Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization hexaconazole CONF9 gas EM64L-G16RevC.01 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 82 82 558 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C14H17Cl2N3O)] C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 297.0752999999998 0 1 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2523550/Gau-129913.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2523550/" chk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF9/opt-b3lyp #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 hexaconazole CONF9 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 37 35 35 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 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 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 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7427 1.7237 1.4037 0.9705 1.3373 1.4423 1.337 1.3131 1.3107 1.3443 1.5355 1.5447 1.5383 1.526 1.0928 1.0917 1.0907 1.0855 1.5278 1.0926 1.0944 1.3958 1.394 1.5229 1.0943 1.0928 1.3871 1.3831 1.0796 1.09 1.0901 1.0912 1.3818 1.0806 1.3822 1.0808 1.0789 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.4524 120.0076 109.3683 130.4392 102.9695 102.8297 106.1854 108.0993 110.1854 111.5041 109.4203 111.311 115.0379 106.255 109.7621 110.0538 109.1661 106.1785 111.2327 108.544 107.9819 108.603 112.6966 107.6465 112.9049 109.9322 109.8358 109.4167 107.9942 106.5411 125.9458 118.3138 115.7255 114.1464 109.5218 108.425 109.6845 108.8791 105.8438 122.7755 114.6583 122.5647 123.0569 118.4785 118.4614 111.0589 112.3371 111.0878 107.0836 107.5806 107.4577 119.387 120.09 120.5229 119.1307 120.2981 120.5711 110.2963 123.1104 126.5933 119.5316 120.3462 120.1218 114.53 121.9079 123.5618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -164.1527 -44.3885 77.45 176.0857 0.5272 -58.5176 60.9096 177.3357 115.9741 -124.5987 -8.1727 -0.8331 179.1174 -175.7781 4.1724 -0.0669 179.7608 0.7336 -179.2147 -0.4146 179.7609 64.7122 -57.3217 -171.7245 -52.8069 -174.8409 70.7564 -176.3863 61.5798 -52.823 73.3109 -46.0811 -165.2562 -170.3317 70.2763 -48.8988 -47.8315 -167.2235 73.6013 -174.4373 7.0322 69.1703 -109.3603 -54.5229 126.9466 -175.1711 -52.6843 64.2363 -55.211 67.2758 -175.8036 60.95 -176.5632 -59.6425 67.2626 -56.1453 -171.1968 -55.512 -178.9199 66.0285 -171.0993 65.4928 -49.5587 -0.3128 -179.8416 178.2512 -1.2776 179.705 0.3543 1.0255 -178.3252 175.4576 -64.6391 55.763 -61.2224 58.6808 179.0829 54.1681 174.0713 -65.5266 -178.9742 0.9425 0.5898 -179.4935 -0.0838 179.8143 179.267 -0.8348 -179.8109 0.4301 0.2728 -179.4862 179.5689 -0.6741 -0.3289 179.4281 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 578 A 558 A 890 578 1883.0144454932 37 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= 558 RedAO= T EigKep= 2.01D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 7.66D-07 NBFU= 555 Berny optimization. local minimum Step number 13 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00297 0.00320 0.00387 0.00412 0.00470 0.00766 0.00971 0.01494 0.01549 0.01937 0.02177 0.02245 0.02279 0.02293 0.02317 0.02320 0.02327 0.02567 0.02569 0.02632 0.03346 0.03437 0.03550 0.03823 0.04742 0.04842 0.04863 0.04891 0.05236 0.05337 0.05480 0.05590 0.06150 0.07723 0.08272 0.08464 0.08641 0.08891 0.09489 0.12205 0.12421 0.12541 0.13088 0.15663 0.15986 0.16000 0.16000 0.16001 0.16010 0.16014 0.16028 0.16494 0.17744 0.19787 0.20882 0.21937 0.22018 0.22391 0.22815 0.23881 0.24548 0.24953 0.24990 0.25444 0.27232 0.27770 0.28997 0.29604 0.29772 0.30150 0.30314 0.32222 0.33057 0.34329 0.34345 0.34500 0.34523 0.34617 0.34683 0.34762 0.34780 0.34824 0.35004 0.35413 0.35798 0.35905 0.35940 0.36123 0.36220 0.36746 0.40515 0.43522 0.44109 0.45319 0.46458 0.48071 0.48657 0.49627 0.50640 0.53347 0.53506 0.57308 0.60949 0.64340 0.68038 -4.86812221e-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 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 3.35473 3.31578 2.69494 1.83858 2.57059 2.75042 2.54808 2.50441 2.50027 2.56545 2.91403 2.93351 2.92491 2.89785 2.06540 2.06371 2.05895 2.05146 2.90495 2.06786 2.07103 2.65135 2.64694 2.89696 2.07349 2.07020 2.63216 2.62583 2.04247 2.06622 2.06562 2.06843 2.62268 2.04270 2.62343 2.04481 2.03882 2.03922 1.88906 2.09688 1.90660 2.27310 1.79308 1.79641 1.84315 1.87497 1.92396 1.95647 1.91461 1.94744 2.00694 1.83742 1.91224 1.92000 1.91500 1.86601 1.94225 1.89102 1.88074 1.88632 1.95931 1.90290 1.97442 1.90406 1.91322 1.91381 1.88909 1.86613 2.19506 2.06602 2.02191 1.99326 1.90871 1.89129 1.91334 1.90023 1.85156 2.14457 1.99842 2.14018 2.14655 2.05630 2.08031 1.93684 1.95597 1.93469 1.87326 1.88210 1.87779 2.07781 2.09961 2.10576 2.07520 2.10658 2.10141 1.92707 2.14223 2.21387 2.08179 2.09679 2.10460 2.00146 2.12537 2.15635 -2.84815 -0.75716 1.36820 3.04326 0.01272 -1.05779 1.01371 3.07028 1.94629 -2.26539 -0.20882 -0.01819 3.11925 -3.03390 0.10354 -0.00356 3.13254 0.01487 -3.12235 -0.00693 3.14026 1.11936 -0.99667 -2.99775 -0.91710 -3.03313 1.24897 -3.09075 1.07641 -0.92468 1.26590 -0.80842 -2.90767 -3.00007 1.20880 -0.89045 -0.84474 -2.91906 1.26488 -3.05489 0.10923 1.20581 -1.91326 -0.97307 2.19104 -3.01687 -0.88175 1.15626 -0.94647 1.18865 -3.05653 1.10171 -3.04636 -1.00835 1.17813 -0.97300 -2.98397 -0.95155 -3.10268 1.16955 -2.98138 1.15068 -0.86029 -0.00078 -3.13654 3.11880 -0.01697 3.13410 0.00163 0.01281 -3.11966 3.07053 -1.11867 0.97959 -1.06403 1.02995 3.12821 0.95438 3.04836 -1.13656 -3.12802 0.01242 0.00820 -3.13455 0.00006 3.13994 3.13241 -0.01090 -3.13955 0.00575 0.00320 -3.13468 3.13560 -0.00973 -0.00428 3.13357 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 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-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 0.00001 0.00005 0.00001 0.00004 0.00007 0.00009 0.00010 0.00005 0.00001 0.00004 0.00008 -0.00000 0.00008 0.00002 -0.00000 -0.00003 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00002 -0.00002 0.00002 0.00000 0.00000 -0.00003 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00002 -0.00001 -0.00003 -0.00001 0.00001 -0.00002 0.00002 -0.00003 0.00002 0.00005 -0.00005 0.00001 -0.00005 -0.00000 -0.00003 0.00002 0.00005 -0.00003 -0.00002 -0.00008 -0.00001 -0.00004 0.00019 -0.00000 -0.00004 0.00002 0.00004 -0.00003 0.00003 0.00007 -0.00009 0.00002 0.00000 -0.00001 -0.00002 -0.00000 -0.00000 0.00004 0.00008 -0.00002 -0.00006 0.00002 -0.00004 0.00002 -0.00002 -0.00003 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-0.00013 0.00020 -0.00004 -0.00019 0.00005 -0.00022 0.00004 0.00026 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00002 -0.00002 0.00004 0.00005 0.00006 0.00008 0.00007 0.00010 0.00007 0.00005 0.00008 0.00002 0.00000 0.00003 0.00006 0.00008 0.00004 0.00006 0.00011 0.00012 -0.00007 -0.00007 -0.00006 -0.00008 -0.00008 -0.00007 -0.00009 -0.00009 -0.00008 -0.00013 -0.00014 -0.00012 -0.00016 -0.00017 -0.00015 -0.00013 -0.00014 -0.00012 0.00008 -0.00001 0.00007 -0.00002 0.00003 0.00004 0.00004 0.00005 -0.00012 -0.00013 -0.00011 -0.00011 -0.00012 -0.00010 -0.00013 -0.00014 -0.00012 -0.00008 -0.00008 -0.00000 0.00000 -0.00004 -0.00005 -0.00006 -0.00006 0.00001 -0.00000 0.00000 -0.00001 0.00002 0.00003 0.00002 0.00003 -0.00004 0.00002 -0.00008 0.00001 0.00002 0.00006 -0.00000 -0.00002 -0.00005 -0.00002 0.00002 -0.00008 0.00006 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 -0.00000 0.00003 -0.00003 -0.00003 0.00002 0.00003 -0.00003 0.00005 0.00003 -0.00001 0.00006 -0.00009 -0.00003 -0.00004 0.00003 -0.00002 0.00003 0.00004 -0.00006 -0.00006 -0.00001 0.00012 -0.00011 0.00013 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00002 -0.00000 -0.00000 0.00002 0.00003 -0.00001 -0.00002 0.00001 -0.00002 0.00001 -0.00002 -0.00002 -0.00001 0.00001 0.00001 0.00002 0.00000 0.00001 -0.00001 -0.00003 0.00003 0.00000 0.00001 -0.00002 0.00001 -0.00002 -0.00000 0.00002 -0.00003 0.00000 0.00003 0.00041 0.00041 0.00035 -0.00015 0.00008 0.00012 0.00019 0.00031 -0.00017 -0.00010 0.00002 0.00005 0.00006 0.00031 0.00032 -0.00019 0.00003 -0.00016 -0.00017 0.00022 0.00000 -0.00012 -0.00004 -0.00007 -0.00016 -0.00008 -0.00011 -0.00007 0.00000 -0.00003 -0.00010 -0.00007 -0.00024 -0.00012 -0.00008 -0.00025 -0.00012 -0.00008 -0.00025 -0.00008 -0.00018 -0.00009 -0.00019 -0.00005 -0.00016 -0.00021 -0.00021 -0.00018 -0.00031 -0.00030 -0.00027 -0.00026 -0.00025 -0.00022 -0.00023 -0.00023 -0.00024 -0.00022 -0.00023 -0.00023 -0.00023 -0.00023 -0.00023 -0.00000 -0.00010 0.00010 0.00000 0.00010 0.00012 0.00001 0.00003 -0.00013 -0.00014 -0.00013 -0.00014 -0.00015 -0.00014 -0.00011 -0.00012 -0.00011 -0.00010 -0.00008 -0.00001 0.00001 -0.00001 0.00002 -0.00003 -0.00000 0.00001 0.00000 -0.00000 -0.00002 -0.00000 0.00001 -0.00003 -0.00002 3.35470 3.31581 2.69486 1.83859 2.57060 2.75048 2.54808 2.50438 2.50022 2.56543 2.91405 2.93343 2.92497 2.89784 2.06539 2.06369 2.05893 2.05145 2.90495 2.06785 2.07102 2.65134 2.64692 2.89697 2.07348 2.07019 2.63215 2.62582 2.04246 2.06621 2.06561 2.06842 2.62266 2.04270 2.62341 2.04481 2.03883 2.03922 1.88906 2.09691 1.90657 2.27307 1.79310 1.79644 1.84311 1.87502 1.92400 1.95646 1.91466 1.94735 2.00692 1.83738 1.91226 1.91998 1.91503 1.86604 1.94218 1.89096 1.88073 1.88644 1.95919 1.90304 1.97442 1.90405 1.91325 1.91382 1.88905 1.86615 2.19505 2.06602 2.02191 1.99328 1.90869 1.89126 1.91334 1.90023 1.85158 2.14460 1.99842 2.14016 2.14656 2.05628 2.08031 1.93682 1.95596 1.93469 1.87327 1.88211 1.87781 2.07782 2.09962 2.10575 2.07517 2.10661 2.10141 1.92708 2.14222 2.21389 2.08177 2.09679 2.10462 2.00143 2.12537 2.15637 -2.84773 -0.75675 1.36855 3.04311 0.01280 -1.05767 1.01390 3.07059 1.94613 -2.26548 -0.20880 -0.01813 3.11931 -3.03358 0.10386 -0.00375 3.13257 0.01471 -3.12252 -0.00670 3.14027 1.11924 -0.99671 -2.99783 -0.91725 -3.03320 1.24886 -3.09082 1.07641 -0.92471 1.26579 -0.80849 -2.90791 -3.00019 1.20872 -0.89070 -0.84486 -2.91914 1.26462 -3.05496 0.10905 1.20572 -1.91345 -0.97312 2.19088 -3.01708 -0.88195 1.15608 -0.94678 1.18835 -3.05680 1.10145 -3.04661 -1.00858 1.17790 -0.97323 -2.98420 -0.95177 -3.10290 1.16931 -2.98161 1.15045 -0.86052 -0.00078 -3.13664 3.11890 -0.01696 3.13420 0.00175 0.01282 -3.11963 3.07040 -1.11882 0.97946 -1.06417 1.02980 3.12807 0.95426 3.04823 -1.13667 -3.12812 0.01234 0.00819 -3.13455 0.00005 3.13996 3.13238 -0.01090 -3.13954 0.00575 0.00320 -3.13470 3.13560 -0.00972 -0.00432 3.13355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001487 0.000338 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.406897e-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 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7752 1.7546 1.4261 0.9729 1.3603 1.4555 1.3484 1.3253 1.3231 1.3576 1.542 1.5523 1.5478 1.5335 1.093 1.0921 1.0896 1.0856 1.5372 1.0943 1.0959 1.403 1.4007 1.533 1.0972 1.0955 1.3929 1.3895 1.0808 1.0934 1.0931 1.0946 1.3879 1.081 1.3883 1.0821 1.0789 1.0791 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.2353 120.1423 109.2402 130.2388 102.7358 102.9265 105.6044 107.4279 110.2351 112.0977 109.6989 111.5799 114.9894 105.2766 109.5631 110.008 109.7215 106.9144 111.2826 108.3473 107.7582 108.0783 112.2602 109.0283 113.1261 109.0945 109.6195 109.653 108.237 106.9215 125.7674 118.3744 115.8467 114.2055 109.361 108.3629 109.6266 108.8753 106.0863 122.8749 114.5013 122.6231 122.988 117.8172 119.1928 110.9728 112.069 110.8498 107.33 107.8364 107.5895 119.0498 120.299 120.6511 118.9 120.6983 120.4017 110.4129 122.741 126.8455 119.2778 120.1372 120.5846 114.6751 121.7745 123.5495 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 -163.1868 -43.3819 78.392 174.3661 0.729 -60.6072 58.0812 175.9139 111.5144 -129.7972 -11.9646 -1.042 178.7196 -173.8295 5.9321 -0.2039 179.4816 0.852 -178.8975 -0.3969 179.9239 64.1347 -57.1048 -171.7587 -52.5457 -173.7853 71.5609 -177.0868 61.6737 -52.9801 72.5305 -46.3191 -166.5973 -171.8914 69.259 -51.0191 -48.4001 -167.2497 72.4721 -175.032 6.2582 69.088 -109.6218 -55.7528 125.5374 -172.8538 -50.5203 66.2485 -54.2287 68.1048 -175.1263 63.1232 -174.5433 -57.7745 67.5017 -55.7489 -170.9686 -54.5196 -177.7702 67.0101 -170.8205 65.9289 -49.2908 -0.0445 -179.7107 178.6941 -0.9721 179.5706 0.0933 0.7339 -178.7434 175.9286 -64.0953 56.1264 -60.9646 59.0115 179.2332 54.6819 174.658 -65.1204 -179.2224 0.7114 0.4695 -179.5967 0.0036 179.9052 179.474 -0.6244 -179.8829 0.3295 0.1836 -179.604 179.6567 -0.5576 -0.2452 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0462374844 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 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4.896805 6.213509 7.000742 8.312848 4.256199 2.771915 4.770901 2.164579 5.178248 1.097245 5.505526 6.170708 2.164262 6.676903 7.239446 7.132223 7.453144 8.178039 3.038891 2.599011 4.694050 4.562549 3.068225 2.512269 0.000000 6.231764 10.222433 4.981265 6.476528 7.067475 8.663499 4.737973 3.484168 5.055462 2.150415 5.998272 1.095503 6.605653 6.900087 2.153332 7.883127 8.131332 7.563376 8.559422 8.337373 3.797086 3.764263 4.597591 5.061613 2.523937 2.388485 1.752200 0.000000 5.002018 6.757206 0.972936 2.521310 2.042012 4.138106 1.961818 3.207775 2.424515 3.734286 2.749036 5.153323 4.050970 2.872552 5.507001 5.070493 4.174886 3.751322 5.107588 3.245598 3.459513 4.069742 2.516577 3.485532 3.284872 4.042018 5.752931 5.750427 0.000000 4.923105 4.865960 2.257133 3.895737 3.602620 4.948997 2.671645 3.642046 3.868722 4.797699 2.131451 5.902908 3.354939 1.080826 5.849900 3.846827 2.136355 4.686399 3.369954 4.297688 3.323196 4.264952 4.438431 4.641849 4.628514 5.403237 6.295935 6.786050 2.372269 0.000000 7.105695 10.089664 5.671464 7.846557 8.299585 9.975529 5.591464 4.172270 6.479390 3.519958 6.485662 2.178420 7.118334 7.057699 1.093399 8.157208 8.098955 8.948448 8.596146 9.562245 3.806541 4.443407 6.269577 6.597895 3.776455 4.306847 2.518663 2.466979 6.599060 6.879734 0.000000 5.910103 8.383473 4.369786 6.685679 7.092950 8.708747 4.263582 2.927408 5.424010 2.894198 4.936765 2.191831 5.622884 5.386647 1.093081 6.579127 6.370964 7.751370 6.904921 8.293984 2.252938 3.288640 5.437673 5.639999 3.191589 3.901357 2.522444 3.077818 5.338162 5.245001 1.761355 0.000000 6.915924 9.598475 4.360004 6.838114 7.056754 8.949720 4.656333 3.539089 5.589773 2.816121 5.711301 2.177757 6.637609 6.124642 1.094567 7.738314 7.292150 8.061784 8.019077 8.349898 3.135285 4.220868 5.265955 5.978018 2.579569 3.764604 3.078609 2.532453 5.229111 5.732148 1.768264 1.765227 0.000000 2.760105 2.860792 5.863709 5.161239 5.944000 5.406460 4.776796 5.262061 5.196810 6.698039 3.425504 7.522803 2.151230 3.846981 7.990110 1.080952 3.393144 4.799146 2.150412 6.021279 5.413465 4.713120 6.275044 4.911943 7.310817 6.825515 7.153098 8.476487 6.054397 4.927739 8.782032 7.275963 8.525667 0.000000 5.623305 2.876745 4.675186 5.464087 5.254013 5.728117 4.686532 5.551254 5.738322 6.936999 3.427401 7.900438 3.852718 2.153334 7.759372 3.392463 1.082069 5.726751 2.149076 5.406070 5.145564 5.816342 6.543617 6.265902 6.958585 7.507809 8.070897 8.887304 4.686927 2.469170 8.688477 6.941321 7.798163 4.288848 0.000000 3.176806 6.346335 4.864935 2.134426 3.235519 2.150948 3.926397 5.004166 2.881171 5.748683 3.775589 7.087149 3.454001 4.719348 8.110605 4.177865 5.289655 1.078898 5.041559 3.154456 5.821903 4.845575 3.666776 2.571158 6.095501 5.286576 7.041207 7.632361 4.559656 5.329997 9.064509 7.920081 8.370731 4.436971 6.199996 0.000000 6.461052 7.072317 4.689906 3.138047 2.104034 2.150988 4.965118 6.492957 4.471508 7.122270 4.916018 8.642542 5.570797 4.795706 9.213503 6.049055 5.336715 3.139018 5.931388 1.079107 6.921147 6.996978 4.765770 5.201577 6.808676 7.030191 9.079155 9.156646 3.773858 4.687442 10.302540 9.012366 8.985864 6.786852 5.627534 4.167711 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307750 0.2066235 0.1630234 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= 573 573 573 573 573 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1863.1235924628 37 37 37 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 -0.0456135731 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1868.9451622870 37 37 37 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 -0.0462433121 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1860.8900540816 37 37 37 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 -0.0452062409 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1862.4068833916 37 37 37 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 -0.0455018832 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1869.9647795159 37 37 37 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 -0.0461329109 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1866.7848435058 37 37 37 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 -0.0459146153 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1867.0247472411 37 37 37 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 -0.0459515310 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1867.9635514860 37 37 37 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 -0.0460362389 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1868.2741994407 37 37 37 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 -0.0460644409 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1868.4337473023 37 37 37 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 -0.0460870910 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1868.4213785078 37 37 37 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 -0.0460900047 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1868.3724148795 37 37 37 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 -0.0460864496 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= 558 RedAO= T EigKep= 2.15D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.01D-07 NBFU= 555 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= 573 572 572 572 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.32223188090 -1703.51400868192 -0.191776801018 -1703.85770789642 -0.343699214508 -1703.87761404220 -0.019906145774 -1703.89695109436 -0.019337052164 -1703.89782082209 -0.000869727725 -1703.89794727892 -0.000126456834 -1703.89795921852 -0.000011939596 -1703.89796009624 -0.000000877718 -1703.89796022253 -0.000000126294 -1703.89796022889 -0.000000006356 -1703.89796023134 -0.000000002456 -1703.89796023136 -0.000000000017 -1703.89796023129 0.000000000065 -1703.89796023123 0.000000000067 -1703.89796023142 -0.000000000194 -1703.89796023 16 1.698967979661e+03 -7.775881692722e+03 2.490047544821e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. 8.52434513e-01 -2.27378969e-01 2.99199823e-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 37 17 17 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 1 1 0.004344980 -0.003428952 -0.013337173 -0.010846351 0.009705483 -0.000423514 0.004487475 -0.003134855 0.011794945 0.009046445 0.001923803 -0.007808932 0.007699988 -0.001343147 0.017886173 -0.014861293 -0.002984496 -0.003649079 0.000481373 0.003697537 -0.009210025 0.001828512 0.003169889 -0.001398322 0.007135203 -0.003200102 -0.004683831 0.000498967 -0.003189231 -0.000232218 0.000208441 0.000201537 0.001578484 0.002068761 -0.000852896 -0.002027549 -0.001890294 0.001503118 0.003834802 0.000846776 -0.000559556 0.005181960 0.001581724 0.002738820 0.001911404 -0.002060907 0.001803428 -0.004488863 -0.001002259 0.001073259 0.005322358 0.000679064 0.002714391 -0.017336311 0.004732045 -0.004313730 0.000013699 -0.011644928 -0.004917065 0.012559390 -0.000877803 -0.000609152 0.001257863 -0.000626624 -0.000248044 -0.000480750 -0.000177059 0.000646693 0.001672382 -0.000627093 0.001090899 0.000129863 -0.001008176 -0.000090627 0.001501215 -0.000574368 -0.000713655 -0.000832810 -0.000404512 0.000999169 -0.001783080 0.001421890 -0.001367853 -0.000153439 -0.001517276 -0.001344314 0.000656773 0.000896911 -0.001141472 0.000224038 0.002123943 0.000922231 -0.000616605 -0.001490770 0.001411613 0.000062318 0.000019869 -0.001248995 0.002040899 -0.000214073 0.000200929 -0.000417909 -0.000719486 0.000718134 0.000644306 0.000645160 0.000359724 0.000066512 -0.000204255 -0.000192515 0.000541028 0.017886173 0.004662493 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1703.90110296230 -1703.90110506579 -0.000002103487 -1703.90110503601 0.000000029781 -1703.90110510029 -0.000000064284 -1703.90110510378 -0.000000003492 -1703.90110510392 -0.000000000133 -1703.90110510390 0.000000000020 -1703.90110510412 -0.000000000227 -1703.90110510395 0.000000000172 -1703.90110510 9 1.698385848328e+03 -7.746132928845e+03 2.475519646983e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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) PT121200.100S Tue Jul 13 05:31:26 2021 8.44628523e-01 -2.36615700e-01 3.00936190e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1703.9011051 6.048E-9 1.014E-5 -3.5577164,-1.8043607,5.3620771,-3.0004851,-4.2838631,1.617241 C01 [X(C14H17Cl2N3O1)] 0.8741374 -0.0592979 -0.3038331 -0.000008317 -0.000000666 0.000006356 -0.000005057 0.000004065 -0.000002445 -0.000009626 0.000016841 -0.000025993 -0.000013055 -0.000005451 -0.000003479 -0.000034803 0.000001843 -0.000005501 0.000037673 0.000027210 0.000004627 0.000001144 -0.000028085 0.000017976 0.000010127 0.000003361 -0.000011251 0.000029890 0.000018003 -0.000000341 -0.000004243 -0.000004461 0.000004557 -0.000013833 0.000007038 -0.000002513 0.000000552 -0.000000350 -0.000007865 0.000008929 -0.000002413 0.000003958 -0.000006082 -0.000001368 -0.000009018 0.000002832 0.000007591 0.000007780 -0.000006090 0.000003572 0.000001049 -0.000007175 0.000004104 -0.000001294 -0.000010147 -0.000015993 0.000024670 0.000023623 -0.000020539 -0.000000452 0.000011189 -0.000010619 -0.000006292 -0.000001528 -0.000004520 0.000002424 0.000004004 -0.000001878 0.000006382 -0.000014980 -0.000003424 0.000000674 -0.000004539 0.000014765 0.000003888 0.000000850 0.000001506 -0.000001363 0.000003731 0.000003859 0.000001466 -0.000001656 -0.000002968 0.000004610 -0.000002695 0.000001731 0.000003684 0.000005772 -0.000007105 -0.000001945 0.000001504 0.000002064 -0.000002296 -0.000003826 -0.000003702 0.000000286 0.000003014 -0.000003603 -0.000003179 -0.000000942 0.000001077 -0.000003732 0.000000119 0.000000591 0.000000856 0.000000378 0.000000449 -0.000004087 0.000003701 -0.000003031 -0.000005166 -0.000000436 0.000000507 0.000002970 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization hexaconazole CONF9 gas EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization hexaconazole CONF9 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 37 35 35 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 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 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 1 1 14.2400000 14.2400000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF9/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 3 3 4 4 4 5 6 6 7 7 7 8 8 8 9 9 10 10 10 11 11 12 12 12 13 14 14 15 15 15 16 16 17 17 18 20 13 19 7 29 5 9 18 20 18 20 8 9 11 10 21 22 23 24 12 25 26 13 14 15 27 28 16 17 30 31 32 33 19 34 19 35 36 37 1.7752 1.7546 1.4261 0.9729 1.3603 1.4555 1.3484 1.3253 1.3231 1.3576 1.542 1.5523 1.5478 1.5335 1.093 1.0921 1.0896 1.0856 1.5372 1.0943 1.0959 1.403 1.4007 1.533 1.0972 1.0955 1.3929 1.3895 1.0808 1.0934 1.0931 1.0946 1.3879 1.081 1.3883 1.0821 1.0789 1.0791 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 5 5 9 4 18 3 3 3 8 8 9 7 7 7 10 10 21 4 4 4 7 7 23 8 8 8 12 12 25 7 7 13 10 10 10 15 15 27 1 1 11 11 11 17 12 12 12 31 31 32 13 13 19 14 14 19 4 4 6 2 2 16 5 5 6 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 29 9 18 18 20 20 8 9 11 9 11 11 10 21 22 21 22 22 7 23 24 23 24 24 12 25 26 25 26 26 13 14 14 15 27 28 27 28 28 11 16 16 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 6 36 36 16 17 17 6 37 37 108.2353 120.1423 109.2402 130.2388 102.7358 102.9265 105.6044 107.4279 110.2351 112.0977 109.6989 111.5799 114.9894 105.2766 109.5631 110.008 109.7215 106.9144 111.2826 108.3473 107.7582 108.0783 112.2602 109.0283 113.1261 109.0945 109.6195 109.653 108.237 106.9215 125.7674 118.3744 115.8467 114.2055 109.361 108.3629 109.6266 108.8753 106.0863 122.8749 114.5013 122.6231 122.988 117.8172 119.1928 110.9728 112.069 110.8498 107.33 107.8364 107.5895 119.0498 120.299 120.6511 118.9 120.6983 120.4017 110.4129 122.741 126.8455 119.2778 120.1372 120.5846 114.6751 121.7745 123.5495 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 29 29 29 9 18 5 5 5 18 18 18 5 5 9 9 4 4 20 20 18 18 3 3 3 9 9 9 11 11 11 3 3 3 8 8 8 11 11 11 3 3 8 8 9 9 7 7 7 21 21 21 22 22 22 8 8 8 25 25 25 26 26 26 7 7 14 14 7 7 13 13 10 10 10 27 27 27 28 28 28 1 1 11 11 11 11 30 30 13 13 34 34 14 14 35 35 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 7 7 7 5 5 9 9 9 9 9 9 18 18 18 18 20 20 18 18 20 20 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 8 9 11 20 20 7 23 24 7 23 24 6 36 6 36 6 37 4 36 5 37 10 21 22 10 21 22 10 21 22 4 23 24 4 23 24 4 23 24 13 14 13 14 13 14 12 25 26 12 25 26 12 25 26 15 27 28 15 27 28 15 27 28 1 16 1 16 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 2 17 2 17 2 16 2 16 -163.1868 -43.3819 78.392 174.3661 0.729 -60.6072 58.0812 175.9139 111.5144 -129.7972 -11.9646 -1.042 178.7196 -173.8295 5.9321 -0.2039 179.4816 0.852 -178.8975 -0.3969 179.9239 64.1347 -57.1048 -171.7587 -52.5457 -173.7853 71.5609 -177.0868 61.6737 -52.9801 72.5305 -46.3191 -166.5973 -171.8914 69.259 -51.0191 -48.4001 -167.2497 72.4721 -175.032 6.2582 69.088 -109.6218 -55.7528 125.5374 -172.8538 -50.5203 66.2485 -54.2287 68.1048 -175.1263 63.1232 -174.5433 -57.7745 67.5017 -55.7489 -170.9686 -54.5196 -177.7702 67.0101 -170.8205 65.9289 -49.2908 -0.0445 -179.7107 178.6941 -0.9721 179.5706 0.0933 0.7339 -178.7434 175.9286 -64.0953 56.1264 -60.9646 59.0115 179.2332 54.6819 174.658 -65.1204 -179.2224 0.7114 0.4695 -179.5967 0.0036 179.9052 179.474 -0.6244 -179.8829 0.3295 0.1836 -179.604 179.6567 -0.5576 -0.2452 179.5405 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00139 0.00240 0.00321 0.00343 0.00366 0.00631 0.00888 0.00978 0.01342 0.01717 0.01770 0.01823 0.02136 0.02339 0.02407 0.02533 0.02659 0.02985 0.03384 0.03672 0.03694 0.03828 0.03889 0.03934 0.04133 0.04235 0.04397 0.04574 0.04635 0.05177 0.05714 0.06021 0.07039 0.07242 0.07309 0.07726 0.07947 0.08010 0.08149 0.10243 0.10887 0.11118 0.11363 0.11624 0.11768 0.12083 0.12267 0.12586 0.13338 0.14079 0.14811 0.15921 0.16067 0.17297 0.18098 0.18416 0.19294 0.19661 0.20287 0.20759 0.21610 0.22015 0.22438 0.23175 0.23882 0.24351 0.25503 0.26052 0.26509 0.26720 0.28094 0.29371 0.30264 0.30745 0.32069 0.32413 0.32443 0.32994 0.33092 0.33286 0.33517 0.33965 0.34070 0.34259 0.34443 0.35140 0.35350 0.36149 0.36461 0.36681 0.36888 0.37124 0.37646 0.39591 0.40056 0.41519 0.43527 0.45830 0.46471 0.47744 0.48538 0.50500 0.51460 0.59836 0.62180 Angle between quadratic step and forces= 76.82 degrees. 1 2 0.00057778 0.00000024 0.00000018 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 3.35473 3.31578 2.69494 1.83858 2.57059 2.75042 2.54808 2.50441 2.50027 2.56545 2.91403 2.93351 2.92491 2.89785 2.06540 2.06371 2.05895 2.05146 2.90495 2.06786 2.07103 2.65135 2.64694 2.89696 2.07349 2.07020 2.63216 2.62583 2.04247 2.06622 2.06562 2.06843 2.62268 2.04270 2.62343 2.04481 2.03882 2.03922 1.88906 2.09688 1.90660 2.27310 1.79308 1.79641 1.84315 1.87497 1.92396 1.95647 1.91461 1.94744 2.00694 1.83742 1.91224 1.92000 1.91500 1.86601 1.94225 1.89102 1.88074 1.88632 1.95931 1.90290 1.97442 1.90406 1.91322 1.91381 1.88909 1.86613 2.19506 2.06602 2.02191 1.99326 1.90871 1.89129 1.91334 1.90023 1.85156 2.14457 1.99842 2.14018 2.14655 2.05630 2.08031 1.93684 1.95597 1.93469 1.87326 1.88210 1.87779 2.07781 2.09961 2.10576 2.07520 2.10658 2.10141 1.92707 2.14223 2.21387 2.08179 2.09679 2.10460 2.00146 2.12537 2.15635 -2.84815 -0.75716 1.36820 3.04326 0.01272 -1.05779 1.01371 3.07028 1.94629 -2.26539 -0.20882 -0.01819 3.11925 -3.03390 0.10354 -0.00356 3.13254 0.01487 -3.12235 -0.00693 3.14026 1.11936 -0.99667 -2.99775 -0.91710 -3.03313 1.24897 -3.09075 1.07641 -0.92468 1.26590 -0.80842 -2.90767 -3.00007 1.20880 -0.89045 -0.84474 -2.91906 1.26488 -3.05489 0.10923 1.20581 -1.91326 -0.97307 2.19104 -3.01687 -0.88175 1.15626 -0.94647 1.18865 -3.05653 1.10171 -3.04636 -1.00835 1.17813 -0.97300 -2.98397 -0.95155 -3.10268 1.16955 -2.98138 1.15068 -0.86029 -0.00078 -3.13654 3.11880 -0.01697 3.13410 0.00163 0.01281 -3.11966 3.07053 -1.11867 0.97959 -1.06403 1.02995 3.12821 0.95438 3.04836 -1.13656 -3.12802 0.01242 0.00820 -3.13455 0.00006 3.13994 3.13241 -0.01090 -3.13955 0.00575 0.00320 -3.13468 3.13560 -0.00973 -0.00428 3.13357 -0.00001 0.00001 -0.00003 0.00000 0.00000 0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 -0.00003 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 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 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1.20571 -1.91348 -0.97313 2.19086 -3.01730 -0.88215 1.15588 -0.94701 1.18814 -3.05701 1.10120 -3.04684 -1.00881 1.17756 -0.97358 -2.98454 -0.95212 -3.10326 1.16896 -2.98194 1.15011 -0.86085 -0.00075 -3.13664 3.11895 -0.01694 3.13420 0.00176 0.01280 -3.11964 3.07003 -1.11919 0.97910 -1.06452 1.02944 3.12773 0.95391 3.04787 -1.13702 -3.12815 0.01230 0.00818 -3.13456 0.00005 3.13994 3.13237 -0.01092 -3.13953 0.00575 0.00321 -3.13470 3.13560 -0.00971 -0.00430 3.13357 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.003476 0.000578 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -3.055335e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 578 A 558 A 558 890 578 82 82 1868.3724148795 37 37 37 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 -0.0460864496 0.000000 5.367736 0.000000 4.683172 6.693140 0.000000 3.774054 6.570040 2.978512 0.000000 4.961432 6.812536 2.865383 1.360296 0.000000 4.874882 6.402596 4.811920 2.193898 2.258668 0.000000 3.279764 6.123418 1.426101 2.483606 3.017711 4.445701 0.000000 3.468099 6.816234 2.365320 3.846653 4.495004 5.882999 1.542038 0.000000 3.255629 6.886510 2.402005 1.455459 2.440724 3.615824 1.552345 2.566840 0.000000 4.580003 8.338516 2.962348 4.448498 5.033708 6.629020 2.593714 1.533476 3.043563 0.000000 2.797137 4.577960 2.440559 2.888067 3.396811 4.234719 1.547794 2.526380 2.563760 3.931109 0.000000 5.439562 9.190076 4.299861 5.949956 6.561685 8.115802 3.955994 2.562487 4.522120 1.537235 5.085570 0.000000 1.775249 4.011503 3.782533 3.425662 4.240678 4.399783 2.627309 3.249979 3.188535 4.676469 1.403032 5.680417 0.000000 4.053925 4.015262 2.712385 3.671477 3.696007 4.613340 2.533420 3.506967 3.663824 4.866412 1.400699 5.959646 2.375710 0.000000 6.316771 9.264872 4.578171 6.807522 7.221105 8.928455 4.538497 3.177567 5.471135 2.577914 5.484907 1.533003 6.214613 6.053347 0.000000 2.672555 2.717859 4.881570 4.470227 5.125798 4.900895 3.905794 4.519264 4.499512 5.999154 2.452697 6.910897 1.392878 2.766062 7.299342 0.000000 4.541655 2.729835 4.094637 4.665852 4.680540 5.100523 3.841323 4.707576 4.852914 6.147599 2.451964 7.141800 2.770665 1.389527 7.156148 2.411243 0.000000 3.726827 6.309008 4.219463 1.348388 2.208485 1.323086 3.549018 4.849880 2.544011 5.574366 3.489694 7.017728 3.550831 4.239019 7.936293 4.317980 4.910780 0.000000 3.982183 1.754637 4.993583 4.989743 5.301861 5.220613 4.368950 5.112395 5.180452 6.621178 2.823366 7.551424 2.396584 2.392189 7.711320 1.387864 1.388258 4.931085 0.000000 5.448556 6.683662 4.081400 2.098004 1.325275 1.357579 4.120770 5.636487 3.489088 6.288208 4.118665 7.811692 4.698659 4.257636 8.483704 5.308678 4.920381 2.096949 5.397181 0.000000 4.097028 6.596896 2.515025 4.590512 5.039855 6.515469 2.112008 1.092961 3.467395 2.166339 2.703286 2.768030 3.534228 3.306870 2.812482 4.603779 4.425715 5.598360 4.965649 6.162144 0.000000 2.715917 6.610641 3.315613 4.159296 5.045525 6.069849 2.167546 1.092067 2.898249 2.162032 2.697933 2.831989 2.916699 3.866257 3.606459 4.151343 4.873020 4.925453 4.979004 6.061437 1.755479 0.000000 4.211054 7.908868 2.519653 2.074566 2.706422 4.206381 2.155599 2.858251 1.089551 2.769163 3.478890 4.268337 4.236125 4.453004 5.280286 5.563244 5.731974 3.258465 6.187214 3.880457 3.769100 3.379741 0.000000 2.575477 6.992859 3.351975 2.064143 3.313306 3.935390 2.205682 2.777599 1.085588 3.241730 2.936890 4.549438 3.093563 4.234583 5.675831 4.410095 5.285278 2.666278 5.343149 4.151618 3.791632 2.698796 1.771128 0.000000 5.359964 8.688255 2.581386 4.476586 4.775995 6.641695 2.766073 2.155648 3.230614 1.094263 4.217158 2.166100 5.204995 4.930784 2.786489 6.506648 6.283272 5.735459 6.956616 6.089393 2.542436 3.057759 2.721382 3.728454 0.000000 4.419105 8.720895 3.460910 4.178271 4.930535 6.341643 2.893822 2.163618 2.757368 1.095943 4.267500 2.149104 4.842465 5.372868 3.493690 6.220530 6.645410 5.212507 6.995680 6.131928 3.067677 2.478605 2.340068 2.731625 1.759720 0.000000 5.020621 9.025373 4.896805 6.213509 7.000742 8.312848 4.256199 2.771915 4.770901 2.164579 5.178248 1.097245 5.505526 6.170708 2.164262 6.676903 7.239446 7.132223 7.453144 8.178039 3.038891 2.599011 4.694050 4.562549 3.068225 2.512269 0.000000 6.231764 10.222433 4.981265 6.476528 7.067475 8.663499 4.737973 3.484168 5.055462 2.150415 5.998272 1.095503 6.605653 6.900087 2.153332 7.883127 8.131332 7.563376 8.559422 8.337373 3.797086 3.764263 4.597591 5.061613 2.523937 2.388485 1.752200 0.000000 5.002018 6.757206 0.972936 2.521310 2.042012 4.138106 1.961818 3.207775 2.424515 3.734286 2.749036 5.153323 4.050970 2.872552 5.507001 5.070493 4.174886 3.751322 5.107588 3.245598 3.459513 4.069742 2.516577 3.485532 3.284872 4.042018 5.752931 5.750427 0.000000 4.923105 4.865960 2.257133 3.895737 3.602620 4.948997 2.671645 3.642046 3.868722 4.797699 2.131451 5.902908 3.354939 1.080826 5.849900 3.846827 2.136355 4.686399 3.369954 4.297688 3.323196 4.264952 4.438431 4.641849 4.628514 5.403237 6.295935 6.786050 2.372269 0.000000 7.105695 10.089664 5.671464 7.846557 8.299585 9.975529 5.591464 4.172270 6.479390 3.519958 6.485662 2.178420 7.118334 7.057699 1.093399 8.157208 8.098955 8.948448 8.596146 9.562245 3.806541 4.443407 6.269577 6.597895 3.776455 4.306847 2.518663 2.466979 6.599060 6.879734 0.000000 5.910103 8.383473 4.369786 6.685679 7.092950 8.708747 4.263582 2.927408 5.424010 2.894198 4.936765 2.191831 5.622884 5.386647 1.093081 6.579127 6.370964 7.751370 6.904921 8.293984 2.252938 3.288640 5.437673 5.639999 3.191589 3.901357 2.522444 3.077818 5.338162 5.245001 1.761355 0.000000 6.915924 9.598475 4.360004 6.838114 7.056754 8.949720 4.656333 3.539089 5.589773 2.816121 5.711301 2.177757 6.637609 6.124642 1.094567 7.738314 7.292150 8.061784 8.019077 8.349898 3.135285 4.220868 5.265955 5.978018 2.579569 3.764604 3.078609 2.532453 5.229111 5.732148 1.768264 1.765227 0.000000 2.760105 2.860792 5.863709 5.161239 5.944000 5.406460 4.776796 5.262061 5.196810 6.698039 3.425504 7.522803 2.151230 3.846981 7.990110 1.080952 3.393144 4.799146 2.150412 6.021279 5.413465 4.713120 6.275044 4.911943 7.310817 6.825515 7.153098 8.476487 6.054397 4.927739 8.782032 7.275963 8.525667 0.000000 5.623305 2.876745 4.675186 5.464087 5.254013 5.728117 4.686532 5.551254 5.738322 6.936999 3.427401 7.900438 3.852718 2.153334 7.759372 3.392463 1.082069 5.726751 2.149076 5.406070 5.145564 5.816342 6.543617 6.265902 6.958585 7.507809 8.070897 8.887304 4.686927 2.469170 8.688477 6.941321 7.798163 4.288848 0.000000 3.176806 6.346335 4.864935 2.134426 3.235519 2.150948 3.926397 5.004166 2.881171 5.748683 3.775589 7.087149 3.454001 4.719348 8.110605 4.177865 5.289655 1.078898 5.041559 3.154456 5.821903 4.845575 3.666776 2.571158 6.095501 5.286576 7.041207 7.632361 4.559656 5.329997 9.064509 7.920081 8.370731 4.436971 6.199996 0.000000 6.461052 7.072317 4.689906 3.138047 2.104034 2.150988 4.965118 6.492957 4.471508 7.122270 4.916018 8.642542 5.570797 4.795706 9.213503 6.049055 5.336715 3.139018 5.931388 1.079107 6.921147 6.996978 4.765770 5.201577 6.808676 7.030191 9.079155 9.156646 3.773858 4.687442 10.302540 9.012366 8.985864 6.786852 5.627534 4.167711 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307750 0.2066235 0.1630234 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= 558 RedAO= T EigKep= 2.15D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.01D-07 NBFU= 555 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= 573 572 572 572 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90110510397 -1703.90110510 1 1.698385848769e+03 -7.746132928740e+03 2.475519646437e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11433 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 111 IRICut= 277 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= 111 NMatS0= 111 NMatT0= 0 NMatD0= 111 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 80.40% of shell-pairs survive, threshold= 0.20 IRatSp=80. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.24D+02 6.89D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 7.05D+01 1.59D+00. 111 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 6.22D-01 5.90D-02. 111 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 3.61D-03 5.42D-03. 111 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 9.50D-06 2.74D-04. 101 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.70D-08 1.03D-05. 40 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 2.26D-11 3.60D-07. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 2.93D-14 1.90D-08. 1 vectors produced by pass 8 Test12= 3.88D-14 1.00D-09 XBig12= 4.33D-17 1.01D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 700 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 208.96 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.170 6.924 183.230 6.291 -1.956 195.492 346.893 18.892 253.824 5.290 -9.148 345.028 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT99348.200S Tue Jul 13 07:15:06 2021 8.44628408e-01 -2.36615406e-01 3.00934728e-01 2.48169779e+02 6.92360945e+00 1.83230384e+02 6.29093472e+00 -1.95615364e+00 1.95491716e+02 -2.9514 -0.0020 -0.0017 -0.0010 2.4852 4.6198 27.0863 32.6255 41.8940 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.0825 32.6002 41.8914 52.4286 67.7428 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0.0221606 -0.1661176 -0.1092595 0.0132613 -0.1043022 0.0215973 -0.0069167 0.0411238 0.0070788 0.0486465 -0.0155462 0.1264664 0.0173645 0.1157919 -0.0572415 -0.0336356 -0.0074188 -0.0203444 0.0280173 0.0774619 -0.0092599 0.0052335 0.011796 -0.0057856 0.0976086 -0.0367629 0.0458417 -0.115373 0.093997 0.0356603 -0.0185932 0.0281928 0.1056244 0.0129914 -0.0202646 0.018648 0.0363903 0.0786695 0.0519882 0.0384648 0.0453314 0.0890658 -0.0317211 0.0377584 -0.0370031 0.0138554 0.0845036 0.0040104 0.0282916 -0.0027698 0.1681053 0.0478644 0.0325963 0.0429485 0.0438655 0.0669285 -0.0276848 0.0300652 -0.0158671 0.1258067 0.0240478 0.0279419 0.0335077 0.0217227 237.6806094|-25.2115659|193.6707028|-5.1571156|0.4105417|195.5405662 -0.000008316 -0.000000649 0.000006338 -0.000005055 0.000004063 -0.000002456 -0.000009632 0.000016837 -0.000025999 -0.000013043 -0.000005456 -0.000003481 -0.000034814 0.000001843 -0.000005494 0.000037677 0.000027208 0.000004639 0.000001142 -0.000028085 0.000018013 0.000010140 0.000003341 -0.000011224 0.000029883 0.000018002 -0.000000328 -0.000004238 -0.000004459 0.000004556 -0.000013846 0.000007046 -0.000002449 0.000000556 -0.000000346 -0.000007863 0.000008955 -0.000002445 0.000003901 -0.000006101 -0.000001351 -0.000009034 0.000002833 0.000007589 0.000007781 -0.000006091 0.000003578 0.000001047 -0.000007168 0.000004101 -0.000001303 -0.000010157 -0.000015998 0.000024678 0.000023611 -0.000020530 -0.000000393 0.000011185 -0.000010619 -0.000006293 -0.000001527 -0.000004518 0.000002425 0.000004005 -0.000001874 0.000006373 -0.000014975 -0.000003428 0.000000675 -0.000004537 0.000014766 0.000003874 0.000000849 0.000001504 -0.000001359 0.000003730 0.000003856 0.000001463 -0.000001657 -0.000002968 0.000004609 -0.000002696 0.000001730 0.000003683 0.000005776 -0.000007101 -0.000001948 0.000001498 0.000002069 -0.000002313 -0.000003827 -0.000003703 0.000000286 0.000003014 -0.000003603 -0.000003180 -0.000000942 0.000001078 -0.000003734 0.000000111 0.000000599 0.000000829 0.000000384 0.000000442 -0.000004105 0.000003701 -0.000003028 -0.000005178 -0.000000428 0.000000511 0.000002961 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF9/opt-b3 #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 hexaconazole CONF9 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 37 35 35 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 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 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 1 1 14.2400000 14.2400000 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 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 578 A 558 A 558 890 578 82 82 1868.3724148795 37 37 37 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 -0.0460864496 0.000000 5.367736 0.000000 4.683172 6.693140 0.000000 3.774054 6.570040 2.978512 0.000000 4.961432 6.812536 2.865383 1.360296 0.000000 4.874882 6.402596 4.811920 2.193898 2.258668 0.000000 3.279764 6.123418 1.426101 2.483606 3.017711 4.445701 0.000000 3.468099 6.816234 2.365320 3.846653 4.495004 5.882999 1.542038 0.000000 3.255629 6.886510 2.402005 1.455459 2.440724 3.615824 1.552345 2.566840 0.000000 4.580003 8.338516 2.962348 4.448498 5.033708 6.629020 2.593714 1.533476 3.043563 0.000000 2.797137 4.577960 2.440559 2.888067 3.396811 4.234719 1.547794 2.526380 2.563760 3.931109 0.000000 5.439562 9.190076 4.299861 5.949956 6.561685 8.115802 3.955994 2.562487 4.522120 1.537235 5.085570 0.000000 1.775249 4.011503 3.782533 3.425662 4.240678 4.399783 2.627309 3.249979 3.188535 4.676469 1.403032 5.680417 0.000000 4.053925 4.015262 2.712385 3.671477 3.696007 4.613340 2.533420 3.506967 3.663824 4.866412 1.400699 5.959646 2.375710 0.000000 6.316771 9.264872 4.578171 6.807522 7.221105 8.928455 4.538497 3.177567 5.471135 2.577914 5.484907 1.533003 6.214613 6.053347 0.000000 2.672555 2.717859 4.881570 4.470227 5.125798 4.900895 3.905794 4.519264 4.499512 5.999154 2.452697 6.910897 1.392878 2.766062 7.299342 0.000000 4.541655 2.729835 4.094637 4.665852 4.680540 5.100523 3.841323 4.707576 4.852914 6.147599 2.451964 7.141800 2.770665 1.389527 7.156148 2.411243 0.000000 3.726827 6.309008 4.219463 1.348388 2.208485 1.323086 3.549018 4.849880 2.544011 5.574366 3.489694 7.017728 3.550831 4.239019 7.936293 4.317980 4.910780 0.000000 3.982183 1.754637 4.993583 4.989743 5.301861 5.220613 4.368950 5.112395 5.180452 6.621178 2.823366 7.551424 2.396584 2.392189 7.711320 1.387864 1.388258 4.931085 0.000000 5.448556 6.683662 4.081400 2.098004 1.325275 1.357579 4.120770 5.636487 3.489088 6.288208 4.118665 7.811692 4.698659 4.257636 8.483704 5.308678 4.920381 2.096949 5.397181 0.000000 4.097028 6.596896 2.515025 4.590512 5.039855 6.515469 2.112008 1.092961 3.467395 2.166339 2.703286 2.768030 3.534228 3.306870 2.812482 4.603779 4.425715 5.598360 4.965649 6.162144 0.000000 2.715917 6.610641 3.315613 4.159296 5.045525 6.069849 2.167546 1.092067 2.898249 2.162032 2.697933 2.831989 2.916699 3.866257 3.606459 4.151343 4.873020 4.925453 4.979004 6.061437 1.755479 0.000000 4.211054 7.908868 2.519653 2.074566 2.706422 4.206381 2.155599 2.858251 1.089551 2.769163 3.478890 4.268337 4.236125 4.453004 5.280286 5.563244 5.731974 3.258465 6.187214 3.880457 3.769100 3.379741 0.000000 2.575477 6.992859 3.351975 2.064143 3.313306 3.935390 2.205682 2.777599 1.085588 3.241730 2.936890 4.549438 3.093563 4.234583 5.675831 4.410095 5.285278 2.666278 5.343149 4.151618 3.791632 2.698796 1.771128 0.000000 5.359964 8.688255 2.581386 4.476586 4.775995 6.641695 2.766073 2.155648 3.230614 1.094263 4.217158 2.166100 5.204995 4.930784 2.786489 6.506648 6.283272 5.735459 6.956616 6.089393 2.542436 3.057759 2.721382 3.728454 0.000000 4.419105 8.720895 3.460910 4.178271 4.930535 6.341643 2.893822 2.163618 2.757368 1.095943 4.267500 2.149104 4.842465 5.372868 3.493690 6.220530 6.645410 5.212507 6.995680 6.131928 3.067677 2.478605 2.340068 2.731625 1.759720 0.000000 5.020621 9.025373 4.896805 6.213509 7.000742 8.312848 4.256199 2.771915 4.770901 2.164579 5.178248 1.097245 5.505526 6.170708 2.164262 6.676903 7.239446 7.132223 7.453144 8.178039 3.038891 2.599011 4.694050 4.562549 3.068225 2.512269 0.000000 6.231764 10.222433 4.981265 6.476528 7.067475 8.663499 4.737973 3.484168 5.055462 2.150415 5.998272 1.095503 6.605653 6.900087 2.153332 7.883127 8.131332 7.563376 8.559422 8.337373 3.797086 3.764263 4.597591 5.061613 2.523937 2.388485 1.752200 0.000000 5.002018 6.757206 0.972936 2.521310 2.042012 4.138106 1.961818 3.207775 2.424515 3.734286 2.749036 5.153323 4.050970 2.872552 5.507001 5.070493 4.174886 3.751322 5.107588 3.245598 3.459513 4.069742 2.516577 3.485532 3.284872 4.042018 5.752931 5.750427 0.000000 4.923105 4.865960 2.257133 3.895737 3.602620 4.948997 2.671645 3.642046 3.868722 4.797699 2.131451 5.902908 3.354939 1.080826 5.849900 3.846827 2.136355 4.686399 3.369954 4.297688 3.323196 4.264952 4.438431 4.641849 4.628514 5.403237 6.295935 6.786050 2.372269 0.000000 7.105695 10.089664 5.671464 7.846557 8.299585 9.975529 5.591464 4.172270 6.479390 3.519958 6.485662 2.178420 7.118334 7.057699 1.093399 8.157208 8.098955 8.948448 8.596146 9.562245 3.806541 4.443407 6.269577 6.597895 3.776455 4.306847 2.518663 2.466979 6.599060 6.879734 0.000000 5.910103 8.383473 4.369786 6.685679 7.092950 8.708747 4.263582 2.927408 5.424010 2.894198 4.936765 2.191831 5.622884 5.386647 1.093081 6.579127 6.370964 7.751370 6.904921 8.293984 2.252938 3.288640 5.437673 5.639999 3.191589 3.901357 2.522444 3.077818 5.338162 5.245001 1.761355 0.000000 6.915924 9.598475 4.360004 6.838114 7.056754 8.949720 4.656333 3.539089 5.589773 2.816121 5.711301 2.177757 6.637609 6.124642 1.094567 7.738314 7.292150 8.061784 8.019077 8.349898 3.135285 4.220868 5.265955 5.978018 2.579569 3.764604 3.078609 2.532453 5.229111 5.732148 1.768264 1.765227 0.000000 2.760105 2.860792 5.863709 5.161239 5.944000 5.406460 4.776796 5.262061 5.196810 6.698039 3.425504 7.522803 2.151230 3.846981 7.990110 1.080952 3.393144 4.799146 2.150412 6.021279 5.413465 4.713120 6.275044 4.911943 7.310817 6.825515 7.153098 8.476487 6.054397 4.927739 8.782032 7.275963 8.525667 0.000000 5.623305 2.876745 4.675186 5.464087 5.254013 5.728117 4.686532 5.551254 5.738322 6.936999 3.427401 7.900438 3.852718 2.153334 7.759372 3.392463 1.082069 5.726751 2.149076 5.406070 5.145564 5.816342 6.543617 6.265902 6.958585 7.507809 8.070897 8.887304 4.686927 2.469170 8.688477 6.941321 7.798163 4.288848 0.000000 3.176806 6.346335 4.864935 2.134426 3.235519 2.150948 3.926397 5.004166 2.881171 5.748683 3.775589 7.087149 3.454001 4.719348 8.110605 4.177865 5.289655 1.078898 5.041559 3.154456 5.821903 4.845575 3.666776 2.571158 6.095501 5.286576 7.041207 7.632361 4.559656 5.329997 9.064509 7.920081 8.370731 4.436971 6.199996 0.000000 6.461052 7.072317 4.689906 3.138047 2.104034 2.150988 4.965118 6.492957 4.471508 7.122270 4.916018 8.642542 5.570797 4.795706 9.213503 6.049055 5.336715 3.139018 5.931388 1.079107 6.921147 6.996978 4.765770 5.201577 6.808676 7.030191 9.079155 9.156646 3.773858 4.687442 10.302540 9.012366 8.985864 6.786852 5.627534 4.167711 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307750 0.2066235 0.1630234 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= 558 RedAO= T EigKep= 2.15D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.01D-07 NBFU= 555 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= 573 572 572 572 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90110510407 -1703.90110510 1 1.698385848452e+03 -7.746132930807e+03 2.475519648822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 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. PT1045.300S Tue Jul 13 07:16:15 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Wavefunction hexaconazole CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9011051 RMSD=9.056e-09 Dipole=0.8741376,-0.0592979,-0.3038347 Quadrupole=-3.5577167,-1.8043599,5.3620766,-3.0004859,-4.2838596,1.6172387 PG=C01 [X(C14H17Cl2N3O1)] 0 0.1165265884 0.4059539327 -2.5000636128 0 -3.3546057023 3.4861449613 0.1973894839 0 1.3935636136 -0.9519900387 1.7961285254 0 -0.448468508 -2.4013511434 -0.0417510493 0 -0.7785346253 -2.7345952947 1.235124049 0 -2.5921647964 -2.8637012572 -0.1048978305 0 1.1982019033 -0.6022866493 0.427440843 0 2.5228523231 0.0415650034 -0.0293292731 0 0.887539234 -1.9112393524 -0.3470953624 0 3.7371004974 -0.8948884153 -0.0149709909 0 0.0468547495 0.4237872977 0.2961490715 0 5.0612579224 -0.1710935599 -0.3079217733 0 -0.4824256649 0.9128943619 -0.9076516096 0 -0.5172418445 0.9448275158 1.4675881429 0 5.4961113054 0.8110180929 0.7859054419 0 -1.5184488013 1.8429586003 -0.9494437303 0 -1.5479253479 1.8767275891 1.461382477 0 -1.5485650655 -2.4729200554 -0.8181622848 0 -2.0472711212 2.3167255852 0.2430573685 0 -2.0725059778 -3.0051270904 1.1412858955 0 2.6874835774 0.8778919684 0.6547890323 0 2.3975481258 0.4672491413 -1.0271785833 0 1.6090577346 -2.6666649596 -0.0374748687 0 0.9537062412 -1.7783149505 -1.4224815252 0 3.7959225803 -1.3898586109 0.9591728028 0 3.603375319 -1.6823803645 -0.765348138 0 4.9830994776 0.356315794 -1.2669201358 0 5.8450404098 -0.9251370379 -0.4391869118 0 0.703527418 -1.5895986095 2.048934287 0 -0.119089515 0.6054318272 2.4133525591 0 6.4754520302 1.2410280971 0.5589586531 0 4.7934812926 1.6411576552 0.8954745457 0 5.5673851144 0.3078466104 1.7553467476 0 -1.9021527407 2.1896168193 -1.8986839604 0 -1.9574579655 2.2536511579 2.3893296292 0 -1.5372202981 -2.2322268512 -1.8698080645 0 -2.651303712 -3.3171421412 1.9969208814 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF9/opt-b3 #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 hexaconazole CONF9 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 37 35 35 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 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 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 1 1 14.2400000 14.2400000 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 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 578 A 558 A 558 890 578 82 82 1868.3724148795 37 37 37 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 -0.0460864496 0.000000 5.367736 0.000000 4.683172 6.693140 0.000000 3.774054 6.570040 2.978512 0.000000 4.961432 6.812536 2.865383 1.360296 0.000000 4.874882 6.402596 4.811920 2.193898 2.258668 0.000000 3.279764 6.123418 1.426101 2.483606 3.017711 4.445701 0.000000 3.468099 6.816234 2.365320 3.846653 4.495004 5.882999 1.542038 0.000000 3.255629 6.886510 2.402005 1.455459 2.440724 3.615824 1.552345 2.566840 0.000000 4.580003 8.338516 2.962348 4.448498 5.033708 6.629020 2.593714 1.533476 3.043563 0.000000 2.797137 4.577960 2.440559 2.888067 3.396811 4.234719 1.547794 2.526380 2.563760 3.931109 0.000000 5.439562 9.190076 4.299861 5.949956 6.561685 8.115802 3.955994 2.562487 4.522120 1.537235 5.085570 0.000000 1.775249 4.011503 3.782533 3.425662 4.240678 4.399783 2.627309 3.249979 3.188535 4.676469 1.403032 5.680417 0.000000 4.053925 4.015262 2.712385 3.671477 3.696007 4.613340 2.533420 3.506967 3.663824 4.866412 1.400699 5.959646 2.375710 0.000000 6.316771 9.264872 4.578171 6.807522 7.221105 8.928455 4.538497 3.177567 5.471135 2.577914 5.484907 1.533003 6.214613 6.053347 0.000000 2.672555 2.717859 4.881570 4.470227 5.125798 4.900895 3.905794 4.519264 4.499512 5.999154 2.452697 6.910897 1.392878 2.766062 7.299342 0.000000 4.541655 2.729835 4.094637 4.665852 4.680540 5.100523 3.841323 4.707576 4.852914 6.147599 2.451964 7.141800 2.770665 1.389527 7.156148 2.411243 0.000000 3.726827 6.309008 4.219463 1.348388 2.208485 1.323086 3.549018 4.849880 2.544011 5.574366 3.489694 7.017728 3.550831 4.239019 7.936293 4.317980 4.910780 0.000000 3.982183 1.754637 4.993583 4.989743 5.301861 5.220613 4.368950 5.112395 5.180452 6.621178 2.823366 7.551424 2.396584 2.392189 7.711320 1.387864 1.388258 4.931085 0.000000 5.448556 6.683662 4.081400 2.098004 1.325275 1.357579 4.120770 5.636487 3.489088 6.288208 4.118665 7.811692 4.698659 4.257636 8.483704 5.308678 4.920381 2.096949 5.397181 0.000000 4.097028 6.596896 2.515025 4.590512 5.039855 6.515469 2.112008 1.092961 3.467395 2.166339 2.703286 2.768030 3.534228 3.306870 2.812482 4.603779 4.425715 5.598360 4.965649 6.162144 0.000000 2.715917 6.610641 3.315613 4.159296 5.045525 6.069849 2.167546 1.092067 2.898249 2.162032 2.697933 2.831989 2.916699 3.866257 3.606459 4.151343 4.873020 4.925453 4.979004 6.061437 1.755479 0.000000 4.211054 7.908868 2.519653 2.074566 2.706422 4.206381 2.155599 2.858251 1.089551 2.769163 3.478890 4.268337 4.236125 4.453004 5.280286 5.563244 5.731974 3.258465 6.187214 3.880457 3.769100 3.379741 0.000000 2.575477 6.992859 3.351975 2.064143 3.313306 3.935390 2.205682 2.777599 1.085588 3.241730 2.936890 4.549438 3.093563 4.234583 5.675831 4.410095 5.285278 2.666278 5.343149 4.151618 3.791632 2.698796 1.771128 0.000000 5.359964 8.688255 2.581386 4.476586 4.775995 6.641695 2.766073 2.155648 3.230614 1.094263 4.217158 2.166100 5.204995 4.930784 2.786489 6.506648 6.283272 5.735459 6.956616 6.089393 2.542436 3.057759 2.721382 3.728454 0.000000 4.419105 8.720895 3.460910 4.178271 4.930535 6.341643 2.893822 2.163618 2.757368 1.095943 4.267500 2.149104 4.842465 5.372868 3.493690 6.220530 6.645410 5.212507 6.995680 6.131928 3.067677 2.478605 2.340068 2.731625 1.759720 0.000000 5.020621 9.025373 4.896805 6.213509 7.000742 8.312848 4.256199 2.771915 4.770901 2.164579 5.178248 1.097245 5.505526 6.170708 2.164262 6.676903 7.239446 7.132223 7.453144 8.178039 3.038891 2.599011 4.694050 4.562549 3.068225 2.512269 0.000000 6.231764 10.222433 4.981265 6.476528 7.067475 8.663499 4.737973 3.484168 5.055462 2.150415 5.998272 1.095503 6.605653 6.900087 2.153332 7.883127 8.131332 7.563376 8.559422 8.337373 3.797086 3.764263 4.597591 5.061613 2.523937 2.388485 1.752200 0.000000 5.002018 6.757206 0.972936 2.521310 2.042012 4.138106 1.961818 3.207775 2.424515 3.734286 2.749036 5.153323 4.050970 2.872552 5.507001 5.070493 4.174886 3.751322 5.107588 3.245598 3.459513 4.069742 2.516577 3.485532 3.284872 4.042018 5.752931 5.750427 0.000000 4.923105 4.865960 2.257133 3.895737 3.602620 4.948997 2.671645 3.642046 3.868722 4.797699 2.131451 5.902908 3.354939 1.080826 5.849900 3.846827 2.136355 4.686399 3.369954 4.297688 3.323196 4.264952 4.438431 4.641849 4.628514 5.403237 6.295935 6.786050 2.372269 0.000000 7.105695 10.089664 5.671464 7.846557 8.299585 9.975529 5.591464 4.172270 6.479390 3.519958 6.485662 2.178420 7.118334 7.057699 1.093399 8.157208 8.098955 8.948448 8.596146 9.562245 3.806541 4.443407 6.269577 6.597895 3.776455 4.306847 2.518663 2.466979 6.599060 6.879734 0.000000 5.910103 8.383473 4.369786 6.685679 7.092950 8.708747 4.263582 2.927408 5.424010 2.894198 4.936765 2.191831 5.622884 5.386647 1.093081 6.579127 6.370964 7.751370 6.904921 8.293984 2.252938 3.288640 5.437673 5.639999 3.191589 3.901357 2.522444 3.077818 5.338162 5.245001 1.761355 0.000000 6.915924 9.598475 4.360004 6.838114 7.056754 8.949720 4.656333 3.539089 5.589773 2.816121 5.711301 2.177757 6.637609 6.124642 1.094567 7.738314 7.292150 8.061784 8.019077 8.349898 3.135285 4.220868 5.265955 5.978018 2.579569 3.764604 3.078609 2.532453 5.229111 5.732148 1.768264 1.765227 0.000000 2.760105 2.860792 5.863709 5.161239 5.944000 5.406460 4.776796 5.262061 5.196810 6.698039 3.425504 7.522803 2.151230 3.846981 7.990110 1.080952 3.393144 4.799146 2.150412 6.021279 5.413465 4.713120 6.275044 4.911943 7.310817 6.825515 7.153098 8.476487 6.054397 4.927739 8.782032 7.275963 8.525667 0.000000 5.623305 2.876745 4.675186 5.464087 5.254013 5.728117 4.686532 5.551254 5.738322 6.936999 3.427401 7.900438 3.852718 2.153334 7.759372 3.392463 1.082069 5.726751 2.149076 5.406070 5.145564 5.816342 6.543617 6.265902 6.958585 7.507809 8.070897 8.887304 4.686927 2.469170 8.688477 6.941321 7.798163 4.288848 0.000000 3.176806 6.346335 4.864935 2.134426 3.235519 2.150948 3.926397 5.004166 2.881171 5.748683 3.775589 7.087149 3.454001 4.719348 8.110605 4.177865 5.289655 1.078898 5.041559 3.154456 5.821903 4.845575 3.666776 2.571158 6.095501 5.286576 7.041207 7.632361 4.559656 5.329997 9.064509 7.920081 8.370731 4.436971 6.199996 0.000000 6.461052 7.072317 4.689906 3.138047 2.104034 2.150988 4.965118 6.492957 4.471508 7.122270 4.916018 8.642542 5.570797 4.795706 9.213503 6.049055 5.336715 3.139018 5.931388 1.079107 6.921147 6.996978 4.765770 5.201577 6.808676 7.030191 9.079155 9.156646 3.773858 4.687442 10.302540 9.012366 8.985864 6.786852 5.627534 4.167711 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307750 0.2066235 0.1630234 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= 558 RedAO= T EigKep= 2.15D-06 NBF= 558 NBsUse= 555 1.00D-06 EigRej= 8.01D-07 NBFU= 555 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= 573 572 572 572 573 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90110510407 -1703.90110510 1 1.698385848452e+03 -7.746132930807e+03 2.475519648822e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605344992 LenY= 6605010330 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0080 247.57 0.0027 0.000 81 83 -0.23946 81 84 -0.32174 82 83 0.47582 82 84 -0.32002 -1703.71706494 2 Singlet-A 5.5443 223.63 0.0881 0.000 81 83 0.28262 81 84 -0.17074 82 83 0.36433 82 84 0.49219 3 Singlet-A 5.6374 219.93 0.0012 0.000 82 85 0.29119 82 86 0.61742 82 87 0.11282 4 Singlet-A 5.8091 213.43 0.0143 0.000 80 83 0.63705 80 84 0.12772 81 83 -0.23346 5 Singlet-A 5.8807 210.83 0.0083 0.000 80 83 -0.10843 80 84 0.10581 82 85 0.61210 82 86 -0.29071 6 Singlet-A 5.8942 210.35 0.0055 0.000 80 83 -0.11036 80 84 0.62179 81 84 -0.22199 82 85 -0.13584 7 Singlet-A 5.9431 208.62 0.0008 0.000 80 86 0.11919 81 85 0.27170 81 86 0.61264 81 87 0.10123 8 Singlet-A 6.0517 204.87 0.0186 0.000 77 83 -0.10055 78 83 -0.38529 79 83 0.53849 81 83 -0.12769 9 Singlet-A 6.0755 204.07 0.0150 0.000 78 84 0.18652 78 85 0.47252 78 86 -0.16264 79 85 0.36045 79 86 -0.12504 81 85 0.12133 10 Singlet-A 6.1168 202.69 0.0191 0.000 78 84 -0.32994 79 84 0.50426 81 84 -0.26315 82 83 -0.12832 PT44420.700S Tue Jul 13 08:02:36 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Electronic spectrum hexaconazole CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9011051 RMSD=8.560e-09 PG=C01 [X(C14H17Cl2N3O1)] 0 0.1165265884 0.4059539327 -2.5000636128 0 -3.3546057023 3.4861449613 0.1973894839 0 1.3935636136 -0.9519900387 1.7961285254 0 -0.448468508 -2.4013511434 -0.0417510493 0 -0.7785346253 -2.7345952947 1.235124049 0 -2.5921647964 -2.8637012572 -0.1048978305 0 1.1982019033 -0.6022866493 0.427440843 0 2.5228523231 0.0415650034 -0.0293292731 0 0.887539234 -1.9112393524 -0.3470953624 0 3.7371004974 -0.8948884153 -0.0149709909 0 0.0468547495 0.4237872977 0.2961490715 0 5.0612579224 -0.1710935599 -0.3079217733 0 -0.4824256649 0.9128943619 -0.9076516096 0 -0.5172418445 0.9448275158 1.4675881429 0 5.4961113054 0.8110180929 0.7859054419 0 -1.5184488013 1.8429586003 -0.9494437303 0 -1.5479253479 1.8767275891 1.461382477 0 -1.5485650655 -2.4729200554 -0.8181622848 0 -2.0472711212 2.3167255852 0.2430573685 0 -2.0725059778 -3.0051270904 1.1412858955 0 2.6874835774 0.8778919684 0.6547890323 0 2.3975481258 0.4672491413 -1.0271785833 0 1.6090577346 -2.6666649596 -0.0374748687 0 0.9537062412 -1.7783149505 -1.4224815252 0 3.7959225803 -1.3898586109 0.9591728028 0 3.603375319 -1.6823803645 -0.765348138 0 4.9830994776 0.356315794 -1.2669201358 0 5.8450404098 -0.9251370379 -0.4391869118 0 0.703527418 -1.5895986095 2.048934287 0 -0.119089515 0.6054318272 2.4133525591 0 6.4754520302 1.2410280971 0.5589586531 0 4.7934812926 1.6411576552 0.8954745457 0 5.5673851144 0.3078466104 1.7553467476 0 -1.9021527407 2.1896168193 -1.8986839604 0 -1.9574579655 2.2536511579 2.3893296292 0 -1.5372202981 -2.2322268512 -1.8698080645 0 -2.651303712 -3.3171421412 1.9969208814 Gaussian 16 13-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C14H17Cl2N3O)] 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 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/hexaconazole/gas/CONF9/opt-b3 #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 hexaconazole CONF9 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 37 35 35 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 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 3 3 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 1 1 14.2400000 14.2400000 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 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 1069 A 949 A 949 1381 1069 82 82 1868.3724148795 37 37 37 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 -0.0460864496 0.000000 5.367736 0.000000 4.683172 6.693140 0.000000 3.774054 6.570040 2.978512 0.000000 4.961432 6.812536 2.865383 1.360296 0.000000 4.874882 6.402596 4.811920 2.193898 2.258668 0.000000 3.279764 6.123418 1.426101 2.483606 3.017711 4.445701 0.000000 3.468099 6.816234 2.365320 3.846653 4.495004 5.882999 1.542038 0.000000 3.255629 6.886510 2.402005 1.455459 2.440724 3.615824 1.552345 2.566840 0.000000 4.580003 8.338516 2.962348 4.448498 5.033708 6.629020 2.593714 1.533476 3.043563 0.000000 2.797137 4.577960 2.440559 2.888067 3.396811 4.234719 1.547794 2.526380 2.563760 3.931109 0.000000 5.439562 9.190076 4.299861 5.949956 6.561685 8.115802 3.955994 2.562487 4.522120 1.537235 5.085570 0.000000 1.775249 4.011503 3.782533 3.425662 4.240678 4.399783 2.627309 3.249979 3.188535 4.676469 1.403032 5.680417 0.000000 4.053925 4.015262 2.712385 3.671477 3.696007 4.613340 2.533420 3.506967 3.663824 4.866412 1.400699 5.959646 2.375710 0.000000 6.316771 9.264872 4.578171 6.807522 7.221105 8.928455 4.538497 3.177567 5.471135 2.577914 5.484907 1.533003 6.214613 6.053347 0.000000 2.672555 2.717859 4.881570 4.470227 5.125798 4.900895 3.905794 4.519264 4.499512 5.999154 2.452697 6.910897 1.392878 2.766062 7.299342 0.000000 4.541655 2.729835 4.094637 4.665852 4.680540 5.100523 3.841323 4.707576 4.852914 6.147599 2.451964 7.141800 2.770665 1.389527 7.156148 2.411243 0.000000 3.726827 6.309008 4.219463 1.348388 2.208485 1.323086 3.549018 4.849880 2.544011 5.574366 3.489694 7.017728 3.550831 4.239019 7.936293 4.317980 4.910780 0.000000 3.982183 1.754637 4.993583 4.989743 5.301861 5.220613 4.368950 5.112395 5.180452 6.621178 2.823366 7.551424 2.396584 2.392189 7.711320 1.387864 1.388258 4.931085 0.000000 5.448556 6.683662 4.081400 2.098004 1.325275 1.357579 4.120770 5.636487 3.489088 6.288208 4.118665 7.811692 4.698659 4.257636 8.483704 5.308678 4.920381 2.096949 5.397181 0.000000 4.097028 6.596896 2.515025 4.590512 5.039855 6.515469 2.112008 1.092961 3.467395 2.166339 2.703286 2.768030 3.534228 3.306870 2.812482 4.603779 4.425715 5.598360 4.965649 6.162144 0.000000 2.715917 6.610641 3.315613 4.159296 5.045525 6.069849 2.167546 1.092067 2.898249 2.162032 2.697933 2.831989 2.916699 3.866257 3.606459 4.151343 4.873020 4.925453 4.979004 6.061437 1.755479 0.000000 4.211054 7.908868 2.519653 2.074566 2.706422 4.206381 2.155599 2.858251 1.089551 2.769163 3.478890 4.268337 4.236125 4.453004 5.280286 5.563244 5.731974 3.258465 6.187214 3.880457 3.769100 3.379741 0.000000 2.575477 6.992859 3.351975 2.064143 3.313306 3.935390 2.205682 2.777599 1.085588 3.241730 2.936890 4.549438 3.093563 4.234583 5.675831 4.410095 5.285278 2.666278 5.343149 4.151618 3.791632 2.698796 1.771128 0.000000 5.359964 8.688255 2.581386 4.476586 4.775995 6.641695 2.766073 2.155648 3.230614 1.094263 4.217158 2.166100 5.204995 4.930784 2.786489 6.506648 6.283272 5.735459 6.956616 6.089393 2.542436 3.057759 2.721382 3.728454 0.000000 4.419105 8.720895 3.460910 4.178271 4.930535 6.341643 2.893822 2.163618 2.757368 1.095943 4.267500 2.149104 4.842465 5.372868 3.493690 6.220530 6.645410 5.212507 6.995680 6.131928 3.067677 2.478605 2.340068 2.731625 1.759720 0.000000 5.020621 9.025373 4.896805 6.213509 7.000742 8.312848 4.256199 2.771915 4.770901 2.164579 5.178248 1.097245 5.505526 6.170708 2.164262 6.676903 7.239446 7.132223 7.453144 8.178039 3.038891 2.599011 4.694050 4.562549 3.068225 2.512269 0.000000 6.231764 10.222433 4.981265 6.476528 7.067475 8.663499 4.737973 3.484168 5.055462 2.150415 5.998272 1.095503 6.605653 6.900087 2.153332 7.883127 8.131332 7.563376 8.559422 8.337373 3.797086 3.764263 4.597591 5.061613 2.523937 2.388485 1.752200 0.000000 5.002018 6.757206 0.972936 2.521310 2.042012 4.138106 1.961818 3.207775 2.424515 3.734286 2.749036 5.153323 4.050970 2.872552 5.507001 5.070493 4.174886 3.751322 5.107588 3.245598 3.459513 4.069742 2.516577 3.485532 3.284872 4.042018 5.752931 5.750427 0.000000 4.923105 4.865960 2.257133 3.895737 3.602620 4.948997 2.671645 3.642046 3.868722 4.797699 2.131451 5.902908 3.354939 1.080826 5.849900 3.846827 2.136355 4.686399 3.369954 4.297688 3.323196 4.264952 4.438431 4.641849 4.628514 5.403237 6.295935 6.786050 2.372269 0.000000 7.105695 10.089664 5.671464 7.846557 8.299585 9.975529 5.591464 4.172270 6.479390 3.519958 6.485662 2.178420 7.118334 7.057699 1.093399 8.157208 8.098955 8.948448 8.596146 9.562245 3.806541 4.443407 6.269577 6.597895 3.776455 4.306847 2.518663 2.466979 6.599060 6.879734 0.000000 5.910103 8.383473 4.369786 6.685679 7.092950 8.708747 4.263582 2.927408 5.424010 2.894198 4.936765 2.191831 5.622884 5.386647 1.093081 6.579127 6.370964 7.751370 6.904921 8.293984 2.252938 3.288640 5.437673 5.639999 3.191589 3.901357 2.522444 3.077818 5.338162 5.245001 1.761355 0.000000 6.915924 9.598475 4.360004 6.838114 7.056754 8.949720 4.656333 3.539089 5.589773 2.816121 5.711301 2.177757 6.637609 6.124642 1.094567 7.738314 7.292150 8.061784 8.019077 8.349898 3.135285 4.220868 5.265955 5.978018 2.579569 3.764604 3.078609 2.532453 5.229111 5.732148 1.768264 1.765227 0.000000 2.760105 2.860792 5.863709 5.161239 5.944000 5.406460 4.776796 5.262061 5.196810 6.698039 3.425504 7.522803 2.151230 3.846981 7.990110 1.080952 3.393144 4.799146 2.150412 6.021279 5.413465 4.713120 6.275044 4.911943 7.310817 6.825515 7.153098 8.476487 6.054397 4.927739 8.782032 7.275963 8.525667 0.000000 5.623305 2.876745 4.675186 5.464087 5.254013 5.728117 4.686532 5.551254 5.738322 6.936999 3.427401 7.900438 3.852718 2.153334 7.759372 3.392463 1.082069 5.726751 2.149076 5.406070 5.145564 5.816342 6.543617 6.265902 6.958585 7.507809 8.070897 8.887304 4.686927 2.469170 8.688477 6.941321 7.798163 4.288848 0.000000 3.176806 6.346335 4.864935 2.134426 3.235519 2.150948 3.926397 5.004166 2.881171 5.748683 3.775589 7.087149 3.454001 4.719348 8.110605 4.177865 5.289655 1.078898 5.041559 3.154456 5.821903 4.845575 3.666776 2.571158 6.095501 5.286576 7.041207 7.632361 4.559656 5.329997 9.064509 7.920081 8.370731 4.436971 6.199996 0.000000 6.461052 7.072317 4.689906 3.138047 2.104034 2.150988 4.965118 6.492957 4.471508 7.122270 4.916018 8.642542 5.570797 4.795706 9.213503 6.049055 5.336715 3.139018 5.931388 1.079107 6.921147 6.996978 4.765770 5.201577 6.808676 7.030191 9.079155 9.156646 3.773858 4.687442 10.302540 9.012366 8.985864 6.786852 5.627534 4.167711 0.000000 C14H17Cl2N3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 297.0752999999998 AuxInfo=1/0/N:15,12,10,17,14,8,16,9,20,18,19,11,13,7,2,1,6,5,4,3/CRV:4.3,5.3,7.3,9.3,10.3,11.3,12.3,13.3,17.2,18.2/rA:37ClClONN2N2CCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;s4;;s3;s7;s4s7;s8;s7;s10;s1s11;s11;s12;s13;s14;s4s6;s2s16s17;s5s6;s8;s8;s9;s9;s10;s10;s12;s12;s3;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307750 0.2066235 0.1630234 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= 949 RedAO= T EigKep= 1.28D-06 NBF= 949 NBsUse= 945 1.00D-06 EigRej= 9.95D-07 NBFU= 945 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= 1052 1052 1052 1052 1052 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1703.90579253054 -1703.96327429418 -0.057481763641 -1703.96299592853 0.000278365648 -1703.96369366972 -0.000697741186 -1703.96372248170 -0.000028811984 -1703.96372916681 -0.000006685109 -1703.96373046773 -0.000001300922 -1703.96373052107 -0.000000053338 -1703.96373053731 -0.000000016237 -1703.96373053824 -0.000000000935 -1703.96373053807 0.000000000175 -1703.96373053815 -0.000000000086 -1703.96373054 12 1.698117305810e+03 -7.746298844741e+03 2.475891479962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603716368 LenY= 6602572538 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. PT42781S Tue Jul 13 08:47:13 2021 GINC-COPERNICIO PAULAPLA 13-Jul-2021 0 Single Point hexaconazole CONF9 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1703.9637305 RMSD=8.247e-09 Dipole=0.8784124,-0.0570959,-0.2906714 Quadrupole=-3.4908816,-1.7564522,5.2473338,-2.8436422,-4.1110302,1.5450305 PG=C01 [X(C14H17Cl2N3O1)] 0 0.1165265884 0.4059539327 -2.5000636128 0 -3.3546057023 3.4861449613 0.1973894839 0 1.3935636136 -0.9519900387 1.7961285254 0 -0.448468508 -2.4013511434 -0.0417510493 0 -0.7785346253 -2.7345952947 1.235124049 0 -2.5921647964 -2.8637012572 -0.1048978305 0 1.1982019033 -0.6022866493 0.427440843 0 2.5228523231 0.0415650034 -0.0293292731 0 0.887539234 -1.9112393524 -0.3470953624 0 3.7371004974 -0.8948884153 -0.0149709909 0 0.0468547495 0.4237872977 0.2961490715 0 5.0612579224 -0.1710935599 -0.3079217733 0 -0.4824256649 0.9128943619 -0.9076516096 0 -0.5172418445 0.9448275158 1.4675881429 0 5.4961113054 0.8110180929 0.7859054419 0 -1.5184488013 1.8429586003 -0.9494437303 0 -1.5479253479 1.8767275891 1.461382477 0 -1.5485650655 -2.4729200554 -0.8181622848 0 -2.0472711212 2.3167255852 0.2430573685 0 -2.0725059778 -3.0051270904 1.1412858955 0 2.6874835774 0.8778919684 0.6547890323 0 2.3975481258 0.4672491413 -1.0271785833 0 1.6090577346 -2.6666649596 -0.0374748687 0 0.9537062412 -1.7783149505 -1.4224815252 0 3.7959225803 -1.3898586109 0.9591728028 0 3.603375319 -1.6823803645 -0.765348138 0 4.9830994776 0.356315794 -1.2669201358 0 5.8450404098 -0.9251370379 -0.4391869118 0 0.703527418 -1.5895986095 2.048934287 0 -0.119089515 0.6054318272 2.4133525591 0 6.4754520302 1.2410280971 0.5589586531 0 4.7934812926 1.6411576552 0.8954745457 0 5.5673851144 0.3078466104 1.7553467476 0 -1.9021527407 2.1896168193 -1.8986839604 0 -1.9574579655 2.2536511579 2.3893296292 0 -1.5372202981 -2.2322268512 -1.8698080645 0 -2.651303712 -3.3171421412 1.9969208814