 3.787876 5.140698 4.364767 2.059580 5.005533 0.000000 5.437656 6.664272 2.070921 3.144831 5.010934 4.988880 6.567825 2.955460 1.095453 2.176940 4.338234 3.299965 2.148220 2.790180 4.447622 3.193480 5.272562 4.253416 5.987361 5.174435 5.960483 0.000000 4.638455 7.916945 3.165682 2.044453 5.523024 6.086936 7.471104 3.148323 2.204561 1.089900 4.254616 4.023597 2.623153 4.129727 4.627079 4.834539 5.774128 5.944294 6.456935 6.334295 7.198617 2.887290 0.000000 3.865755 6.249812 2.978218 2.078366 5.173676 5.717783 6.787094 2.751304 2.189463 1.094142 4.193285 2.912759 3.389282 4.654140 3.399554 3.562524 4.314292 4.446795 5.889061 4.752082 6.621447 2.333546 1.771532 0.000000 2.813193 6.944448 3.299007 2.508410 2.049922 3.283911 3.875786 2.167006 4.273190 3.890211 1.088244 2.956653 5.085989 5.867247 3.209586 4.136025 4.482037 5.193430 2.613479 5.321228 4.089801 5.083929 4.462290 4.452904 0.000000 4.344932 7.776604 2.499978 2.751120 2.076372 2.682359 4.218664 2.158963 3.603862 3.793282 1.089324 3.452032 4.018234 4.505410 4.285877 4.278672 5.565461 5.558045 3.270898 6.089301 3.861460 4.506361 4.303914 4.632537 1.758610 0.000000 6.123970 9.102313 2.688604 3.149833 5.199516 5.333602 7.272527 3.474704 2.142944 2.734924 4.084192 4.804059 1.094123 2.160170 5.874532 5.315952 7.110921 6.649816 6.449449 7.428781 6.614476 3.049876 2.571463 3.750540 4.684445 3.551761 0.000000 6.755475 9.019495 3.332400 3.867510 6.316902 6.356471 8.235345 4.254950 2.115618 2.803310 5.295595 5.214649 1.092875 2.149236 6.274987 5.467535 7.329073 6.641195 7.494026 7.472492 7.550707 2.445201 2.568021 3.452627 5.923929 5.004812 1.752240 0.000000 7.652073 8.749451 3.297352 5.026707 6.055683 5.567946 7.610078 4.662643 2.792830 4.255789 5.546250 5.375361 2.169487 1.091462 6.702296 5.059164 7.571439 6.142752 7.248206 7.313292 6.619484 2.600950 4.583709 4.777536 6.488330 5.244381 3.074285 2.516004 0.000000 8.212866 10.141075 3.939442 5.338220 6.497167 6.106376 8.287525 5.207128 3.478477 4.715705 5.793557 6.288314 2.162241 1.090281 7.577187 6.278669 8.637695 7.507374 7.798582 8.590619 7.296360 3.770134 4.722537 5.502225 6.647617 5.190590 2.504118 2.477440 1.759340 0.000000 7.134249 8.876026 2.675893 4.525075 4.903910 4.386106 6.583034 3.994725 2.840746 4.237958 4.428173 5.015265 2.175486 1.089837 6.366520 4.933792 7.400276 6.191818 6.189757 7.309300 5.551327 3.206303 4.605322 5.028248 5.403811 3.896755 2.523364 3.069197 1.762157 1.756595 0.000000 4.871093 4.818412 2.343941 3.841766 3.477100 3.185775 4.289147 2.708137 3.060770 3.832508 3.646486 2.140832 4.281211 4.392836 3.360636 1.080146 3.842517 2.121232 4.105449 3.353175 3.706486 2.751276 4.882845 3.830606 4.496757 4.200111 4.888752 4.993302 4.177282 5.476370 4.088864 0.000000 2.770464 2.838308 5.793675 5.023708 5.184294 5.991540 5.192565 4.719772 6.251247 5.582685 5.250622 3.407116 7.731680 8.578680 2.146063 3.843481 1.080966 3.389160 4.638468 2.148112 5.937168 6.233017 6.432597 5.008833 5.033763 6.325521 7.962985 8.196581 8.596338 9.618115 8.413671 4.923452 0.000000 5.575756 2.858443 4.700373 5.657085 5.038647 4.823057 4.885372 4.668913 5.204717 5.632440 5.523350 3.403955 6.535521 6.669178 3.845554 2.141891 3.390894 1.080833 5.052077 2.149993 4.702863 4.639215 6.698846 5.207462 6.129510 6.311109 7.214332 7.071455 6.241160 7.742202 6.441114 2.438632 4.287882 0.000000 3.226409 5.806758 4.780287 4.504129 2.122972 3.207315 2.132396 3.694003 5.965748 5.742392 2.809178 3.437799 7.034289 7.565632 3.204466 4.189703 3.830451 4.694786 1.078505 4.529009 3.117209 6.465318 6.546594 5.970709 2.504099 3.680209 6.864457 7.917166 7.963826 8.467979 6.946930 4.781447 4.198798 5.545540 0.000000 6.575862 6.593403 4.964268 6.357227 3.094109 2.083301 2.132868 4.984495 6.318374 7.060579 4.426590 4.793827 7.078487 6.748859 5.536674 4.356767 5.893383 4.782905 3.100434 5.544605 1.078238 6.471709 8.004048 7.394899 5.141240 4.742006 7.243245 8.093711 6.848441 7.594006 5.839563 4.110693 6.707862 4.887595 4.128886 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3440819 0.2029572 0.1831775 0 0 0 0 0 0 0 0 0 0 0 0 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 5.381569 0.000000 4.590075 6.705150 0.000000 3.065727 6.816459 2.241637 0.000000 4.259691 6.556215 2.978151 3.684803 0.000000 5.565260 7.292294 3.163828 4.509874 1.363027 0.000000 5.530039 6.206938 4.709721 5.679128 2.193576 2.262419 0.000000 3.210003 6.100249 1.411999 1.415675 2.487911 3.271690 4.364604 0.000000 5.037227 7.053234 1.455078 2.363790 4.394133 4.606022 6.100728 2.312790 0.000000 4.108338 7.040261 2.350212 1.442395 4.726786 5.311220 6.608947 2.279873 1.544501 0.000000 3.456663 6.811880 2.398522 2.379851 1.452732 2.465745 3.602884 1.538139 3.608629 3.587159 0.000000 2.778366 4.561283 2.433171 2.457501 2.950688 3.848093 4.171119 1.540850 3.085434 3.029193 2.557487 0.000000 6.384122 8.501077 2.424344 3.446758 5.270535 5.185465 7.017273 3.537607 1.518320 2.582662 4.515255 4.539369 0.000000 7.424070 8.852043 2.965435 4.651589 5.529723 5.078583 6.957023 4.338456 2.541452 3.942012 5.147257 5.200535 1.528775 0.000000 1.765659 4.010962 3.752089 3.055473 3.702910 4.836566 4.678783 2.597075 4.258085 3.780866 3.271014 1.400752 5.739450 6.537981 0.000000 4.046380 4.014279 2.743887 3.601859 3.442082 3.958328 4.097575 2.532473 3.332457 3.784059 3.514649 1.398341 4.705463 5.008878 2.387643 0.000000 2.681859 2.718672 4.866297 4.393748 4.675910 5.729480 5.104878 3.877823 5.299579 4.925365 4.530875 2.443052 6.811870 7.492508 1.392543 2.776050 0.000000 4.544100 2.729230 4.127101 4.795564 4.467072 4.996594 4.567583 3.833971 4.578540 4.928849 4.710859 2.442992 5.953602 6.182304 2.781041 1.390001 2.422761 0.000000 4.259105 5.856180 4.016088 4.561540 1.345127 2.211132 1.325861 3.352495 5.371363 5.626059 2.514199 3.212579 6.408576 6.628557 3.598658 3.537604 4.237564 4.183043 0.000000 3.983516 1.761360 4.993294 5.092835 4.980144 5.778887 5.040479 4.339035 5.409817 5.389312 5.106680 2.799950 6.881884 7.318632 2.391523 2.386930 1.388604 1.388237 4.482579 0.000000 6.138614 7.054747 4.215197 5.577770 2.094278 1.320733 1.363028 4.246784 5.634829 6.376093 3.493605 4.421002 6.301260 6.046840 5.259521 4.270131 5.884520 5.003551 2.098976 5.755383 0.000000 5.344466 6.472197 2.076371 3.115011 4.871230 5.048248 6.289996 2.878318 1.094317 2.183226 4.292935 3.122345 2.158717 2.773035 4.276223 2.971945 5.077351 4.025045 5.665005 4.952191 5.897193 0.000000 4.774217 8.074653 3.131411 2.052368 5.485621 6.019489 7.486644 3.153399 2.211440 1.089359 4.232852 4.073525 2.639418 4.152977 4.733389 4.867679 5.904763 6.015261 6.481884 6.442997 7.174790 2.951334 0.000000 3.943183 6.434756 3.063857 2.085212 5.295772 5.981929 6.996247 2.817981 2.196868 1.092905 4.242170 3.015477 3.366219 4.633883 3.510601 3.682018 4.451004 4.591404 5.999362 4.899990 6.920609 2.331325 1.786512 0.000000 2.769380 6.804719 3.328401 2.596286 2.068063 3.299627 3.945425 2.160233 4.367066 3.992559 1.087632 2.854252 5.355638 6.135933 3.082087 4.026512 4.334177 5.057970 2.687341 5.162730 4.141055 5.035098 4.575916 4.515949 0.000000 4.290964 7.858297 2.556694 2.627544 2.079210 2.622970 4.244498 2.145525 3.676142 3.723307 1.088098 3.479068 4.232039 4.855017 4.273827 4.364352 5.575602 5.644550 3.324750 6.135711 3.844073 4.543755 4.133384 4.581687 1.774277 0.000000 6.375228 9.119187 2.660596 3.326978 5.157264 5.092555 7.075883 3.588134 2.134494 2.769554 4.270502 4.858465 1.095519 2.173294 5.993113 5.260805 7.195717 6.588707 6.401906 7.430383 6.320593 3.050753 2.562788 3.750892 5.058454 3.753778 0.000000 6.867517 8.915128 3.353131 3.969003 6.267240 6.256877 8.019992 4.315335 2.119227 2.804403 5.420557 5.186122 1.095355 2.164636 6.276814 5.347563 7.288993 6.494462 7.365710 7.363387 7.356575 2.484975 2.603022 3.379261 6.169766 5.167811 1.762574 0.000000 7.673561 8.434191 3.347310 5.106040 5.948750 5.510481 7.156277 4.699629 2.795567 4.260801 5.680755 5.261403 2.174664 1.094724 6.589204 4.815324 7.376953 5.822211 6.903868 7.026213 6.320202 2.579108 4.610323 4.728308 6.661792 5.568489 3.084441 2.523417 0.000000 8.378283 9.935691 3.958667 5.493013 6.407297 5.860686 7.849135 5.302562 3.487229 4.749072 6.003095 6.257719 2.173235 1.093216 7.581907 6.101381 8.567681 7.269468 7.560562 8.410135 6.845794 3.770436 4.754504 5.479267 6.983842 5.566205 2.522134 2.502276 1.769394 0.000000 7.261207 8.678174 2.673924 4.644268 4.782631 4.153221 6.096940 4.064447 2.825413 4.256413 4.614169 4.965179 2.177180 1.093116 6.346617 4.745774 7.313203 5.954559 5.884574 7.124851 5.089651 3.148669 4.600974 5.021879 5.666940 4.300695 2.528292 3.079286 1.769239 1.767472 0.000000 4.912843 4.864827 2.329727 3.836371 3.476095 3.621138 4.156569 2.690752 2.951231 3.831361 3.651247 2.138021 4.113524 4.148427 3.368177 1.081364 3.857379 2.135856 3.809648 3.365910 3.994095 2.539894 4.857070 3.919265 4.401544 4.304247 4.745081 4.826134 3.903595 5.230507 3.828280 0.000000 2.787570 2.860246 5.842307 5.092308 5.467607 6.605809 5.813125 4.748898 6.235035 5.683964 5.277247 3.419867 7.747708 8.509184 2.153547 3.857394 1.081358 3.403259 4.919702 2.153722 6.718263 6.047085 6.587478 5.141435 4.890675 6.317251 8.082793 8.177575 8.412495 9.574544 8.348974 4.938710 0.000000 5.625757 2.879546 4.725747 5.699105 5.148336 5.448463 4.957079 4.685038 5.121787 5.688931 5.549611 3.419851 6.370150 6.372354 3.862984 2.152851 3.404322 1.081964 4.836319 2.154580 5.302299 4.423529 6.762084 5.355750 5.998269 6.424618 7.104642 6.887121 5.860931 7.428358 6.141058 2.466464 4.299143 0.000000 3.570965 5.386940 4.516037 4.594078 2.130757 3.237590 2.153547 3.563683 5.744968 5.741828 2.832991 3.158907 6.923090 7.318360 3.101566 3.685831 3.618975 4.136159 1.078580 4.091116 3.156933 6.008948 6.606655 5.975696 2.611863 3.775534 6.921880 7.803398 7.564704 8.287010 6.673822 4.230496 4.127353 4.914700 0.000000 7.202117 7.712098 4.920391 6.499401 3.134541 2.099032 2.153871 5.164486 6.286054 7.187706 4.482396 5.346997 6.794329 6.307203 6.248587 5.013690 6.799933 5.665508 3.140364 6.523807 1.078722 6.490287 7.964774 7.754121 5.184576 4.707434 6.845610 7.855746 6.534582 7.016718 5.285845 4.583566 7.653577 5.786576 4.169872 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3155944 0.2000732 0.1773782 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 2041.5405936676 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 -0.0446756382 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 2041.3034126504 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 -0.0448820180 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 2037.6092414280 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 -0.0446474743 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 2041.0519083217 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 -0.0449582666 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 2039.4196633451 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 -0.0448264003 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 2039.5926970418 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 -0.0447937599 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 2039.2070854032 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 -0.0447815635 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 2038.9023779544 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 -0.0447741779 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 2038.1459197346 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 -0.0447465839 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 2037.1701739377 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 -0.0447133474 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 2036.4503442875 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 -0.0446685722 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 2036.5791014983 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 -0.0446560842 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 2035.7842307877 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 -0.0446108540 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 2036.0774774136 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 -0.0446176799 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 2036.0160017535 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 -0.0446117604 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 2035.9242198897 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 -0.0446074669 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 2036.0136624381 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 -0.0446127557 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 2036.2540566893 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 -0.0446304985 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 2036.3467723092 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 -0.0446349280 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 2036.0526177911 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 -0.0446157973 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 2036.3960216386 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 -0.0446386161 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 2036.4009586332 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 -0.0446377995 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 2036.0736171486 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 -0.0446171189 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 2036.4030831108 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 -0.0446379880 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= 2.13D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.50D-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 -1777.44267256244 -1777.64183646054 -0.199163898098 -1777.90554495047 -0.263708489927 -1777.92009896587 -0.014554015396 -1777.93125267020 -0.011153704338 -1777.93164697342 -0.000394303215 -1777.93168814554 -0.000041172125 -1777.93169102685 -0.000002881310 -1777.93169127921 -0.000000252352 -1777.93169130378 -0.000000024575 -1777.93169130606 -0.000000002278 -1777.93169130615 -0.000000000093 -1777.93169130619 -0.000000000044 -1777.93169130644 -0.000000000247 -1777.93169130625 0.000000000187 -1777.93169131 15 1.772939765182e+03 -8.323949097905e+03 2.704071362649e+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. -1.36675788e+00 -1.69545383e+00 3.04715631e-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 -0.000525453 -0.001594480 0.015566592 0.014091108 -0.003524437 -0.004651337 -0.004458999 0.012086637 -0.009746556 -0.004031556 -0.001839283 0.015575329 -0.003724310 -0.005539084 0.011533265 -0.013893980 0.002461658 -0.013674140 0.013909096 0.006378857 -0.002638530 0.010846807 0.007273665 0.002499172 -0.005872493 -0.010367246 -0.004685650 -0.005067912 -0.013152807 -0.003872783 -0.006063218 0.000035306 0.007564782 0.000781976 -0.000948299 -0.001625997 -0.003175025 -0.001267919 0.000907177 -0.001780110 0.001950758 -0.002867492 0.001572394 0.000339852 -0.005264184 -0.002509711 0.001047865 -0.004514898 0.003602689 -0.001835139 0.002962792 -0.000231785 0.000885391 -0.005091253 0.005397515 -0.005097079 0.016080743 -0.006992591 0.001737173 0.002623110 0.004661688 0.011347796 -0.014745082 0.001178900 0.001361908 0.000076250 -0.000341013 0.001272726 0.000451116 0.001971368 0.001103539 0.000208258 0.000991616 -0.001694487 -0.000910972 -0.000433001 -0.001406231 -0.001776069 0.001060836 0.001008483 0.001516053 -0.000250016 -0.001983160 -0.000194815 0.001312949 -0.001175499 -0.001724397 -0.002291526 0.000019780 -0.000074710 0.001552798 0.001787842 0.000852796 -0.001744736 0.000013810 0.000781213 0.000285963 -0.000031577 0.000314473 0.000809571 -0.000033457 -0.000790089 -0.000607962 -0.000848454 0.000158308 -0.000031878 0.000225593 -0.000822477 0.016080743 0.005602414 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.93704006821 -1777.93719351212 -0.000153443915 -1777.93719415339 -0.000000641268 -1777.93719513709 -0.000000983697 -1777.93719520376 -0.000000066674 -1777.93719521842 -0.000000014658 -1777.93719521925 -0.000000000834 -1777.93719521929 -0.000000000036 -1777.93719521912 0.000000000171 -1777.93719521935 -0.000000000233 -1777.93719522 10 1.772214156487e+03 -8.257768526116e+03 2.671252354097e+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) PT198854S Sat Aug 28 03:20:51 2021 -7.16937156e-01 -2.04097245e+00 -5.17899511e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9371952 5.447E-9 2.61E-6 0.4102557,-5.9201155,5.5098599,3.9131127,4.2098922,4.4727921 C01 [X(C14H15Cl2N3O2)] -1.0995267 -1.8621389 -0.0756933 0.000004636 0.000001392 -0.000004017 -0.000001500 0.000002656 -0.000006238 -0.000002616 -0.000002128 0.000002275 0.000003153 -0.000000874 0.000000074 -0.000001647 -0.000000404 -0.000003514 -0.000004192 0.000000718 0.000001240 -0.000001656 -0.000000521 -0.000001647 0.000000585 -0.000000157 0.000000266 0.000000151 0.000000958 0.000002407 0.000002715 0.000002182 0.000003023 0.000001474 0.000002206 0.000001096 0.000003607 -0.000000414 -0.000002093 -0.000001132 -0.000001182 0.000003602 -0.000002475 -0.000002338 0.000005304 0.000002027 0.000000739 0.000001781 -0.000001002 0.000001096 -0.000002538 0.000001085 0.000002003 -0.000006248 -0.000002697 0.000001467 -0.000003407 0.000006563 0.000000750 -0.000000005 0.000003708 0.000000165 -0.000004600 -0.000003400 0.000000060 -0.000003054 -0.000001067 -0.000001082 0.000001550 0.000002353 -0.000001354 0.000003337 0.000001889 -0.000001283 0.000001641 0.000002098 -0.000000009 -0.000000710 0.000001312 -0.000000235 0.000000683 -0.000000052 -0.000001846 0.000005214 -0.000000283 -0.000002222 0.000005126 -0.000003440 -0.000001691 0.000003540 -0.000003341 -0.000002081 0.000005784 -0.000002749 -0.000001226 0.000003764 -0.000001338 0.000000134 -0.000000791 0.000002801 0.000001853 -0.000004619 -0.000002773 0.000001154 -0.000003928 0.000001157 0.000001224 -0.000003202 -0.000003956 0.000000290 -0.000001096 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 CONF74 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 CONF74 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/CONF74/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 1.7657 1.7614 1.412 1.4551 1.4157 1.4424 1.363 1.4527 1.3451 1.3207 1.3259 1.363 1.5381 1.5409 1.5445 1.5183 1.0943 1.0894 1.0929 1.0876 1.0881 1.4008 1.3983 1.5288 1.0955 1.0954 1.0947 1.0932 1.0931 1.3925 1.39 1.0814 1.3886 1.0814 1.3882 1.082 1.0786 1.0787 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 36 107.5345 105.8177 122.2226 109.4646 127.9119 102.5743 102.6243 104.8863 108.709 110.9009 107.2809 112.3782 112.3261 103.1265 109.2245 108.2353 114.9628 110.4935 110.3799 104.5788 107.5003 109.9004 113.064 111.6643 109.8999 112.5442 108.1334 108.9898 109.5167 108.3437 109.2709 123.9137 118.919 117.0802 113.0352 108.4097 107.244 110.7346 110.0589 107.1254 110.8913 110.868 111.1893 107.9388 107.9322 107.8834 122.2519 115.7403 121.9981 122.3612 118.5731 119.0654 118.6118 120.5158 120.8714 118.4431 120.6197 120.937 110.4202 122.6962 126.8816 118.8534 119.6478 121.4981 114.9081 121.716 123.3743 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -34.9579 -149.4485 86.5893 17.8275 140.5292 -99.2588 38.1046 153.5906 -82.4695 -26.1279 -146.5552 93.8606 -174.1161 -0.8523 84.5282 -154.3689 -35.6853 -87.4138 33.6892 152.3728 0.9726 -179.5163 173.7471 -6.7418 0.483 -179.0729 -0.6261 179.8882 0.0724 179.62 -70.2642 169.4269 50.3213 176.8178 56.509 -62.5967 52.846 -67.4628 173.4315 -168.0134 15.4843 -50.9727 132.5251 70.1159 -106.3863 5.116 121.7605 -113.684 -113.6674 2.9771 127.5325 120.5952 -122.7603 1.7951 62.0739 -61.0869 -176.4445 177.3912 54.2304 -61.1272 -56.8126 -179.9734 64.669 1.2347 -177.5825 177.7963 -1.021 177.5996 -2.1821 0.8594 -178.9223 58.352 178.2413 -61.742 -179.7842 -59.8949 60.1219 -61.528 58.3613 178.3781 -178.3423 1.3003 0.5472 -179.8102 -0.2265 179.9611 179.5541 -0.2583 179.8367 0.1339 0.1954 -179.5074 -179.991 -0.2905 -0.1792 179.5212 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00045 0.00239 0.00241 0.00427 0.00613 0.00811 0.00998 0.01072 0.01543 0.01715 0.01831 0.02106 0.02428 0.02468 0.02537 0.02703 0.03007 0.03441 0.03684 0.03700 0.03839 0.04072 0.04241 0.04455 0.04510 0.04535 0.05041 0.05217 0.05768 0.05836 0.06020 0.06883 0.07138 0.07254 0.08082 0.08559 0.09364 0.10352 0.10666 0.11101 0.11236 0.11280 0.11788 0.12013 0.12025 0.12235 0.12350 0.13465 0.13896 0.14529 0.15346 0.15424 0.15726 0.18120 0.18648 0.19425 0.20373 0.20409 0.21649 0.21919 0.22331 0.22923 0.23867 0.24076 0.24973 0.25266 0.25537 0.26095 0.28387 0.28647 0.29124 0.30138 0.31322 0.31719 0.32607 0.32998 0.33116 0.33305 0.33441 0.33895 0.34005 0.34219 0.34804 0.35013 0.35192 0.36182 0.36388 0.36489 0.36968 0.37323 0.37424 0.38248 0.38633 0.40369 0.41733 0.42645 0.45371 0.46396 0.48768 0.50365 0.53762 0.54969 Angle between quadratic step and forces= 81.24 degrees. 1 2 0.00011034 0.00000001 0.00000000 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 3.33661 3.32849 2.66829 2.74970 2.67524 2.72573 2.57575 2.74526 2.54192 2.49582 2.50551 2.57575 2.90666 2.91179 2.91868 2.86921 2.06796 2.05859 2.06529 2.05533 2.05621 2.64704 2.64248 2.88897 2.07023 2.06992 2.06873 2.06588 2.06569 2.63152 2.62672 2.04348 2.62408 2.04347 2.62339 2.04462 2.03822 2.03849 1.87683 1.84687 2.13319 1.91052 2.23248 1.79026 1.79113 1.83061 1.89733 1.93559 1.87241 1.96137 1.96046 1.79990 1.90633 1.88906 2.00648 1.92848 1.92649 1.82525 1.87624 1.91812 1.97334 1.94891 1.91811 1.96427 1.88728 1.90223 1.91143 1.89096 1.90714 2.16270 2.07553 2.04344 1.97284 1.89211 1.87176 1.93268 1.92089 1.86969 1.93542 1.93501 1.94062 1.88389 1.88377 1.88292 2.13370 2.02005 2.12927 2.13561 2.06949 2.07808 2.07017 2.10340 2.10960 2.06722 2.10521 2.11075 1.92720 2.14145 2.21450 2.07438 2.08825 2.12054 2.00552 2.12434 2.15329 -0.61013 -2.60837 1.51127 0.31115 2.45270 -1.73239 0.66505 2.68066 -1.43936 -0.45602 -2.55787 1.63818 -3.03890 -0.01487 1.47530 -2.69424 -0.62283 -1.52566 0.58799 2.65941 0.01697 -3.13315 3.03246 -0.11767 0.00843 -3.12541 -0.01093 3.13964 0.00126 3.13496 -1.22634 2.95706 0.87827 3.08605 0.98627 -1.09252 0.92234 -1.17745 3.02695 -2.93239 0.27025 -0.88964 2.31300 1.22375 -1.85679 0.08929 2.12512 -1.98416 -1.98387 0.05196 2.22586 2.10478 -2.14257 0.03133 1.08339 -1.06617 -3.07954 3.09606 0.94650 -1.06687 -0.99157 -3.14113 1.12869 0.02155 -3.09940 3.10313 -0.01782 3.09970 -0.03809 0.01500 -3.12278 1.01843 3.11090 -1.07760 -3.13783 -1.04536 1.04933 -1.07387 1.01860 3.11329 -3.11266 0.02269 0.00955 -3.13828 -0.00395 3.14091 3.13381 -0.00451 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0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00003 -0.00002 -0.00002 0.00011 0.00011 0.00011 -0.00007 -0.00008 -0.00009 0.00013 0.00014 0.00015 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00009 -0.00010 -0.00010 -0.00009 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 0.00002 0.00005 0.00003 0.00006 0.00002 0.00005 -0.00015 -0.00015 -0.00016 -0.00015 -0.00015 -0.00017 -0.00014 -0.00014 -0.00016 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00002 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 3.33660 3.32848 2.66829 2.74969 2.67524 2.72573 2.57574 2.74526 2.54193 2.49582 2.50551 2.57575 2.90667 2.91180 2.91868 2.86921 2.06796 2.05859 2.06529 2.05533 2.05621 2.64704 2.64248 2.88896 2.07023 2.06992 2.06873 2.06588 2.06569 2.63153 2.62672 2.04348 2.62408 2.04347 2.62339 2.04462 2.03822 2.03849 1.87683 1.84689 2.13317 1.91052 2.23249 1.79026 1.79114 1.83061 1.89733 1.93560 1.87240 1.96137 1.96046 1.79990 1.90633 1.88907 2.00648 1.92847 1.92649 1.82526 1.87623 1.91813 1.97333 1.94891 1.91810 1.96427 1.88729 1.90223 1.91142 1.89095 1.90714 2.16270 2.07553 2.04344 1.97284 1.89211 1.87176 1.93269 1.92089 1.86969 1.93542 1.93501 1.94062 1.88389 1.88377 1.88292 2.13370 2.02005 2.12926 2.13561 2.06949 2.07808 2.07018 2.10339 2.10960 2.06722 2.10521 2.11075 1.92719 2.14146 2.21451 2.07439 2.08825 2.12054 2.00552 2.12435 2.15329 -0.61016 -2.60839 1.51125 0.31126 2.45281 -1.73228 0.66498 2.68058 -1.43945 -0.45589 -2.55773 1.63832 -3.03889 -0.01486 1.47528 -2.69426 -0.62283 -1.52567 0.58797 2.65940 0.01697 -3.13316 3.03245 -0.11768 0.00842 -3.12541 -0.01092 3.13964 0.00127 3.13495 -1.22644 2.95696 0.87817 3.08597 0.98617 -1.09261 0.92225 -1.17754 3.02686 -2.93236 0.27030 -0.88961 2.31306 1.22378 -1.85674 0.08914 2.12498 -1.98432 -1.98402 0.05181 2.22569 2.10464 -2.14271 0.03117 1.08342 -1.06615 -3.07951 3.09608 0.94652 -1.06685 -0.99155 -3.14112 1.12870 0.02156 -3.09938 3.10311 -0.01783 3.09968 -0.03810 0.01501 -3.12277 1.01846 3.11092 -1.07758 -3.13780 -1.04533 1.04935 -1.07384 1.01863 3.11331 -3.11265 0.02270 0.00956 -3.13828 -0.00396 3.14092 3.13380 -0.00451 3.13874 0.00234 0.00341 -3.13299 -3.14143 -0.00507 -0.00313 3.13323 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000420 0.000110 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.611188e-10 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 1.7657 1.7614 1.412 1.4551 1.4157 1.4424 1.363 1.4527 1.3451 1.3207 1.3259 1.363 1.5381 1.5409 1.5445 1.5183 1.0943 1.0894 1.0929 1.0876 1.0881 1.4008 1.3983 1.5288 1.0955 1.0954 1.0947 1.0932 1.0931 1.3925 1.39 1.0814 1.3886 1.0814 1.3882 1.082 1.0786 1.0787 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 36 107.5345 105.8177 122.2226 109.4646 127.9119 102.5743 102.6243 104.8863 108.709 110.9009 107.2809 112.3782 112.3261 103.1265 109.2245 108.2353 114.9628 110.4935 110.3799 104.5788 107.5003 109.9004 113.064 111.6643 109.8999 112.5442 108.1334 108.9898 109.5167 108.3437 109.2709 123.9137 118.919 117.0802 113.0352 108.4097 107.244 110.7346 110.0589 107.1254 110.8913 110.868 111.1893 107.9388 107.9322 107.8834 122.2519 115.7403 121.9981 122.3612 118.5731 119.0654 118.6118 120.5158 120.8714 118.4431 120.6197 120.937 110.4202 122.6962 126.8816 118.8534 119.6478 121.4981 114.9081 121.716 123.3743 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -34.9579 -149.4485 86.5893 17.8275 140.5292 -99.2588 38.1046 153.5906 -82.4695 -26.1279 -146.5552 93.8606 -174.1161 -0.8523 84.5282 -154.3689 -35.6853 -87.4138 33.6892 152.3728 0.9726 -179.5163 173.7471 -6.7418 0.483 -179.0729 -0.6261 179.8882 0.0724 179.62 -70.2642 169.4269 50.3213 176.8178 56.509 -62.5967 52.846 -67.4628 173.4315 -168.0134 15.4843 -50.9727 132.5251 70.1159 -106.3863 5.116 121.7605 -113.684 -113.6674 2.9771 127.5325 120.5952 -122.7603 1.7951 62.0739 -61.0869 -176.4445 177.3912 54.2304 -61.1272 -56.8126 -179.9734 64.669 1.2347 -177.5825 177.7963 -1.021 177.5996 -2.1821 0.8594 -178.9223 58.352 178.2413 -61.742 -179.7842 -59.8949 60.1219 -61.528 58.3613 178.3781 -178.3423 1.3003 0.5472 -179.8102 -0.2265 179.9611 179.5541 -0.2583 179.8367 0.1339 0.1954 -179.5074 -179.991 -0.2905 -0.1792 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2036.4030831108 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 -0.0446379880 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.381569 0.000000 4.590075 6.705150 0.000000 3.065727 6.816459 2.241637 0.000000 4.259691 6.556215 2.978151 3.684803 0.000000 5.565260 7.292294 3.163828 4.509874 1.363027 0.000000 5.530039 6.206938 4.709721 5.679128 2.193576 2.262419 0.000000 3.210003 6.100249 1.411999 1.415675 2.487911 3.271690 4.364604 0.000000 5.037227 7.053234 1.455078 2.363790 4.394133 4.606022 6.100728 2.312790 0.000000 4.108338 7.040261 2.350212 1.442395 4.726786 5.311220 6.608947 2.279873 1.544501 0.000000 3.456663 6.811880 2.398522 2.379851 1.452732 2.465745 3.602884 1.538139 3.608629 3.587159 0.000000 2.778366 4.561283 2.433171 2.457501 2.950688 3.848093 4.171119 1.540850 3.085434 3.029193 2.557487 0.000000 6.384122 8.501077 2.424344 3.446758 5.270535 5.185465 7.017273 3.537607 1.518320 2.582662 4.515255 4.539369 0.000000 7.424070 8.852043 2.965435 4.651589 5.529723 5.078583 6.957023 4.338456 2.541452 3.942012 5.147257 5.200535 1.528775 0.000000 1.765659 4.010962 3.752089 3.055473 3.702910 4.836566 4.678783 2.597075 4.258085 3.780866 3.271014 1.400752 5.739450 6.537981 0.000000 4.046380 4.014279 2.743887 3.601859 3.442082 3.958328 4.097575 2.532473 3.332457 3.784059 3.514649 1.398341 4.705463 5.008878 2.387643 0.000000 2.681859 2.718672 4.866297 4.393748 4.675910 5.729480 5.104878 3.877823 5.299579 4.925365 4.530875 2.443052 6.811870 7.492508 1.392543 2.776050 0.000000 4.544100 2.729230 4.127101 4.795564 4.467072 4.996594 4.567583 3.833971 4.578540 4.928849 4.710859 2.442992 5.953602 6.182304 2.781041 1.390001 2.422761 0.000000 4.259105 5.856180 4.016088 4.561540 1.345127 2.211132 1.325861 3.352495 5.371363 5.626059 2.514199 3.212579 6.408576 6.628557 3.598658 3.537604 4.237564 4.183043 0.000000 3.983516 1.761360 4.993294 5.092835 4.980144 5.778887 5.040479 4.339035 5.409817 5.389312 5.106680 2.799950 6.881884 7.318632 2.391523 2.386930 1.388604 1.388237 4.482579 0.000000 6.138614 7.054747 4.215197 5.577770 2.094278 1.320733 1.363028 4.246784 5.634829 6.376093 3.493605 4.421002 6.301260 6.046840 5.259521 4.270131 5.884520 5.003551 2.098976 5.755383 0.000000 5.344466 6.472197 2.076371 3.115011 4.871230 5.048248 6.289996 2.878318 1.094317 2.183226 4.292935 3.122345 2.158717 2.773035 4.276223 2.971945 5.077351 4.025045 5.665005 4.952191 5.897193 0.000000 4.774217 8.074653 3.131411 2.052368 5.485621 6.019489 7.486644 3.153399 2.211440 1.089359 4.232852 4.073525 2.639418 4.152977 4.733389 4.867679 5.904763 6.015261 6.481884 6.442997 7.174790 2.951334 0.000000 3.943183 6.434756 3.063857 2.085212 5.295772 5.981929 6.996247 2.817981 2.196868 1.092905 4.242170 3.015477 3.366219 4.633883 3.510601 3.682018 4.451004 4.591404 5.999362 4.899990 6.920609 2.331325 1.786512 0.000000 2.769380 6.804719 3.328401 2.596286 2.068063 3.299627 3.945425 2.160233 4.367066 3.992559 1.087632 2.854252 5.355638 6.135933 3.082087 4.026512 4.334177 5.057970 2.687341 5.162730 4.141055 5.035098 4.575916 4.515949 0.000000 4.290964 7.858297 2.556694 2.627544 2.079210 2.622970 4.244498 2.145525 3.676142 3.723307 1.088098 3.479068 4.232039 4.855017 4.273827 4.364352 5.575602 5.644550 3.324750 6.135711 3.844073 4.543755 4.133384 4.581687 1.774277 0.000000 6.375228 9.119187 2.660596 3.326978 5.157264 5.092555 7.075883 3.588134 2.134494 2.769554 4.270502 4.858465 1.095519 2.173294 5.993113 5.260805 7.195717 6.588707 6.401906 7.430383 6.320593 3.050753 2.562788 3.750892 5.058454 3.753778 0.000000 6.867517 8.915128 3.353131 3.969003 6.267240 6.256877 8.019992 4.315335 2.119227 2.804403 5.420557 5.186122 1.095355 2.164636 6.276814 5.347563 7.288993 6.494462 7.365710 7.363387 7.356575 2.484975 2.603022 3.379261 6.169766 5.167811 1.762574 0.000000 7.673561 8.434191 3.347310 5.106040 5.948750 5.510481 7.156277 4.699629 2.795567 4.260801 5.680755 5.261403 2.174664 1.094724 6.589204 4.815324 7.376953 5.822211 6.903868 7.026213 6.320202 2.579108 4.610323 4.728308 6.661792 5.568489 3.084441 2.523417 0.000000 8.378283 9.935691 3.958667 5.493013 6.407297 5.860686 7.849135 5.302562 3.487229 4.749072 6.003095 6.257719 2.173235 1.093216 7.581907 6.101381 8.567681 7.269468 7.560562 8.410135 6.845794 3.770436 4.754504 5.479267 6.983842 5.566205 2.522134 2.502276 1.769394 0.000000 7.261207 8.678174 2.673924 4.644268 4.782631 4.153221 6.096940 4.064447 2.825413 4.256413 4.614169 4.965179 2.177180 1.093116 6.346617 4.745774 7.313203 5.954559 5.884574 7.124851 5.089651 3.148669 4.600974 5.021879 5.666940 4.300695 2.528292 3.079286 1.769239 1.767472 0.000000 4.912843 4.864827 2.329727 3.836371 3.476095 3.621138 4.156569 2.690752 2.951231 3.831361 3.651247 2.138021 4.113524 4.148427 3.368177 1.081364 3.857379 2.135856 3.809648 3.365910 3.994095 2.539894 4.857070 3.919265 4.401544 4.304247 4.745081 4.826134 3.903595 5.230507 3.828280 0.000000 2.787570 2.860246 5.842307 5.092308 5.467607 6.605809 5.813125 4.748898 6.235035 5.683964 5.277247 3.419867 7.747708 8.509184 2.153547 3.857394 1.081358 3.403259 4.919702 2.153722 6.718263 6.047085 6.587478 5.141435 4.890675 6.317251 8.082793 8.177575 8.412495 9.574544 8.348974 4.938710 0.000000 5.625757 2.879546 4.725747 5.699105 5.148336 5.448463 4.957079 4.685038 5.121787 5.688931 5.549611 3.419851 6.370150 6.372354 3.862984 2.152851 3.404322 1.081964 4.836319 2.154580 5.302299 4.423529 6.762084 5.355750 5.998269 6.424618 7.104642 6.887121 5.860931 7.428358 6.141058 2.466464 4.299143 0.000000 3.570965 5.386940 4.516037 4.594078 2.130757 3.237590 2.153547 3.563683 5.744968 5.741828 2.832991 3.158907 6.923090 7.318360 3.101566 3.685831 3.618975 4.136159 1.078580 4.091116 3.156933 6.008948 6.606655 5.975696 2.611863 3.775534 6.921880 7.803398 7.564704 8.287010 6.673822 4.230496 4.127353 4.914700 0.000000 7.202117 7.712098 4.920391 6.499401 3.134541 2.099032 2.153871 5.164486 6.286054 7.187706 4.482396 5.346997 6.794329 6.307203 6.248587 5.013690 6.799933 5.665508 3.140364 6.523807 1.078722 6.490287 7.964774 7.754121 5.184576 4.707434 6.845610 7.855746 6.534582 7.016718 5.285845 4.583566 7.653577 5.786576 4.169872 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3155944 0.2000732 0.1773782 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= 2.13D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.50D-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 -1777.93719521922 -1777.93719522 1 1.772214156913e+03 -8.257768520653e+03 2.671252348208e+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. 11114 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= 820000000 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= 2.27D+02 6.70D+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= 5.03D+01 1.30D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 4.08D-01 4.70D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.81D-03 3.90D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 7.80D-06 2.32D-04. 101 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.59D-08 1.04D-05. 48 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.57D-11 4.48D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.53D-14 2.09D-08. 1 vectors produced by pass 8 Test12= 4.08D-14 1.00D-09 XBig12= 5.81D-17 1.04D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 693 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 334.374 -0.188 245.515 -8.781 -26.235 308.757 351.678 -1.076 252.814 -9.238 -30.762 336.418 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT81858.200S Sat Aug 28 04:17:53 2021 -7.16936588e-01 -2.04097278e+00 -5.17900425e-02 3.34374043e+02 -1.87700452e-01 2.45515485e+02 -8.78099352e+00 -2.62351150e+01 3.08757269e+02 -8.9587 -3.4884 0.0012 0.0017 0.0018 8.9333 20.7720 26.6490 38.8293 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 19.9277 26.5921 38.7559 62.2168 65.0753 88.8285 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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/CONF74/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RS CONF74 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 2036.4030831108 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 -0.0446379880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381569 0.000000 4.590075 6.705150 0.000000 3.065727 6.816459 2.241637 0.000000 4.259691 6.556215 2.978151 3.684803 0.000000 5.565260 7.292294 3.163828 4.509874 1.363027 0.000000 5.530039 6.206938 4.709721 5.679128 2.193576 2.262419 0.000000 3.210003 6.100249 1.411999 1.415675 2.487911 3.271690 4.364604 0.000000 5.037227 7.053234 1.455078 2.363790 4.394133 4.606022 6.100728 2.312790 0.000000 4.108338 7.040261 2.350212 1.442395 4.726786 5.311220 6.608947 2.279873 1.544501 0.000000 3.456663 6.811880 2.398522 2.379851 1.452732 2.465745 3.602884 1.538139 3.608629 3.587159 0.000000 2.778366 4.561283 2.433171 2.457501 2.950688 3.848093 4.171119 1.540850 3.085434 3.029193 2.557487 0.000000 6.384122 8.501077 2.424344 3.446758 5.270535 5.185465 7.017273 3.537607 1.518320 2.582662 4.515255 4.539369 0.000000 7.424070 8.852043 2.965435 4.651589 5.529723 5.078583 6.957023 4.338456 2.541452 3.942012 5.147257 5.200535 1.528775 0.000000 1.765659 4.010962 3.752089 3.055473 3.702910 4.836566 4.678783 2.597075 4.258085 3.780866 3.271014 1.400752 5.739450 6.537981 0.000000 4.046380 4.014279 2.743887 3.601859 3.442082 3.958328 4.097575 2.532473 3.332457 3.784059 3.514649 1.398341 4.705463 5.008878 2.387643 0.000000 2.681859 2.718672 4.866297 4.393748 4.675910 5.729480 5.104878 3.877823 5.299579 4.925365 4.530875 2.443052 6.811870 7.492508 1.392543 2.776050 0.000000 4.544100 2.729230 4.127101 4.795564 4.467072 4.996594 4.567583 3.833971 4.578540 4.928849 4.710859 2.442992 5.953602 6.182304 2.781041 1.390001 2.422761 0.000000 4.259105 5.856180 4.016088 4.561540 1.345127 2.211132 1.325861 3.352495 5.371363 5.626059 2.514199 3.212579 6.408576 6.628557 3.598658 3.537604 4.237564 4.183043 0.000000 3.983516 1.761360 4.993294 5.092835 4.980144 5.778887 5.040479 4.339035 5.409817 5.389312 5.106680 2.799950 6.881884 7.318632 2.391523 2.386930 1.388604 1.388237 4.482579 0.000000 6.138614 7.054747 4.215197 5.577770 2.094278 1.320733 1.363028 4.246784 5.634829 6.376093 3.493605 4.421002 6.301260 6.046840 5.259521 4.270131 5.884520 5.003551 2.098976 5.755383 0.000000 5.344466 6.472197 2.076371 3.115011 4.871230 5.048248 6.289996 2.878318 1.094317 2.183226 4.292935 3.122345 2.158717 2.773035 4.276223 2.971945 5.077351 4.025045 5.665005 4.952191 5.897193 0.000000 4.774217 8.074653 3.131411 2.052368 5.485621 6.019489 7.486644 3.153399 2.211440 1.089359 4.232852 4.073525 2.639418 4.152977 4.733389 4.867679 5.904763 6.015261 6.481884 6.442997 7.174790 2.951334 0.000000 3.943183 6.434756 3.063857 2.085212 5.295772 5.981929 6.996247 2.817981 2.196868 1.092905 4.242170 3.015477 3.366219 4.633883 3.510601 3.682018 4.451004 4.591404 5.999362 4.899990 6.920609 2.331325 1.786512 0.000000 2.769380 6.804719 3.328401 2.596286 2.068063 3.299627 3.945425 2.160233 4.367066 3.992559 1.087632 2.854252 5.355638 6.135933 3.082087 4.026512 4.334177 5.057970 2.687341 5.162730 4.141055 5.035098 4.575916 4.515949 0.000000 4.290964 7.858297 2.556694 2.627544 2.079210 2.622970 4.244498 2.145525 3.676142 3.723307 1.088098 3.479068 4.232039 4.855017 4.273827 4.364352 5.575602 5.644550 3.324750 6.135711 3.844073 4.543755 4.133384 4.581687 1.774277 0.000000 6.375228 9.119187 2.660596 3.326978 5.157264 5.092555 7.075883 3.588134 2.134494 2.769554 4.270502 4.858465 1.095519 2.173294 5.993113 5.260805 7.195717 6.588707 6.401906 7.430383 6.320593 3.050753 2.562788 3.750892 5.058454 3.753778 0.000000 6.867517 8.915128 3.353131 3.969003 6.267240 6.256877 8.019992 4.315335 2.119227 2.804403 5.420557 5.186122 1.095355 2.164636 6.276814 5.347563 7.288993 6.494462 7.365710 7.363387 7.356575 2.484975 2.603022 3.379261 6.169766 5.167811 1.762574 0.000000 7.673561 8.434191 3.347310 5.106040 5.948750 5.510481 7.156277 4.699629 2.795567 4.260801 5.680755 5.261403 2.174664 1.094724 6.589204 4.815324 7.376953 5.822211 6.903868 7.026213 6.320202 2.579108 4.610323 4.728308 6.661792 5.568489 3.084441 2.523417 0.000000 8.378283 9.935691 3.958667 5.493013 6.407297 5.860686 7.849135 5.302562 3.487229 4.749072 6.003095 6.257719 2.173235 1.093216 7.581907 6.101381 8.567681 7.269468 7.560562 8.410135 6.845794 3.770436 4.754504 5.479267 6.983842 5.566205 2.522134 2.502276 1.769394 0.000000 7.261207 8.678174 2.673924 4.644268 4.782631 4.153221 6.096940 4.064447 2.825413 4.256413 4.614169 4.965179 2.177180 1.093116 6.346617 4.745774 7.313203 5.954559 5.884574 7.124851 5.089651 3.148669 4.600974 5.021879 5.666940 4.300695 2.528292 3.079286 1.769239 1.767472 0.000000 4.912843 4.864827 2.329727 3.836371 3.476095 3.621138 4.156569 2.690752 2.951231 3.831361 3.651247 2.138021 4.113524 4.148427 3.368177 1.081364 3.857379 2.135856 3.809648 3.365910 3.994095 2.539894 4.857070 3.919265 4.401544 4.304247 4.745081 4.826134 3.903595 5.230507 3.828280 0.000000 2.787570 2.860246 5.842307 5.092308 5.467607 6.605809 5.813125 4.748898 6.235035 5.683964 5.277247 3.419867 7.747708 8.509184 2.153547 3.857394 1.081358 3.403259 4.919702 2.153722 6.718263 6.047085 6.587478 5.141435 4.890675 6.317251 8.082793 8.177575 8.412495 9.574544 8.348974 4.938710 0.000000 5.625757 2.879546 4.725747 5.699105 5.148336 5.448463 4.957079 4.685038 5.121787 5.688931 5.549611 3.419851 6.370150 6.372354 3.862984 2.152851 3.404322 1.081964 4.836319 2.154580 5.302299 4.423529 6.762084 5.355750 5.998269 6.424618 7.104642 6.887121 5.860931 7.428358 6.141058 2.466464 4.299143 0.000000 3.570965 5.386940 4.516037 4.594078 2.130757 3.237590 2.153547 3.563683 5.744968 5.741828 2.832991 3.158907 6.923090 7.318360 3.101566 3.685831 3.618975 4.136159 1.078580 4.091116 3.156933 6.008948 6.606655 5.975696 2.611863 3.775534 6.921880 7.803398 7.564704 8.287010 6.673822 4.230496 4.127353 4.914700 0.000000 7.202117 7.712098 4.920391 6.499401 3.134541 2.099032 2.153871 5.164486 6.286054 7.187706 4.482396 5.346997 6.794329 6.307203 6.248587 5.013690 6.799933 5.665508 3.140364 6.523807 1.078722 6.490287 7.964774 7.754121 5.184576 4.707434 6.845610 7.855746 6.534582 7.016718 5.285845 4.583566 7.653577 5.786576 4.169872 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3155944 0.2000732 0.1773782 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= 2.13D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.50D-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 -1777.93719521931 -1777.93719522 1 1.772214156470e+03 -8.257768521719e+03 2.671252349717e+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. PT850.700S Sat Aug 28 04:18:33 2021 GINC-BELVIS12 PAULAPLA 28-Aug-2021 0 Wavefunction etaconazole_RS CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9371952 RMSD=4.330e-09 Dipole=-1.0995271,-1.8621387,-0.0756933 Quadrupole=0.4102549,-5.9201142,5.5098594,3.9131125,4.2098929,4.472791 PG=C01 [X(C14H15Cl2N3O2)] 0 0.8376754507 -1.1672067241 2.753990862 0 4.2248880513 -1.7426492 -1.3881035554 0 -2.1579162995 0.1016904693 -0.4840827924 0 -1.9311648067 -1.0142399824 1.4467772887 0 -0.5103910582 2.2963730667 0.6728140697 0 -1.123818236 3.083037553 -0.2560063924 0 1.1011274856 3.4910141475 -0.2146623666 0 -1.2877849489 -0.0662608631 0.6151925656 0 -2.7777192258 -1.1869269428 -0.7534561256 0 -2.5380389687 -1.9717953755 0.5549846486 0 -1.2201319643 1.25637464 1.3974518728 0 0.1015344155 -0.5422116377 0.1488426207 0 -4.2369593943 -0.9740334884 -1.1148304896 0 -4.4238191046 -0.1392055258 -2.3818343048 0 1.0933204312 -1.0238744673 1.0128265311 0 0.4360068745 -0.4292595582 -1.2042011754 0 2.3537606445 -1.3977596704 0.5538318514 0 1.6855243537 -0.7905380092 -1.6943930177 0 0.8111183454 2.5473168991 0.6703449736 0 2.6311582746 -1.2756717653 -0.8012944562 0 -0.1177558074 3.780555928 -0.7516300546 0 -2.2437341375 -1.6565596335 -1.5852222946 0 -3.4604902451 -2.3152685498 1.0216880975 0 -1.8622247471 -2.8167142445 0.4006200617 0 -0.7084716621 1.0933695806 2.3432719856 0 -2.2368730879 1.5914007178 1.5922636884 0 -4.7393199049 -0.5033568675 -0.2626222166 0 -4.6863817478 -1.9640833282 -1.247580571 0 -3.9259564299 -0.609256263 -3.2360042222 0 -5.4842020918 -0.0342008247 -2.6261377158 0 -4.0066731121 0.8637242868 -2.2592643613 0 -0.305784205 -0.0432995158 -1.8898605891 0 3.1006499744 -1.7695049092 1.2417970824 0 1.9139832777 -0.6919688723 -2.7473590523 0 1.5026383629 2.0351233444 1.3205696186 0 -0.2669215597 4.5249860611 -1.5179291274 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/CONF74/o #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum etaconazole_RS CONF74 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 2036.4030831108 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 -0.0446379880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381569 0.000000 4.590075 6.705150 0.000000 3.065727 6.816459 2.241637 0.000000 4.259691 6.556215 2.978151 3.684803 0.000000 5.565260 7.292294 3.163828 4.509874 1.363027 0.000000 5.530039 6.206938 4.709721 5.679128 2.193576 2.262419 0.000000 3.210003 6.100249 1.411999 1.415675 2.487911 3.271690 4.364604 0.000000 5.037227 7.053234 1.455078 2.363790 4.394133 4.606022 6.100728 2.312790 0.000000 4.108338 7.040261 2.350212 1.442395 4.726786 5.311220 6.608947 2.279873 1.544501 0.000000 3.456663 6.811880 2.398522 2.379851 1.452732 2.465745 3.602884 1.538139 3.608629 3.587159 0.000000 2.778366 4.561283 2.433171 2.457501 2.950688 3.848093 4.171119 1.540850 3.085434 3.029193 2.557487 0.000000 6.384122 8.501077 2.424344 3.446758 5.270535 5.185465 7.017273 3.537607 1.518320 2.582662 4.515255 4.539369 0.000000 7.424070 8.852043 2.965435 4.651589 5.529723 5.078583 6.957023 4.338456 2.541452 3.942012 5.147257 5.200535 1.528775 0.000000 1.765659 4.010962 3.752089 3.055473 3.702910 4.836566 4.678783 2.597075 4.258085 3.780866 3.271014 1.400752 5.739450 6.537981 0.000000 4.046380 4.014279 2.743887 3.601859 3.442082 3.958328 4.097575 2.532473 3.332457 3.784059 3.514649 1.398341 4.705463 5.008878 2.387643 0.000000 2.681859 2.718672 4.866297 4.393748 4.675910 5.729480 5.104878 3.877823 5.299579 4.925365 4.530875 2.443052 6.811870 7.492508 1.392543 2.776050 0.000000 4.544100 2.729230 4.127101 4.795564 4.467072 4.996594 4.567583 3.833971 4.578540 4.928849 4.710859 2.442992 5.953602 6.182304 2.781041 1.390001 2.422761 0.000000 4.259105 5.856180 4.016088 4.561540 1.345127 2.211132 1.325861 3.352495 5.371363 5.626059 2.514199 3.212579 6.408576 6.628557 3.598658 3.537604 4.237564 4.183043 0.000000 3.983516 1.761360 4.993294 5.092835 4.980144 5.778887 5.040479 4.339035 5.409817 5.389312 5.106680 2.799950 6.881884 7.318632 2.391523 2.386930 1.388604 1.388237 4.482579 0.000000 6.138614 7.054747 4.215197 5.577770 2.094278 1.320733 1.363028 4.246784 5.634829 6.376093 3.493605 4.421002 6.301260 6.046840 5.259521 4.270131 5.884520 5.003551 2.098976 5.755383 0.000000 5.344466 6.472197 2.076371 3.115011 4.871230 5.048248 6.289996 2.878318 1.094317 2.183226 4.292935 3.122345 2.158717 2.773035 4.276223 2.971945 5.077351 4.025045 5.665005 4.952191 5.897193 0.000000 4.774217 8.074653 3.131411 2.052368 5.485621 6.019489 7.486644 3.153399 2.211440 1.089359 4.232852 4.073525 2.639418 4.152977 4.733389 4.867679 5.904763 6.015261 6.481884 6.442997 7.174790 2.951334 0.000000 3.943183 6.434756 3.063857 2.085212 5.295772 5.981929 6.996247 2.817981 2.196868 1.092905 4.242170 3.015477 3.366219 4.633883 3.510601 3.682018 4.451004 4.591404 5.999362 4.899990 6.920609 2.331325 1.786512 0.000000 2.769380 6.804719 3.328401 2.596286 2.068063 3.299627 3.945425 2.160233 4.367066 3.992559 1.087632 2.854252 5.355638 6.135933 3.082087 4.026512 4.334177 5.057970 2.687341 5.162730 4.141055 5.035098 4.575916 4.515949 0.000000 4.290964 7.858297 2.556694 2.627544 2.079210 2.622970 4.244498 2.145525 3.676142 3.723307 1.088098 3.479068 4.232039 4.855017 4.273827 4.364352 5.575602 5.644550 3.324750 6.135711 3.844073 4.543755 4.133384 4.581687 1.774277 0.000000 6.375228 9.119187 2.660596 3.326978 5.157264 5.092555 7.075883 3.588134 2.134494 2.769554 4.270502 4.858465 1.095519 2.173294 5.993113 5.260805 7.195717 6.588707 6.401906 7.430383 6.320593 3.050753 2.562788 3.750892 5.058454 3.753778 0.000000 6.867517 8.915128 3.353131 3.969003 6.267240 6.256877 8.019992 4.315335 2.119227 2.804403 5.420557 5.186122 1.095355 2.164636 6.276814 5.347563 7.288993 6.494462 7.365710 7.363387 7.356575 2.484975 2.603022 3.379261 6.169766 5.167811 1.762574 0.000000 7.673561 8.434191 3.347310 5.106040 5.948750 5.510481 7.156277 4.699629 2.795567 4.260801 5.680755 5.261403 2.174664 1.094724 6.589204 4.815324 7.376953 5.822211 6.903868 7.026213 6.320202 2.579108 4.610323 4.728308 6.661792 5.568489 3.084441 2.523417 0.000000 8.378283 9.935691 3.958667 5.493013 6.407297 5.860686 7.849135 5.302562 3.487229 4.749072 6.003095 6.257719 2.173235 1.093216 7.581907 6.101381 8.567681 7.269468 7.560562 8.410135 6.845794 3.770436 4.754504 5.479267 6.983842 5.566205 2.522134 2.502276 1.769394 0.000000 7.261207 8.678174 2.673924 4.644268 4.782631 4.153221 6.096940 4.064447 2.825413 4.256413 4.614169 4.965179 2.177180 1.093116 6.346617 4.745774 7.313203 5.954559 5.884574 7.124851 5.089651 3.148669 4.600974 5.021879 5.666940 4.300695 2.528292 3.079286 1.769239 1.767472 0.000000 4.912843 4.864827 2.329727 3.836371 3.476095 3.621138 4.156569 2.690752 2.951231 3.831361 3.651247 2.138021 4.113524 4.148427 3.368177 1.081364 3.857379 2.135856 3.809648 3.365910 3.994095 2.539894 4.857070 3.919265 4.401544 4.304247 4.745081 4.826134 3.903595 5.230507 3.828280 0.000000 2.787570 2.860246 5.842307 5.092308 5.467607 6.605809 5.813125 4.748898 6.235035 5.683964 5.277247 3.419867 7.747708 8.509184 2.153547 3.857394 1.081358 3.403259 4.919702 2.153722 6.718263 6.047085 6.587478 5.141435 4.890675 6.317251 8.082793 8.177575 8.412495 9.574544 8.348974 4.938710 0.000000 5.625757 2.879546 4.725747 5.699105 5.148336 5.448463 4.957079 4.685038 5.121787 5.688931 5.549611 3.419851 6.370150 6.372354 3.862984 2.152851 3.404322 1.081964 4.836319 2.154580 5.302299 4.423529 6.762084 5.355750 5.998269 6.424618 7.104642 6.887121 5.860931 7.428358 6.141058 2.466464 4.299143 0.000000 3.570965 5.386940 4.516037 4.594078 2.130757 3.237590 2.153547 3.563683 5.744968 5.741828 2.832991 3.158907 6.923090 7.318360 3.101566 3.685831 3.618975 4.136159 1.078580 4.091116 3.156933 6.008948 6.606655 5.975696 2.611863 3.775534 6.921880 7.803398 7.564704 8.287010 6.673822 4.230496 4.127353 4.914700 0.000000 7.202117 7.712098 4.920391 6.499401 3.134541 2.099032 2.153871 5.164486 6.286054 7.187706 4.482396 5.346997 6.794329 6.307203 6.248587 5.013690 6.799933 5.665508 3.140364 6.523807 1.078722 6.490287 7.964774 7.754121 5.184576 4.707434 6.845610 7.855746 6.534582 7.016718 5.285845 4.583566 7.653577 5.786576 4.169872 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3155944 0.2000732 0.1773782 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= 2.13D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 9.50D-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 -1777.93719521931 -1777.93719522 1 1.772214156470e+03 -8.257768521719e+03 2.671252349717e+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 5.0158 247.19 0.0012 0.000 84 86 -0.43405 85 86 0.11433 85 87 0.53076 -1777.75286869 2 Singlet-A 5.5046 225.24 0.1167 0.000 84 86 0.10405 84 87 0.30761 85 86 0.61302 3 Singlet-A 5.6528 219.33 0.0043 0.000 81 86 0.20527 82 86 0.13438 83 86 0.63246 84 86 -0.17574 4 Singlet-A 5.7736 214.74 0.0085 0.000 81 87 0.17020 82 86 -0.13352 83 87 0.61402 84 87 -0.23736 5 Singlet-A 5.7873 214.24 0.0039 0.000 85 88 0.18483 85 89 0.65698 6 Singlet-A 5.8095 213.42 0.0241 0.000 82 86 0.61408 83 86 -0.20095 83 87 0.13484 84 86 -0.16495 85 87 -0.12631 85 89 -0.10131 7 Singlet-A 5.9492 208.41 0.0394 0.000 81 86 0.59574 82 87 -0.20523 83 86 -0.14099 84 86 0.19954 85 87 0.14884 8 Singlet-A 5.9538 208.24 0.0477 0.000 81 86 0.19272 82 87 0.55038 83 87 -0.21611 84 87 -0.28914 85 86 0.13347 9 Singlet-A 6.0201 205.95 0.1274 0.000 81 86 0.16903 81 87 -0.11921 82 86 -0.15296 84 86 -0.18272 84 89 -0.22058 85 87 -0.18827 85 88 0.50225 85 89 -0.16976 10 Singlet-A 6.0351 205.44 0.0094 0.000 83 89 0.10406 84 88 0.14939 84 89 0.60451 85 88 0.21465 PT36608.600S Sat Aug 28 04:44:07 2021 GINC-BELVIS12 PAULAPLA 28-Aug-2021 0 Electronic spectrum etaconazole_RS CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9371952 RMSD=4.144e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 0.8376754507 -1.1672067241 2.753990862 0 4.2248880513 -1.7426492 -1.3881035554 0 -2.1579162995 0.1016904693 -0.4840827924 0 -1.9311648067 -1.0142399824 1.4467772887 0 -0.5103910582 2.2963730667 0.6728140697 0 -1.123818236 3.083037553 -0.2560063924 0 1.1011274856 3.4910141475 -0.2146623666 0 -1.2877849489 -0.0662608631 0.6151925656 0 -2.7777192258 -1.1869269428 -0.7534561256 0 -2.5380389687 -1.9717953755 0.5549846486 0 -1.2201319643 1.25637464 1.3974518728 0 0.1015344155 -0.5422116377 0.1488426207 0 -4.2369593943 -0.9740334884 -1.1148304896 0 -4.4238191046 -0.1392055258 -2.3818343048 0 1.0933204312 -1.0238744673 1.0128265311 0 0.4360068745 -0.4292595582 -1.2042011754 0 2.3537606445 -1.3977596704 0.5538318514 0 1.6855243537 -0.7905380092 -1.6943930177 0 0.8111183454 2.5473168991 0.6703449736 0 2.6311582746 -1.2756717653 -0.8012944562 0 -0.1177558074 3.780555928 -0.7516300546 0 -2.2437341375 -1.6565596335 -1.5852222946 0 -3.4604902451 -2.3152685498 1.0216880975 0 -1.8622247471 -2.8167142445 0.4006200617 0 -0.7084716621 1.0933695806 2.3432719856 0 -2.2368730879 1.5914007178 1.5922636884 0 -4.7393199049 -0.5033568675 -0.2626222166 0 -4.6863817478 -1.9640833282 -1.247580571 0 -3.9259564299 -0.609256263 -3.2360042222 0 -5.4842020918 -0.0342008247 -2.6261377158 0 -4.0066731121 0.8637242868 -2.2592643613 0 -0.305784205 -0.0432995158 -1.8898605891 0 3.1006499744 -1.7695049092 1.2417970824 0 1.9139832777 -0.6919688723 -2.7473590523 0 1.5026383629 2.0351233444 1.3205696186 0 -0.2669215597 4.5249860611 -1.5179291274 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/CONF74/o #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RS CONF74 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 2036.4030831108 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 -0.0446379880 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.381569 0.000000 4.590075 6.705150 0.000000 3.065727 6.816459 2.241637 0.000000 4.259691 6.556215 2.978151 3.684803 0.000000 5.565260 7.292294 3.163828 4.509874 1.363027 0.000000 5.530039 6.206938 4.709721 5.679128 2.193576 2.262419 0.000000 3.210003 6.100249 1.411999 1.415675 2.487911 3.271690 4.364604 0.000000 5.037227 7.053234 1.455078 2.363790 4.394133 4.606022 6.100728 2.312790 0.000000 4.108338 7.040261 2.350212 1.442395 4.726786 5.311220 6.608947 2.279873 1.544501 0.000000 3.456663 6.811880 2.398522 2.379851 1.452732 2.465745 3.602884 1.538139 3.608629 3.587159 0.000000 2.778366 4.561283 2.433171 2.457501 2.950688 3.848093 4.171119 1.540850 3.085434 3.029193 2.557487 0.000000 6.384122 8.501077 2.424344 3.446758 5.270535 5.185465 7.017273 3.537607 1.518320 2.582662 4.515255 4.539369 0.000000 7.424070 8.852043 2.965435 4.651589 5.529723 5.078583 6.957023 4.338456 2.541452 3.942012 5.147257 5.200535 1.528775 0.000000 1.765659 4.010962 3.752089 3.055473 3.702910 4.836566 4.678783 2.597075 4.258085 3.780866 3.271014 1.400752 5.739450 6.537981 0.000000 4.046380 4.014279 2.743887 3.601859 3.442082 3.958328 4.097575 2.532473 3.332457 3.784059 3.514649 1.398341 4.705463 5.008878 2.387643 0.000000 2.681859 2.718672 4.866297 4.393748 4.675910 5.729480 5.104878 3.877823 5.299579 4.925365 4.530875 2.443052 6.811870 7.492508 1.392543 2.776050 0.000000 4.544100 2.729230 4.127101 4.795564 4.467072 4.996594 4.567583 3.833971 4.578540 4.928849 4.710859 2.442992 5.953602 6.182304 2.781041 1.390001 2.422761 0.000000 4.259105 5.856180 4.016088 4.561540 1.345127 2.211132 1.325861 3.352495 5.371363 5.626059 2.514199 3.212579 6.408576 6.628557 3.598658 3.537604 4.237564 4.183043 0.000000 3.983516 1.761360 4.993294 5.092835 4.980144 5.778887 5.040479 4.339035 5.409817 5.389312 5.106680 2.799950 6.881884 7.318632 2.391523 2.386930 1.388604 1.388237 4.482579 0.000000 6.138614 7.054747 4.215197 5.577770 2.094278 1.320733 1.363028 4.246784 5.634829 6.376093 3.493605 4.421002 6.301260 6.046840 5.259521 4.270131 5.884520 5.003551 2.098976 5.755383 0.000000 5.344466 6.472197 2.076371 3.115011 4.871230 5.048248 6.289996 2.878318 1.094317 2.183226 4.292935 3.122345 2.158717 2.773035 4.276223 2.971945 5.077351 4.025045 5.665005 4.952191 5.897193 0.000000 4.774217 8.074653 3.131411 2.052368 5.485621 6.019489 7.486644 3.153399 2.211440 1.089359 4.232852 4.073525 2.639418 4.152977 4.733389 4.867679 5.904763 6.015261 6.481884 6.442997 7.174790 2.951334 0.000000 3.943183 6.434756 3.063857 2.085212 5.295772 5.981929 6.996247 2.817981 2.196868 1.092905 4.242170 3.015477 3.366219 4.633883 3.510601 3.682018 4.451004 4.591404 5.999362 4.899990 6.920609 2.331325 1.786512 0.000000 2.769380 6.804719 3.328401 2.596286 2.068063 3.299627 3.945425 2.160233 4.367066 3.992559 1.087632 2.854252 5.355638 6.135933 3.082087 4.026512 4.334177 5.057970 2.687341 5.162730 4.141055 5.035098 4.575916 4.515949 0.000000 4.290964 7.858297 2.556694 2.627544 2.079210 2.622970 4.244498 2.145525 3.676142 3.723307 1.088098 3.479068 4.232039 4.855017 4.273827 4.364352 5.575602 5.644550 3.324750 6.135711 3.844073 4.543755 4.133384 4.581687 1.774277 0.000000 6.375228 9.119187 2.660596 3.326978 5.157264 5.092555 7.075883 3.588134 2.134494 2.769554 4.270502 4.858465 1.095519 2.173294 5.993113 5.260805 7.195717 6.588707 6.401906 7.430383 6.320593 3.050753 2.562788 3.750892 5.058454 3.753778 0.000000 6.867517 8.915128 3.353131 3.969003 6.267240 6.256877 8.019992 4.315335 2.119227 2.804403 5.420557 5.186122 1.095355 2.164636 6.276814 5.347563 7.288993 6.494462 7.365710 7.363387 7.356575 2.484975 2.603022 3.379261 6.169766 5.167811 1.762574 0.000000 7.673561 8.434191 3.347310 5.106040 5.948750 5.510481 7.156277 4.699629 2.795567 4.260801 5.680755 5.261403 2.174664 1.094724 6.589204 4.815324 7.376953 5.822211 6.903868 7.026213 6.320202 2.579108 4.610323 4.728308 6.661792 5.568489 3.084441 2.523417 0.000000 8.378283 9.935691 3.958667 5.493013 6.407297 5.860686 7.849135 5.302562 3.487229 4.749072 6.003095 6.257719 2.173235 1.093216 7.581907 6.101381 8.567681 7.269468 7.560562 8.410135 6.845794 3.770436 4.754504 5.479267 6.983842 5.566205 2.522134 2.502276 1.769394 0.000000 7.261207 8.678174 2.673924 4.644268 4.782631 4.153221 6.096940 4.064447 2.825413 4.256413 4.614169 4.965179 2.177180 1.093116 6.346617 4.745774 7.313203 5.954559 5.884574 7.124851 5.089651 3.148669 4.600974 5.021879 5.666940 4.300695 2.528292 3.079286 1.769239 1.767472 0.000000 4.912843 4.864827 2.329727 3.836371 3.476095 3.621138 4.156569 2.690752 2.951231 3.831361 3.651247 2.138021 4.113524 4.148427 3.368177 1.081364 3.857379 2.135856 3.809648 3.365910 3.994095 2.539894 4.857070 3.919265 4.401544 4.304247 4.745081 4.826134 3.903595 5.230507 3.828280 0.000000 2.787570 2.860246 5.842307 5.092308 5.467607 6.605809 5.813125 4.748898 6.235035 5.683964 5.277247 3.419867 7.747708 8.509184 2.153547 3.857394 1.081358 3.403259 4.919702 2.153722 6.718263 6.047085 6.587478 5.141435 4.890675 6.317251 8.082793 8.177575 8.412495 9.574544 8.348974 4.938710 0.000000 5.625757 2.879546 4.725747 5.699105 5.148336 5.448463 4.957079 4.685038 5.121787 5.688931 5.549611 3.419851 6.370150 6.372354 3.862984 2.152851 3.404322 1.081964 4.836319 2.154580 5.302299 4.423529 6.762084 5.355750 5.998269 6.424618 7.104642 6.887121 5.860931 7.428358 6.141058 2.466464 4.299143 0.000000 3.570965 5.386940 4.516037 4.594078 2.130757 3.237590 2.153547 3.563683 5.744968 5.741828 2.832991 3.158907 6.923090 7.318360 3.101566 3.685831 3.618975 4.136159 1.078580 4.091116 3.156933 6.008948 6.606655 5.975696 2.611863 3.775534 6.921880 7.803398 7.564704 8.287010 6.673822 4.230496 4.127353 4.914700 0.000000 7.202117 7.712098 4.920391 6.499401 3.134541 2.099032 2.153871 5.164486 6.286054 7.187706 4.482396 5.346997 6.794329 6.307203 6.248587 5.013690 6.799933 5.665508 3.140364 6.523807 1.078722 6.490287 7.964774 7.754121 5.184576 4.707434 6.845610 7.855746 6.534582 7.016718 5.285845 4.583566 7.653577 5.786576 4.169872 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3155944 0.2000732 0.1773782 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= 1.23D-06 NBF= 970 NBsUse= 966 1.00D-06 EigRej= 9.98D-07 NBFU= 966 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= 1083 1083 1083 1083 1083 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.94127680607 -1778.00501329253 -0.063736486458 -1778.00494353079 0.000069761732 -1778.00546705803 -0.000523527233 -1778.00550160468 -0.000034546654 -1778.00550550949 -0.000003904809 -1778.00550599135 -0.000000481854 -1778.00550602549 -0.000000034140 -1778.00550603063 -0.000000005143 -1778.00550603105 -0.000000000418 -1778.00550603094 0.000000000105 -1778.00550603123 -0.000000000286 -1778.00550603111 0.000000000120 -1778.00550603 13 1.771904043073e+03 -8.257887366125e+03 2.671612996708e+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. PT37538.100S Sat Aug 28 05:10:15 2021 GINC-BELVIS12 PAULAPLA 28-Aug-2021 0 Single Point etaconazole_RS CONF74 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1778.005506 RMSD=1.621e-09 Dipole=-1.1042406,-1.8177618,-0.0533137 Quadrupole=0.2892378,-5.772196,5.4829581,3.8393045,4.0773675,4.4057074 PG=C01 [X(C14H15Cl2N3O2)] 0 0.8376754507 -1.1672067241 2.753990862 0 4.2248880513 -1.7426492 -1.3881035554 0 -2.1579162995 0.1016904693 -0.4840827924 0 -1.9311648067 -1.0142399824 1.4467772887 0 -0.5103910582 2.2963730667 0.6728140697 0 -1.123818236 3.083037553 -0.2560063924 0 1.1011274856 3.4910141475 -0.2146623666 0 -1.2877849489 -0.0662608631 0.6151925656 0 -2.7777192258 -1.1869269428 -0.7534561256 0 -2.5380389687 -1.9717953755 0.5549846486 0 -1.2201319643 1.25637464 1.3974518728 0 0.1015344155 -0.5422116377 0.1488426207 0 -4.2369593943 -0.9740334884 -1.1148304896 0 -4.4238191046 -0.1392055258 -2.3818343048 0 1.0933204312 -1.0238744673 1.0128265311 0 0.4360068745 -0.4292595582 -1.2042011754 0 2.3537606445 -1.3977596704 0.5538318514 0 1.6855243537 -0.7905380092 -1.6943930177 0 0.8111183454 2.5473168991 0.6703449736 0 2.6311582746 -1.2756717653 -0.8012944562 0 -0.1177558074 3.780555928 -0.7516300546 0 -2.2437341375 -1.6565596335 -1.5852222946 0 -3.4604902451 -2.3152685498 1.0216880975 0 -1.8622247471 -2.8167142445 0.4006200617 0 -0.7084716621 1.0933695806 2.3432719856 0 -2.2368730879 1.5914007178 1.5922636884 0 -4.7393199049 -0.5033568675 -0.2626222166 0 -4.6863817478 -1.9640833282 -1.247580571 0 -3.9259564299 -0.609256263 -3.2360042222 0 -5.4842020918 -0.0342008247 -2.6261377158 0 -4.0066731121 0.8637242868 -2.2592643613 0 -0.305784205 -0.0432995158 -1.8898605891 0 3.1006499744 -1.7695049092 1.2417970824 0 1.9139832777 -0.6919688723 -2.7473590523 0 1.5026383629 2.0351233444 1.3205696186 0 -0.2669215597 4.5249860611 -1.5179291274