Gaussian 16 GINC-DUBNIO PAULAPLA Optimization bromuconazole_cis CONF3 water EM64L-G16RevC.01 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 32 32 94 94 554 (5D, 7F) 6-311+G(d,p) 90 90 C1[X(C13H12BrCl2N3O)] C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 364.9685999999998 0 1 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2502280/Gau-42541.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2502280/" chk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/water/CONF3/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization bromuconazole_cis CONF3 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 35 35 16 14 14 14 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 78.9183361 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 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 3 0 2 2 2 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 -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 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 1.9456 1.7374 1.7273 1.4207 1.4162 1.338 1.4404 1.3336 1.3074 1.3109 1.3464 1.5481 1.5434 1.5258 1.5169 1.0862 1.0904 1.5133 1.0911 1.0856 1.0898 1.0962 1.0896 1.3963 1.3933 1.3866 1.3846 1.0793 1.3828 1.0809 1.3823 1.0808 1.078 1.0786 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 111.2956 122.4652 109.5782 127.6686 102.3797 102.0049 105.471 106.4386 108.548 114.6631 112.0369 109.3055 101.9486 113.3764 110.6671 111.9441 111.0625 107.8297 113.623 112.4623 106.5021 102.2047 111.3335 110.811 112.1608 108.0824 107.6268 112.1563 109.08 107.5333 103.0902 111.2073 108.7746 111.522 113.6565 108.5071 123.7051 119.8519 116.4418 121.9983 115.6402 122.3594 122.5067 119.5058 117.987 118.9767 120.222 120.8012 119.0143 119.9557 121.0299 110.6038 122.9967 126.3807 119.2606 120.0391 120.7002 115.4258 121.4544 123.1169 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 8 8 8 11 18 6 6 6 18 18 18 6 6 11 11 5 5 20 20 18 18 4 4 4 11 11 11 13 13 13 4 4 4 9 9 9 13 13 13 4 4 9 9 11 11 8 8 8 21 21 21 22 22 22 1 1 1 9 9 9 23 23 23 8 8 15 15 8 8 14 14 2 2 13 13 13 13 28 28 14 14 29 29 15 15 30 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 12 12 12 6 6 11 11 11 11 11 11 18 18 18 18 20 20 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 11 13 10 26 27 20 20 8 24 25 8 24 25 7 31 7 31 7 32 5 31 6 32 10 21 22 10 21 22 10 21 22 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 1 12 23 1 12 23 1 12 23 4 26 27 4 26 27 4 26 27 2 16 2 16 17 28 17 28 19 29 19 29 19 30 19 30 3 17 3 17 3 16 3 16 -5.6005 116.6138 -125.8327 28.4636 -91.1554 149.4044 174.8328 0.5616 -87.368 36.7818 152.6478 85.8083 -150.0419 -34.176 -0.9101 -179.4242 -174.8024 6.6835 -0.0526 179.3398 0.8049 179.257 -0.4678 -179.8489 -19.4152 -139.9198 98.7773 -136.1711 103.3243 -17.9786 98.4962 -22.0084 -143.3113 -51.3347 -173.1858 67.7994 64.8658 -56.9853 -176.0001 -168.385 69.7639 -49.2509 178.7048 -1.7101 62.6421 -117.7728 -65.5854 113.9997 156.8639 35.4468 -82.8941 -81.6365 156.9465 38.6056 38.9542 -82.4629 159.1962 -161.7243 -42.3228 80.7202 -39.5114 79.8901 -157.0669 79.1999 -161.3986 -38.3556 -0.6883 179.8626 179.7136 0.2646 -179.9703 0.2797 -0.3558 179.8942 -179.5564 0.3213 -0.0747 179.803 0.2542 -179.7919 -179.9921 -0.0383 179.8648 -0.0411 -0.0122 -179.9181 -179.9505 -0.0453 0.0962 -179.9986 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 576 A 554 A 908 576 2267.7125145740 32 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= 554 RedAO= T EigKep= 2.07D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 8.19D-07 NBFU= 551 Berny optimization. local minimum Step number 20 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00179 0.00380 0.00474 0.00649 0.01070 0.01606 0.01729 0.02199 0.02250 0.02270 0.02291 0.02308 0.02314 0.02334 0.02633 0.02654 0.03297 0.03566 0.04342 0.04594 0.04751 0.04999 0.05397 0.05624 0.05684 0.05958 0.06318 0.06381 0.06856 0.07102 0.07600 0.08727 0.09657 0.09881 0.10612 0.11246 0.13070 0.13440 0.14958 0.15891 0.15996 0.16005 0.16016 0.16092 0.16700 0.21601 0.21944 0.22304 0.22456 0.23269 0.23586 0.24614 0.24998 0.25071 0.25372 0.26682 0.27188 0.28661 0.29532 0.29886 0.31765 0.32279 0.33549 0.34181 0.34574 0.34707 0.34834 0.34895 0.35270 0.35690 0.35887 0.35901 0.36005 0.36159 0.36218 0.36755 0.39163 0.39578 0.40232 0.43536 0.45993 0.47924 0.48567 0.49262 0.51246 0.53071 0.54356 0.55294 0.60916 0.62623 -2.31930125e-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 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 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 3.74326 3.34833 3.32951 2.73679 2.72051 2.57852 2.74919 2.53942 2.49639 2.50849 2.57451 2.92888 2.92028 2.90612 2.87627 2.05097 2.05995 2.87213 2.05550 2.05051 2.05987 2.06889 2.06003 2.65216 2.64464 2.63120 2.62782 2.04211 2.62264 2.04338 2.62231 2.04492 2.03572 2.03868 1.94406 2.12785 1.90962 2.24070 1.79154 1.79216 1.82751 1.83516 1.90453 2.01988 1.95803 1.91001 1.77108 1.97972 1.92270 1.96471 1.92458 1.89855 1.98112 1.96171 1.83203 1.79201 1.95330 1.94790 1.96431 1.87445 1.88696 1.95706 1.88120 1.89791 1.80791 1.91136 1.89417 1.94528 1.98294 1.91783 2.16870 2.08205 2.03242 2.13559 2.01100 2.13654 2.14000 2.06619 2.07699 2.07065 2.10157 2.11096 2.07052 2.10296 2.10970 1.92730 2.14336 2.21243 2.07597 2.09096 2.11625 2.00407 2.12490 2.15419 0.08695 2.22351 -2.01234 0.34617 -1.73087 2.45870 3.05295 0.01050 -1.69467 0.46757 2.51274 1.32754 -2.79341 -0.74823 -0.01315 -3.14053 -3.04735 0.10846 -0.00476 3.13028 0.00949 3.13616 -0.00277 -3.13769 -0.47987 -2.59144 1.55896 -2.49116 1.68046 -0.45233 1.58339 -0.52817 -2.66096 -1.07812 3.08935 1.00102 0.92882 -1.18690 3.00796 -3.12171 1.04575 -1.04258 3.12962 -0.00568 1.11255 -2.02275 -1.15417 1.99371 2.80376 0.68174 -1.40955 -1.35737 2.80379 0.71250 0.76631 -1.35572 2.83618 -2.77712 -0.72359 1.45451 -0.64192 1.41160 -2.69347 1.45311 -2.77654 -0.59843 -0.00665 -3.13618 3.12882 -0.00072 3.13577 -0.00077 -0.00002 -3.13655 -3.13008 0.00823 0.00025 3.13856 0.00119 -3.13849 3.13769 -0.00198 3.14048 0.00098 0.00219 -3.13731 -3.14116 -0.00167 -0.00150 3.13799 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00000 0.00002 0.00000 0.00001 -0.00001 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00002 -0.00002 0.00000 0.00000 -0.00002 0.00001 -0.00004 -0.00000 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00011 0.00011 0.00010 -0.00009 -0.00009 -0.00007 0.00002 0.00008 0.00017 0.00019 0.00017 0.00010 0.00012 0.00010 -0.00010 -0.00002 -0.00004 0.00005 -0.00003 -0.00002 0.00008 -0.00001 -0.00003 -0.00004 -0.00008 -0.00011 -0.00010 -0.00005 -0.00008 -0.00008 -0.00008 -0.00011 -0.00011 -0.00010 -0.00013 -0.00011 -0.00011 -0.00014 -0.00012 -0.00008 -0.00011 -0.00010 0.00003 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0.00004 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 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 0.00002 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00003 0.00000 -0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00001 0.00002 0.00000 0.00001 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00004 0.00006 0.00007 0.00002 0.00005 0.00004 0.00013 0.00020 0.00006 0.00007 0.00007 -0.00002 -0.00001 -0.00001 -0.00026 -0.00008 -0.00019 -0.00000 -0.00008 -0.00009 0.00019 0.00000 -0.00007 -0.00006 -0.00008 -0.00008 -0.00010 -0.00008 -0.00008 -0.00010 -0.00012 -0.00012 -0.00014 -0.00016 -0.00015 -0.00016 -0.00018 -0.00017 -0.00018 -0.00015 -0.00014 -0.00015 -0.00000 -0.00001 0.00005 0.00004 -0.00000 -0.00001 0.00009 0.00010 0.00012 0.00009 0.00009 0.00012 0.00009 0.00010 0.00012 -0.00008 -0.00009 -0.00010 -0.00007 -0.00008 -0.00009 -0.00010 -0.00010 -0.00011 0.00001 -0.00000 0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 3.74323 3.34832 3.32950 2.73683 2.72051 2.57852 2.74919 2.53943 2.49640 2.50849 2.57451 2.92887 2.92028 2.90612 2.87628 2.05097 2.05995 2.87212 2.05550 2.05050 2.05987 2.06890 2.06003 2.65218 2.64464 2.63120 2.62781 2.04211 2.62264 2.04338 2.62231 2.04492 2.03572 2.03867 1.94405 2.12784 1.90963 2.24068 1.79153 1.79216 1.82748 1.83516 1.90451 2.01991 1.95803 1.91002 1.77107 1.97972 1.92270 1.96471 1.92457 1.89856 1.98114 1.96171 1.83205 1.79198 1.95330 1.94790 1.96430 1.87444 1.88697 1.95708 1.88119 1.89792 1.80791 1.91136 1.89419 1.94526 1.98295 1.91783 2.16872 2.08203 2.03242 2.13561 2.01099 2.13653 2.14000 2.06619 2.07699 2.07066 2.10157 2.11096 2.07053 2.10295 2.10970 1.92729 2.14336 2.21244 2.07597 2.09097 2.11624 2.00408 2.12489 2.15419 0.08699 2.22357 -2.01228 0.34619 -1.73082 2.45874 3.05308 0.01071 -1.69460 0.46764 2.51282 1.32753 -2.79342 -0.74824 -0.01342 -3.14060 -3.04754 0.10846 -0.00484 3.13020 0.00969 3.13616 -0.00284 -3.13775 -0.47996 -2.59152 1.55886 -2.49125 1.68038 -0.45243 1.58327 -0.52829 -2.66110 -1.07828 3.08920 1.00086 0.92864 -1.18707 3.00778 -3.12186 1.04561 -1.04272 3.12962 -0.00569 1.11260 -2.02271 -1.15417 1.99370 2.80386 0.68184 -1.40943 -1.35728 2.80389 0.71262 0.76640 -1.35562 2.83630 -2.77721 -0.72368 1.45441 -0.64200 1.41153 -2.69356 1.45302 -2.77664 -0.59855 -0.00664 -3.13619 3.12883 -0.00071 3.13577 -0.00077 -0.00003 -3.13656 -3.13009 0.00822 0.00025 3.13857 0.00120 -3.13848 3.13770 -0.00197 3.14049 0.00098 0.00219 -3.13732 -3.14117 -0.00168 -0.00151 3.13799 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000613 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.099126e-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 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 1.9809 1.7719 1.7619 1.4482 1.4396 1.3645 1.4548 1.3438 1.321 1.3274 1.3624 1.5499 1.5453 1.5379 1.5221 1.0853 1.0901 1.5199 1.0877 1.0851 1.09 1.0948 1.0901 1.4035 1.3995 1.3924 1.3906 1.0806 1.3878 1.0813 1.3877 1.0821 1.0773 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 111.3864 121.9165 109.4131 128.3824 102.6477 102.6835 104.7085 105.1466 109.1213 115.7308 112.1871 109.4356 101.4752 113.4297 110.1624 112.5693 110.2704 108.7792 113.5098 112.3976 104.9677 102.6744 111.9161 111.6067 112.5467 107.3982 108.1149 112.1313 107.785 108.7424 103.5858 109.5127 108.5282 111.4565 113.6139 109.8837 124.2576 119.2927 116.4488 122.3603 115.2219 122.4145 122.6127 118.3838 119.0028 118.6393 120.4113 120.9492 118.6322 120.4907 120.8771 110.4259 122.8053 126.7631 118.9443 119.8033 121.2523 114.825 121.7477 123.4262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 8 11 18 6 6 6 18 18 18 6 6 11 11 5 5 20 20 18 18 4 4 4 11 11 11 13 13 13 4 4 4 9 9 9 13 13 13 4 4 9 9 11 11 8 8 8 21 21 21 22 22 22 1 1 1 9 9 9 23 23 23 8 8 15 15 8 8 14 14 2 2 13 13 13 13 28 28 14 14 29 29 15 15 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 12 12 12 6 6 11 11 11 11 11 11 18 18 18 18 20 20 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 11 13 10 26 27 20 20 8 24 25 8 24 25 7 31 7 31 7 32 5 31 6 32 10 21 22 10 21 22 10 21 22 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 1 12 23 1 12 23 1 12 23 4 26 27 4 26 27 4 26 27 2 16 2 16 17 28 17 28 19 29 19 29 19 30 19 30 3 17 3 17 3 16 3 4.9817 127.3978 -115.2988 19.834 -99.1715 140.8731 174.921 0.6018 -97.0972 26.7898 143.9696 76.0627 -160.0503 -42.8705 -0.7537 -179.9389 -174.6005 6.2143 -0.2726 179.3521 0.5438 179.6889 -0.1586 -179.7762 -27.4948 -148.4784 89.3218 -142.7332 96.2832 -25.9166 90.7218 -30.2619 -152.4617 -61.7715 177.0066 57.3542 53.2176 -68.0042 172.3434 -178.861 59.9171 -59.7352 179.3141 -0.3255 63.7444 -115.8952 -66.1292 114.2312 160.6438 39.0609 -80.7614 -77.7715 160.6456 40.8233 43.9061 -77.6768 162.5009 -159.1175 -41.4589 83.3375 -36.7796 80.879 -154.3246 83.2572 -159.0842 -34.2878 -0.381 -179.6901 179.268 -0.0411 179.6664 -0.0439 -0.0009 -179.7112 -179.3404 0.4715 0.0145 179.8264 0.068 -179.822 179.7765 -0.1134 179.9364 0.0561 0.1255 -179.7548 -179.9752 -0.0959 -0.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0437527505 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.960568 0.000000 9.020861 5.322063 0.000000 4.060709 4.571019 6.616731 0.000000 5.038888 4.493516 8.135942 2.749328 0.000000 4.773494 4.796489 9.063397 3.676837 1.337989 0.000000 5.657272 6.641150 10.079735 3.989240 2.174219 2.243561 0.000000 4.157584 3.170291 6.056462 1.420696 2.476667 3.268208 4.330478 0.000000 2.907141 3.259467 6.805959 2.363968 3.103579 3.282770 4.732912 1.548096 0.000000 1.945612 4.638425 7.289995 2.294957 3.900416 4.121096 5.019986 2.381133 1.516859 0.000000 5.180625 3.285227 6.737737 2.375160 1.440398 2.435979 3.570477 1.543376 2.602428 3.667895 0.000000 2.885409 5.325438 7.619095 1.416250 3.316410 3.827264 4.056632 2.342141 2.358318 1.513349 3.362736 0.000000 5.150083 2.745775 4.531233 2.392821 3.785567 4.657061 5.723968 1.525816 2.548973 3.278752 2.503440 3.453555 0.000000 5.901386 1.737378 3.974996 3.724069 4.551588 5.247829 6.657206 2.577299 3.190566 4.211381 3.158095 4.686613 1.396344 0.000000 5.769189 4.003953 3.980024 2.675116 4.687616 5.714748 6.382584 2.526997 3.602299 3.843364 3.530492 3.754094 1.393281 2.371417 0.000000 7.023882 2.650626 2.688962 4.822776 5.855806 6.612418 7.944139 3.855851 4.479424 5.332686 4.432270 5.816412 2.438200 1.386552 2.759938 0.000000 6.909342 4.495328 2.699011 4.055221 5.962493 6.992337 7.711160 3.820579 4.783483 5.040999 4.707579 5.082777 2.435501 2.760371 1.384574 2.403065 0.000000 5.544685 5.729895 8.833309 3.004672 1.333556 2.182748 1.310908 3.314842 4.066485 4.478907 2.490133 3.472251 4.585155 5.551748 5.188035 6.781852 6.482452 0.000000 7.459157 3.948719 1.727267 4.941084 6.447930 7.366431 8.396303 4.329221 5.129525 5.669658 5.063330 5.967521 2.803988 2.385879 2.384200 1.382811 1.382307 7.171722 0.000000 5.155961 6.089091 10.131377 4.243710 2.061456 1.307410 1.346376 4.221375 4.260380 4.758532 3.452258 4.180536 5.678031 6.422827 6.578072 7.777922 7.906943 2.065290 8.423910 0.000000 3.312575 2.685384 6.373421 3.243176 3.971967 4.073283 5.736405 2.216018 1.086181 2.170729 3.238276 3.312855 2.624897 2.815587 3.747616 3.991567 4.702605 5.047319 4.790156 5.160363 0.000000 2.935858 3.574714 7.732652 2.947364 2.717832 2.478055 4.193641 2.185677 1.090419 2.163038 2.631862 2.792030 3.410678 3.924700 4.552332 5.275127 5.761763 3.762689 6.050791 3.472077 1.759005 0.000000 2.486329 4.785096 6.680076 2.711455 4.771875 5.123548 5.992912 2.817450 2.166906 1.091077 4.297297 2.157304 3.213008 4.093744 3.503957 4.999225 4.520064 5.338067 5.168043 5.810109 2.414252 3.052530 0.000000 5.573009 2.602276 6.768495 3.336689 2.055218 2.588642 4.196219 2.196418 2.863989 4.206754 1.085584 4.213437 2.849724 3.008532 4.077531 4.272835 5.091789 3.284309 5.158870 3.793338 3.205390 2.733132 4.815802 0.000000 6.087174 3.755523 6.424639 2.674817 2.052604 3.260268 3.901352 2.160879 3.522963 4.437882 1.089828 3.914734 2.641546 3.316279 3.359235 4.381865 4.414607 2.657620 4.831933 4.087480 4.107353 3.694245 4.934271 1.754725 0.000000 2.937853 5.789942 8.570600 2.081001 2.954566 3.236664 3.207274 2.876488 2.776253 2.170025 3.466231 1.096182 4.228905 5.397832 4.679036 6.624973 6.043800 2.927820 6.885810 3.318961 3.826088 2.780355 3.058747 4.296307 4.093192 0.000000 3.302655 6.212993 7.840162 2.046080 4.252592 4.830932 4.715327 3.221674 3.328407 2.191095 4.293138 1.089646 4.064844 5.367299 4.008037 6.351254 5.234906 4.172493 6.282287 5.030472 4.173870 3.848518 2.430458 5.204308 4.681076 1.774045 0.000000 5.602803 4.882819 4.816588 2.264037 4.641660 5.725992 6.036526 2.711671 3.812498 3.706455 3.739375 3.267642 2.141800 3.358495 1.079284 3.838963 2.117642 4.882716 3.351879 6.405196 4.198010 4.726103 3.400549 4.509643 3.532298 4.201012 3.292385 0.000000 7.724952 2.755940 2.840077 5.802654 6.570927 7.217631 8.712719 4.720998 5.188429 6.154180 5.151948 6.756482 3.411494 2.144658 3.840778 1.080876 3.385545 7.584859 2.147361 8.441911 4.555694 5.887738 5.837335 4.793017 5.138333 7.521627 7.344860 4.919837 0.000000 7.536317 5.576079 2.861276 4.635810 6.736637 7.827035 8.327490 4.667008 5.649550 5.696685 5.567622 5.599853 3.406320 3.841098 2.140012 3.387066 1.080810 7.099160 2.149233 8.649606 5.635657 6.649123 5.091469 6.051430 5.185207 6.588128 5.554310 2.430789 4.285713 0.000000 6.117170 6.082348 8.522661 2.957046 2.122778 3.209052 2.134699 3.518546 4.559765 4.845738 2.813256 3.656024 4.557122 5.623115 4.892371 6.725924 6.119013 1.077987 6.927271 3.122129 5.525030 4.482358 5.556631 3.737225 2.584523 3.316271 4.151921 4.465564 7.593775 6.611820 0.000000 5.414958 6.809843 11.090358 5.187994 3.100393 2.084335 2.136111 5.142863 4.946327 5.380912 4.439911 4.931467 6.617459 7.299895 7.562604 8.672688 8.896390 3.107051 9.378976 1.078612 5.783690 4.034148 6.464939 4.655095 5.130087 3.984751 5.749449 7.395578 9.288456 9.654967 4.134855 0.000000 C13H12BrCl2N3O 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3276822 0.1352044 0.1152536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.013719 0.000000 8.877106 5.379250 0.000000 4.114354 4.654759 6.684933 0.000000 5.195921 4.440966 8.237309 2.853239 0.000000 5.272206 4.597619 9.080078 3.961975 1.364495 0.000000 5.642738 6.537911 10.285042 4.123262 2.193849 2.261066 0.000000 4.204756 3.225429 6.108789 1.448249 2.495722 3.384200 4.340689 0.000000 2.940374 3.338252 6.859175 2.374747 3.035552 3.375814 4.528831 1.549894 0.000000 1.980850 4.646477 7.170032 2.326042 3.995915 4.484804 5.035399 2.378542 1.522058 0.000000 5.316860 3.347024 6.802184 2.378040 1.454810 2.465213 3.608154 1.545345 2.621052 3.719759 0.000000 2.920281 5.402835 7.538133 1.439630 3.566733 4.376382 4.302320 2.385484 2.375244 1.519864 3.478648 0.000000 5.110150 2.787689 4.571942 2.433419 3.826535 4.703625 5.804479 1.537852 2.562681 3.198099 2.516870 3.421732 0.000000 5.861462 1.771859 4.011808 3.774257 4.556717 5.179696 6.679922 2.600884 3.227826 4.136464 3.190388 4.673363 1.403464 0.000000 5.662129 4.051183 4.017765 2.701036 4.783290 5.837157 6.573999 2.535656 3.600471 3.717572 3.544486 3.650084 1.399482 2.382834 0.000000 6.934502 2.679694 2.719775 4.874078 5.884112 6.544222 8.015530 3.883112 4.516893 5.228769 4.471406 5.770201 2.450186 1.392371 2.774244 0.000000 6.762734 4.544312 2.731353 4.085762 6.062858 7.082586 7.924886 3.838069 4.793016 4.897610 4.733577 4.963471 2.447446 2.775357 1.390581 2.418681 0.000000 5.416168 5.715320 9.059643 3.006273 1.343803 2.210554 1.327435 3.275169 3.829265 4.372064 2.519920 3.522297 4.656812 5.613282 5.342411 6.897974 6.674941 0.000000 7.317618 3.983507 1.761900 4.977694 6.511550 7.366787 8.546525 4.346944 5.148524 5.530174 5.092514 5.870583 2.810065 2.391058 2.389281 1.387839 1.387666 7.337685 0.000000 5.516528 5.897550 10.227303 4.523454 2.096743 1.321034 1.362371 4.312759 4.228620 5.035929 3.496805 4.701606 5.752476 6.386078 6.757553 7.758728 8.070539 2.100544 8.491335 0.000000 3.313440 2.701599 6.488498 3.294043 3.809504 3.956723 5.436920 2.217619 1.085329 2.182345 3.204385 3.342127 2.671066 2.863134 3.812803 4.059729 4.786024 4.775169 4.867948 4.946828 0.000000 2.983972 3.783470 7.846323 2.869627 2.572167 2.555694 3.782097 2.180625 1.090077 2.157444 2.676660 2.753968 3.455541 4.044036 4.552606 5.395535 5.790865 3.350072 6.124167 3.304092 1.768596 0.000000 2.493968 4.706342 6.473423 2.783832 4.848040 5.416996 6.051876 2.799054 2.176164 1.087724 4.305975 2.170403 3.081151 3.935910 3.337575 4.801749 4.316028 5.281573 4.945299 6.065789 2.447297 3.057534 0.000000 5.815860 2.620120 6.705462 3.348383 2.058616 2.554554 4.223922 2.197479 2.968100 4.315586 1.085081 4.371984 2.780738 2.945535 3.998387 4.200060 5.005530 3.326166 5.067906 3.793412 3.215448 2.972820 4.834006 0.000000 6.131334 3.957363 6.604315 2.561021 2.071419 3.268229 3.974079 2.145998 3.522462 4.407397 1.090037 3.892508 2.715755 3.472544 3.402002 4.556683 4.501844 2.736829 4.969334 4.133659 4.119746 3.695077 4.881878 1.767955 0.000000 2.958294 5.949529 8.549562 2.079434 3.311690 3.971832 3.505790 2.961739 2.800983 2.173922 3.675260 1.094810 4.254782 5.457061 4.621949 6.651417 5.973287 2.987182 6.850486 4.009876 3.845736 2.745777 3.061453 4.588730 4.143877 0.000000 3.358343 6.219731 7.614249 2.063566 4.534524 5.424469 5.118984 3.225641 3.335081 2.196751 4.372724 1.090121 3.952943 5.262287 3.796791 6.191213 4.984183 4.329166 6.055478 5.673335 4.196067 3.816543 2.430437 5.302349 4.607702 1.788521 0.000000 5.477172 4.920038 4.866254 2.253165 4.747701 5.908449 6.267301 2.694065 3.776509 3.568678 3.726660 3.119494 2.136394 3.363783 1.080637 3.854861 2.135107 5.036214 3.366404 6.652956 4.239241 4.655232 3.265379 4.423404 3.494550 4.080654 3.045543 0.000000 7.643232 2.776925 2.863330 5.857313 6.580971 7.094232 8.748408 4.751863 5.235609 6.059861 5.197789 6.723157 3.424938 2.152253 3.855531 1.081310 3.400546 7.688443 2.153802 8.363004 4.620397 6.039477 5.641409 4.733866 5.337395 7.567480 7.196060 4.936152 0.000000 7.366283 5.626204 2.881891 4.666068 6.864475 7.961386 8.601791 4.687786 5.656490 5.548084 5.596263 5.461931 3.422683 3.857462 2.152150 3.400855 1.082123 7.331625 2.153571 8.873203 5.725294 6.659766 4.896109 5.966290 5.255087 6.486584 5.275662 2.463631 4.297655 0.000000 5.738179 6.156461 8.848500 2.754086 2.129526 3.236588 2.152737 3.409281 4.229620 4.528618 2.842615 3.392542 4.636292 5.748290 5.046618 6.931618 6.351834 1.077255 7.171468 3.156621 5.226753 3.984643 5.323754 3.805316 2.703037 2.971043 3.979726 4.572111 7.808374 6.877800 0.000000 5.939715 6.555944 11.145607 5.520952 3.137169 2.099707 2.153874 5.259054 4.968261 5.762114 4.484633 5.556845 6.689616 7.230373 7.749793 8.608409 9.054227 3.142270 9.416388 1.078821 5.585806 3.946688 6.812997 4.645721 5.167458 4.796293 6.526505 7.671921 9.145453 9.882184 4.169680 0.000000 C13H12BrCl2N3O 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080892 0.1372579 0.1140938 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= 562 562 562 562 562 MxSgAt= 32 MxSgA2= 32. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2242.3567414337 32 32 32 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 -0.0432942735 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2247.9965202141 32 32 32 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 -0.0436060992 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2245.4581775581 32 32 32 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 -0.0434955115 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2241.8982607186 32 32 32 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 -0.0432861022 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2245.2579079402 32 32 32 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 -0.0434947015 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2245.4537739132 32 32 32 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 -0.0434502356 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2246.5572084326 32 32 32 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 -0.0434508867 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2246.9298117063 32 32 32 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 -0.0434531793 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2247.2879143063 32 32 32 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 -0.0434637347 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2246.7386292735 32 32 32 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 -0.0434499464 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2245.6056946374 32 32 32 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 -0.0434396076 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2245.9170429124 32 32 32 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 -0.0434836902 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2245.9615598399 32 32 32 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 -0.0434481631 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2246.1542238484 32 32 32 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 -0.0434490907 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2246.2500900812 32 32 32 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 -0.0434493248 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2246.3393434172 32 32 32 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 -0.0434498115 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2246.2637940786 32 32 32 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 -0.0434459134 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2246.2639484261 32 32 32 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 -0.0434467647 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2246.2425974313 32 32 32 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 -0.0434461057 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 554 RedAO= T EigKep= 2.22D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 9.06D-07 NBFU= 551 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= 562 562 562 562 562 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.47361536298 -4236.65020846675 -0.176593103770 -4236.81914669325 -0.168938226509 -4236.88358519142 -0.064438498164 -4236.90887304948 -0.025287858067 -4236.91020850540 -0.001335455912 -4236.91027362058 -0.000065115188 -4236.91028086720 -0.000007246615 -4236.91028149080 -0.000000623602 -4236.91028153675 -0.000000045946 -4236.91028154300 -0.000000006256 -4236.91028154335 -0.000000000342 -4236.91028154351 -0.000000000166 -4236.91028154328 0.000000000235 -4236.91028154335 -0.000000000073 -4236.91028154 15 4.229173874558e+03 -1.460242270319e+04 3.868666360462e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349933 LenY= 6605017581 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. 1.58326620e+00 1.60874642e-01 -6.95899770e-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 35 17 17 8 7 7 7 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 -0.009774984 0.002450200 0.001688894 -0.002744548 0.000309919 0.015169655 0.011857128 0.009579231 -0.003318285 0.005307704 -0.008010954 -0.011431356 0.010698997 0.003857860 -0.004684326 -0.005417384 0.008839370 0.015578484 -0.007713941 -0.012217699 -0.005257594 0.004343682 0.004435076 0.007743138 -0.001699246 0.002622428 0.005982801 0.005373552 0.002143714 -0.002843329 0.007937844 0.001289545 0.002985160 -0.010486679 -0.001434618 -0.005313412 -0.000026587 -0.000627838 -0.000789195 0.002066019 0.000450230 -0.005545075 -0.001273770 -0.001687772 -0.004366895 0.002534883 0.002784403 0.003247913 0.000641701 -0.000493939 -0.005077175 0.010831104 -0.002179720 -0.011987634 -0.006006421 -0.004833633 0.002020855 -0.014679475 -0.007027712 0.008043468 0.000310610 -0.000175090 -0.000575426 0.000039349 -0.000630590 -0.001291318 -0.001508148 -0.001046464 0.000763223 -0.000994669 0.000538366 0.000169662 -0.000503817 0.000236079 -0.001896503 0.000615867 -0.000341604 0.001513910 0.000851259 0.000406360 -0.000793253 -0.001579200 -0.001188459 0.000611215 0.000322319 0.000414017 0.000303977 0.000793301 0.000555210 -0.000926194 0.000319927 0.001070409 -0.000045204 -0.000436378 -0.000086327 0.000319820 0.015578484 0.005342121 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -4236.91481728297 -4236.91481858936 -0.000001306384 -4236.91481859466 -0.000000005308 -4236.91481860598 -0.000000011312 -4236.91481860659 -0.000000000609 -4236.91481860660 -0.000000000018 -4236.91481860674 -0.000000000138 -4236.91481860679 -0.000000000053 -4236.91481861 8 4.228530178059e+03 -1.455880773145e+04 3.847159626830e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349933 LenY= 6605017581 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) PT193489.400S Sat Jul 3 12:15:08 2021 1.53341825e+00 3.80453193e-01 -9.73685654e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -4236.9148186 3.75E-9 7.264E-6 -3.3473023,-6.8908845,10.2381868,-8.4415457,0.2179044,3.0781917 C01 [X(C13H12Br1Cl2N3O1)] 1.2183701 0.7001596 -1.212242 0.000008436 0.000003585 0.000000835 0.000008620 0.000001692 -0.000005352 -0.000000776 -0.000009347 -0.000003190 -0.000010724 0.000006998 -0.000008062 0.000011995 -0.000014861 0.000020301 -0.000008005 0.000024860 0.000000728 0.000008344 -0.000013821 0.000006388 0.000003765 -0.000002600 0.000007459 -0.000003275 -0.000000570 0.000000441 -0.000010951 0.000011260 0.000008085 0.000012418 -0.000003378 -0.000001002 0.000009646 -0.000008783 0.000001756 -0.000002389 -0.000003868 -0.000007733 0.000005483 0.000002319 0.000007881 0.000001567 -0.000001921 -0.000000174 -0.000001134 -0.000007372 -0.000006106 -0.000001509 -0.000005749 -0.000000785 -0.000023628 0.000020855 -0.000019371 0.000006329 0.000000798 -0.000002207 -0.000006299 -0.000003002 0.000003417 0.000003182 0.000000558 -0.000004935 -0.000001053 0.000000046 0.000000815 0.000003307 0.000001154 0.000001243 -0.000002949 -0.000001590 -0.000001778 -0.000003224 -0.000001020 -0.000003201 -0.000003254 0.000004159 0.000004124 -0.000003415 0.000002336 0.000001801 -0.000001549 -0.000002137 -0.000000812 0.000005122 -0.000002637 -0.000002469 -0.000000527 -0.000002949 -0.000002935 -0.000003860 0.000001142 0.000002052 0.000000307 0.000003843 0.000002785 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization bromuconazole_cis CONF3 water EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization bromuconazole_cis CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 35 35 16 14 14 14 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 78.9183361 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 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 3 0 2 2 2 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 24.5000000 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 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/bromuconazole_cis/water/CONF3/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 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 1.9809 1.7719 1.7619 1.4482 1.4396 1.3645 1.4548 1.3438 1.321 1.3274 1.3624 1.5499 1.5453 1.5379 1.5221 1.0853 1.0901 1.5199 1.0877 1.0851 1.09 1.0948 1.0901 1.4035 1.3995 1.3924 1.3906 1.0806 1.3878 1.0813 1.3877 1.0821 1.0773 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 111.3864 121.9165 109.4131 128.3824 102.6477 102.6835 104.7085 105.1466 109.1213 115.7308 112.1871 109.4356 101.4752 113.4297 110.1624 112.5693 110.2704 108.7792 113.5098 112.3976 104.9677 102.6744 111.9161 111.6067 112.5467 107.3982 108.1149 112.1313 107.785 108.7424 103.5858 109.5127 108.5282 111.4565 113.6139 109.8837 124.2576 119.2927 116.4488 122.3603 115.2219 122.4145 122.6127 118.3838 119.0028 118.6393 120.4113 120.9492 118.6322 120.4907 120.8771 110.4259 122.8053 126.7631 118.9443 119.8033 121.2523 114.825 121.7477 123.4262 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 8 8 8 11 18 6 6 6 18 18 18 6 6 11 11 5 5 20 20 18 18 4 4 4 11 11 11 13 13 13 4 4 4 9 9 9 13 13 13 4 4 9 9 11 11 8 8 8 21 21 21 22 22 22 1 1 1 9 9 9 23 23 23 8 8 15 15 8 8 14 14 2 2 13 13 13 13 28 28 14 14 29 29 15 15 30 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 12 12 12 6 6 11 11 11 11 11 11 18 18 18 18 20 20 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 9 11 13 10 26 27 20 20 8 24 25 8 24 25 7 31 7 31 7 32 5 31 6 32 10 21 22 10 21 22 10 21 22 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 1 12 23 1 12 23 1 12 23 4 26 27 4 26 27 4 26 27 2 16 2 16 17 28 17 28 19 29 19 29 19 30 19 30 3 17 3 17 3 16 3 16 4.9817 127.3978 -115.2988 19.834 -99.1715 140.8731 174.921 0.6018 -97.0972 26.7898 143.9696 76.0627 -160.0503 -42.8705 -0.7537 -179.9389 -174.6005 6.2143 -0.2726 179.3521 0.5438 179.6889 -0.1586 -179.7762 -27.4948 -148.4784 89.3218 -142.7332 96.2832 -25.9166 90.7218 -30.2619 -152.4617 -61.7715 177.0066 57.3542 53.2176 -68.0042 172.3434 -178.861 59.9171 -59.7352 179.3141 -0.3255 63.7444 -115.8952 -66.1292 114.2312 160.6438 39.0609 -80.7614 -77.7715 160.6456 40.8233 43.9061 -77.6768 162.5009 -159.1175 -41.4589 83.3375 -36.7796 80.879 -154.3246 83.2572 -159.0842 -34.2878 -0.381 -179.6901 179.268 -0.0411 179.6664 -0.0439 -0.0009 -179.7112 -179.3404 0.4715 0.0145 179.8264 0.068 -179.822 179.7765 -0.1134 179.9364 0.0561 0.1255 -179.7548 -179.9752 -0.0959 -0.0857 179.7936 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00167 0.00452 0.00463 0.00533 0.00813 0.00889 0.01435 0.01705 0.01784 0.02071 0.02406 0.02459 0.02553 0.02573 0.02729 0.02813 0.02996 0.03652 0.03946 0.04203 0.04461 0.04541 0.04650 0.04879 0.05610 0.05785 0.05875 0.06428 0.06788 0.06939 0.07267 0.08114 0.08451 0.09295 0.09523 0.09647 0.11083 0.11167 0.11241 0.11762 0.11914 0.12077 0.12280 0.14764 0.15090 0.15365 0.15792 0.18167 0.18243 0.19497 0.20197 0.20500 0.21589 0.22480 0.22785 0.23382 0.24471 0.25109 0.25305 0.25699 0.26192 0.26775 0.29609 0.29958 0.30241 0.32292 0.33145 0.34103 0.34397 0.34528 0.34774 0.35178 0.35243 0.35637 0.36232 0.36463 0.36613 0.37183 0.37698 0.38373 0.39440 0.40378 0.42090 0.42931 0.45608 0.46456 0.49032 0.50357 0.54594 0.55137 Angle between quadratic step and forces= 60.31 degrees. 1 2 0.00014020 0.00000001 0.00000001 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 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 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 3.74326 3.34833 3.32951 2.73679 2.72051 2.57852 2.74919 2.53942 2.49639 2.50849 2.57451 2.92888 2.92028 2.90612 2.87627 2.05097 2.05995 2.87213 2.05550 2.05051 2.05987 2.06889 2.06003 2.65216 2.64464 2.63120 2.62782 2.04211 2.62264 2.04338 2.62231 2.04492 2.03572 2.03868 1.94406 2.12785 1.90962 2.24070 1.79154 1.79216 1.82751 1.83516 1.90453 2.01988 1.95803 1.91001 1.77108 1.97972 1.92270 1.96471 1.92458 1.89855 1.98112 1.96171 1.83203 1.79201 1.95330 1.94790 1.96431 1.87445 1.88696 1.95706 1.88120 1.89791 1.80791 1.91136 1.89417 1.94528 1.98294 1.91783 2.16870 2.08205 2.03242 2.13559 2.01100 2.13654 2.14000 2.06619 2.07699 2.07065 2.10157 2.11096 2.07052 2.10296 2.10970 1.92730 2.14336 2.21243 2.07597 2.09096 2.11625 2.00407 2.12490 2.15419 0.08695 2.22351 -2.01234 0.34617 -1.73087 2.45870 3.05295 0.01050 -1.69467 0.46757 2.51274 1.32754 -2.79341 -0.74823 -0.01315 -3.14053 -3.04735 0.10846 -0.00476 3.13028 0.00949 3.13616 -0.00277 -3.13769 -0.47987 -2.59144 1.55896 -2.49116 1.68046 -0.45233 1.58339 -0.52817 -2.66096 -1.07812 3.08935 1.00102 0.92882 -1.18690 3.00796 -3.12171 1.04575 -1.04258 3.12962 -0.00568 1.11255 -2.02275 -1.15417 1.99371 2.80376 0.68174 -1.40955 -1.35737 2.80379 0.71250 0.76631 -1.35572 2.83618 -2.77712 -0.72359 1.45451 -0.64192 1.41160 -2.69347 1.45311 -2.77654 -0.59843 -0.00665 -3.13618 3.12882 -0.00072 3.13577 -0.00077 -0.00002 -3.13655 -3.13008 0.00823 0.00025 3.13856 0.00119 -3.13849 3.13769 -0.00198 3.14048 0.00098 0.00219 -3.13731 -3.14116 -0.00167 -0.00150 3.13799 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 -0.00003 -0.00003 0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00001 0.00004 -0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00003 -0.00006 0.00014 0.00018 0.00014 0.00008 0.00020 0.00006 0.00005 0.00008 -0.00007 -0.00009 -0.00006 -0.00025 -0.00006 -0.00013 0.00006 -0.00008 -0.00008 0.00019 -0.00001 -0.00006 -0.00006 -0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00005 -0.00006 -0.00002 -0.00007 -0.00019 -0.00017 -0.00020 -0.00019 -0.00017 -0.00020 -0.00017 -0.00014 -0.00017 -0.00002 -0.00005 0.00002 -0.00001 -0.00002 -0.00005 0.00010 0.00010 0.00016 0.00006 0.00006 0.00012 0.00009 0.00009 0.00015 -0.00016 -0.00015 -0.00017 -0.00015 -0.00013 -0.00016 -0.00021 -0.00019 -0.00022 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00008 -0.00003 -0.00003 0.00004 -0.00005 -0.00001 0.00000 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00004 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00004 0.00000 -0.00002 -0.00001 -0.00003 0.00002 -0.00002 -0.00001 0.00004 0.00003 0.00001 0.00004 -0.00005 -0.00002 -0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00003 -0.00001 0.00004 0.00001 -0.00004 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00007 -0.00003 -0.00006 0.00014 0.00018 0.00014 0.00008 0.00020 0.00006 0.00005 0.00008 -0.00007 -0.00009 -0.00006 -0.00025 -0.00006 -0.00013 0.00006 -0.00008 -0.00008 0.00019 -0.00001 -0.00006 -0.00006 -0.00003 0.00001 -0.00003 -0.00005 -0.00001 -0.00005 -0.00006 -0.00002 -0.00007 -0.00019 -0.00017 -0.00020 -0.00019 -0.00017 -0.00020 -0.00017 -0.00014 -0.00017 -0.00002 -0.00005 0.00002 -0.00001 -0.00002 -0.00005 0.00010 0.00010 0.00016 0.00006 0.00006 0.00012 0.00009 0.00009 0.00015 -0.00016 -0.00015 -0.00017 -0.00015 -0.00013 -0.00016 -0.00021 -0.00019 -0.00022 0.00000 -0.00001 0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00002 -0.00001 3.74318 3.34830 3.32948 2.73684 2.72046 2.57852 2.74920 2.53943 2.49641 2.50849 2.57452 2.92889 2.92027 2.90611 2.87627 2.05097 2.05995 2.87215 2.05550 2.05050 2.05987 2.06890 2.06003 2.65218 2.64463 2.63119 2.62781 2.04211 2.62263 2.04338 2.62231 2.04492 2.03571 2.03867 1.94405 2.12785 1.90963 2.24066 1.79153 1.79217 1.82748 1.83517 1.90451 2.01993 1.95804 1.90999 1.77107 1.97970 1.92272 1.96469 1.92457 1.89859 1.98115 1.96172 1.83207 1.79196 1.95329 1.94789 1.96431 1.87443 1.88696 1.95706 1.88119 1.89795 1.80790 1.91139 1.89419 1.94524 1.98294 1.91784 2.16870 2.08205 2.03242 2.13561 2.01099 2.13652 2.14000 2.06618 2.07699 2.07066 2.10157 2.11095 2.07053 2.10296 2.10970 1.92728 2.14335 2.21245 2.07597 2.09097 2.11624 2.00408 2.12489 2.15420 0.08687 2.22348 -2.01240 0.34631 -1.73069 2.45884 3.05303 0.01070 -1.69460 0.46762 2.51282 1.32747 -2.79349 -0.74829 -0.01341 -3.14059 -3.04748 0.10852 -0.00484 3.13020 0.00968 3.13615 -0.00283 -3.13775 -0.47990 -2.59142 1.55893 -2.49121 1.68045 -0.45238 1.58333 -0.52819 -2.66102 -1.07831 3.08918 1.00082 0.92863 -1.18707 3.00776 -3.12188 1.04561 -1.04275 3.12960 -0.00573 1.11257 -2.02276 -1.15420 1.99366 2.80387 0.68184 -1.40939 -1.35731 2.80385 0.71262 0.76639 -1.35563 2.83632 -2.77729 -0.72374 1.45434 -0.64207 1.41147 -2.69363 1.45291 -2.77673 -0.59865 -0.00665 -3.13620 3.12884 -0.00070 3.13578 -0.00075 -0.00003 -3.13656 -3.13010 0.00822 0.00025 3.13856 0.00120 -3.13846 3.13770 -0.00196 3.14049 0.00098 0.00220 -3.13732 -3.14117 -0.00167 -0.00152 3.13798 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000015 0.000003 0.000632 0.000140 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.050309e-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 1 2 3 4 4 5 5 5 6 7 7 8 8 8 9 9 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 18 20 10 14 19 8 12 6 11 18 20 18 20 9 11 13 10 21 22 12 23 24 25 26 27 14 15 16 17 28 19 29 19 30 31 32 1.9809 1.7719 1.7619 1.4482 1.4396 1.3645 1.4548 1.3438 1.321 1.3274 1.3624 1.5499 1.5453 1.5379 1.5221 1.0853 1.0901 1.5199 1.0877 1.0851 1.09 1.0948 1.0901 1.4035 1.3995 1.3924 1.3906 1.0806 1.3878 1.0813 1.3877 1.0821 1.0773 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 8 6 6 11 5 18 4 4 4 9 9 11 8 8 8 10 10 21 1 1 1 9 9 12 5 5 5 8 8 24 4 4 4 10 10 26 8 8 14 2 2 13 13 13 17 14 14 19 15 15 19 5 5 7 3 3 16 6 6 7 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 12 11 18 18 20 20 9 11 13 11 13 13 10 21 22 21 22 22 9 12 23 12 23 23 8 24 25 24 25 25 10 26 27 26 27 27 14 15 15 13 16 16 17 28 28 19 29 29 19 30 30 7 31 31 16 17 17 7 32 32 111.3864 121.9165 109.4131 128.3824 102.6477 102.6835 104.7085 105.1466 109.1213 115.7308 112.1871 109.4356 101.4752 113.4297 110.1624 112.5693 110.2704 108.7792 113.5098 112.3976 104.9677 102.6744 111.9161 111.6067 112.5467 107.3982 108.1149 112.1313 107.785 108.7424 103.5858 109.5127 108.5282 111.4565 113.6139 109.8837 124.2576 119.2927 116.4488 122.3603 115.2219 122.4145 122.6127 118.3838 119.0028 118.6393 120.4113 120.9492 118.6322 120.4907 120.8771 110.4259 122.8053 126.7631 118.9443 119.8033 121.2523 114.825 121.7477 123.4262 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 8 8 8 11 18 6 6 6 18 18 18 6 6 11 11 5 5 20 20 18 18 4 4 4 11 11 11 13 13 13 4 4 4 9 9 9 13 13 13 4 4 9 9 11 11 8 8 8 21 21 21 22 22 22 1 1 1 9 9 9 23 23 23 8 8 15 15 8 8 14 14 2 2 13 13 13 13 28 28 14 14 29 29 15 15 30 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 12 12 12 6 6 11 11 11 11 11 11 18 18 18 18 20 20 18 18 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 9 11 13 10 26 27 20 20 8 24 25 8 24 25 7 31 7 31 7 32 5 31 6 32 10 21 22 10 21 22 10 21 22 5 24 25 5 24 25 5 24 25 14 15 14 15 14 15 1 12 23 1 12 23 1 12 23 4 26 27 4 26 27 4 26 27 2 16 2 16 17 28 17 28 19 29 19 29 19 30 19 30 3 17 3 17 3 16 3 4.9817 127.3978 -115.2988 19.834 -99.1715 140.8731 174.921 0.6018 -97.0972 26.7898 143.9696 76.0627 -160.0503 -42.8705 -0.7537 -179.9389 -174.6005 6.2143 -0.2726 179.3521 0.5438 179.6889 -0.1586 -179.7762 -27.4948 -148.4784 89.3218 -142.7332 96.2832 -25.9166 90.7218 -30.2619 -152.4617 -61.7715 177.0066 57.3542 53.2176 -68.0042 172.3434 -178.861 59.9171 -59.7352 179.3141 -0.3255 63.7444 -115.8952 -66.1292 114.2312 160.6438 39.0609 -80.7614 -77.7715 160.6456 40.8233 43.9061 -77.6768 162.5009 -159.1175 -41.4589 83.3375 -36.7796 80.879 -154.3246 83.2572 -159.0842 -34.2878 -0.381 -179.6901 179.268 -0.0411 179.6664 -0.0439 -0.0009 -179.7112 -179.3404 0.4715 0.0145 179.8264 0.068 -179.822 179.7765 -0.1134 179.9364 0.0561 0.1255 -179.7548 -179.9752 -0.0959 -0.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 576 A 554 A 554 908 576 94 94 2246.2425974313 32 32 32 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 -0.0434461057 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.013719 0.000000 8.877106 5.379250 0.000000 4.114354 4.654759 6.684933 0.000000 5.195921 4.440966 8.237309 2.853239 0.000000 5.272206 4.597619 9.080078 3.961975 1.364495 0.000000 5.642738 6.537911 10.285042 4.123262 2.193849 2.261066 0.000000 4.204756 3.225429 6.108789 1.448249 2.495722 3.384200 4.340689 0.000000 2.940374 3.338252 6.859175 2.374747 3.035552 3.375814 4.528831 1.549894 0.000000 1.980850 4.646477 7.170032 2.326042 3.995915 4.484804 5.035399 2.378542 1.522058 0.000000 5.316860 3.347024 6.802184 2.378040 1.454810 2.465213 3.608154 1.545345 2.621052 3.719759 0.000000 2.920281 5.402835 7.538133 1.439630 3.566733 4.376382 4.302320 2.385484 2.375244 1.519864 3.478648 0.000000 5.110150 2.787689 4.571942 2.433419 3.826535 4.703625 5.804479 1.537852 2.562681 3.198099 2.516870 3.421732 0.000000 5.861462 1.771859 4.011808 3.774257 4.556717 5.179696 6.679922 2.600884 3.227826 4.136464 3.190388 4.673363 1.403464 0.000000 5.662129 4.051183 4.017765 2.701036 4.783290 5.837157 6.573999 2.535656 3.600471 3.717572 3.544486 3.650084 1.399482 2.382834 0.000000 6.934502 2.679694 2.719775 4.874078 5.884112 6.544222 8.015530 3.883112 4.516893 5.228769 4.471406 5.770201 2.450186 1.392371 2.774244 0.000000 6.762734 4.544312 2.731353 4.085762 6.062858 7.082586 7.924886 3.838069 4.793016 4.897610 4.733577 4.963471 2.447446 2.775357 1.390581 2.418681 0.000000 5.416168 5.715320 9.059643 3.006273 1.343803 2.210554 1.327435 3.275169 3.829265 4.372064 2.519920 3.522297 4.656812 5.613282 5.342411 6.897974 6.674941 0.000000 7.317618 3.983507 1.761900 4.977694 6.511550 7.366787 8.546525 4.346944 5.148524 5.530174 5.092514 5.870583 2.810065 2.391058 2.389281 1.387839 1.387666 7.337685 0.000000 5.516528 5.897550 10.227303 4.523454 2.096743 1.321034 1.362371 4.312759 4.228620 5.035929 3.496805 4.701606 5.752476 6.386078 6.757553 7.758728 8.070539 2.100544 8.491335 0.000000 3.313440 2.701599 6.488498 3.294043 3.809504 3.956723 5.436920 2.217619 1.085329 2.182345 3.204385 3.342127 2.671066 2.863134 3.812803 4.059729 4.786024 4.775169 4.867948 4.946828 0.000000 2.983972 3.783470 7.846323 2.869627 2.572167 2.555694 3.782097 2.180625 1.090077 2.157444 2.676660 2.753968 3.455541 4.044036 4.552606 5.395535 5.790865 3.350072 6.124167 3.304092 1.768596 0.000000 2.493968 4.706342 6.473423 2.783832 4.848040 5.416996 6.051876 2.799054 2.176164 1.087724 4.305975 2.170403 3.081151 3.935910 3.337575 4.801749 4.316028 5.281573 4.945299 6.065789 2.447297 3.057534 0.000000 5.815860 2.620120 6.705462 3.348383 2.058616 2.554554 4.223922 2.197479 2.968100 4.315586 1.085081 4.371984 2.780738 2.945535 3.998387 4.200060 5.005530 3.326166 5.067906 3.793412 3.215448 2.972820 4.834006 0.000000 6.131334 3.957363 6.604315 2.561021 2.071419 3.268229 3.974079 2.145998 3.522462 4.407397 1.090037 3.892508 2.715755 3.472544 3.402002 4.556683 4.501844 2.736829 4.969334 4.133659 4.119746 3.695077 4.881878 1.767955 0.000000 2.958294 5.949529 8.549562 2.079434 3.311690 3.971832 3.505790 2.961739 2.800983 2.173922 3.675260 1.094810 4.254782 5.457061 4.621949 6.651417 5.973287 2.987182 6.850486 4.009876 3.845736 2.745777 3.061453 4.588730 4.143877 0.000000 3.358343 6.219731 7.614249 2.063566 4.534524 5.424469 5.118984 3.225641 3.335081 2.196751 4.372724 1.090121 3.952943 5.262287 3.796791 6.191213 4.984183 4.329166 6.055478 5.673335 4.196067 3.816543 2.430437 5.302349 4.607702 1.788521 0.000000 5.477172 4.920038 4.866254 2.253165 4.747701 5.908449 6.267301 2.694065 3.776509 3.568678 3.726660 3.119494 2.136394 3.363783 1.080637 3.854861 2.135107 5.036214 3.366404 6.652956 4.239241 4.655232 3.265379 4.423404 3.494550 4.080654 3.045543 0.000000 7.643232 2.776925 2.863330 5.857313 6.580971 7.094232 8.748408 4.751863 5.235609 6.059861 5.197789 6.723157 3.424938 2.152253 3.855531 1.081310 3.400546 7.688443 2.153802 8.363004 4.620397 6.039477 5.641409 4.733866 5.337395 7.567480 7.196060 4.936152 0.000000 7.366283 5.626204 2.881891 4.666068 6.864475 7.961386 8.601791 4.687786 5.656490 5.548084 5.596263 5.461931 3.422683 3.857462 2.152150 3.400855 1.082123 7.331625 2.153571 8.873203 5.725294 6.659766 4.896109 5.966290 5.255087 6.486584 5.275662 2.463631 4.297655 0.000000 5.738179 6.156461 8.848500 2.754086 2.129526 3.236588 2.152737 3.409281 4.229620 4.528618 2.842615 3.392542 4.636292 5.748290 5.046618 6.931618 6.351834 1.077255 7.171468 3.156621 5.226753 3.984643 5.323754 3.805316 2.703037 2.971043 3.979726 4.572111 7.808374 6.877800 0.000000 5.939715 6.555944 11.145607 5.520952 3.137169 2.099707 2.153874 5.259054 4.968261 5.762114 4.484633 5.556845 6.689616 7.230373 7.749793 8.608409 9.054227 3.142270 9.416388 1.078821 5.585806 3.946688 6.812997 4.645721 5.167458 4.796293 6.526505 7.671921 9.145453 9.882184 4.169680 0.000000 C13H12BrCl2N3O 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080892 0.1372579 0.1140938 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= 554 RedAO= T EigKep= 2.22D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 9.06D-07 NBFU= 551 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= 563 562 562 562 563 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.91481860687 -4236.91481861 1 4.228530178208e+03 -1.455880773044e+04 3.847159625680e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349933 LenY= 6605017581 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 9873 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= 820000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 4.34D-14 1.01D-09 XBig12= 2.59D+02 6.97D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 4.34D-14 1.01D-09 XBig12= 4.32D+01 7.16D-01. 96 vectors produced by pass 2 Test12= 4.34D-14 1.01D-09 XBig12= 4.57D-01 7.17D-02. 96 vectors produced by pass 3 Test12= 4.34D-14 1.01D-09 XBig12= 4.11D-03 5.21D-03. 96 vectors produced by pass 4 Test12= 4.34D-14 1.01D-09 XBig12= 1.40D-05 3.63D-04. 96 vectors produced by pass 5 Test12= 4.34D-14 1.01D-09 XBig12= 2.66D-08 1.50D-05. 49 vectors produced by pass 6 Test12= 4.34D-14 1.01D-09 XBig12= 4.01D-11 4.16D-07. 3 vectors produced by pass 7 Test12= 4.34D-14 1.01D-09 XBig12= 4.94D-14 1.34D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 628 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 299.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.729 11.502 232.605 -8.412 -22.106 300.845 384.921 9.746 248.172 -9.327 -25.426 340.193 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT98177.300S Sat Jul 3 13:57:42 2021 1.53341759e+00 3.80453165e-01 -9.73685024e-01 3.65729031e+02 1.15015627e+01 2.32605286e+02 -8.41197991e+00 -2.21055137e+01 3.00845404e+02 -0.0064 -0.0052 -0.0046 5.8565 6.3122 10.3007 25.8791 35.9003 42.4883 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.4526 35.8882 42.4527 61.0185 74.7065 93.4551 115.9842 129.3632 167.9374 176.7999 193.8223 212.6894 230.0576 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1.936 3.166 8 0.612 1.924 2.955 9 0.625 1.882 2.458 10 0.628 1.871 2.362 11 0.635 1.848 2.191 12 0.644 1.822 2.020 13 0.652 1.795 1.878 14 0.674 1.727 1.591 15 0.695 1.667 1.397 16 0.698 1.657 1.370 17 0.718 1.601 1.224 18 0.753 1.505 1.024 19 0.762 1.479 0.979 20 0.767 1.466 0.956 21 0.812 1.353 0.786 22 0.819 1.336 0.762 23 0.848 1.267 0.678 24 0.873 1.210 0.615 25 0.932 1.084 0.494 0.359751e-86 -86.443998 -199.044661 0.286559e+23 22.457213 51.709645 0.803641e+07 6.905062 15.899494 0.100000e+01 0.000000 0.000000 0.285378e+09 8.455421 19.469326 0.124948e+08 7.096730 16.340825 3 water ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -4236.9148186 4.161E-9 7.264E-6 0.2367584 0.2544945 -4236.6603241 -4236.65938 -4236.7268837 -3.3473021,-6.8908845,10.2381866,-8.4415438,0.2179043,3.0781887 C01 [X(C13H12Br1Cl2N3O1)] 1.2183695 0.7001595 -1.2122413 -0.7137544 0.1815751 0.0094052 0.1022577 -0.2386113 -0.0039214 0.0524694 -0.0294127 -0.2106491 -0.1945504 -0.0628169 0.223891 -0.0644476 -0.1584264 0.0673497 0.2256033 0.0874861 -1.0341087 -0.697222 -0.5258778 0.1691644 -0.5405017 -0.5599868 0.1415424 0.156613 0.1278224 -0.190668 -1.4325355 0.0051469 -0.3095664 0.0410339 -0.7803264 -0.1165443 -0.4588119 -0.096162 -0.9672002 -0.5868708 -0.459921 0.0023427 -0.3347303 -0.5817258 0.1310041 0.0975106 0.1874949 -0.0448213 -0.1936575 0.0662638 -0.1219203 -0.0935171 -0.5156084 -0.1851692 -0.2900907 -0.4332474 -0.4486735 -0.7345939 -0.3332883 0.172981 -0.2092163 -0.7032516 -0.0349702 0.1572926 0.0533609 -0.7403205 0.6757765 0.1289639 0.2157621 0.2640819 0.6907831 0.1033564 0.3749786 0.1229646 0.7655498 -0.2076418 0.1075971 -0.0255232 0.0129314 -0.0900671 -0.0165247 0.0573434 0.0277157 -0.0504784 1.095939 -0.3365779 -0.0936844 -0.1982928 0.1279342 -0.0000383 0.0210349 -0.0183261 0.1006083 0.3586063 0.2799062 -0.1404711 0.2701083 0.5775063 -0.116411 -0.0656459 -0.2043475 0.197345 0.9122654 0.0413542 0.2729426 -0.2434241 0.3700635 -0.0603141 0.018362 -0.0174449 0.4436658 0.0056416 0.1162485 -0.0140888 0.0651889 -0.1180933 -0.0092232 -0.0341672 -0.0049017 -0.3992531 0.169702 0.1559521 -0.3658494 0.1633806 0.1090346 -0.1168364 -0.251491 -0.0495341 1.4125524 -0.0986944 0.0458087 -0.0438145 0.0212722 -0.1042545 -0.013639 -0.0630693 -0.0433235 0.0387046 -0.3270657 -0.171246 0.1849943 -0.1820324 -0.2427706 0.1297297 0.1583943 0.117364 -0.3683134 -0.2811436 -0.1357299 -0.0239686 -0.1312282 -0.2520991 -0.017074 0.0142583 0.0233835 -0.0449091 0.5438169 0.4914499 -0.0426634 0.42821 0.639366 -0.0219664 0.031097 0.112597 0.147363 0.8838809 0.806995 -0.2107004 0.804666 0.6916276 -0.146767 -0.2600255 -0.1904932 0.308406 0.1836999 0.0915346 -0.0720373 0.1189417 0.1910498 0.2662899 -0.0946047 0.2084017 0.6380406 0.129645 -0.0027007 -0.0433146 -0.0340128 -0.0213843 -0.075965 -0.0168936 -0.0652211 0.0369149 -0.0559562 -0.1252282 0.0706155 -0.0398934 0.0888717 0.0456696 0.0188367 0.0237314 0.0739084 -0.1040831 0.0133497 0.0265182 0.0171087 -0.0225148 0.0273423 0.0318808 0.0315279 0.0423711 0.0721038 -0.0500499 0.0070802 -0.0135297 0.1088683 0.0069026 -0.0679182 0.0104887 -0.0087422 -0.0147548 -0.0300094 0.068104 0.0560475 -0.0243145 -0.0017761 0.0807657 -0.0075482 0.0713346 -0.1173381 -0.0958008 -0.0179346 -0.0880037 -0.0414929 0.0137839 0.0532565 0.0689349 0.0482856 0.0281106 0.0180623 -0.0181164 0.0225393 0.0791651 0.0572811 -0.0577062 0.0098044 -0.1391012 0.1749034 -0.0188243 -0.0221493 -0.0167989 0.1608108 -0.032597 -0.0398659 -0.0407752 0.0429315 0.1387996 -0.0565593 -0.0198239 -0.0610105 0.1424522 -0.0356892 -0.0164447 -0.0327654 0.0878201 0.1288359 -0.0520272 0.0595284 -0.0536015 0.1547648 0.0309853 0.054428 0.0244411 0.0181716 0.1520966 -0.0374499 0.0314949 -0.033182 0.1752319 -0.0219704 0.0470616 0.0011514 0.1122183 0.1060388 -0.0561003 0.070802 -0.050345 0.1473981 0.0061599 0.0655484 -0.0051677 0.0610473 314.0668057|64.6382453|276.2747632|-22.9274721|-0.1605769|308.8381517 0.000008429 0.000003585 0.000000838 0.000008624 0.000001693 -0.000005354 -0.000000778 -0.000009349 -0.000003190 -0.000010727 0.000007010 -0.000008047 0.000011996 -0.000014851 0.000020355 -0.000008016 0.000024853 0.000000721 0.000008341 -0.000013818 0.000006406 0.000003751 -0.000002589 0.000007437 -0.000003237 -0.000000575 0.000000456 -0.000010957 0.000011268 0.000008077 0.000012417 -0.000003347 -0.000001008 0.000009664 -0.000008796 0.000001747 -0.000002402 -0.000003882 -0.000007711 0.000005464 0.000002295 0.000007855 0.000001560 -0.000001932 -0.000000162 -0.000001133 -0.000007373 -0.000006098 -0.000001506 -0.000005746 -0.000000794 -0.000023663 0.000020830 -0.000019375 0.000006347 0.000000815 -0.000002211 -0.000006272 -0.000002995 0.000003389 0.000003180 0.000000559 -0.000004934 -0.000001058 0.000000044 0.000000817 0.000003309 0.000001157 0.000001242 -0.000002946 -0.000001590 -0.000001772 -0.000003217 -0.000001024 -0.000003204 -0.000003260 0.000004156 0.000004126 -0.000003417 0.000002337 0.000001802 -0.000001551 -0.000002139 -0.000000818 0.000005124 -0.000002635 -0.000002469 -0.000000527 -0.000002948 -0.000002937 -0.000003850 0.000001141 0.000002034 0.000000312 0.000003846 0.000002781 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/water/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction bromuconazole_cis CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 35 35 16 14 14 14 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 78.9183361 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 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 3 0 2 2 2 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 24.5000000 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 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 576 A 554 A 554 908 576 94 94 2246.2425974313 32 32 32 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 -0.0434461057 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.013719 0.000000 8.877106 5.379250 0.000000 4.114354 4.654759 6.684933 0.000000 5.195921 4.440966 8.237309 2.853239 0.000000 5.272206 4.597619 9.080078 3.961975 1.364495 0.000000 5.642738 6.537911 10.285042 4.123262 2.193849 2.261066 0.000000 4.204756 3.225429 6.108789 1.448249 2.495722 3.384200 4.340689 0.000000 2.940374 3.338252 6.859175 2.374747 3.035552 3.375814 4.528831 1.549894 0.000000 1.980850 4.646477 7.170032 2.326042 3.995915 4.484804 5.035399 2.378542 1.522058 0.000000 5.316860 3.347024 6.802184 2.378040 1.454810 2.465213 3.608154 1.545345 2.621052 3.719759 0.000000 2.920281 5.402835 7.538133 1.439630 3.566733 4.376382 4.302320 2.385484 2.375244 1.519864 3.478648 0.000000 5.110150 2.787689 4.571942 2.433419 3.826535 4.703625 5.804479 1.537852 2.562681 3.198099 2.516870 3.421732 0.000000 5.861462 1.771859 4.011808 3.774257 4.556717 5.179696 6.679922 2.600884 3.227826 4.136464 3.190388 4.673363 1.403464 0.000000 5.662129 4.051183 4.017765 2.701036 4.783290 5.837157 6.573999 2.535656 3.600471 3.717572 3.544486 3.650084 1.399482 2.382834 0.000000 6.934502 2.679694 2.719775 4.874078 5.884112 6.544222 8.015530 3.883112 4.516893 5.228769 4.471406 5.770201 2.450186 1.392371 2.774244 0.000000 6.762734 4.544312 2.731353 4.085762 6.062858 7.082586 7.924886 3.838069 4.793016 4.897610 4.733577 4.963471 2.447446 2.775357 1.390581 2.418681 0.000000 5.416168 5.715320 9.059643 3.006273 1.343803 2.210554 1.327435 3.275169 3.829265 4.372064 2.519920 3.522297 4.656812 5.613282 5.342411 6.897974 6.674941 0.000000 7.317618 3.983507 1.761900 4.977694 6.511550 7.366787 8.546525 4.346944 5.148524 5.530174 5.092514 5.870583 2.810065 2.391058 2.389281 1.387839 1.387666 7.337685 0.000000 5.516528 5.897550 10.227303 4.523454 2.096743 1.321034 1.362371 4.312759 4.228620 5.035929 3.496805 4.701606 5.752476 6.386078 6.757553 7.758728 8.070539 2.100544 8.491335 0.000000 3.313440 2.701599 6.488498 3.294043 3.809504 3.956723 5.436920 2.217619 1.085329 2.182345 3.204385 3.342127 2.671066 2.863134 3.812803 4.059729 4.786024 4.775169 4.867948 4.946828 0.000000 2.983972 3.783470 7.846323 2.869627 2.572167 2.555694 3.782097 2.180625 1.090077 2.157444 2.676660 2.753968 3.455541 4.044036 4.552606 5.395535 5.790865 3.350072 6.124167 3.304092 1.768596 0.000000 2.493968 4.706342 6.473423 2.783832 4.848040 5.416996 6.051876 2.799054 2.176164 1.087724 4.305975 2.170403 3.081151 3.935910 3.337575 4.801749 4.316028 5.281573 4.945299 6.065789 2.447297 3.057534 0.000000 5.815860 2.620120 6.705462 3.348383 2.058616 2.554554 4.223922 2.197479 2.968100 4.315586 1.085081 4.371984 2.780738 2.945535 3.998387 4.200060 5.005530 3.326166 5.067906 3.793412 3.215448 2.972820 4.834006 0.000000 6.131334 3.957363 6.604315 2.561021 2.071419 3.268229 3.974079 2.145998 3.522462 4.407397 1.090037 3.892508 2.715755 3.472544 3.402002 4.556683 4.501844 2.736829 4.969334 4.133659 4.119746 3.695077 4.881878 1.767955 0.000000 2.958294 5.949529 8.549562 2.079434 3.311690 3.971832 3.505790 2.961739 2.800983 2.173922 3.675260 1.094810 4.254782 5.457061 4.621949 6.651417 5.973287 2.987182 6.850486 4.009876 3.845736 2.745777 3.061453 4.588730 4.143877 0.000000 3.358343 6.219731 7.614249 2.063566 4.534524 5.424469 5.118984 3.225641 3.335081 2.196751 4.372724 1.090121 3.952943 5.262287 3.796791 6.191213 4.984183 4.329166 6.055478 5.673335 4.196067 3.816543 2.430437 5.302349 4.607702 1.788521 0.000000 5.477172 4.920038 4.866254 2.253165 4.747701 5.908449 6.267301 2.694065 3.776509 3.568678 3.726660 3.119494 2.136394 3.363783 1.080637 3.854861 2.135107 5.036214 3.366404 6.652956 4.239241 4.655232 3.265379 4.423404 3.494550 4.080654 3.045543 0.000000 7.643232 2.776925 2.863330 5.857313 6.580971 7.094232 8.748408 4.751863 5.235609 6.059861 5.197789 6.723157 3.424938 2.152253 3.855531 1.081310 3.400546 7.688443 2.153802 8.363004 4.620397 6.039477 5.641409 4.733866 5.337395 7.567480 7.196060 4.936152 0.000000 7.366283 5.626204 2.881891 4.666068 6.864475 7.961386 8.601791 4.687786 5.656490 5.548084 5.596263 5.461931 3.422683 3.857462 2.152150 3.400855 1.082123 7.331625 2.153571 8.873203 5.725294 6.659766 4.896109 5.966290 5.255087 6.486584 5.275662 2.463631 4.297655 0.000000 5.738179 6.156461 8.848500 2.754086 2.129526 3.236588 2.152737 3.409281 4.229620 4.528618 2.842615 3.392542 4.636292 5.748290 5.046618 6.931618 6.351834 1.077255 7.171468 3.156621 5.226753 3.984643 5.323754 3.805316 2.703037 2.971043 3.979726 4.572111 7.808374 6.877800 0.000000 5.939715 6.555944 11.145607 5.520952 3.137169 2.099707 2.153874 5.259054 4.968261 5.762114 4.484633 5.556845 6.689616 7.230373 7.749793 8.608409 9.054227 3.142270 9.416388 1.078821 5.585806 3.946688 6.812997 4.645721 5.167458 4.796293 6.526505 7.671921 9.145453 9.882184 4.169680 0.000000 C13H12BrCl2N3O 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080892 0.1372579 0.1140938 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= 554 RedAO= T EigKep= 2.22D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 9.06D-07 NBFU= 551 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= 562 562 562 562 562 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.91481860667 -4236.91481861 1 4.228530178636e+03 -1.455880773134e+04 3.847159626146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349933 LenY= 6605017581 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. PT1180.800S Sat Jul 3 13:59:05 2021 GINC-DUBNIO PAULAPLA 03-Jul-2021 0 Wavefunction bromuconazole_cis CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9148186 RMSD=5.536e-09 Dipole=1.2183707,0.7001599,-1.2122426 Quadrupole=-3.347302,-6.8908854,10.2381874,-8.4415471,0.2179046,3.0781935 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -3.6749421588 0.7552973184 -0.507203404 0 1.5988661304 0.9729311015 2.3745308973 0 4.7729285071 3.3823053726 -1.2388567648 0 -0.1368397432 -1.1521167764 -1.3855586905 0 -0.1918013744 -2.8240431765 0.9258506209 0 -0.8881961914 -2.8840111021 2.0977230527 0 -1.6853480039 -4.4024191977 0.6241536549 0 0.2840642593 -0.604988676 -0.1124070463 0 -0.9862190724 0.0693066116 0.4654152303 0 -1.7446218946 0.4254667564 -0.8052681973 0 0.8254360864 -1.8118904327 0.6865891663 0 -1.4938132113 -0.7824485784 -1.6929741773 0 1.4206288737 0.4036861243 -0.3485923757 0 2.0547670481 1.13209288 0.6697417657 0 1.8686410092 0.6372257785 -1.6536956005 0 3.0770560195 2.0414105582 0.4113537144 0 2.886213403 1.5385427872 -1.9467642029 0 -0.6890968899 -3.7272559679 0.064044787 0 3.4811517943 2.2323013175 -0.9025586761 0 -1.7646837512 -3.8444852458 1.8645047184 0 -0.7721487136 0.937836926 1.0800438598 0 -1.5560081402 -0.6473963454 1.0569767406 0 -1.3700083366 1.3404570261 -1.2586996613 0 1.2236340751 -1.517510399 1.6520833375 0 1.6250796239 -2.2666422018 0.1018225084 0 -2.1643547794 -1.6105000131 -1.4413501162 0 -1.559983303 -0.5624814519 -2.7586198191 0 1.3986637142 0.0964161552 -2.4626596181 0 3.5413959948 2.5875521379 1.2208893874 0 3.2038329093 1.6945602466 -2.9693916105 0 -0.2964089564 -3.8635374068 -0.9297866384 0 -2.4778380992 -4.1558727192 2.6117017158 Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/water/CONF3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum bromuconazole_cis CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 35 35 16 14 14 14 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 78.9183361 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 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 3 0 2 2 2 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 24.5000000 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 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 576 A 554 A 554 908 576 94 94 2246.2425974313 32 32 32 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 -0.0434461057 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.013719 0.000000 8.877106 5.379250 0.000000 4.114354 4.654759 6.684933 0.000000 5.195921 4.440966 8.237309 2.853239 0.000000 5.272206 4.597619 9.080078 3.961975 1.364495 0.000000 5.642738 6.537911 10.285042 4.123262 2.193849 2.261066 0.000000 4.204756 3.225429 6.108789 1.448249 2.495722 3.384200 4.340689 0.000000 2.940374 3.338252 6.859175 2.374747 3.035552 3.375814 4.528831 1.549894 0.000000 1.980850 4.646477 7.170032 2.326042 3.995915 4.484804 5.035399 2.378542 1.522058 0.000000 5.316860 3.347024 6.802184 2.378040 1.454810 2.465213 3.608154 1.545345 2.621052 3.719759 0.000000 2.920281 5.402835 7.538133 1.439630 3.566733 4.376382 4.302320 2.385484 2.375244 1.519864 3.478648 0.000000 5.110150 2.787689 4.571942 2.433419 3.826535 4.703625 5.804479 1.537852 2.562681 3.198099 2.516870 3.421732 0.000000 5.861462 1.771859 4.011808 3.774257 4.556717 5.179696 6.679922 2.600884 3.227826 4.136464 3.190388 4.673363 1.403464 0.000000 5.662129 4.051183 4.017765 2.701036 4.783290 5.837157 6.573999 2.535656 3.600471 3.717572 3.544486 3.650084 1.399482 2.382834 0.000000 6.934502 2.679694 2.719775 4.874078 5.884112 6.544222 8.015530 3.883112 4.516893 5.228769 4.471406 5.770201 2.450186 1.392371 2.774244 0.000000 6.762734 4.544312 2.731353 4.085762 6.062858 7.082586 7.924886 3.838069 4.793016 4.897610 4.733577 4.963471 2.447446 2.775357 1.390581 2.418681 0.000000 5.416168 5.715320 9.059643 3.006273 1.343803 2.210554 1.327435 3.275169 3.829265 4.372064 2.519920 3.522297 4.656812 5.613282 5.342411 6.897974 6.674941 0.000000 7.317618 3.983507 1.761900 4.977694 6.511550 7.366787 8.546525 4.346944 5.148524 5.530174 5.092514 5.870583 2.810065 2.391058 2.389281 1.387839 1.387666 7.337685 0.000000 5.516528 5.897550 10.227303 4.523454 2.096743 1.321034 1.362371 4.312759 4.228620 5.035929 3.496805 4.701606 5.752476 6.386078 6.757553 7.758728 8.070539 2.100544 8.491335 0.000000 3.313440 2.701599 6.488498 3.294043 3.809504 3.956723 5.436920 2.217619 1.085329 2.182345 3.204385 3.342127 2.671066 2.863134 3.812803 4.059729 4.786024 4.775169 4.867948 4.946828 0.000000 2.983972 3.783470 7.846323 2.869627 2.572167 2.555694 3.782097 2.180625 1.090077 2.157444 2.676660 2.753968 3.455541 4.044036 4.552606 5.395535 5.790865 3.350072 6.124167 3.304092 1.768596 0.000000 2.493968 4.706342 6.473423 2.783832 4.848040 5.416996 6.051876 2.799054 2.176164 1.087724 4.305975 2.170403 3.081151 3.935910 3.337575 4.801749 4.316028 5.281573 4.945299 6.065789 2.447297 3.057534 0.000000 5.815860 2.620120 6.705462 3.348383 2.058616 2.554554 4.223922 2.197479 2.968100 4.315586 1.085081 4.371984 2.780738 2.945535 3.998387 4.200060 5.005530 3.326166 5.067906 3.793412 3.215448 2.972820 4.834006 0.000000 6.131334 3.957363 6.604315 2.561021 2.071419 3.268229 3.974079 2.145998 3.522462 4.407397 1.090037 3.892508 2.715755 3.472544 3.402002 4.556683 4.501844 2.736829 4.969334 4.133659 4.119746 3.695077 4.881878 1.767955 0.000000 2.958294 5.949529 8.549562 2.079434 3.311690 3.971832 3.505790 2.961739 2.800983 2.173922 3.675260 1.094810 4.254782 5.457061 4.621949 6.651417 5.973287 2.987182 6.850486 4.009876 3.845736 2.745777 3.061453 4.588730 4.143877 0.000000 3.358343 6.219731 7.614249 2.063566 4.534524 5.424469 5.118984 3.225641 3.335081 2.196751 4.372724 1.090121 3.952943 5.262287 3.796791 6.191213 4.984183 4.329166 6.055478 5.673335 4.196067 3.816543 2.430437 5.302349 4.607702 1.788521 0.000000 5.477172 4.920038 4.866254 2.253165 4.747701 5.908449 6.267301 2.694065 3.776509 3.568678 3.726660 3.119494 2.136394 3.363783 1.080637 3.854861 2.135107 5.036214 3.366404 6.652956 4.239241 4.655232 3.265379 4.423404 3.494550 4.080654 3.045543 0.000000 7.643232 2.776925 2.863330 5.857313 6.580971 7.094232 8.748408 4.751863 5.235609 6.059861 5.197789 6.723157 3.424938 2.152253 3.855531 1.081310 3.400546 7.688443 2.153802 8.363004 4.620397 6.039477 5.641409 4.733866 5.337395 7.567480 7.196060 4.936152 0.000000 7.366283 5.626204 2.881891 4.666068 6.864475 7.961386 8.601791 4.687786 5.656490 5.548084 5.596263 5.461931 3.422683 3.857462 2.152150 3.400855 1.082123 7.331625 2.153571 8.873203 5.725294 6.659766 4.896109 5.966290 5.255087 6.486584 5.275662 2.463631 4.297655 0.000000 5.738179 6.156461 8.848500 2.754086 2.129526 3.236588 2.152737 3.409281 4.229620 4.528618 2.842615 3.392542 4.636292 5.748290 5.046618 6.931618 6.351834 1.077255 7.171468 3.156621 5.226753 3.984643 5.323754 3.805316 2.703037 2.971043 3.979726 4.572111 7.808374 6.877800 0.000000 5.939715 6.555944 11.145607 5.520952 3.137169 2.099707 2.153874 5.259054 4.968261 5.762114 4.484633 5.556845 6.689616 7.230373 7.749793 8.608409 9.054227 3.142270 9.416388 1.078821 5.585806 3.946688 6.812997 4.645721 5.167458 4.796293 6.526505 7.671921 9.145453 9.882184 4.169680 0.000000 C13H12BrCl2N3O 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080892 0.1372579 0.1140938 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= 554 RedAO= T EigKep= 2.22D-06 NBF= 554 NBsUse= 551 1.00D-06 EigRej= 9.06D-07 NBFU= 551 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= 562 562 562 562 562 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.91481860668 -4236.91481861 1 4.228530178636e+03 -1.455880773134e+04 3.847159626146e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605349933 LenY= 6605017581 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 5.0235 246.81 0.0031 0.000 93 95 0.32979 93 96 -0.24929 94 95 0.34286 94 96 0.44342 -4236.73020755 2 Singlet-A 5.4988 225.48 0.1780 0.000 93 95 -0.17688 93 96 -0.22182 94 95 0.50577 94 96 -0.37964 3 Singlet-A 5.6712 218.62 0.0037 0.000 89 97 -0.19074 90 97 0.18950 94 97 0.57118 94 98 0.19387 94 99 -0.15048 4 Singlet-A 5.6946 217.72 0.0007 0.000 94 97 -0.20620 94 98 0.49103 94 99 -0.40931 5 Singlet-A 5.8163 213.17 0.0042 0.000 91 95 0.49075 91 96 -0.23295 92 95 0.37247 92 96 -0.16774 93 96 -0.14790 6 Singlet-A 5.8395 212.32 0.0523 0.000 91 95 0.22849 91 96 0.46721 92 95 0.17521 92 96 0.37028 93 95 0.15461 94 96 -0.11508 7 Singlet-A 5.8588 211.62 0.0022 0.000 89 97 0.27804 90 95 0.11646 90 96 0.15108 90 97 0.58560 94 97 -0.12723 8 Singlet-A 5.9348 208.91 0.0086 0.000 89 95 0.10498 89 96 0.12373 89 97 0.46917 90 97 -0.16634 91 97 -0.10193 93 97 -0.28338 94 97 0.29013 9 Singlet-A 5.9777 207.41 0.0380 0.000 93 95 0.12941 93 98 0.49454 93 99 -0.40680 10 Singlet-A 6.0067 206.41 0.2172 0.000 89 97 -0.10370 91 95 -0.26502 91 96 0.23576 92 95 0.35291 92 96 -0.11546 93 95 -0.34250 93 96 -0.15014 94 96 0.14664 94 99 -0.10857 PT48387.400S Sat Jul 3 14:49:48 2021 GINC-DUBNIO PAULAPLA 03-Jul-2021 0 Electronic spectrum bromuconazole_cis CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9148186 RMSD=5.324e-09 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -3.6749421588 0.7552973184 -0.507203404 0 1.5988661304 0.9729311015 2.3745308973 0 4.7729285071 3.3823053726 -1.2388567648 0 -0.1368397432 -1.1521167764 -1.3855586905 0 -0.1918013744 -2.8240431765 0.9258506209 0 -0.8881961914 -2.8840111021 2.0977230527 0 -1.6853480039 -4.4024191977 0.6241536549 0 0.2840642593 -0.604988676 -0.1124070463 0 -0.9862190724 0.0693066116 0.4654152303 0 -1.7446218946 0.4254667564 -0.8052681973 0 0.8254360864 -1.8118904327 0.6865891663 0 -1.4938132113 -0.7824485784 -1.6929741773 0 1.4206288737 0.4036861243 -0.3485923757 0 2.0547670481 1.13209288 0.6697417657 0 1.8686410092 0.6372257785 -1.6536956005 0 3.0770560195 2.0414105582 0.4113537144 0 2.886213403 1.5385427872 -1.9467642029 0 -0.6890968899 -3.7272559679 0.064044787 0 3.4811517943 2.2323013175 -0.9025586761 0 -1.7646837512 -3.8444852458 1.8645047184 0 -0.7721487136 0.937836926 1.0800438598 0 -1.5560081402 -0.6473963454 1.0569767406 0 -1.3700083366 1.3404570261 -1.2586996613 0 1.2236340751 -1.517510399 1.6520833375 0 1.6250796239 -2.2666422018 0.1018225084 0 -2.1643547794 -1.6105000131 -1.4413501162 0 -1.559983303 -0.5624814519 -2.7586198191 0 1.3986637142 0.0964161552 -2.4626596181 0 3.5413959948 2.5875521379 1.2208893874 0 3.2038329093 1.6945602466 -2.9693916105 0 -0.2964089564 -3.8635374068 -0.9297866384 0 -2.4778380992 -4.1558727192 2.6117017158 Gaussian 16 3-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 90 C1[X(C13H12BrCl2N3O)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/bromuconazole_cis/water/CONF3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point bromuconazole_cis CONF3 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 79 35 35 16 14 14 14 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 78.9183361 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 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 3 0 2 2 2 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 24.5000000 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 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 1052 A 930 A 930 1384 1052 94 94 2246.2425974313 32 32 32 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 -0.0434461057 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.013719 0.000000 8.877106 5.379250 0.000000 4.114354 4.654759 6.684933 0.000000 5.195921 4.440966 8.237309 2.853239 0.000000 5.272206 4.597619 9.080078 3.961975 1.364495 0.000000 5.642738 6.537911 10.285042 4.123262 2.193849 2.261066 0.000000 4.204756 3.225429 6.108789 1.448249 2.495722 3.384200 4.340689 0.000000 2.940374 3.338252 6.859175 2.374747 3.035552 3.375814 4.528831 1.549894 0.000000 1.980850 4.646477 7.170032 2.326042 3.995915 4.484804 5.035399 2.378542 1.522058 0.000000 5.316860 3.347024 6.802184 2.378040 1.454810 2.465213 3.608154 1.545345 2.621052 3.719759 0.000000 2.920281 5.402835 7.538133 1.439630 3.566733 4.376382 4.302320 2.385484 2.375244 1.519864 3.478648 0.000000 5.110150 2.787689 4.571942 2.433419 3.826535 4.703625 5.804479 1.537852 2.562681 3.198099 2.516870 3.421732 0.000000 5.861462 1.771859 4.011808 3.774257 4.556717 5.179696 6.679922 2.600884 3.227826 4.136464 3.190388 4.673363 1.403464 0.000000 5.662129 4.051183 4.017765 2.701036 4.783290 5.837157 6.573999 2.535656 3.600471 3.717572 3.544486 3.650084 1.399482 2.382834 0.000000 6.934502 2.679694 2.719775 4.874078 5.884112 6.544222 8.015530 3.883112 4.516893 5.228769 4.471406 5.770201 2.450186 1.392371 2.774244 0.000000 6.762734 4.544312 2.731353 4.085762 6.062858 7.082586 7.924886 3.838069 4.793016 4.897610 4.733577 4.963471 2.447446 2.775357 1.390581 2.418681 0.000000 5.416168 5.715320 9.059643 3.006273 1.343803 2.210554 1.327435 3.275169 3.829265 4.372064 2.519920 3.522297 4.656812 5.613282 5.342411 6.897974 6.674941 0.000000 7.317618 3.983507 1.761900 4.977694 6.511550 7.366787 8.546525 4.346944 5.148524 5.530174 5.092514 5.870583 2.810065 2.391058 2.389281 1.387839 1.387666 7.337685 0.000000 5.516528 5.897550 10.227303 4.523454 2.096743 1.321034 1.362371 4.312759 4.228620 5.035929 3.496805 4.701606 5.752476 6.386078 6.757553 7.758728 8.070539 2.100544 8.491335 0.000000 3.313440 2.701599 6.488498 3.294043 3.809504 3.956723 5.436920 2.217619 1.085329 2.182345 3.204385 3.342127 2.671066 2.863134 3.812803 4.059729 4.786024 4.775169 4.867948 4.946828 0.000000 2.983972 3.783470 7.846323 2.869627 2.572167 2.555694 3.782097 2.180625 1.090077 2.157444 2.676660 2.753968 3.455541 4.044036 4.552606 5.395535 5.790865 3.350072 6.124167 3.304092 1.768596 0.000000 2.493968 4.706342 6.473423 2.783832 4.848040 5.416996 6.051876 2.799054 2.176164 1.087724 4.305975 2.170403 3.081151 3.935910 3.337575 4.801749 4.316028 5.281573 4.945299 6.065789 2.447297 3.057534 0.000000 5.815860 2.620120 6.705462 3.348383 2.058616 2.554554 4.223922 2.197479 2.968100 4.315586 1.085081 4.371984 2.780738 2.945535 3.998387 4.200060 5.005530 3.326166 5.067906 3.793412 3.215448 2.972820 4.834006 0.000000 6.131334 3.957363 6.604315 2.561021 2.071419 3.268229 3.974079 2.145998 3.522462 4.407397 1.090037 3.892508 2.715755 3.472544 3.402002 4.556683 4.501844 2.736829 4.969334 4.133659 4.119746 3.695077 4.881878 1.767955 0.000000 2.958294 5.949529 8.549562 2.079434 3.311690 3.971832 3.505790 2.961739 2.800983 2.173922 3.675260 1.094810 4.254782 5.457061 4.621949 6.651417 5.973287 2.987182 6.850486 4.009876 3.845736 2.745777 3.061453 4.588730 4.143877 0.000000 3.358343 6.219731 7.614249 2.063566 4.534524 5.424469 5.118984 3.225641 3.335081 2.196751 4.372724 1.090121 3.952943 5.262287 3.796791 6.191213 4.984183 4.329166 6.055478 5.673335 4.196067 3.816543 2.430437 5.302349 4.607702 1.788521 0.000000 5.477172 4.920038 4.866254 2.253165 4.747701 5.908449 6.267301 2.694065 3.776509 3.568678 3.726660 3.119494 2.136394 3.363783 1.080637 3.854861 2.135107 5.036214 3.366404 6.652956 4.239241 4.655232 3.265379 4.423404 3.494550 4.080654 3.045543 0.000000 7.643232 2.776925 2.863330 5.857313 6.580971 7.094232 8.748408 4.751863 5.235609 6.059861 5.197789 6.723157 3.424938 2.152253 3.855531 1.081310 3.400546 7.688443 2.153802 8.363004 4.620397 6.039477 5.641409 4.733866 5.337395 7.567480 7.196060 4.936152 0.000000 7.366283 5.626204 2.881891 4.666068 6.864475 7.961386 8.601791 4.687786 5.656490 5.548084 5.596263 5.461931 3.422683 3.857462 2.152150 3.400855 1.082123 7.331625 2.153571 8.873203 5.725294 6.659766 4.896109 5.966290 5.255087 6.486584 5.275662 2.463631 4.297655 0.000000 5.738179 6.156461 8.848500 2.754086 2.129526 3.236588 2.152737 3.409281 4.229620 4.528618 2.842615 3.392542 4.636292 5.748290 5.046618 6.931618 6.351834 1.077255 7.171468 3.156621 5.226753 3.984643 5.323754 3.805316 2.703037 2.971043 3.979726 4.572111 7.808374 6.877800 0.000000 5.939715 6.555944 11.145607 5.520952 3.137169 2.099707 2.153874 5.259054 4.968261 5.762114 4.484633 5.556845 6.689616 7.230373 7.749793 8.608409 9.054227 3.142270 9.416388 1.078821 5.585806 3.946688 6.812997 4.645721 5.167458 4.796293 6.526505 7.671921 9.145453 9.882184 4.169680 0.000000 C13H12BrCl2N3O 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 0 364.9685999999998 AuxInfo=1/0/N:17,15,16,9,12,11,20,18,10,19,13,14,8,1,3,2,7,6,5,4/CRV:1.3,2.3,3.3,7.3,8.3,10.3,11.3,12.3,17.2,18.2/rA:32BrClClONN2N2CCCCCC3C3C3C3C3C3C3C3HHHHHHHHHHHH/rB:;;;;s5;;s4;s8;s1s9;s5s8;s4s10;s8;s2s13;s13;s14;s15;s5s7;s3s16s17;s6s7;s9;s9;s10;s11;s11;s12;s12;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3080892 0.1372579 0.1140938 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= 930 RedAO= T EigKep= 1.04D-06 NBF= 930 NBsUse= 927 1.00D-06 EigRej= 5.47D-07 NBFU= 927 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= 1025 1025 1025 1025 1025 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 1 1 -4236.91815632600 -4236.97723427663 -0.059077950633 -4236.97712746412 0.000106812515 -4236.97765266401 -0.000525199899 -4236.97769171971 -0.000039055696 -4236.97769492581 -0.000003206102 -4236.97769539874 -0.000000472932 -4236.97769542675 -0.000000028003 -4236.97769543166 -0.000000004908 -4236.97769543219 -0.000000000533 -4236.97769543169 0.000000000497 -4236.97769543142 0.000000000271 -4236.97769543 12 4.228277373566e+03 -1.455901534591e+04 3.847557168962e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603789157 LenY= 6602681401 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. PT46930.700S Sat Jul 3 15:38:54 2021 GINC-DUBNIO PAULAPLA 03-Jul-2021 0 Single Point bromuconazole_cisCONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-4236.9776954 RMSD=6.876e-09 Dipole=1.2421465,0.6676179,-1.2137502 Quadrupole=-3.6344171,-6.6012909,10.2357079,-8.5098269,0.2501867,3.1931231 PG=C01 [X(C13H12Br1Cl2N3O1)] 0 -3.6749421588 0.7552973184 -0.507203404 0 1.5988661304 0.9729311015 2.3745308973 0 4.7729285071 3.3823053726 -1.2388567648 0 -0.1368397432 -1.1521167764 -1.3855586905 0 -0.1918013744 -2.8240431765 0.9258506209 0 -0.8881961914 -2.8840111021 2.0977230527 0 -1.6853480039 -4.4024191977 0.6241536549 0 0.2840642593 -0.604988676 -0.1124070463 0 -0.9862190724 0.0693066116 0.4654152303 0 -1.7446218946 0.4254667564 -0.8052681973 0 0.8254360864 -1.8118904327 0.6865891663 0 -1.4938132113 -0.7824485784 -1.6929741773 0 1.4206288737 0.4036861243 -0.3485923757 0 2.0547670481 1.13209288 0.6697417657 0 1.8686410092 0.6372257785 -1.6536956005 0 3.0770560195 2.0414105582 0.4113537144 0 2.886213403 1.5385427872 -1.9467642029 0 -0.6890968899 -3.7272559679 0.064044787 0 3.4811517943 2.2323013175 -0.9025586761 0 -1.7646837512 -3.8444852458 1.8645047184 0 -0.7721487136 0.937836926 1.0800438598 0 -1.5560081402 -0.6473963454 1.0569767406 0 -1.3700083366 1.3404570261 -1.2586996613 0 1.2236340751 -1.517510399 1.6520833375 0 1.6250796239 -2.2666422018 0.1018225084 0 -2.1643547794 -1.6105000131 -1.4413501162 0 -1.559983303 -0.5624814519 -2.7586198191 0 1.3986637142 0.0964161552 -2.4626596181 0 3.5413959948 2.5875521379 1.2208893874 0 3.2038329093 1.6945602466 -2.9693916105 0 -0.2964089564 -3.8635374068 -0.9297866384 0 -2.4778380992 -4.1558727192 2.6117017158