Gaussian 16 GINC-INDIO PAULAPLA Optimization etaconazole_RR CONF99 gas EM64L-G16RevC.01 13-Jul-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 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-2523630/Gau-15139.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523630/" chk=/home/paulapla/almacen/ADAMA/censo_results/etaconazole_RR/gas/CONF99/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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_RR CONF99 gas 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 1.7301 1.7237 1.396 1.4198 1.397 1.4101 1.3368 1.4355 1.342 1.3103 1.3077 1.3506 1.5378 1.525 1.5206 1.5184 1.0977 1.0962 1.09 1.0898 1.0887 1.3941 1.3918 1.522 1.0921 1.0941 1.0893 1.0878 1.0892 1.3874 1.3835 1.0802 1.3829 1.0806 1.3837 1.0807 1.0787 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 36 109.8111 108.2525 121.7271 109.6333 128.3911 102.6321 102.5669 107.1725 109.6981 109.5127 108.6844 112.0168 109.7056 101.8638 111.0295 109.2392 116.4903 109.6321 108.3277 102.8417 111.0408 108.6962 112.5936 112.9761 108.5612 111.4248 109.0696 108.2249 110.2698 109.6386 108.1303 123.1582 119.6429 117.1707 115.9423 108.2575 107.0896 109.4469 110.0232 105.5573 112.7317 111.7416 110.0763 107.5421 107.0588 107.4338 122.1738 116.2027 121.6199 122.2433 119.0274 118.7292 119.3775 120.059 120.5634 118.9883 120.4526 120.5589 110.2259 123.081 126.6925 119.3785 120.041 120.5793 114.9381 121.7752 123.2843 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -4.5529 113.2725 -126.2741 21.7719 146.4573 -94.1367 -16.6484 -135.1331 103.4881 29.4115 -91.2451 149.3987 -175.2892 -0.5646 92.2525 -145.7816 -28.3649 -81.4041 40.5618 157.9785 0.6309 -179.6356 174.9046 -5.3619 0.337 -179.1276 -0.3897 179.8887 0.0256 179.4811 -60.4603 178.2707 59.324 56.4195 -64.8495 176.2038 179.2035 57.9345 -61.0122 164.1929 -17.7966 45.4308 -136.5587 -75.3583 102.6522 -30.6047 88.9804 -147.5895 -151.5614 -31.9763 91.4538 85.0167 -155.3982 -31.9682 -54.9481 68.4433 -178.1729 61.0087 -175.5998 -62.216 -174.8981 -51.5066 61.8772 0.4026 179.6907 -177.6538 1.6342 -179.3907 0.685 -1.2627 178.8129 -59.1384 62.1197 -178.5946 178.0936 -60.6483 58.6374 62.5373 -176.2046 -56.9189 178.5217 -1.3613 -0.8067 179.3104 0.0611 -179.8051 179.9857 0.1195 179.9345 -0.4651 -0.1831 179.4173 -179.5731 0.8292 0.293 -179.3048 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2030.3181282663 36 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 568 RedAO= T EigKep= 2.04D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 6.64D-07 NBFU= 565 Berny optimization. local minimum Step number 12 out of a maximum of 211 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00114 0.00396 0.00507 0.00573 0.00997 0.01098 0.01522 0.01580 0.01831 0.02206 0.02259 0.02268 0.02283 0.02305 0.02307 0.02312 0.02493 0.02621 0.02646 0.03327 0.03534 0.04037 0.04406 0.04550 0.04827 0.04864 0.05177 0.05479 0.05593 0.05665 0.05762 0.06943 0.08379 0.08854 0.09015 0.09444 0.10467 0.11095 0.11214 0.12434 0.12702 0.15099 0.15604 0.15974 0.15991 0.15999 0.16003 0.16007 0.16027 0.16068 0.16684 0.19428 0.20930 0.21606 0.22255 0.22425 0.23422 0.24327 0.24714 0.24964 0.25039 0.25125 0.27629 0.28986 0.29736 0.30208 0.30604 0.30792 0.32778 0.33838 0.33978 0.34327 0.34446 0.34581 0.34820 0.34876 0.34911 0.34943 0.35043 0.35382 0.35895 0.35917 0.36026 0.36171 0.36393 0.38453 0.39630 0.40695 0.40852 0.41335 0.43589 0.44511 0.46031 0.48017 0.48376 0.48463 0.51467 0.54261 0.55027 0.55540 0.60993 0.67378 -7.05667276e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 3.32873 3.31595 2.67357 2.72607 2.68922 2.70465 2.56953 2.73785 2.55659 2.49862 2.49549 2.57744 2.92143 2.89638 2.88253 2.87885 2.07101 2.06849 2.05977 2.05793 2.05698 2.64872 2.64352 2.89446 2.06769 2.07135 2.06504 2.06242 2.06464 2.63345 2.62632 2.04282 2.62468 2.04287 2.62621 2.04462 2.03729 2.03952 1.90341 1.88291 2.12141 1.91084 2.24471 1.78863 1.79258 1.86554 1.91466 1.90796 1.89050 1.95637 1.92759 1.76936 1.91539 1.89299 2.05718 1.91204 1.90780 1.79297 1.92240 1.88384 1.96055 1.98018 1.91845 1.94428 1.90647 1.88156 1.91484 1.90336 1.91291 2.15834 2.07796 2.04658 2.01524 1.87011 1.87604 1.91380 1.92733 1.85368 1.95927 1.93482 1.92491 1.88233 1.87372 1.88608 2.13702 2.02355 2.12261 2.13337 2.06101 2.08879 2.07920 2.09769 2.10630 2.07256 2.10938 2.10123 1.92556 2.13916 2.21838 2.07944 2.09192 2.11181 2.00712 2.12374 2.15228 -0.16586 1.88020 -2.28692 0.47104 2.65909 -1.54099 -0.24123 -2.30316 1.84893 0.52288 -1.56896 2.61963 -3.04082 -0.00923 1.67552 -2.48954 -0.41212 -1.33324 0.78489 2.86231 0.00946 -3.11958 3.03104 -0.09800 0.00636 -3.12514 -0.00513 3.12320 -0.00096 3.13036 -1.02318 -3.13642 1.05149 1.00720 -1.10604 3.08186 -3.12739 1.04256 -1.05272 2.91856 -0.25023 0.85337 -2.31542 -1.25642 1.85798 -0.59529 1.46990 -2.62410 -2.68529 -0.62009 1.56909 1.40259 -2.81540 -0.62622 -1.01802 1.11941 3.10556 0.99379 3.13122 -1.16582 -3.09201 -0.95459 1.03156 0.00137 3.13853 -3.11347 0.02368 -3.13397 0.01307 -0.01785 3.12920 -1.14981 0.95658 3.04479 3.01940 -1.15739 0.93082 0.98262 3.08902 -1.10596 3.12467 -0.01565 -0.01276 3.13011 0.00111 -3.13809 3.13717 -0.00204 3.14039 -0.00501 -0.00249 3.13530 -3.13472 0.01070 0.00450 -3.13327 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00002 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -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 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00007 0.00012 0.00004 0.00002 -0.00010 0.00001 -0.00001 -0.00003 -0.00015 -0.00012 -0.00010 -0.00010 -0.00003 -0.00018 -0.00012 -0.00003 -0.00003 -0.00005 -0.00001 -0.00002 -0.00003 -0.00006 0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00004 -0.00004 -0.00006 -0.00004 -0.00001 -0.00008 -0.00003 -0.00011 -0.00002 0.00001 0.00001 -0.00008 -0.00006 0.00003 -0.00003 -0.00000 -0.00002 -0.00003 0.00005 -0.00007 -0.00008 -0.00008 0.00001 0.00017 0.00005 0.00002 -0.00004 -0.00009 0.00007 0.00000 -0.00003 -0.00002 -0.00003 0.00007 -0.00012 0.00012 -0.00011 -0.00005 0.00002 -0.00011 0.00015 0.00011 0.00005 0.00001 -0.00005 -0.00003 0.00008 -0.00005 0.00004 -0.00003 0.00002 0.00000 0.00001 -0.00005 0.00003 0.00000 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-0.00009 0.00003 -0.00011 -0.00009 0.00003 -0.00012 0.00012 0.00000 0.00012 0.00001 0.00003 0.00003 -0.00009 0.00003 0.00004 0.00004 0.00001 -0.00008 0.00009 0.00002 -0.00008 0.00010 -0.00001 -0.00010 0.00007 -0.00025 -0.00023 -0.00019 -0.00017 -0.00019 -0.00017 -0.00006 -0.00011 -0.00016 -0.00008 -0.00013 -0.00018 -0.00008 -0.00013 -0.00018 0.00012 0.00006 0.00001 0.00013 0.00006 0.00002 0.00010 0.00004 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00003 0.00002 0.00004 0.00004 -0.00015 -0.00015 -0.00014 -0.00006 -0.00007 -0.00006 -0.00001 -0.00002 -0.00000 -0.00003 -0.00001 -0.00000 0.00001 -0.00005 0.00001 -0.00005 0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00003 0.00003 -0.00003 -0.00003 0.00007 0.00010 0.00005 0.00002 -0.00007 0.00003 0.00001 -0.00004 -0.00008 -0.00007 -0.00004 -0.00003 0.00001 -0.00008 -0.00010 -0.00002 -0.00000 -0.00002 -0.00000 -0.00000 -0.00000 -0.00002 0.00003 0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 -0.00001 0.00001 0.00001 -0.00002 -0.00005 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00006 -0.00003 0.00002 0.00006 -0.00001 0.00001 -0.00001 0.00003 -0.00000 -0.00003 -0.00004 -0.00003 0.00000 0.00001 0.00003 0.00003 0.00002 -0.00007 0.00005 -0.00007 0.00009 -0.00002 0.00005 0.00001 -0.00006 0.00003 0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00010 0.00008 0.00002 -0.00001 -0.00000 -0.00009 0.00006 0.00003 -0.00003 0.00001 0.00001 0.00001 0.00001 -0.00002 -0.00003 -0.00005 0.00008 0.00001 -0.00000 -0.00001 0.00032 0.00029 0.00034 -0.00009 -0.00006 -0.00009 -0.00041 -0.00041 -0.00048 0.00036 0.00039 0.00037 -0.00004 -0.00007 -0.00051 -0.00063 -0.00066 -0.00047 -0.00059 -0.00063 0.00008 -0.00005 0.00004 -0.00008 0.00005 0.00002 -0.00004 0.00009 -0.00000 0.00002 0.00001 0.00013 0.00014 -0.00001 0.00011 0.00012 0.00003 0.00016 0.00017 -0.00017 -0.00009 -0.00013 -0.00004 -0.00015 -0.00006 -0.00016 -0.00022 -0.00015 -0.00019 -0.00024 -0.00018 -0.00017 -0.00023 -0.00016 -0.00028 -0.00026 -0.00028 -0.00025 -0.00024 -0.00026 -0.00026 -0.00025 -0.00026 0.00010 0.00009 0.00001 -0.00000 -0.00008 -0.00011 0.00000 -0.00003 -0.00063 -0.00058 -0.00059 -0.00065 -0.00061 -0.00062 -0.00062 -0.00057 -0.00058 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00004 -0.00002 -0.00001 -0.00002 -0.00002 0.00002 0.00001 -0.00000 -0.00001 3.32880 3.31605 2.67362 2.72609 2.68915 2.70468 2.56954 2.73781 2.55651 2.49855 2.49545 2.57741 2.92144 2.89630 2.88244 2.87883 2.07100 2.06848 2.05977 2.05792 2.05698 2.64870 2.64355 2.89447 2.06768 2.07135 2.06503 2.06242 2.06464 2.63345 2.62631 2.04282 2.62465 2.04285 2.62617 2.04461 2.03731 2.03953 1.90340 1.88286 2.12140 1.91083 2.24473 1.78862 1.79258 1.86552 1.91468 1.90790 1.89047 1.95639 1.92765 1.76936 1.91540 1.89299 2.05721 1.91204 1.90777 1.79293 1.92237 1.88384 1.96056 1.98021 1.91848 1.94431 1.90640 1.88161 1.91477 1.90345 1.91289 2.15840 2.07797 2.04652 2.01527 1.87011 1.87604 1.91379 1.92732 1.85367 1.95926 1.93485 1.92491 1.88235 1.87370 1.88606 2.13704 2.02345 2.12269 2.13339 2.06100 2.08878 2.07911 2.09775 2.10633 2.07254 2.10940 2.10125 1.92557 2.13917 2.21836 2.07942 2.09188 2.11189 2.00712 2.12374 2.15227 -0.16554 1.88049 -2.28658 0.47095 2.65904 -1.54108 -0.24164 -2.30357 1.84845 0.52324 -1.56857 2.62000 -3.04087 -0.00930 1.67502 -2.49017 -0.41278 -1.33371 0.78429 2.86168 0.00953 -3.11963 3.03108 -0.09809 0.00641 -3.12512 -0.00517 3.12329 -0.00096 3.13038 -1.02317 -3.13628 1.05163 1.00719 -1.10593 3.08198 -3.12735 1.04272 -1.05255 2.91838 -0.25032 0.85324 -2.31546 -1.25657 1.85791 -0.59545 1.46968 -2.62425 -2.68547 -0.62034 1.56891 1.40242 -2.81563 -0.62638 -1.01829 1.11915 3.10528 0.99354 3.13098 -1.16608 -3.09227 -0.95483 1.03130 0.00147 3.13861 -3.11346 0.02368 -3.13406 0.01296 -0.01785 3.12917 -1.15044 0.95600 3.04420 3.01875 -1.15800 0.93020 0.98201 3.08844 -1.10654 3.12466 -0.01565 -0.01275 3.13012 0.00110 -3.13808 3.13719 -0.00199 3.14037 -0.00502 -0.00251 3.13528 -3.13470 0.01072 0.00449 -3.13327 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.001651 0.000382 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.429143e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 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 1.7615 1.7547 1.4148 1.4426 1.4231 1.4312 1.3597 1.4488 1.3529 1.3222 1.3206 1.3639 1.546 1.5327 1.5254 1.5234 1.0959 1.0946 1.09 1.089 1.0885 1.4016 1.3989 1.5317 1.0942 1.0961 1.0928 1.0914 1.0926 1.3936 1.3898 1.081 1.3889 1.081 1.3897 1.082 1.0781 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 36 109.0574 107.8829 121.548 109.4829 128.6122 102.4808 102.7075 106.8874 109.7019 109.318 108.3175 112.0916 110.4427 101.377 109.7437 108.4605 117.8678 109.5516 109.3088 102.7296 110.1453 107.9359 112.3312 113.4558 109.9191 111.3991 109.2328 107.8055 109.7123 109.0545 109.6014 123.664 119.0583 117.2603 115.4646 107.1493 107.4894 109.6528 110.4281 106.2083 112.2578 110.8571 110.2892 107.8495 107.3562 108.0644 122.4423 115.9407 121.6165 122.2331 118.0874 119.6787 119.1293 120.1885 120.6822 118.7492 120.8589 120.3918 110.3266 122.5651 127.1038 119.1434 119.8584 120.9979 114.9992 121.6815 123.3166 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -9.5033 107.7276 -131.0307 26.9885 152.3548 -88.2923 -13.8215 -131.9615 105.9361 29.9591 -89.8947 150.0939 -174.2264 -0.5288 96.0003 -142.6403 -23.6128 -76.3888 44.9706 163.9981 0.5418 -178.7389 173.6655 -5.6152 0.3646 -179.0571 -0.2939 178.946 -0.0549 179.3562 -58.6238 -179.7034 60.2458 57.7081 -63.3714 176.5778 -179.186 59.7344 -60.3164 167.2211 -14.3373 48.8946 -132.6638 -71.9875 106.4541 -34.1078 84.219 -150.3501 -153.8556 -35.5288 89.9021 80.3624 -161.3108 -35.8799 -58.328 64.1376 177.9353 56.9401 179.4057 -66.7966 -177.1593 -54.6937 59.104 0.0787 179.8244 -178.3889 1.3569 -179.5635 0.7488 -1.0226 179.2897 -65.8794 54.808 174.4538 172.9988 -66.3137 53.3321 56.3001 176.9875 -63.3667 179.0302 -0.8967 -0.7312 179.342 0.0636 -179.7996 179.7465 -0.1167 179.9311 -0.2868 -0.1425 179.6397 -179.6062 0.6132 0.2576 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0445399080 0 0 0 0 0 0 0 0 0 0 0 0 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 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0.000000 6.305390 7.256238 3.454497 4.063880 6.021360 6.350908 6.945394 4.202165 2.922463 2.961186 5.657742 4.430993 2.192754 1.092772 5.377861 4.285986 6.053756 5.102166 6.404740 5.919636 6.869009 3.908030 2.246079 3.592959 6.346130 6.051441 3.083188 2.519033 0.000000 6.155640 6.455134 2.653639 4.127084 5.510438 5.665221 6.817057 3.649977 2.819043 3.439218 4.972251 3.702978 2.174286 1.091386 4.891800 3.134888 5.489112 3.988327 6.243954 5.096504 6.445496 3.805851 3.046157 4.360564 5.781754 5.062475 2.548267 3.080674 1.765334 0.000000 7.648758 8.045948 3.940891 5.276491 6.596302 6.570182 7.466257 5.081331 3.511370 4.200571 6.356370 5.379841 2.168021 1.092562 6.538852 4.902330 7.166236 5.698025 7.140616 6.784471 7.096468 4.306417 3.789436 4.822829 7.223945 6.515479 2.458144 2.533750 1.760727 1.767572 0.000000 4.907823 4.868962 2.277338 3.838411 4.637635 4.925333 6.540131 2.680275 3.507175 4.041690 3.621159 2.132944 3.820756 3.448605 3.367510 1.081013 3.854661 2.141931 5.715662 3.373633 6.065047 4.304018 3.960024 5.121878 4.305346 3.351053 3.922071 4.893602 3.924468 2.465621 4.188961 0.000000 2.784600 2.859374 5.807529 5.050229 6.619657 7.690138 8.506744 4.736591 6.734421 6.038711 5.257976 3.415795 7.648018 7.205266 2.150752 3.854695 1.081040 3.399151 7.216752 2.151763 8.692054 7.452506 5.754682 6.803756 4.779746 5.452394 8.222991 8.440628 6.923301 6.496887 8.134449 4.935684 0.000000 5.623778 2.871669 4.683195 5.691284 6.793520 7.214633 8.830428 4.682763 5.836747 6.030589 5.530470 3.420782 6.015650 5.182518 3.865085 2.155165 3.397935 1.081965 7.863265 2.150214 8.418667 6.719347 5.641792 7.109382 5.872896 5.171568 6.188087 7.037677 5.398069 4.123299 5.718188 2.480027 4.292297 0.000000 4.171431 8.952636 4.153717 2.786839 2.136050 3.239423 2.150311 3.397273 4.008600 3.600401 2.847820 4.649889 5.484254 6.496197 4.965551 5.877236 6.337237 7.080624 1.078089 7.261353 3.155062 3.538764 4.573541 3.407843 2.747038 3.830837 5.893109 5.708247 6.519507 6.550597 7.490341 6.036609 6.816120 8.014203 0.000000 7.602269 11.035531 4.837846 5.431379 3.131997 2.100476 2.154572 5.211810 4.625854 5.519174 4.471656 6.641021 5.428797 6.861270 7.617318 7.225135 8.912560 8.572413 3.137889 9.323138 1.079268 3.608488 6.557156 5.492039 5.169262 4.630780 5.060818 5.590001 7.451400 6.996182 7.466605 6.758234 9.703202 9.147581 4.167932 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4472205 0.1624016 0.1387594 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= 581 580 581 581 581 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 2011.5849892783 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 -0.0443665263 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2011.6117990626 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 -0.0445034473 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2013.1103853093 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 -0.0448194412 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2012.9351351836 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 -0.0447684592 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2013.2574280309 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 -0.0447364999 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2013.2474547497 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 -0.0447268793 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2013.2283849613 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 -0.0447303772 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2013.0636008206 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 -0.0447227702 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2013.0160495893 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 -0.0447229419 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2013.0610388072 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 -0.0447280113 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2013.1130719718 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 -0.0447307604 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= 2.25D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.16D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.40628539602 -1777.58733910093 -0.181053704910 -1777.87273392683 -0.285394825907 -1777.89498693925 -0.022253012411 -1777.91098494757 -0.015998008322 -1777.91171073362 -0.000725786054 -1777.91180394925 -0.000093215629 -1777.91181387316 -0.000009923906 -1777.91181446914 -0.000000595990 -1777.91181456679 -0.000000097642 -1777.91181457106 -0.000000004275 -1777.91181457276 -0.000000001699 -1777.91181457314 -0.000000000376 -1777.91181457304 0.000000000096 -1777.91181457315 -0.000000000106 -1777.91181457298 0.000000000161 -1777.91181457 16 1.772929763557e+03 -8.245980499951e+03 2.664865333463e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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. 6.50031252e-01 8.67187613e-01 3.19305089e-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 0.005626346 -0.009585073 0.010367796 0.007736350 0.012466901 0.000254974 -0.003360794 0.005409387 -0.013742604 0.004483750 -0.008151639 0.011777274 0.008785500 0.007057715 0.005324667 -0.003648298 0.006440612 -0.017762907 -0.006262151 -0.012808302 0.005885035 0.011264535 0.003323378 -0.004917530 -0.010045297 -0.004558683 0.002804898 -0.010452913 0.001679547 0.006753541 0.008267213 0.001580438 -0.002019440 -0.000620223 0.000482473 -0.000955564 -0.003046825 -0.000640902 -0.001233240 -0.000141718 0.003880329 0.000007521 -0.000691121 0.003690189 -0.003156604 -0.003775103 0.000503794 -0.004579186 0.003809570 0.001190751 0.003523789 -0.002161117 0.002915807 -0.004077378 0.008315290 0.000673492 0.015051036 -0.003245571 -0.005497242 -0.000019153 -0.011681388 -0.010432598 -0.008933800 0.002172080 -0.000596621 -0.000326357 0.001258663 0.000586217 -0.000982066 0.000602472 -0.000982524 0.000114893 -0.000767876 0.000478406 0.001586872 -0.001553939 0.001034082 -0.000361229 0.000543120 -0.000617178 -0.001736994 -0.001165475 -0.000780857 0.001421114 0.000682457 0.000187303 0.002209324 0.002298247 -0.000467248 -0.001343450 -0.002233525 0.001239828 -0.000521615 -0.001196233 -0.001694515 0.000343185 0.000397533 0.000058003 0.000347426 0.000184874 0.001073403 -0.000498868 -0.000035674 0.001061210 -0.000149186 -0.000342759 -0.000199887 -0.000456177 0.017762907 0.005312078 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1777.91624954480 -1777.91625138815 -0.000001843358 -1777.91625137542 0.000000012731 -1777.91625141479 -0.000000039370 -1777.91625141565 -0.000000000855 -1777.91625141622 -0.000000000573 -1777.91625141608 0.000000000140 -1777.91625141606 0.000000000022 -1777.91625141615 -0.000000000091 -1777.91625142 9 1.772270209430e+03 -8.211083782406e+03 2.647828980348e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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) PT54637.700S Tue Jul 13 07:11:54 2021 5.25867887e-01 9.00326640e-01 3.38301544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1777.9162514 6.678E-9 1.252E-5 8.422008,-10.1473646,1.7253565,-5.8073061,-0.5179043,-2.2572061 C01 [X(C14H15Cl2N3O2)] -0.5143034 0.9502124 0.1848285 0.000010010 -0.000001725 0.000012473 0.000007900 0.000014295 -0.000000321 -0.000000122 0.000011789 -0.000003153 0.000012233 -0.000011986 -0.000021279 0.000005582 -0.000016887 0.000026518 -0.000020420 -0.000018083 0.000006187 0.000010154 0.000011020 -0.000002055 0.000009680 0.000005462 0.000022883 0.000001219 0.000014029 0.000024648 -0.000021657 -0.000003929 -0.000024228 -0.000027552 -0.000008741 -0.000009769 -0.000012767 -0.000035536 0.000003354 0.000015105 -0.000009653 -0.000005310 0.000001933 -0.000003702 0.000001489 -0.000022464 0.000015302 -0.000026070 0.000005409 0.000013063 0.000002593 0.000025979 0.000007979 0.000020839 0.000007311 0.000007755 -0.000000166 -0.000008124 0.000009169 -0.000036041 -0.000024483 -0.000031235 -0.000004358 0.000027649 0.000031335 0.000007807 -0.000001663 -0.000001049 0.000000710 0.000003123 0.000001662 -0.000003194 0.000001200 0.000005487 0.000006439 -0.000001507 -0.000000836 -0.000000365 0.000011854 -0.000003583 -0.000000517 -0.000003702 0.000002452 0.000004790 -0.000002403 -0.000001165 0.000001837 -0.000004120 -0.000000350 -0.000001618 -0.000000167 0.000002950 0.000000237 0.000000869 0.000002263 -0.000001456 -0.000000966 0.000000805 -0.000002725 -0.000004241 -0.000000214 -0.000004620 -0.000001156 -0.000001598 0.000002080 0.000001720 -0.000005723 0.000003421 -0.000001415 -0.000000823 -0.000001059 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-INDIO PAULAPLA Optimization etaconazole_RR CONF99 gas 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_RR CONF99 gas 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_RR/gas/CONF99/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 1.7615 1.7547 1.4148 1.4426 1.4231 1.4312 1.3597 1.4488 1.3529 1.3222 1.3206 1.3639 1.546 1.5327 1.5254 1.5234 1.0959 1.0946 1.09 1.089 1.0885 1.4016 1.3989 1.5317 1.0942 1.0961 1.0928 1.0914 1.0926 1.3936 1.3898 1.081 1.3889 1.081 1.3897 1.082 1.0781 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 36 109.0574 107.8829 121.548 109.4829 128.6122 102.4808 102.7075 106.8874 109.7019 109.318 108.3175 112.0916 110.4427 101.377 109.7437 108.4605 117.8678 109.5516 109.3088 102.7296 110.1453 107.9359 112.3312 113.4558 109.9191 111.3991 109.2328 107.8055 109.7123 109.0545 109.6014 123.664 119.0583 117.2603 115.4646 107.1493 107.4894 109.6528 110.4281 106.2083 112.2578 110.8571 110.2892 107.8495 107.3562 108.0644 122.4423 115.9407 121.6165 122.2331 118.0874 119.6787 119.1293 120.1885 120.6822 118.7492 120.8589 120.3918 110.3266 122.5651 127.1038 119.1434 119.8584 120.9979 114.9992 121.6815 123.3166 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -9.5033 107.7276 -131.0307 26.9885 152.3548 -88.2923 -13.8215 -131.9615 105.9361 29.9591 -89.8947 150.0939 -174.2264 -0.5288 96.0003 -142.6403 -23.6128 -76.3888 44.9706 163.9981 0.5418 -178.7389 173.6655 -5.6152 0.3646 -179.0571 -0.2939 178.946 -0.0549 179.3562 -58.6238 -179.7034 60.2458 57.7081 -63.3714 176.5778 -179.186 59.7344 -60.3164 167.2211 -14.3373 48.8946 -132.6638 -71.9875 106.4541 -34.1078 84.219 -150.3501 -153.8556 -35.5288 89.9021 80.3624 -161.3108 -35.8799 -58.328 64.1376 177.9353 56.9401 179.4057 -66.7966 -177.1593 -54.6937 59.104 0.0787 179.8244 -178.3889 1.3569 -179.5635 0.7488 -1.0226 179.2897 -65.8794 54.808 174.4538 172.9988 -66.3137 53.3321 56.3001 176.9875 -63.3667 179.0302 -0.8967 -0.7312 179.342 0.0636 -179.7996 179.7465 -0.1167 179.9311 -0.2868 -0.1425 179.6397 -179.6062 0.6132 0.2576 -179.523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00116 0.00288 0.00355 0.00402 0.00588 0.00723 0.00815 0.01015 0.01318 0.01746 0.01784 0.02123 0.02303 0.02412 0.02501 0.02707 0.03032 0.03512 0.03670 0.03677 0.03763 0.03866 0.04272 0.04399 0.04589 0.04634 0.04961 0.05101 0.05232 0.05789 0.05977 0.07188 0.07239 0.07920 0.08253 0.09076 0.09526 0.09944 0.10131 0.10574 0.10788 0.11314 0.11565 0.11607 0.11787 0.12086 0.12262 0.14384 0.15173 0.15237 0.15831 0.16022 0.16132 0.17458 0.18404 0.19325 0.20115 0.20421 0.21421 0.21961 0.22798 0.23366 0.24021 0.24601 0.25256 0.25626 0.25825 0.26382 0.28267 0.28688 0.30129 0.31067 0.31155 0.32456 0.32590 0.33044 0.33381 0.33472 0.33608 0.34035 0.34366 0.34374 0.34864 0.34933 0.35223 0.36102 0.36337 0.36476 0.36796 0.37047 0.37246 0.38440 0.39317 0.41194 0.42708 0.45172 0.45755 0.46366 0.50336 0.50838 0.53180 0.60033 Angle between quadratic step and forces= 76.48 degrees. 1 2 0.00078995 0.00000048 0.00000035 0.00000004 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 3.32873 3.31595 2.67357 2.72607 2.68922 2.70465 2.56953 2.73785 2.55659 2.49862 2.49549 2.57744 2.92143 2.89638 2.88253 2.87885 2.07101 2.06849 2.05977 2.05793 2.05698 2.64872 2.64352 2.89446 2.06769 2.07135 2.06504 2.06242 2.06464 2.63345 2.62632 2.04282 2.62468 2.04287 2.62621 2.04462 2.03729 2.03952 1.90341 1.88291 2.12141 1.91084 2.24471 1.78863 1.79258 1.86554 1.91466 1.90796 1.89050 1.95637 1.92759 1.76936 1.91539 1.89299 2.05718 1.91204 1.90780 1.79297 1.92240 1.88384 1.96055 1.98018 1.91845 1.94428 1.90647 1.88156 1.91484 1.90336 1.91291 2.15834 2.07796 2.04658 2.01524 1.87011 1.87604 1.91380 1.92733 1.85368 1.95927 1.93482 1.92491 1.88233 1.87372 1.88608 2.13702 2.02355 2.12261 2.13337 2.06101 2.08879 2.07920 2.09769 2.10630 2.07256 2.10938 2.10123 1.92556 2.13916 2.21838 2.07944 2.09192 2.11181 2.00712 2.12374 2.15228 -0.16586 1.88020 -2.28692 0.47104 2.65909 -1.54099 -0.24123 -2.30316 1.84893 0.52288 -1.56896 2.61963 -3.04082 -0.00923 1.67552 -2.48954 -0.41212 -1.33324 0.78489 2.86231 0.00946 -3.11958 3.03104 -0.09800 0.00636 -3.12514 -0.00513 3.12320 -0.00096 3.13036 -1.02318 -3.13642 1.05149 1.00720 -1.10604 3.08186 -3.12739 1.04256 -1.05272 2.91856 -0.25023 0.85337 -2.31542 -1.25642 1.85798 -0.59529 1.46990 -2.62410 -2.68529 -0.62009 1.56909 1.40259 -2.81540 -0.62622 -1.01802 1.11941 3.10556 0.99379 3.13122 -1.16582 -3.09201 -0.95459 1.03156 0.00137 3.13853 -3.11347 0.02368 -3.13397 0.01307 -0.01785 3.12920 -1.14981 0.95658 3.04479 3.01940 -1.15739 0.93082 0.98262 3.08902 -1.10596 3.12467 -0.01565 -0.01276 3.13011 0.00111 -3.13809 3.13717 -0.00204 3.14039 -0.00501 -0.00249 3.13530 -3.13472 0.01070 0.00450 -3.13327 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00000 -0.00002 -0.00003 -0.00004 -0.00002 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00002 -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 0.00001 -0.00002 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00009 0.00010 0.00009 0.00005 -0.00011 0.00006 0.00002 -0.00008 -0.00007 -0.00008 -0.00004 -0.00001 -0.00004 -0.00004 -0.00015 -0.00007 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00008 -0.00022 -0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00003 -0.00007 -0.00009 0.00009 0.00007 -0.00009 -0.00001 -0.00002 0.00016 -0.00004 -0.00001 -0.00019 -0.00001 -0.00001 -0.00007 0.00025 0.00003 0.00004 -0.00007 0.00011 -0.00012 0.00014 -0.00009 0.00007 0.00001 -0.00007 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00002 -0.00003 0.00005 0.00002 0.00003 -0.00003 -0.00004 0.00001 -0.00010 0.00009 0.00003 -0.00001 -0.00002 -0.00008 0.00005 0.00004 -0.00002 -0.00000 0.00002 0.00002 0.00005 -0.00007 -0.00001 -0.00004 0.00006 0.00003 0.00000 -0.00003 0.00077 0.00066 0.00072 0.00003 0.00016 0.00013 -0.00127 -0.00125 -0.00133 0.00128 0.00148 0.00146 0.00008 -0.00005 -0.00102 -0.00119 -0.00128 -0.00087 -0.00104 -0.00112 0.00006 -0.00006 -0.00008 -0.00020 0.00002 0.00002 -0.00005 0.00008 0.00001 0.00001 0.00022 0.00036 0.00046 0.00014 0.00028 0.00038 0.00024 0.00038 0.00048 -0.00025 -0.00016 -0.00022 -0.00012 -0.00021 -0.00011 -0.00080 -0.00096 -0.00078 -0.00080 -0.00097 -0.00079 -0.00089 -0.00105 -0.00087 -0.00076 -0.00072 -0.00075 -0.00078 -0.00075 -0.00077 -0.00072 -0.00068 -0.00071 0.00013 0.00011 0.00003 0.00001 -0.00009 -0.00011 -0.00000 -0.00002 -0.00099 -0.00094 -0.00095 -0.00101 -0.00095 -0.00097 -0.00097 -0.00092 -0.00093 -0.00002 -0.00001 -0.00000 0.00001 -0.00002 0.00003 -0.00000 0.00004 -0.00002 -0.00002 -0.00003 -0.00003 0.00003 0.00003 -0.00001 -0.00002 0.00009 0.00010 0.00009 0.00005 -0.00011 0.00006 0.00002 -0.00008 -0.00007 -0.00008 -0.00004 -0.00001 -0.00004 -0.00004 -0.00015 -0.00007 0.00002 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00004 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00008 -0.00022 -0.00003 -0.00001 0.00002 -0.00002 -0.00002 -0.00004 0.00003 -0.00007 -0.00009 0.00009 0.00007 -0.00009 -0.00001 -0.00002 0.00016 -0.00004 -0.00001 -0.00019 -0.00001 -0.00001 -0.00007 0.00025 0.00003 0.00004 -0.00007 0.00011 -0.00012 0.00014 -0.00009 0.00007 0.00001 -0.00007 0.00003 -0.00002 0.00002 0.00002 -0.00004 -0.00002 -0.00003 0.00005 0.00002 0.00003 -0.00003 -0.00004 0.00001 -0.00010 0.00009 0.00003 -0.00001 -0.00002 -0.00008 0.00005 0.00004 -0.00002 -0.00000 0.00002 0.00002 0.00005 -0.00007 -0.00001 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2.07103 2.06851 2.05976 2.05794 2.05699 2.64870 2.64357 2.89447 2.06768 2.07136 2.06504 2.06243 2.06465 2.63348 2.62631 2.04283 2.62466 2.04285 2.62619 2.04461 2.03731 2.03953 1.90333 1.88269 2.12139 1.91083 2.24472 1.78861 1.79256 1.86550 1.91469 1.90789 1.89041 1.95646 1.92766 1.76927 1.91538 1.89297 2.05734 1.91199 1.90779 1.79278 1.92238 1.88382 1.96048 1.98042 1.91847 1.94432 1.90640 1.88167 1.91472 1.90350 1.91281 2.15841 2.07797 2.04651 2.01527 1.87009 1.87607 1.91383 1.92730 1.85366 1.95924 1.93487 1.92492 1.88236 1.87369 1.88604 2.13703 2.02345 2.12269 2.13340 2.06101 2.08877 2.07912 2.09773 2.10634 2.07255 2.10938 2.10125 1.92558 2.13921 2.21831 2.07943 2.09188 2.11187 2.00714 2.12374 2.15225 -0.16510 1.88086 -2.28620 0.47107 2.65925 -1.54086 -0.24250 -2.30441 1.84761 0.52417 -1.56748 2.62110 -3.04075 -0.00928 1.67450 -2.49074 -0.41340 -1.33410 0.78385 2.86118 0.00952 -3.11964 3.03096 -0.09820 0.00639 -3.12511 -0.00518 3.12328 -0.00094 3.13037 -1.02296 -3.13606 1.05195 1.00734 -1.10576 3.08225 -3.12715 1.04294 -1.05224 2.91831 -0.25039 0.85316 -2.31554 -1.25663 1.85786 -0.59609 1.46894 -2.62489 -2.68609 -0.62106 1.56830 1.40170 -2.81646 -0.62709 -1.01877 1.11869 3.10481 0.99301 3.13047 -1.16659 -3.09273 -0.95527 1.03085 0.00150 3.13864 -3.11344 0.02369 -3.13407 0.01296 -0.01785 3.12918 -1.15081 0.95564 3.04384 3.01839 -1.15835 0.92985 0.98165 3.08810 -1.10689 3.12464 -0.01566 -0.01277 3.13012 0.00109 -3.13807 3.13717 -0.00200 3.14037 -0.00502 -0.00252 3.13527 -3.13469 0.01073 0.00448 -3.13328 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000035 0.000007 0.003982 0.000790 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.034447e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 589 A 568 A 568 910 589 85 85 2013.1130719718 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 -0.0447307604 0.000000 5.379598 0.000000 4.581389 6.658803 0.000000 3.030338 6.783068 2.279586 0.000000 4.505260 8.217271 2.869340 2.838513 0.000000 5.785052 8.978935 3.189273 3.897654 1.359736 0.000000 6.071997 10.283752 4.431396 4.073530 2.194394 2.265565 0.000000 3.203153 6.090993 1.414792 1.423076 2.474560 3.344409 4.305883 0.000000 5.209738 7.747219 1.442573 2.310264 3.241881 3.500362 4.094367 2.327113 0.000000 4.316073 7.436321 2.296936 1.431238 3.608069 4.331563 4.389302 2.307479 1.525371 0.000000 3.446783 6.793985 2.422052 2.407897 1.448808 2.451405 3.602344 1.545953 3.313559 3.492502 0.000000 2.777841 4.559235 2.405305 2.452533 3.816799 4.664407 5.782397 1.532699 3.502326 3.298960 2.528698 0.000000 6.488889 8.218903 2.426234 3.695302 4.633885 4.605617 5.306831 3.618507 1.523420 2.611512 4.689626 4.473989 0.000000 6.574155 7.383471 2.984843 4.195596 5.668921 5.791855 6.648156 4.034788 2.583285 3.174449 5.365858 4.375615 1.531682 0.000000 1.761486 4.012352 3.727872 3.028238 4.580835 5.632694 6.484192 2.587560 4.662552 4.089921 3.245696 1.401644 5.705615 5.525412 0.000000 4.046743 4.013032 2.701409 3.601009 4.720694 5.271571 6.720836 2.527611 3.925466 4.076446 3.488720 1.398891 4.480189 4.062198 2.391167 0.000000 2.681875 2.716974 4.830339 4.360449 5.900409 6.883426 7.860417 3.867104 5.828986 5.284243 4.509114 2.440196 6.688339 6.244233 1.393561 2.773662 0.000000 4.542178 2.727373 4.081948 4.781902 6.008195 6.584452 8.056273 3.827252 5.252261 5.275991 4.686898 2.441784 5.668588 4.984483 2.783130 1.389789 2.418391 0.000000 4.755533 9.104106 3.733571 3.004335 1.352887 2.215010 1.320555 3.261343 3.636141 3.660656 2.525014 4.660784 5.058882 6.205158 5.234445 5.729347 6.612376 7.012811 0.000000 3.986343 1.754725 4.956260 5.071638 6.496594 7.280559 8.543796 4.336321 6.059632 5.771658 5.091068 2.804558 6.657859 5.998223 2.399060 2.391824 1.388920 1.389733 7.377576 0.000000 6.532800 10.150623 4.089826 4.447452 2.091461 1.322212 1.363923 4.268257 3.960918 4.693398 3.484194 5.712103 5.000964 6.368002 6.616614 6.417311 7.934499 7.763946 2.096797 8.425310 0.000000 5.643602 8.624794 2.069615 2.721371 2.757133 2.801567 3.161688 2.802768 1.095930 2.155623 3.305449 4.207272 2.150810 3.508974 5.323167 4.744848 6.580786 6.116769 2.978145 6.902443 2.998872 0.000000 4.445077 6.953979 2.773286 2.079829 4.580537 5.305755 5.483380 2.815326 2.189456 1.094599 4.225886 3.330122 2.767641 2.777387 4.018498 3.919553 5.015477 4.939787 4.714982 5.397249 5.752576 3.065906 0.000000 4.816701 8.398094 3.239198 2.048741 3.925639 4.645785 4.156991 3.193994 2.199641 1.089985 4.118603 4.279176 3.153562 3.899374 4.919747 5.148931 6.146068 6.334964 3.593047 6.749261 4.708198 2.408985 1.788623 0.000000 2.736220 6.671015 3.356991 2.684523 2.079527 3.261789 3.994979 2.170628 4.170731 4.009857 1.089007 2.761357 5.602712 6.190813 2.978107 3.919004 4.215903 4.931117 2.769261 5.038420 4.138080 4.185355 4.678391 4.535589 0.000000 4.108129 6.621769 2.669962 3.342815 2.061158 2.536057 4.229328 2.161844 3.826610 4.293173 1.088508 2.755886 5.009232 5.607013 3.577821 3.339028 4.641105 4.454372 3.345639 4.993920 3.783074 3.843244 4.941702 5.022267 1.779360 0.000000 7.122076 8.616703 2.672603 4.389747 4.712595 4.376692 5.374442 4.038049 2.121564 3.504266 4.867393 4.918137 1.094176 2.161150 6.250142 4.762590 7.213298 5.956053 5.286342 7.073246 4.802052 2.406260 3.786358 4.044756 5.882044 4.986934 0.000000 7.104559 9.144349 3.354085 4.181073 5.163618 5.120781 5.413066 4.406056 2.127425 2.895514 5.425861 5.364031 1.096111 2.172437 6.506851 5.493131 7.533067 6.668681 5.333142 7.588999 5.250460 2.441192 3.063094 3.066490 6.289943 5.862304 1.751635 0.000000 6.305390 7.256238 3.454497 4.063880 6.021360 6.350908 6.945394 4.202165 2.922463 2.961186 5.657742 4.430993 2.192754 1.092772 5.377861 4.285986 6.053756 5.102166 6.404740 5.919636 6.869009 3.908030 2.246079 3.592959 6.346130 6.051441 3.083188 2.519033 0.000000 6.155640 6.455134 2.653639 4.127084 5.510438 5.665221 6.817057 3.649977 2.819043 3.439218 4.972251 3.702978 2.174286 1.091386 4.891800 3.134888 5.489112 3.988327 6.243954 5.096504 6.445496 3.805851 3.046157 4.360564 5.781754 5.062475 2.548267 3.080674 1.765334 0.000000 7.648758 8.045948 3.940891 5.276491 6.596302 6.570182 7.466257 5.081331 3.511370 4.200571 6.356370 5.379841 2.168021 1.092562 6.538852 4.902330 7.166236 5.698025 7.140616 6.784471 7.096468 4.306417 3.789436 4.822829 7.223945 6.515479 2.458144 2.533750 1.760727 1.767572 0.000000 4.907823 4.868962 2.277338 3.838411 4.637635 4.925333 6.540131 2.680275 3.507175 4.041690 3.621159 2.132944 3.820756 3.448605 3.367510 1.081013 3.854661 2.141931 5.715662 3.373633 6.065047 4.304018 3.960024 5.121878 4.305346 3.351053 3.922071 4.893602 3.924468 2.465621 4.188961 0.000000 2.784600 2.859374 5.807529 5.050229 6.619657 7.690138 8.506744 4.736591 6.734421 6.038711 5.257976 3.415795 7.648018 7.205266 2.150752 3.854695 1.081040 3.399151 7.216752 2.151763 8.692054 7.452506 5.754682 6.803756 4.779746 5.452394 8.222991 8.440628 6.923301 6.496887 8.134449 4.935684 0.000000 5.623778 2.871669 4.683195 5.691284 6.793520 7.214633 8.830428 4.682763 5.836747 6.030589 5.530470 3.420782 6.015650 5.182518 3.865085 2.155165 3.397935 1.081965 7.863265 2.150214 8.418667 6.719347 5.641792 7.109382 5.872896 5.171568 6.188087 7.037677 5.398069 4.123299 5.718188 2.480027 4.292297 0.000000 4.171431 8.952636 4.153717 2.786839 2.136050 3.239423 2.150311 3.397273 4.008600 3.600401 2.847820 4.649889 5.484254 6.496197 4.965551 5.877236 6.337237 7.080624 1.078089 7.261353 3.155062 3.538764 4.573541 3.407843 2.747038 3.830837 5.893109 5.708247 6.519507 6.550597 7.490341 6.036609 6.816120 8.014203 0.000000 7.602269 11.035531 4.837846 5.431379 3.131997 2.100476 2.154572 5.211810 4.625854 5.519174 4.471656 6.641021 5.428797 6.861270 7.617318 7.225135 8.912560 8.572413 3.137889 9.323138 1.079268 3.608488 6.557156 5.492039 5.169262 4.630780 5.060818 5.590001 7.451400 6.996182 7.466605 6.758234 9.703202 9.147581 4.167932 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4472205 0.1624016 0.1387594 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= 2.25D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.16D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91625141615 -1777.91625142 1 1.772270209096e+03 -8.211083781780e+03 2.647828980056e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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 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. 11128 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1840250880 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 108 NMatS0= 108 NMatT0= 0 NMatD0= 108 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 79.86% of shell-pairs survive, threshold= 0.20 IRatSp=80. 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= 2.51D+02 6.63D+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= 5.26D+01 1.03D+00. 108 vectors produced by pass 2 Test12= 4.08D-14 1.00D-09 XBig12= 4.84D-01 5.94D-02. 108 vectors produced by pass 3 Test12= 4.08D-14 1.00D-09 XBig12= 2.89D-03 3.54D-03. 108 vectors produced by pass 4 Test12= 4.08D-14 1.00D-09 XBig12= 8.72D-06 2.73D-04. 101 vectors produced by pass 5 Test12= 4.08D-14 1.00D-09 XBig12= 1.69D-08 1.16D-05. 45 vectors produced by pass 6 Test12= 4.08D-14 1.00D-09 XBig12= 2.69D-11 3.20D-07. 3 vectors produced by pass 7 Test12= 4.08D-14 1.00D-09 XBig12= 3.59D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 689 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 276.923 2.063 193.705 -8.149 -21.778 164.375 374.504 1.113 293.697 -16.376 -57.300 276.624 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT50555.800S Tue Jul 13 08:57:19 2021 5.25867643e-01 9.00327191e-01 3.38300954e-01 2.76922824e+02 2.06266856e+00 1.93704505e+02 -8.14908211e+00 -2.17782647e+01 1.64375362e+02 -0.8395 0.0015 0.0018 0.0021 2.8089 3.4974 30.8912 37.9978 46.2934 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 30.8898 37.9956 46.2932 63.4386 67.9669 85.6090 91.9490 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0 0 0 0 0 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_RR/gas/CONF99/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction etaconazole_RR CONF99 gas 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 2013.1130719718 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 -0.0447307604 0.000000 5.379598 0.000000 4.581389 6.658803 0.000000 3.030338 6.783068 2.279586 0.000000 4.505260 8.217271 2.869340 2.838513 0.000000 5.785052 8.978935 3.189273 3.897654 1.359736 0.000000 6.071997 10.283752 4.431396 4.073530 2.194394 2.265565 0.000000 3.203153 6.090993 1.414792 1.423076 2.474560 3.344409 4.305883 0.000000 5.209738 7.747219 1.442573 2.310264 3.241881 3.500362 4.094367 2.327113 0.000000 4.316073 7.436321 2.296936 1.431238 3.608069 4.331563 4.389302 2.307479 1.525371 0.000000 3.446783 6.793985 2.422052 2.407897 1.448808 2.451405 3.602344 1.545953 3.313559 3.492502 0.000000 2.777841 4.559235 2.405305 2.452533 3.816799 4.664407 5.782397 1.532699 3.502326 3.298960 2.528698 0.000000 6.488889 8.218903 2.426234 3.695302 4.633885 4.605617 5.306831 3.618507 1.523420 2.611512 4.689626 4.473989 0.000000 6.574155 7.383471 2.984843 4.195596 5.668921 5.791855 6.648156 4.034788 2.583285 3.174449 5.365858 4.375615 1.531682 0.000000 1.761486 4.012352 3.727872 3.028238 4.580835 5.632694 6.484192 2.587560 4.662552 4.089921 3.245696 1.401644 5.705615 5.525412 0.000000 4.046743 4.013032 2.701409 3.601009 4.720694 5.271571 6.720836 2.527611 3.925466 4.076446 3.488720 1.398891 4.480189 4.062198 2.391167 0.000000 2.681875 2.716974 4.830339 4.360449 5.900409 6.883426 7.860417 3.867104 5.828986 5.284243 4.509114 2.440196 6.688339 6.244233 1.393561 2.773662 0.000000 4.542178 2.727373 4.081948 4.781902 6.008195 6.584452 8.056273 3.827252 5.252261 5.275991 4.686898 2.441784 5.668588 4.984483 2.783130 1.389789 2.418391 0.000000 4.755533 9.104106 3.733571 3.004335 1.352887 2.215010 1.320555 3.261343 3.636141 3.660656 2.525014 4.660784 5.058882 6.205158 5.234445 5.729347 6.612376 7.012811 0.000000 3.986343 1.754725 4.956260 5.071638 6.496594 7.280559 8.543796 4.336321 6.059632 5.771658 5.091068 2.804558 6.657859 5.998223 2.399060 2.391824 1.388920 1.389733 7.377576 0.000000 6.532800 10.150623 4.089826 4.447452 2.091461 1.322212 1.363923 4.268257 3.960918 4.693398 3.484194 5.712103 5.000964 6.368002 6.616614 6.417311 7.934499 7.763946 2.096797 8.425310 0.000000 5.643602 8.624794 2.069615 2.721371 2.757133 2.801567 3.161688 2.802768 1.095930 2.155623 3.305449 4.207272 2.150810 3.508974 5.323167 4.744848 6.580786 6.116769 2.978145 6.902443 2.998872 0.000000 4.445077 6.953979 2.773286 2.079829 4.580537 5.305755 5.483380 2.815326 2.189456 1.094599 4.225886 3.330122 2.767641 2.777387 4.018498 3.919553 5.015477 4.939787 4.714982 5.397249 5.752576 3.065906 0.000000 4.816701 8.398094 3.239198 2.048741 3.925639 4.645785 4.156991 3.193994 2.199641 1.089985 4.118603 4.279176 3.153562 3.899374 4.919747 5.148931 6.146068 6.334964 3.593047 6.749261 4.708198 2.408985 1.788623 0.000000 2.736220 6.671015 3.356991 2.684523 2.079527 3.261789 3.994979 2.170628 4.170731 4.009857 1.089007 2.761357 5.602712 6.190813 2.978107 3.919004 4.215903 4.931117 2.769261 5.038420 4.138080 4.185355 4.678391 4.535589 0.000000 4.108129 6.621769 2.669962 3.342815 2.061158 2.536057 4.229328 2.161844 3.826610 4.293173 1.088508 2.755886 5.009232 5.607013 3.577821 3.339028 4.641105 4.454372 3.345639 4.993920 3.783074 3.843244 4.941702 5.022267 1.779360 0.000000 7.122076 8.616703 2.672603 4.389747 4.712595 4.376692 5.374442 4.038049 2.121564 3.504266 4.867393 4.918137 1.094176 2.161150 6.250142 4.762590 7.213298 5.956053 5.286342 7.073246 4.802052 2.406260 3.786358 4.044756 5.882044 4.986934 0.000000 7.104559 9.144349 3.354085 4.181073 5.163618 5.120781 5.413066 4.406056 2.127425 2.895514 5.425861 5.364031 1.096111 2.172437 6.506851 5.493131 7.533067 6.668681 5.333142 7.588999 5.250460 2.441192 3.063094 3.066490 6.289943 5.862304 1.751635 0.000000 6.305390 7.256238 3.454497 4.063880 6.021360 6.350908 6.945394 4.202165 2.922463 2.961186 5.657742 4.430993 2.192754 1.092772 5.377861 4.285986 6.053756 5.102166 6.404740 5.919636 6.869009 3.908030 2.246079 3.592959 6.346130 6.051441 3.083188 2.519033 0.000000 6.155640 6.455134 2.653639 4.127084 5.510438 5.665221 6.817057 3.649977 2.819043 3.439218 4.972251 3.702978 2.174286 1.091386 4.891800 3.134888 5.489112 3.988327 6.243954 5.096504 6.445496 3.805851 3.046157 4.360564 5.781754 5.062475 2.548267 3.080674 1.765334 0.000000 7.648758 8.045948 3.940891 5.276491 6.596302 6.570182 7.466257 5.081331 3.511370 4.200571 6.356370 5.379841 2.168021 1.092562 6.538852 4.902330 7.166236 5.698025 7.140616 6.784471 7.096468 4.306417 3.789436 4.822829 7.223945 6.515479 2.458144 2.533750 1.760727 1.767572 0.000000 4.907823 4.868962 2.277338 3.838411 4.637635 4.925333 6.540131 2.680275 3.507175 4.041690 3.621159 2.132944 3.820756 3.448605 3.367510 1.081013 3.854661 2.141931 5.715662 3.373633 6.065047 4.304018 3.960024 5.121878 4.305346 3.351053 3.922071 4.893602 3.924468 2.465621 4.188961 0.000000 2.784600 2.859374 5.807529 5.050229 6.619657 7.690138 8.506744 4.736591 6.734421 6.038711 5.257976 3.415795 7.648018 7.205266 2.150752 3.854695 1.081040 3.399151 7.216752 2.151763 8.692054 7.452506 5.754682 6.803756 4.779746 5.452394 8.222991 8.440628 6.923301 6.496887 8.134449 4.935684 0.000000 5.623778 2.871669 4.683195 5.691284 6.793520 7.214633 8.830428 4.682763 5.836747 6.030589 5.530470 3.420782 6.015650 5.182518 3.865085 2.155165 3.397935 1.081965 7.863265 2.150214 8.418667 6.719347 5.641792 7.109382 5.872896 5.171568 6.188087 7.037677 5.398069 4.123299 5.718188 2.480027 4.292297 0.000000 4.171431 8.952636 4.153717 2.786839 2.136050 3.239423 2.150311 3.397273 4.008600 3.600401 2.847820 4.649889 5.484254 6.496197 4.965551 5.877236 6.337237 7.080624 1.078089 7.261353 3.155062 3.538764 4.573541 3.407843 2.747038 3.830837 5.893109 5.708247 6.519507 6.550597 7.490341 6.036609 6.816120 8.014203 0.000000 7.602269 11.035531 4.837846 5.431379 3.131997 2.100476 2.154572 5.211810 4.625854 5.519174 4.471656 6.641021 5.428797 6.861270 7.617318 7.225135 8.912560 8.572413 3.137889 9.323138 1.079268 3.608488 6.557156 5.492039 5.169262 4.630780 5.060818 5.590001 7.451400 6.996182 7.466605 6.758234 9.703202 9.147581 4.167932 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4472205 0.1624016 0.1387594 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= 2.25D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.16D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91625141605 -1777.91625142 1 1.772270209410e+03 -8.211083781610e+03 2.647828979572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 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. PT351.400S Tue Jul 13 08:58:06 2021 GINC-INDIO PAULAPLA 13-Jul-2021 0 Wavefunction etaconazole_RR CONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9162514 RMSD=5.574e-09 Dipole=-0.5143028,0.9502122,0.1848291 Quadrupole=8.4220107,-10.1473665,1.7253558,-5.8073053,-0.5179033,-2.2572045 PG=C01 [X(C14H15Cl2N3O2)] 0 2.1741281157 -0.3091874593 1.9546190594 0 3.013646104 4.610667772 -0.0529427531 0 -1.4529515367 -0.2641288671 -0.8438427316 0 -0.6947367802 -0.92887642 1.2005968788 0 -0.2756061091 -2.8806662083 -0.8173238193 0 -0.9587199941 -3.2165579573 -1.9440071763 0 -1.4381237732 -4.6572006248 -0.2624879145 0 -0.2785712347 -0.5137538989 -0.0954070515 0 -2.5953122508 -0.7332023896 -0.0981890939 0 -2.0858946928 -0.6206451973 1.335192158 0 0.516795912 -1.6699853483 -0.7438601587 0 0.5722515266 0.7601890333 -0.0470869907 0 -3.8277331703 0.0761110248 -0.4815421951 0 -3.7193658047 1.5873071855 -0.2566131753 0 1.661129594 0.9349252497 0.8180236865 0 0.2807519311 1.8057862193 -0.9294992977 0 2.4083798641 2.1111903035 0.823535232 0 1.014558576 2.9859021683 -0.9486830878 0 -0.5832067943 -3.7497403084 0.1728247549 0 2.0741237203 3.1286775221 -0.0608241142 0 -1.6340409829 -4.2866197004 -1.5603989656 0 -2.7625479586 -1.7875051663 -0.3462616607 0 -2.2109286301 0.3873986709 1.7430656867 0 -2.527917415 -1.3523320689 2.0114449466 0 1.418143647 -1.8657724623 -0.1649162396 0 0.7890920324 -1.3882627444 -1.7594073563 0 -4.0301326879 -0.1251366285 -1.5378356632 0 -4.6775978828 -0.3337416409 0.07631949 0 -3.6394156291 1.8434278595 0.8027077317 0 -2.8442002158 1.9942315344 -0.7661431428 0 -4.6050637618 2.0931066766 -0.6482727244 0 -0.5491287922 1.6803909857 -1.6107950339 0 3.2372593498 2.2254365684 1.5080460786 0 0.7675434878 3.781850543 -1.6386815993 0 -0.1731300581 -3.6662524081 1.1663757886 0 -2.2807567829 -4.8219974809 -2.2385936613 Gaussian 16 13-Jul-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 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_RR/gas/CONF99/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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_RR CONF99 gas 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 2013.1130719718 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 -0.0447307604 0.000000 5.379598 0.000000 4.581389 6.658803 0.000000 3.030338 6.783068 2.279586 0.000000 4.505260 8.217271 2.869340 2.838513 0.000000 5.785052 8.978935 3.189273 3.897654 1.359736 0.000000 6.071997 10.283752 4.431396 4.073530 2.194394 2.265565 0.000000 3.203153 6.090993 1.414792 1.423076 2.474560 3.344409 4.305883 0.000000 5.209738 7.747219 1.442573 2.310264 3.241881 3.500362 4.094367 2.327113 0.000000 4.316073 7.436321 2.296936 1.431238 3.608069 4.331563 4.389302 2.307479 1.525371 0.000000 3.446783 6.793985 2.422052 2.407897 1.448808 2.451405 3.602344 1.545953 3.313559 3.492502 0.000000 2.777841 4.559235 2.405305 2.452533 3.816799 4.664407 5.782397 1.532699 3.502326 3.298960 2.528698 0.000000 6.488889 8.218903 2.426234 3.695302 4.633885 4.605617 5.306831 3.618507 1.523420 2.611512 4.689626 4.473989 0.000000 6.574155 7.383471 2.984843 4.195596 5.668921 5.791855 6.648156 4.034788 2.583285 3.174449 5.365858 4.375615 1.531682 0.000000 1.761486 4.012352 3.727872 3.028238 4.580835 5.632694 6.484192 2.587560 4.662552 4.089921 3.245696 1.401644 5.705615 5.525412 0.000000 4.046743 4.013032 2.701409 3.601009 4.720694 5.271571 6.720836 2.527611 3.925466 4.076446 3.488720 1.398891 4.480189 4.062198 2.391167 0.000000 2.681875 2.716974 4.830339 4.360449 5.900409 6.883426 7.860417 3.867104 5.828986 5.284243 4.509114 2.440196 6.688339 6.244233 1.393561 2.773662 0.000000 4.542178 2.727373 4.081948 4.781902 6.008195 6.584452 8.056273 3.827252 5.252261 5.275991 4.686898 2.441784 5.668588 4.984483 2.783130 1.389789 2.418391 0.000000 4.755533 9.104106 3.733571 3.004335 1.352887 2.215010 1.320555 3.261343 3.636141 3.660656 2.525014 4.660784 5.058882 6.205158 5.234445 5.729347 6.612376 7.012811 0.000000 3.986343 1.754725 4.956260 5.071638 6.496594 7.280559 8.543796 4.336321 6.059632 5.771658 5.091068 2.804558 6.657859 5.998223 2.399060 2.391824 1.388920 1.389733 7.377576 0.000000 6.532800 10.150623 4.089826 4.447452 2.091461 1.322212 1.363923 4.268257 3.960918 4.693398 3.484194 5.712103 5.000964 6.368002 6.616614 6.417311 7.934499 7.763946 2.096797 8.425310 0.000000 5.643602 8.624794 2.069615 2.721371 2.757133 2.801567 3.161688 2.802768 1.095930 2.155623 3.305449 4.207272 2.150810 3.508974 5.323167 4.744848 6.580786 6.116769 2.978145 6.902443 2.998872 0.000000 4.445077 6.953979 2.773286 2.079829 4.580537 5.305755 5.483380 2.815326 2.189456 1.094599 4.225886 3.330122 2.767641 2.777387 4.018498 3.919553 5.015477 4.939787 4.714982 5.397249 5.752576 3.065906 0.000000 4.816701 8.398094 3.239198 2.048741 3.925639 4.645785 4.156991 3.193994 2.199641 1.089985 4.118603 4.279176 3.153562 3.899374 4.919747 5.148931 6.146068 6.334964 3.593047 6.749261 4.708198 2.408985 1.788623 0.000000 2.736220 6.671015 3.356991 2.684523 2.079527 3.261789 3.994979 2.170628 4.170731 4.009857 1.089007 2.761357 5.602712 6.190813 2.978107 3.919004 4.215903 4.931117 2.769261 5.038420 4.138080 4.185355 4.678391 4.535589 0.000000 4.108129 6.621769 2.669962 3.342815 2.061158 2.536057 4.229328 2.161844 3.826610 4.293173 1.088508 2.755886 5.009232 5.607013 3.577821 3.339028 4.641105 4.454372 3.345639 4.993920 3.783074 3.843244 4.941702 5.022267 1.779360 0.000000 7.122076 8.616703 2.672603 4.389747 4.712595 4.376692 5.374442 4.038049 2.121564 3.504266 4.867393 4.918137 1.094176 2.161150 6.250142 4.762590 7.213298 5.956053 5.286342 7.073246 4.802052 2.406260 3.786358 4.044756 5.882044 4.986934 0.000000 7.104559 9.144349 3.354085 4.181073 5.163618 5.120781 5.413066 4.406056 2.127425 2.895514 5.425861 5.364031 1.096111 2.172437 6.506851 5.493131 7.533067 6.668681 5.333142 7.588999 5.250460 2.441192 3.063094 3.066490 6.289943 5.862304 1.751635 0.000000 6.305390 7.256238 3.454497 4.063880 6.021360 6.350908 6.945394 4.202165 2.922463 2.961186 5.657742 4.430993 2.192754 1.092772 5.377861 4.285986 6.053756 5.102166 6.404740 5.919636 6.869009 3.908030 2.246079 3.592959 6.346130 6.051441 3.083188 2.519033 0.000000 6.155640 6.455134 2.653639 4.127084 5.510438 5.665221 6.817057 3.649977 2.819043 3.439218 4.972251 3.702978 2.174286 1.091386 4.891800 3.134888 5.489112 3.988327 6.243954 5.096504 6.445496 3.805851 3.046157 4.360564 5.781754 5.062475 2.548267 3.080674 1.765334 0.000000 7.648758 8.045948 3.940891 5.276491 6.596302 6.570182 7.466257 5.081331 3.511370 4.200571 6.356370 5.379841 2.168021 1.092562 6.538852 4.902330 7.166236 5.698025 7.140616 6.784471 7.096468 4.306417 3.789436 4.822829 7.223945 6.515479 2.458144 2.533750 1.760727 1.767572 0.000000 4.907823 4.868962 2.277338 3.838411 4.637635 4.925333 6.540131 2.680275 3.507175 4.041690 3.621159 2.132944 3.820756 3.448605 3.367510 1.081013 3.854661 2.141931 5.715662 3.373633 6.065047 4.304018 3.960024 5.121878 4.305346 3.351053 3.922071 4.893602 3.924468 2.465621 4.188961 0.000000 2.784600 2.859374 5.807529 5.050229 6.619657 7.690138 8.506744 4.736591 6.734421 6.038711 5.257976 3.415795 7.648018 7.205266 2.150752 3.854695 1.081040 3.399151 7.216752 2.151763 8.692054 7.452506 5.754682 6.803756 4.779746 5.452394 8.222991 8.440628 6.923301 6.496887 8.134449 4.935684 0.000000 5.623778 2.871669 4.683195 5.691284 6.793520 7.214633 8.830428 4.682763 5.836747 6.030589 5.530470 3.420782 6.015650 5.182518 3.865085 2.155165 3.397935 1.081965 7.863265 2.150214 8.418667 6.719347 5.641792 7.109382 5.872896 5.171568 6.188087 7.037677 5.398069 4.123299 5.718188 2.480027 4.292297 0.000000 4.171431 8.952636 4.153717 2.786839 2.136050 3.239423 2.150311 3.397273 4.008600 3.600401 2.847820 4.649889 5.484254 6.496197 4.965551 5.877236 6.337237 7.080624 1.078089 7.261353 3.155062 3.538764 4.573541 3.407843 2.747038 3.830837 5.893109 5.708247 6.519507 6.550597 7.490341 6.036609 6.816120 8.014203 0.000000 7.602269 11.035531 4.837846 5.431379 3.131997 2.100476 2.154572 5.211810 4.625854 5.519174 4.471656 6.641021 5.428797 6.861270 7.617318 7.225135 8.912560 8.572413 3.137889 9.323138 1.079268 3.608488 6.557156 5.492039 5.169262 4.630780 5.060818 5.590001 7.451400 6.996182 7.466605 6.758234 9.703202 9.147581 4.167932 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4472205 0.1624016 0.1387594 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= 2.25D-06 NBF= 568 NBsUse= 565 1.00D-06 EigRej= 7.16D-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= 581 581 581 581 581 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.91625141606 -1777.91625142 1 1.772270209410e+03 -8.211083781610e+03 2.647828979572e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1839545914 LenY= 1839198404 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9751 249.21 0.0044 0.000 83 86 0.39943 83 87 -0.10121 84 87 0.18588 85 86 0.17693 85 87 0.49652 -1777.73342142 2 Singlet-A 5.3791 230.49 0.0805 0.000 81 86 -0.14767 82 86 0.14734 83 87 -0.12538 84 86 -0.34287 85 86 0.54116 85 87 -0.15099 3 Singlet-A 5.5019 225.35 0.0097 0.000 81 86 0.12970 81 87 0.12796 82 86 -0.13382 83 87 -0.26499 84 86 0.33562 84 87 0.40225 85 86 0.15973 85 87 -0.24119 4 Singlet-A 5.5532 223.27 0.0625 0.000 81 86 -0.15300 81 87 0.14866 82 86 0.15584 82 87 -0.15215 83 86 0.20049 83 87 0.11480 84 86 -0.28934 84 87 0.41638 85 86 -0.26832 85 87 -0.12390 5 Singlet-A 5.7047 217.34 0.0074 0.000 80 86 0.12878 81 86 -0.32137 82 86 0.41939 83 86 0.18315 83 87 -0.14051 84 86 0.35035 84 87 -0.11168 6 Singlet-A 5.7872 214.24 0.0065 0.000 79 87 0.10688 81 87 -0.34488 82 87 0.44266 83 87 0.27002 84 87 0.21049 85 87 -0.16982 7 Singlet-A 5.8122 213.32 0.0027 0.000 84 88 0.21253 85 88 0.61020 85 89 0.22168 8 Singlet-A 5.8962 210.28 0.0013 0.000 81 86 0.47296 81 88 -0.11610 81 89 0.16442 82 86 0.36315 82 88 -0.14716 82 89 0.20047 9 Singlet-A 6.0321 205.54 0.0411 0.000 80 86 0.65469 83 86 -0.16900 10 Singlet-A 6.0608 204.57 0.0089 0.000 81 87 0.53388 82 87 0.41155 PT23607.200S Tue Jul 13 09:47:20 2021 GINC-INDIO PAULAPLA 13-Jul-2021 0 Electronic spectrum etaconazole_RRCONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9162514 RMSD=7.161e-09 PG=C01 [X(C14H15Cl2N3O2)] 0 2.1741281157 -0.3091874593 1.9546190594 0 3.013646104 4.610667772 -0.0529427531 0 -1.4529515367 -0.2641288671 -0.8438427316 0 -0.6947367802 -0.92887642 1.2005968788 0 -0.2756061091 -2.8806662083 -0.8173238193 0 -0.9587199941 -3.2165579573 -1.9440071763 0 -1.4381237732 -4.6572006248 -0.2624879145 0 -0.2785712347 -0.5137538989 -0.0954070515 0 -2.5953122508 -0.7332023896 -0.0981890939 0 -2.0858946928 -0.6206451973 1.335192158 0 0.516795912 -1.6699853483 -0.7438601587 0 0.5722515266 0.7601890333 -0.0470869907 0 -3.8277331703 0.0761110248 -0.4815421951 0 -3.7193658047 1.5873071855 -0.2566131753 0 1.661129594 0.9349252497 0.8180236865 0 0.2807519311 1.8057862193 -0.9294992977 0 2.4083798641 2.1111903035 0.823535232 0 1.014558576 2.9859021683 -0.9486830878 0 -0.5832067943 -3.7497403084 0.1728247549 0 2.0741237203 3.1286775221 -0.0608241142 0 -1.6340409829 -4.2866197004 -1.5603989656 0 -2.7625479586 -1.7875051663 -0.3462616607 0 -2.2109286301 0.3873986709 1.7430656867 0 -2.527917415 -1.3523320689 2.0114449466 0 1.418143647 -1.8657724623 -0.1649162396 0 0.7890920324 -1.3882627444 -1.7594073563 0 -4.0301326879 -0.1251366285 -1.5378356632 0 -4.6775978828 -0.3337416409 0.07631949 0 -3.6394156291 1.8434278595 0.8027077317 0 -2.8442002158 1.9942315344 -0.7661431428 0 -4.6050637618 2.0931066766 -0.6482727244 0 -0.5491287922 1.6803909857 -1.6107950339 0 3.2372593498 2.2254365684 1.5080460786 0 0.7675434878 3.781850543 -1.6386815993 0 -0.1731300581 -3.6662524081 1.1663757886 0 -2.2807567829 -4.8219974809 -2.2385936613 Gaussian 16 13-Jul-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 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_RR/gas/CONF99/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point etaconazole_RR CONF99 gas 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 2013.1130719718 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 -0.0447307604 0.000000 5.379598 0.000000 4.581389 6.658803 0.000000 3.030338 6.783068 2.279586 0.000000 4.505260 8.217271 2.869340 2.838513 0.000000 5.785052 8.978935 3.189273 3.897654 1.359736 0.000000 6.071997 10.283752 4.431396 4.073530 2.194394 2.265565 0.000000 3.203153 6.090993 1.414792 1.423076 2.474560 3.344409 4.305883 0.000000 5.209738 7.747219 1.442573 2.310264 3.241881 3.500362 4.094367 2.327113 0.000000 4.316073 7.436321 2.296936 1.431238 3.608069 4.331563 4.389302 2.307479 1.525371 0.000000 3.446783 6.793985 2.422052 2.407897 1.448808 2.451405 3.602344 1.545953 3.313559 3.492502 0.000000 2.777841 4.559235 2.405305 2.452533 3.816799 4.664407 5.782397 1.532699 3.502326 3.298960 2.528698 0.000000 6.488889 8.218903 2.426234 3.695302 4.633885 4.605617 5.306831 3.618507 1.523420 2.611512 4.689626 4.473989 0.000000 6.574155 7.383471 2.984843 4.195596 5.668921 5.791855 6.648156 4.034788 2.583285 3.174449 5.365858 4.375615 1.531682 0.000000 1.761486 4.012352 3.727872 3.028238 4.580835 5.632694 6.484192 2.587560 4.662552 4.089921 3.245696 1.401644 5.705615 5.525412 0.000000 4.046743 4.013032 2.701409 3.601009 4.720694 5.271571 6.720836 2.527611 3.925466 4.076446 3.488720 1.398891 4.480189 4.062198 2.391167 0.000000 2.681875 2.716974 4.830339 4.360449 5.900409 6.883426 7.860417 3.867104 5.828986 5.284243 4.509114 2.440196 6.688339 6.244233 1.393561 2.773662 0.000000 4.542178 2.727373 4.081948 4.781902 6.008195 6.584452 8.056273 3.827252 5.252261 5.275991 4.686898 2.441784 5.668588 4.984483 2.783130 1.389789 2.418391 0.000000 4.755533 9.104106 3.733571 3.004335 1.352887 2.215010 1.320555 3.261343 3.636141 3.660656 2.525014 4.660784 5.058882 6.205158 5.234445 5.729347 6.612376 7.012811 0.000000 3.986343 1.754725 4.956260 5.071638 6.496594 7.280559 8.543796 4.336321 6.059632 5.771658 5.091068 2.804558 6.657859 5.998223 2.399060 2.391824 1.388920 1.389733 7.377576 0.000000 6.532800 10.150623 4.089826 4.447452 2.091461 1.322212 1.363923 4.268257 3.960918 4.693398 3.484194 5.712103 5.000964 6.368002 6.616614 6.417311 7.934499 7.763946 2.096797 8.425310 0.000000 5.643602 8.624794 2.069615 2.721371 2.757133 2.801567 3.161688 2.802768 1.095930 2.155623 3.305449 4.207272 2.150810 3.508974 5.323167 4.744848 6.580786 6.116769 2.978145 6.902443 2.998872 0.000000 4.445077 6.953979 2.773286 2.079829 4.580537 5.305755 5.483380 2.815326 2.189456 1.094599 4.225886 3.330122 2.767641 2.777387 4.018498 3.919553 5.015477 4.939787 4.714982 5.397249 5.752576 3.065906 0.000000 4.816701 8.398094 3.239198 2.048741 3.925639 4.645785 4.156991 3.193994 2.199641 1.089985 4.118603 4.279176 3.153562 3.899374 4.919747 5.148931 6.146068 6.334964 3.593047 6.749261 4.708198 2.408985 1.788623 0.000000 2.736220 6.671015 3.356991 2.684523 2.079527 3.261789 3.994979 2.170628 4.170731 4.009857 1.089007 2.761357 5.602712 6.190813 2.978107 3.919004 4.215903 4.931117 2.769261 5.038420 4.138080 4.185355 4.678391 4.535589 0.000000 4.108129 6.621769 2.669962 3.342815 2.061158 2.536057 4.229328 2.161844 3.826610 4.293173 1.088508 2.755886 5.009232 5.607013 3.577821 3.339028 4.641105 4.454372 3.345639 4.993920 3.783074 3.843244 4.941702 5.022267 1.779360 0.000000 7.122076 8.616703 2.672603 4.389747 4.712595 4.376692 5.374442 4.038049 2.121564 3.504266 4.867393 4.918137 1.094176 2.161150 6.250142 4.762590 7.213298 5.956053 5.286342 7.073246 4.802052 2.406260 3.786358 4.044756 5.882044 4.986934 0.000000 7.104559 9.144349 3.354085 4.181073 5.163618 5.120781 5.413066 4.406056 2.127425 2.895514 5.425861 5.364031 1.096111 2.172437 6.506851 5.493131 7.533067 6.668681 5.333142 7.588999 5.250460 2.441192 3.063094 3.066490 6.289943 5.862304 1.751635 0.000000 6.305390 7.256238 3.454497 4.063880 6.021360 6.350908 6.945394 4.202165 2.922463 2.961186 5.657742 4.430993 2.192754 1.092772 5.377861 4.285986 6.053756 5.102166 6.404740 5.919636 6.869009 3.908030 2.246079 3.592959 6.346130 6.051441 3.083188 2.519033 0.000000 6.155640 6.455134 2.653639 4.127084 5.510438 5.665221 6.817057 3.649977 2.819043 3.439218 4.972251 3.702978 2.174286 1.091386 4.891800 3.134888 5.489112 3.988327 6.243954 5.096504 6.445496 3.805851 3.046157 4.360564 5.781754 5.062475 2.548267 3.080674 1.765334 0.000000 7.648758 8.045948 3.940891 5.276491 6.596302 6.570182 7.466257 5.081331 3.511370 4.200571 6.356370 5.379841 2.168021 1.092562 6.538852 4.902330 7.166236 5.698025 7.140616 6.784471 7.096468 4.306417 3.789436 4.822829 7.223945 6.515479 2.458144 2.533750 1.760727 1.767572 0.000000 4.907823 4.868962 2.277338 3.838411 4.637635 4.925333 6.540131 2.680275 3.507175 4.041690 3.621159 2.132944 3.820756 3.448605 3.367510 1.081013 3.854661 2.141931 5.715662 3.373633 6.065047 4.304018 3.960024 5.121878 4.305346 3.351053 3.922071 4.893602 3.924468 2.465621 4.188961 0.000000 2.784600 2.859374 5.807529 5.050229 6.619657 7.690138 8.506744 4.736591 6.734421 6.038711 5.257976 3.415795 7.648018 7.205266 2.150752 3.854695 1.081040 3.399151 7.216752 2.151763 8.692054 7.452506 5.754682 6.803756 4.779746 5.452394 8.222991 8.440628 6.923301 6.496887 8.134449 4.935684 0.000000 5.623778 2.871669 4.683195 5.691284 6.793520 7.214633 8.830428 4.682763 5.836747 6.030589 5.530470 3.420782 6.015650 5.182518 3.865085 2.155165 3.397935 1.081965 7.863265 2.150214 8.418667 6.719347 5.641792 7.109382 5.872896 5.171568 6.188087 7.037677 5.398069 4.123299 5.718188 2.480027 4.292297 0.000000 4.171431 8.952636 4.153717 2.786839 2.136050 3.239423 2.150311 3.397273 4.008600 3.600401 2.847820 4.649889 5.484254 6.496197 4.965551 5.877236 6.337237 7.080624 1.078089 7.261353 3.155062 3.538764 4.573541 3.407843 2.747038 3.830837 5.893109 5.708247 6.519507 6.550597 7.490341 6.036609 6.816120 8.014203 0.000000 7.602269 11.035531 4.837846 5.431379 3.131997 2.100476 2.154572 5.211810 4.625854 5.519174 4.471656 6.641021 5.428797 6.861270 7.617318 7.225135 8.912560 8.572413 3.137889 9.323138 1.079268 3.608488 6.557156 5.492039 5.169262 4.630780 5.060818 5.590001 7.451400 6.996182 7.466605 6.758234 9.703202 9.147581 4.167932 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4472205 0.1624016 0.1387594 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= 1.04D-06 NBF= 970 NBsUse= 967 1.00D-06 EigRej= 4.62D-07 NBFU= 967 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1072 1072 1072 1072 1072 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 1 1 -1777.92026377472 -1777.98568816229 -0.065424387571 -1777.98544288233 0.000245279963 -1777.98621212132 -0.000769238991 -1777.98623808118 -0.000025959863 -1777.98624540462 -0.000007323441 -1777.98624644902 -0.000001044390 -1777.98624650901 -0.000000059996 -1777.98624652036 -0.000000011348 -1777.98624652161 -0.000000001254 -1777.98624652185 -0.000000000233 -1777.98624652196 -0.000000000110 -1777.98624652165 0.000000000302 -1777.98624652 13 1.771952350332e+03 -8.211225512009e+03 2.648218573945e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1840250880 LenX= 1837829746 LenY= 1836627434 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. PT24614.300S Tue Jul 13 10:38:38 2021 GINC-INDIO PAULAPLA 13-Jul-2021 0 Single Point etaconazole_RR CONF99 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1777.9862465 RMSD=3.287e-09 Dipole=-0.491873,0.9294777,0.1865824 Quadrupole=8.1201289,-9.9957111,1.8755821,-5.7674548,-0.5258392,-2.2221279 PG=C01 [X(C14H15Cl2N3O2)] 0 2.1741281157 -0.3091874593 1.9546190594 0 3.013646104 4.610667772 -0.0529427531 0 -1.4529515367 -0.2641288671 -0.8438427316 0 -0.6947367802 -0.92887642 1.2005968788 0 -0.2756061091 -2.8806662083 -0.8173238193 0 -0.9587199941 -3.2165579573 -1.9440071763 0 -1.4381237732 -4.6572006248 -0.2624879145 0 -0.2785712347 -0.5137538989 -0.0954070515 0 -2.5953122508 -0.7332023896 -0.0981890939 0 -2.0858946928 -0.6206451973 1.335192158 0 0.516795912 -1.6699853483 -0.7438601587 0 0.5722515266 0.7601890333 -0.0470869907 0 -3.8277331703 0.0761110248 -0.4815421951 0 -3.7193658047 1.5873071855 -0.2566131753 0 1.661129594 0.9349252497 0.8180236865 0 0.2807519311 1.8057862193 -0.9294992977 0 2.4083798641 2.1111903035 0.823535232 0 1.014558576 2.9859021683 -0.9486830878 0 -0.5832067943 -3.7497403084 0.1728247549 0 2.0741237203 3.1286775221 -0.0608241142 0 -1.6340409829 -4.2866197004 -1.5603989656 0 -2.7625479586 -1.7875051663 -0.3462616607 0 -2.2109286301 0.3873986709 1.7430656867 0 -2.527917415 -1.3523320689 2.0114449466 0 1.418143647 -1.8657724623 -0.1649162396 0 0.7890920324 -1.3882627444 -1.7594073563 0 -4.0301326879 -0.1251366285 -1.5378356632 0 -4.6775978828 -0.3337416409 0.07631949 0 -3.6394156291 1.8434278595 0.8027077317 0 -2.8442002158 1.9942315344 -0.7661431428 0 -4.6050637618 2.0931066766 -0.6482727244 0 -0.5491287922 1.6803909857 -1.6107950339 0 3.2372593498 2.2254365684 1.5080460786 0 0.7675434878 3.781850543 -1.6386815993 0 -0.1731300581 -3.6662524081 1.1663757886 0 -2.2807567829 -4.8219974809 -2.2385936613