Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization penconazole CONF45 gas EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 74 74 502 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H15Cl2N3)] C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 269.06519999999983 0 1 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589371/Gau-25310.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589371/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF45/opt-b3lyp #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization penconazole CONF45 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 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 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (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 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7351 1.7239 1.3339 1.4419 1.3393 1.3117 1.3089 1.3478 1.5346 1.5348 1.5128 1.0936 1.5251 1.0907 1.0939 1.0908 1.089 1.3942 1.3945 1.5222 1.0933 1.093 1.3873 1.383 1.0828 1.0906 1.0912 1.0902 1.3829 1.0806 1.3835 1.0806 1.0792 1.0785 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 120.9206 109.5933 129.4279 102.7356 102.5147 112.4456 115.0275 107.0814 110.6287 105.1779 105.6901 114.4535 110.4234 107.6655 109.241 108.5123 106.192 111.6117 108.5112 107.3597 109.9738 111.4943 107.7471 125.8593 118.1426 115.9948 113.935 110.0828 107.8807 109.7852 109.0293 105.7843 121.6348 116.015 122.35 123.1392 118.313 118.5478 112.1592 111.2293 111.0699 107.5729 106.9557 107.6204 119.3483 120.1502 120.5015 118.7529 120.5937 120.6535 110.3095 123.1102 126.5799 119.4577 120.1287 120.4134 114.8456 121.819 123.3353 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 177.8186 0.3441 -63.3181 58.0213 174.218 113.6011 -125.0594 -8.8627 -0.3704 179.8485 -177.5653 2.6536 -0.2195 179.6453 0.2167 179.9883 0.0067 -179.8558 -176.3949 -52.6408 62.8824 -48.5473 75.2067 -169.27 68.5627 -167.6832 -52.16 -59.8542 179.659 60.2071 170.0101 49.5233 -69.9286 56.3364 -64.1505 176.3976 -61.0485 119.6324 67.707 -111.6121 -178.9442 1.7366 -61.5729 62.2482 177.2267 174.0425 -62.1365 52.842 58.68 -177.499 -62.5204 0.1753 -179.6929 179.5073 -0.3609 179.7936 -0.1443 0.4075 -179.5304 66.3204 -54.2061 -174.0524 -57.6612 -178.1877 61.966 -173.1201 66.3534 -53.493 -179.7947 0.1616 0.0804 -179.9633 -0.168 179.8344 179.7697 -0.2279 -179.925 0.1809 0.1188 -179.7753 179.9677 -0.1389 -0.0347 179.8588 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 520 A 502 A 802 520 1538.8185265319 33 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= 502 RedAO= T EigKep= 2.53D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 8.53D-07 NBFU= 499 Berny optimization. local minimum Step number 11 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00191 0.00336 0.00352 0.00465 0.00498 0.01151 0.01595 0.01634 0.02187 0.02244 0.02264 0.02283 0.02305 0.02309 0.02314 0.02432 0.02597 0.02633 0.03189 0.03529 0.03673 0.04338 0.04423 0.04609 0.04854 0.05060 0.05288 0.05507 0.05559 0.05585 0.06182 0.08601 0.08647 0.09553 0.12409 0.12551 0.12828 0.15072 0.15748 0.16000 0.16001 0.16006 0.16008 0.16017 0.16052 0.17399 0.19149 0.21307 0.21936 0.22175 0.22577 0.23455 0.23862 0.24668 0.24984 0.25008 0.26136 0.27757 0.29039 0.29761 0.30167 0.30835 0.32289 0.32873 0.34077 0.34375 0.34423 0.34454 0.34490 0.34661 0.34695 0.34764 0.34881 0.35291 0.35435 0.35749 0.35916 0.35931 0.36127 0.36625 0.38298 0.39461 0.43064 0.45956 0.47772 0.48317 0.48751 0.51777 0.52887 0.56498 0.57700 0.59443 0.72210 -8.99316616e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 3.34044 3.31626 2.56347 2.75088 2.55137 2.50240 2.49763 2.57159 2.92006 2.91910 2.87520 2.06455 2.90010 2.06360 2.06985 2.06316 2.05917 2.64931 2.65029 2.89549 2.07042 2.06932 2.63287 2.62609 2.04881 2.06568 2.06855 2.06566 2.62396 2.04295 2.62580 2.04464 2.03965 2.03953 2.11055 1.91015 2.26014 1.78982 1.79087 1.95573 2.00945 1.86887 1.93281 1.83473 1.84907 1.99999 1.91849 1.87250 1.90626 1.90180 1.85935 1.94620 1.88798 1.87061 1.92094 1.94392 1.89209 2.19754 2.06257 2.02307 1.99044 1.91195 1.88497 1.91377 1.90562 1.85179 2.12653 2.01766 2.13900 2.14842 2.06431 2.07045 1.95092 1.93806 1.93738 1.87956 1.87222 1.88259 2.07741 2.09959 2.10619 2.07048 2.11068 2.10202 1.92775 2.14460 2.21083 2.08147 2.09379 2.10793 2.00614 2.12425 2.15279 3.08254 0.00785 -1.12577 0.98888 3.02574 1.93404 -2.23449 -0.19764 -0.00895 3.13516 -3.07615 0.06795 -0.00452 3.13196 0.00570 -3.13852 -0.00061 -3.13699 -3.07691 -0.92261 1.09245 -0.84732 1.30698 -2.96115 1.20321 -2.92567 -0.91062 -1.02727 -3.12260 1.06157 2.98612 0.89079 -1.20823 0.99658 -1.09875 3.08542 -1.05464 2.09119 1.18641 -1.95095 -3.11631 0.02952 -1.07371 1.07844 3.08795 3.04863 -1.08240 0.92711 1.02393 -3.10710 -1.09759 -0.00878 3.13466 3.12865 -0.01109 -3.13572 0.00433 0.00969 -3.13344 1.14171 -0.95770 -3.05185 -1.00945 -3.10886 1.08017 -3.03141 1.15237 -0.94179 -3.13543 0.00489 0.00442 -3.13845 -0.00160 3.13876 3.14154 -0.00128 -3.13936 0.00439 0.00351 -3.13593 3.13802 -0.00574 -0.00235 3.13707 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 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 0.00000 0.00000 0.00000 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-0.00005 0.00002 0.00001 -0.00000 0.00003 0.00000 -0.00005 0.00003 -0.00000 -0.00004 0.00002 -0.00003 -0.00001 0.00003 0.00004 -0.00004 -0.00002 -0.00002 -0.00000 0.00002 0.00007 -0.00003 0.00001 0.00002 -0.00003 -0.00001 -0.00000 0.00001 0.00001 0.00003 0.00001 0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00003 -0.00001 -0.00002 0.00002 0.00003 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00005 0.00006 -0.00001 -0.00000 0.00001 -0.00002 0.00001 0.00002 0.00010 0.00004 -0.00001 -0.00006 0.00001 0.00006 0.00002 0.00008 0.00003 -0.00005 -0.00004 -0.00012 -0.00010 0.00001 -0.00008 0.00000 0.00011 0.00000 0.00014 0.00011 0.00014 0.00009 0.00006 0.00010 0.00010 0.00008 0.00011 0.00007 0.00013 0.00003 0.00007 0.00013 0.00003 0.00009 0.00014 0.00005 0.00010 0.00012 0.00008 0.00009 0.00008 0.00010 0.00007 0.00004 0.00008 0.00008 0.00006 0.00009 0.00003 0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00000 -0.00001 -0.00003 0.00000 -0.00001 0.00007 0.00007 0.00007 0.00011 0.00011 0.00010 0.00005 0.00005 0.00005 0.00002 0.00002 0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 3.34040 3.31628 2.56340 2.75092 2.55140 2.50242 2.49760 2.57157 2.92006 2.91910 2.87519 2.06455 2.90010 2.06359 2.06984 2.06315 2.05916 2.64933 2.65025 2.89550 2.07042 2.06931 2.63286 2.62609 2.04881 2.06567 2.06855 2.06565 2.62395 2.04296 2.62580 2.04464 2.03964 2.03952 2.11060 1.91014 2.26009 1.78985 1.79089 1.95573 2.00949 1.86887 1.93276 1.83476 1.84907 1.99995 1.91851 1.87247 1.90625 1.90183 1.85939 1.94616 1.88796 1.87059 1.92094 1.94394 1.89216 2.19751 2.06257 2.02309 1.99040 1.91193 1.88496 1.91378 1.90564 1.85182 2.12654 2.01767 2.13897 2.14842 2.06431 2.07045 1.95089 1.93806 1.93736 1.87958 1.87224 1.88261 2.07741 2.09959 2.10618 2.07047 2.11069 2.10202 1.92775 2.14455 2.21089 2.08145 2.09379 2.10794 2.00611 2.12425 2.15281 3.08264 0.00789 -1.12578 0.98883 3.02574 1.93410 -2.23448 -0.19756 -0.00892 3.13510 -3.07620 0.06783 -0.00461 3.13197 0.00562 -3.13851 -0.00050 -3.13699 -3.07677 -0.92250 1.09259 -0.84723 1.30704 -2.96106 1.20332 -2.92559 -0.91050 -1.02720 -3.12247 1.06160 2.98619 0.89092 -1.20819 0.99667 -1.09861 3.08547 -1.05454 2.09130 1.18648 -1.95085 -3.11623 0.02962 -1.07364 1.07849 3.08802 3.04872 -1.08234 0.92720 1.02396 -3.10710 -1.09756 -0.00879 3.13467 3.12863 -0.01109 -3.13573 0.00431 0.00969 -3.13345 1.14178 -0.95763 -3.05179 -1.00934 -3.10876 1.08027 -3.03135 1.15242 -0.94174 -3.13541 0.00491 0.00442 -3.13844 -0.00160 3.13877 3.14156 -0.00126 -3.13936 0.00439 0.00350 -3.13593 3.13802 -0.00575 -0.00235 3.13706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000032 0.000004 0.000493 0.000147 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.969654e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7677 1.7549 1.3565 1.4557 1.3501 1.3242 1.3217 1.3608 1.5452 1.5447 1.5215 1.0925 1.5347 1.092 1.0953 1.0918 1.0897 1.402 1.4025 1.5322 1.0956 1.095 1.3933 1.3897 1.0842 1.0931 1.0946 1.0931 1.3885 1.0811 1.3895 1.082 1.0793 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 120.9256 109.4434 129.4965 102.5494 102.6094 112.0553 115.1333 107.0781 110.7421 105.1222 105.9438 114.5909 109.9216 107.2863 109.2209 108.9651 106.5331 111.509 108.1732 107.1781 110.062 111.3785 108.4086 125.91 118.1763 115.9133 114.0437 109.5465 108.0007 109.6511 109.1841 106.0996 121.8412 115.6032 122.5555 123.0955 118.2764 118.6281 111.7793 111.0429 111.0039 107.691 107.2702 107.8645 119.0268 120.2976 120.6755 118.63 120.9328 120.4371 110.4522 122.8766 126.671 119.2592 119.9653 120.7754 114.9432 121.7105 123.3456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 176.6166 0.4499 -64.5017 56.6589 173.362 110.8124 -128.0271 -11.324 -0.5127 179.6313 -176.2507 3.8933 -0.2587 179.4482 0.3269 -179.8239 -0.035 -179.7365 -176.2938 -52.8615 62.5926 -48.548 74.8844 -169.6615 68.9391 -167.6285 -52.1744 -58.858 -178.9118 60.8236 171.0921 51.0383 -69.2263 57.1001 -62.9537 176.7817 -60.4267 119.8162 67.9761 -111.781 -178.5513 1.6915 -61.5191 61.7902 176.9264 174.6739 -62.0169 53.1193 58.667 -178.0238 -62.8875 -0.5033 179.6028 179.2587 -0.6352 -179.6633 0.2482 0.5554 -179.5331 65.4154 -54.8722 -174.8584 -57.8371 -178.1246 61.8892 -173.6867 66.0257 -53.9605 -179.647 0.2802 0.2531 -179.8197 -0.0917 179.8377 179.9971 -0.0734 -179.8721 0.2515 0.2009 -179.6755 179.7954 -0.329 -0.1344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0383207381 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325845 0.000000 4.581691 8.152882 0.000000 5.700573 8.660818 1.333893 0.000000 6.336457 10.308700 2.173474 2.241140 0.000000 3.200389 6.045215 2.462745 3.021518 4.440931 0.000000 3.327105 6.870456 2.988506 3.614189 4.430050 1.534579 0.000000 3.381244 6.761018 1.441946 2.415607 3.580556 1.534815 2.551297 0.000000 2.737231 4.535094 3.780738 4.349810 5.869875 1.512759 2.570518 2.506010 0.000000 3.983910 6.664566 4.428448 4.829321 5.768086 2.572675 1.525139 3.929858 3.026514 0.000000 1.735148 3.977073 4.598233 5.421491 6.643112 2.589099 3.249903 3.216664 1.394245 3.632712 0.000000 3.994651 3.975020 4.648641 4.887925 6.733747 2.494620 3.617604 3.496744 1.394513 3.720101 2.364934 0.000000 5.265252 6.989266 4.885811 4.874874 6.140327 3.123090 2.554780 4.556111 3.584212 1.522211 4.531563 3.758303 0.000000 2.654588 2.688686 5.899560 6.653912 7.987254 3.858397 4.546770 4.483750 2.436883 4.656450 1.387276 2.748981 5.410878 0.000000 4.496259 2.698203 5.939359 6.219684 8.062608 3.796433 4.820938 4.692897 2.442548 4.726796 2.763304 1.383009 4.772489 2.400812 0.000000 5.073123 9.238406 1.339309 2.184305 1.308929 3.529251 3.592406 2.515155 4.865631 5.059613 5.486063 5.874577 5.674486 6.829907 7.149612 0.000000 3.953595 1.723875 6.464287 6.987011 8.609543 4.321517 5.190328 5.087108 2.811254 5.116679 2.391149 2.380714 5.505079 1.382924 1.383550 7.554413 0.000000 6.590070 9.930581 2.066709 1.311707 1.347774 4.125653 4.372433 3.452356 5.542124 5.586281 6.540239 6.160060 5.647566 7.827345 7.506543 2.072277 8.242395 0.000000 4.263444 6.376759 2.622106 2.654711 4.461339 1.093575 2.129953 2.104863 2.092634 2.853977 3.414108 2.472818 2.834961 4.525530 3.855678 3.818969 4.690967 3.829108 0.000000 2.691756 7.022509 3.257579 4.181341 4.577763 2.170844 1.090660 2.748305 2.955823 2.147537 3.180512 4.217010 3.479452 4.494573 5.290560 3.573419 5.392256 4.819301 3.037520 0.000000 4.257039 7.885035 2.654730 3.081989 3.644941 2.137852 1.093913 2.786704 3.472096 2.140592 4.275935 4.400510 2.776969 5.595852 5.692646 3.054725 6.187498 3.592063 2.372468 1.746880 0.000000 3.856348 6.462756 2.065849 2.691602 4.154887 2.165456 3.491027 1.090779 2.669546 4.729326 3.394271 3.342493 5.181942 4.452133 4.414076 3.214498 4.872830 3.837232 2.456387 3.756229 3.771390 0.000000 2.717916 6.822398 2.049940 3.281828 3.882043 2.183232 2.821238 1.089026 2.851595 4.230842 3.079144 4.057197 5.148765 4.348160 5.099388 2.622386 5.207409 4.102176 3.033887 2.576915 3.179111 1.760668 0.000000 3.520020 5.768253 5.026626 5.542721 6.582932 2.846085 2.160199 4.238312 2.727016 1.093296 3.024944 3.371897 2.153854 3.840347 4.125332 5.734072 4.315494 6.420774 3.286787 2.496767 3.051485 4.921316 4.413642 0.000000 4.463039 7.508796 5.006529 5.452835 6.031551 3.487951 2.131713 4.679783 4.027154 1.092954 4.445850 4.795542 2.143964 5.453666 5.746709 5.392289 6.024342 6.013257 3.818677 2.403618 2.457163 5.585571 4.843555 1.743537 0.000000 4.865962 4.823203 4.543968 4.482416 6.508047 2.649095 3.786801 3.651857 2.132971 3.871357 3.348840 1.082833 3.518681 3.831761 2.125227 5.830583 3.356776 5.746007 2.157747 4.591674 4.349272 3.457224 4.440530 3.776264 4.960151 0.000000 5.270916 6.325908 4.813291 4.698702 6.303576 2.884933 2.889060 4.338410 3.108774 2.181465 4.221171 2.937042 1.090576 4.984305 3.940192 5.807052 4.858873 5.648485 2.379219 3.883907 3.232045 4.752227 5.055730 2.504708 3.066522 2.537137 0.000000 5.897582 7.953937 4.653857 4.443033 5.581318 3.422902 2.784039 4.654549 4.239791 2.170406 5.295218 4.461428 1.091166 6.295178 5.600740 5.333288 6.417546 5.029399 2.960453 3.756683 2.560719 5.323505 5.330543 3.068673 2.535487 4.046626 1.760274 0.000000 5.947873 7.225741 5.969345 5.943218 7.156057 4.140848 3.494909 5.608807 4.388310 2.167658 5.193685 4.419255 1.090160 5.898182 5.219083 6.717073 5.901394 6.672869 3.880988 4.294595 3.744523 6.218958 6.149535 2.515364 2.450901 4.212486 1.752497 1.760473 0.000000 2.762689 2.837010 6.636342 7.506063 8.663821 4.731173 5.266379 5.222117 3.409263 5.372664 2.144332 3.829560 6.272808 1.080611 3.382123 7.445985 2.144109 8.629353 5.497728 5.022010 6.330547 5.224993 4.891742 4.493371 6.040171 4.912352 5.945130 7.175185 6.701747 0.000000 5.576715 2.855487 6.697920 6.808537 8.785740 4.639486 5.682654 5.538850 3.415479 5.479137 3.843818 2.145102 5.266693 3.382978 1.080553 7.961515 2.146214 8.103772 4.494789 6.251724 6.480631 5.166339 6.047141 4.921400 6.504490 2.450522 4.326375 6.060662 5.606490 4.279382 0.000000 4.697711 9.307990 2.130102 3.211537 2.135754 3.897069 3.792186 2.852696 5.087245 5.270050 5.441701 6.253556 6.130754 6.772194 7.449228 1.079153 7.663273 3.130265 4.433957 3.451167 3.417176 3.615629 2.520363 5.841552 5.492102 6.381407 6.345365 5.901252 7.132958 7.248024 8.347048 0.000000 7.615293 10.704330 3.105630 2.091723 2.139408 4.980280 5.211514 4.435644 6.377498 6.282616 7.464590 6.846502 6.127158 8.721629 8.189243 3.113481 9.033534 1.078451 4.509019 5.754137 4.362443 4.723020 5.153268 7.172267 6.686189 6.295652 6.108979 5.381070 7.094907 9.569228 8.688674 4.142332 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6398275 0.1713173 0.1660832 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.381021 0.000000 4.613010 8.233782 0.000000 5.762273 8.766741 1.356529 0.000000 6.360088 10.399749 2.194710 2.263907 0.000000 3.238149 6.095357 2.480760 3.061677 4.460459 0.000000 3.358022 6.920639 2.991272 3.642150 4.409026 1.545229 0.000000 3.415532 6.826415 1.455703 2.447231 3.614874 1.544723 2.562519 0.000000 2.775797 4.576462 3.810073 4.403019 5.904219 1.521489 2.588390 2.523066 0.000000 4.016944 6.709073 4.444213 4.869862 5.748187 2.591639 1.534667 3.952675 3.051077 0.000000 1.767685 4.012252 4.630588 5.479649 6.678413 2.604334 3.267835 3.240825 1.401957 3.651959 0.000000 4.040039 4.012975 4.690200 4.951045 6.784766 2.509384 3.642928 3.521065 1.402473 3.752491 2.377166 0.000000 5.310394 7.033551 4.916767 4.925744 6.138614 3.147722 2.572750 4.588657 3.612497 1.532225 4.556200 3.792127 0.000000 2.682243 2.718389 5.943729 6.724483 8.035913 3.880492 4.568672 4.517802 2.451292 4.676169 1.393255 2.765992 5.435358 0.000000 4.540782 2.728787 5.989754 6.292687 8.123967 3.817026 4.848723 4.725633 2.454897 4.757699 2.775663 1.389666 4.803709 2.415208 0.000000 5.083482 9.313409 1.350125 2.209598 1.321686 3.537485 3.564061 2.538109 4.886759 5.037157 5.508030 5.911538 5.672293 6.864401 7.195729 0.000000 3.987484 1.754890 6.511840 7.059521 8.665515 4.340666 5.212106 5.120165 2.821609 5.137469 2.397206 2.390056 5.527728 1.388538 1.389515 7.595303 0.000000 6.638998 10.037985 2.091490 1.324213 1.360825 4.159283 4.378707 3.489441 5.591697 5.599380 6.593070 6.224254 5.674175 7.894139 7.581936 2.093794 8.314676 0.000000 4.301864 6.430721 2.642121 2.695691 4.485188 1.092513 2.138427 2.111939 2.102791 2.874736 3.430420 2.490990 2.863773 4.550453 3.880468 3.831596 4.714047 3.865978 0.000000 2.706070 7.062719 3.251322 4.203336 4.550408 2.174886 1.092009 2.750585 2.964037 2.156645 3.187969 4.233811 3.498151 4.505654 5.309478 3.535293 5.404396 4.821015 3.041152 0.000000 4.284586 7.936149 2.641653 3.090780 3.603062 2.143198 1.095315 2.787682 3.487171 2.155808 4.292869 4.423874 2.801487 5.617893 5.719843 3.008662 6.209410 3.577398 2.376482 1.752982 0.000000 3.913091 6.553040 2.074228 2.705581 4.195207 2.176053 3.505290 1.091776 2.698783 4.757684 3.439902 3.375263 5.214883 4.512253 4.462015 3.246796 4.929307 3.868962 2.457472 3.765234 3.768580 0.000000 2.740327 6.876795 2.059953 3.311898 3.915394 2.191052 2.832868 1.089665 2.860828 4.250886 3.094684 4.073449 5.178543 4.372114 5.122491 2.644248 5.230250 4.137744 3.039444 2.580184 3.184381 1.769385 0.000000 3.543314 5.801569 5.037020 5.580554 6.565204 2.853416 2.163490 4.251528 2.738818 1.095620 3.031131 3.393064 2.162681 3.847536 4.145689 5.710370 4.325063 6.435145 3.297484 2.498218 3.061323 4.944950 4.422632 0.000000 4.488632 7.549862 5.017960 5.489193 5.995975 3.508838 2.143120 4.702309 4.052323 1.095036 4.464054 4.829274 2.156273 5.470632 5.778209 5.357814 6.043823 6.016464 3.841785 2.417277 2.478487 5.612994 4.864088 1.750681 0.000000 4.912196 4.861755 4.585983 4.544199 6.562374 2.662691 3.813723 3.673264 2.140799 3.908359 3.362187 1.084184 3.559487 3.850137 2.133160 5.870341 3.368166 5.811954 2.177386 4.610623 4.374928 3.477640 4.455157 3.801776 4.999813 0.000000 5.311538 6.371821 4.837145 4.742868 6.307285 2.894640 2.894867 4.358647 3.126333 2.187574 4.238548 2.963657 1.093109 5.006121 3.968360 5.806019 4.880077 5.676038 2.394495 3.889774 3.240625 4.774353 5.072276 2.509727 3.076699 2.571918 0.000000 5.947273 8.007483 4.689871 4.495236 5.579558 3.454283 2.804549 4.693604 4.274756 2.179541 5.327096 4.502193 1.094631 6.327744 5.639829 5.334993 6.448564 5.055076 2.996992 3.779094 2.589068 5.358758 5.367687 3.078415 2.544879 4.094865 1.766445 0.000000 5.986239 7.253653 6.002865 5.998548 7.155639 4.164472 3.514742 5.641497 4.411487 2.177896 5.210511 4.447086 1.093098 5.911273 5.241352 6.715624 5.912518 6.703789 3.910423 4.315144 3.775707 6.252786 6.178416 2.523725 2.466804 4.249909 1.760459 1.768389 0.000000 2.782126 2.861669 6.679436 7.575782 8.710123 4.753795 5.286809 5.257227 3.424359 5.388419 2.151664 3.847050 6.293518 1.081084 3.396759 7.478792 2.151385 8.694372 5.522364 5.032519 6.351405 5.288581 4.918279 4.497571 6.051994 4.931206 5.964306 7.203748 6.709852 0.000000 5.622500 2.874821 6.756128 6.889385 8.858319 4.665065 5.716033 5.576093 3.431572 5.516292 3.857635 2.155836 5.305084 3.395851 1.081976 8.017134 2.150504 8.190108 4.527010 6.275503 6.514640 5.215919 6.073637 4.947796 6.542603 2.465407 4.364320 6.107605 5.636336 4.291633 0.000000 4.686918 9.366205 2.137725 3.236895 2.148426 3.893598 3.747505 2.870917 5.094033 5.226488 5.448252 6.276116 6.109767 6.790406 7.479907 1.079334 7.688142 3.152009 4.435059 3.392867 3.361173 3.651403 2.541721 5.795605 5.434010 6.407124 6.326924 5.885979 7.109934 7.265197 8.386300 0.000000 7.668741 10.820428 3.131676 2.102571 2.152051 5.019157 5.224457 4.474271 6.433274 6.303036 7.522709 6.918965 6.162064 8.794765 8.273772 3.135528 9.113883 1.079272 4.553820 5.761734 4.356738 4.754658 5.189576 7.194477 6.696294 6.371844 6.146791 5.414591 7.135626 9.639784 8.786451 4.164808 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6357938 0.1686721 0.1632085 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= 511 510 510 510 511 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1525.0158747179 33 33 33 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 -0.0379621653 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1527.7630065161 33 33 33 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 -0.0382501694 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1526.8055318327 33 33 33 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 -0.0381981081 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1526.8369290483 33 33 33 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 -0.0381842194 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1527.0622692476 33 33 33 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 -0.0381742678 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1527.1409718334 33 33 33 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 -0.0381960028 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1527.1568236460 33 33 33 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 -0.0381963745 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1527.2306972081 33 33 33 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 -0.0382082601 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1527.2258945274 33 33 33 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 -0.0382099417 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1527.2261376131 33 33 33 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 -0.0382104008 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= 502 RedAO= T EigKep= 2.71D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.30D-07 NBFU= 499 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= 511 510 510 511 511 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1588.82373212585 -1588.99518179331 -0.171449667461 -1589.28832399864 -0.293142205332 -1589.30736294722 -0.019038948576 -1589.32122712232 -0.013864175101 -1589.32184982927 -0.000622706949 -1589.32193252286 -0.000082693592 -1589.32194175651 -0.000009233655 -1589.32194235968 -0.000000603165 -1589.32194247724 -0.000000117561 -1589.32194248356 -0.000000006324 -1589.32194248602 -0.000000002458 -1589.32194248608 -0.000000000059 -1589.32194248619 -0.000000000111 -1589.32194248616 0.000000000029 -1589.32194248613 0.000000000034 -1589.32194249 16 1.584760772369e+03 -6.818205248161e+03 2.105342327512e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. -7.88102990e-01 1.15969702e-01 1.55888174e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 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 1 1 1 -0.003159778 -0.003307345 -0.013995008 0.011282128 0.009308703 0.001052253 0.007917027 0.005677687 -0.007260301 0.004363052 0.004498061 0.018376105 -0.011128184 -0.010243114 -0.004612156 -0.000336403 0.000059159 0.003758151 -0.002865160 -0.001825732 -0.002927793 0.006761353 0.001782717 -0.003097153 -0.001309164 -0.001217829 0.001466688 -0.001480779 0.002739252 -0.002447675 0.001824852 0.001695708 0.004614352 -0.001784391 -0.001427567 0.005001966 -0.000585360 0.001533783 0.003738593 0.002483619 0.001991368 -0.004234124 0.000477556 0.000623595 0.005410171 0.002882551 0.001868110 -0.016591728 -0.004955237 -0.003978983 -0.000669046 -0.010772270 -0.008972156 0.011322502 -0.000183177 -0.000354851 -0.000672659 0.000682593 -0.000238772 -0.000858655 -0.000497733 -0.001395254 0.000359243 0.000648186 -0.000475605 0.001026879 -0.000323576 0.000185136 -0.000663466 0.001631120 0.000607578 -0.000314214 -0.001292899 0.000518782 -0.000942534 -0.000462909 -0.000341545 0.000863894 0.001507806 -0.000446232 0.000752444 -0.001585620 -0.001751769 0.000451444 -0.000782961 0.001973718 0.000331565 0.000249642 0.000194365 -0.000493777 0.000780864 0.000621418 0.000812410 0.000336553 0.000424029 -0.000219086 -0.000323300 -0.000326415 0.000660714 0.018376105 0.004644183 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.32465029182 -1589.32465081770 -0.000000525877 -1589.32465082180 -0.000000004106 -1589.32465082459 -0.000000002784 -1589.32465082520 -0.000000000612 -1589.32465082523 -0.000000000026 -1589.32465082533 -0.000000000104 -1589.32465082520 0.000000000128 -1589.32465083 8 1.584226769863e+03 -6.794607273209e+03 2.093867925308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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) PT48943.900S Tue Jul 27 19:01:37 2021 -7.70325782e-01 1.38805263e-01 1.30553531e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1589.3246508 5.808E-9 8.793E-6 -1.7653704,-6.5818895,8.3472599,-8.6410545,-0.9788415,1.0820092 C01 [X(C13H15Cl2N3)] 0.3772487 0.6973285 0.0336045 -0.000000105 0.000000668 0.000008470 0.000004815 0.000003495 0.000000083 -0.000013270 -0.000003490 0.000044211 0.000007292 0.000016033 -0.000031588 0.000008911 0.000019410 0.000003184 -0.000005958 0.000003238 0.000001395 -0.000004992 -0.000006416 -0.000003915 0.000024527 0.000007187 -0.000015040 0.000004512 -0.000000981 0.000016982 0.000002611 0.000007817 -0.000005616 -0.000000467 0.000001713 -0.000013894 -0.000005397 -0.000007631 -0.000011007 -0.000001270 -0.000002209 0.000010515 -0.000000023 -0.000000935 -0.000002525 0.000006218 0.000005152 0.000003233 -0.000017207 -0.000023354 -0.000003351 -0.000010947 -0.000009180 0.000002768 0.000000329 -0.000015372 -0.000011326 -0.000001119 0.000001964 0.000002964 -0.000000040 0.000003187 0.000001427 0.000002839 0.000000227 0.000002324 -0.000005395 0.000000610 0.000001650 -0.000004280 0.000000558 -0.000001344 0.000000755 -0.000001746 0.000001746 0.000001085 -0.000001633 0.000002382 -0.000000898 -0.000000764 0.000001540 0.000001563 -0.000000843 -0.000001970 0.000000994 -0.000000236 -0.000000443 0.000000765 -0.000002246 -0.000001602 0.000000044 0.000001175 0.000000694 0.000000651 -0.000001715 -0.000001028 0.000002810 0.000005790 0.000000094 0.000000644 0.000000528 -0.000001011 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization penconazole CONF45 gas EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization penconazole CONF45 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 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 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 14.2400000 14.2400000 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 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/penconazole/gas/CONF45/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 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7677 1.7549 1.3565 1.4557 1.3501 1.3242 1.3217 1.3608 1.5452 1.5447 1.5215 1.0925 1.5347 1.092 1.0953 1.0918 1.0897 1.402 1.4025 1.5322 1.0956 1.095 1.3933 1.3897 1.0842 1.0931 1.0946 1.0931 1.3885 1.0811 1.3895 1.082 1.0793 1.0793 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 120.9256 109.4434 129.4965 102.5494 102.6094 112.0553 115.1333 107.0781 110.7421 105.1222 105.9438 114.5909 109.9216 107.2863 109.2209 108.9651 106.5331 111.509 108.1732 107.1781 110.062 111.3785 108.4086 125.91 118.1763 115.9133 114.0437 109.5465 108.0007 109.6511 109.1841 106.0996 121.8412 115.6032 122.5555 123.0955 118.2764 118.6281 111.7793 111.0429 111.0039 107.691 107.2702 107.8645 119.0268 120.2976 120.6755 118.63 120.9328 120.4371 110.4522 122.8766 126.671 119.2592 119.9653 120.7754 114.9432 121.7105 123.3456 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 176.6166 0.4499 -64.5017 56.6589 173.362 110.8124 -128.0271 -11.324 -0.5127 179.6313 -176.2507 3.8933 -0.2587 179.4482 0.3269 -179.8239 -0.035 -179.7365 -176.2938 -52.8615 62.5926 -48.548 74.8844 -169.6615 68.9391 -167.6285 -52.1744 -58.858 -178.9118 60.8236 171.0921 51.0383 -69.2263 57.1001 -62.9537 176.7817 -60.4267 119.8162 67.9761 -111.781 -178.5513 1.6915 -61.5191 61.7902 176.9264 174.6739 -62.0169 53.1193 58.667 -178.0238 -62.8875 -0.5033 179.6028 179.2587 -0.6352 -179.6633 0.2482 0.5554 -179.5331 65.4154 -54.8722 -174.8584 -57.8371 -178.1246 61.8892 -173.6867 66.0257 -53.9605 -179.647 0.2802 0.2531 -179.8197 -0.0917 179.8377 179.9971 -0.0734 -179.8721 0.2515 0.2009 -179.6755 179.7954 -0.329 -0.1344 179.7411 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00162 0.00227 0.00260 0.00350 0.00428 0.00786 0.00996 0.01329 0.01735 0.01767 0.02070 0.02286 0.02374 0.02479 0.02654 0.02990 0.03484 0.03574 0.03692 0.03857 0.03927 0.04119 0.04207 0.04408 0.04571 0.04614 0.04994 0.05264 0.05527 0.05803 0.07223 0.07246 0.07527 0.08285 0.10690 0.10852 0.11357 0.11621 0.11848 0.12016 0.12163 0.12324 0.12448 0.14110 0.15316 0.15930 0.16115 0.16818 0.17571 0.18277 0.18497 0.19543 0.20055 0.21781 0.22707 0.23468 0.23581 0.24737 0.25573 0.25843 0.26007 0.26855 0.28541 0.29026 0.30398 0.32308 0.32636 0.32701 0.33046 0.33165 0.33282 0.33303 0.33612 0.34065 0.34172 0.34853 0.35021 0.35688 0.36192 0.36452 0.36640 0.36951 0.37449 0.37803 0.41122 0.41911 0.45405 0.46247 0.46369 0.50293 0.50945 0.56475 0.59835 Angle between quadratic step and forces= 74.72 degrees. 1 2 0.00029632 0.00000004 0.00000003 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 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 3.34044 3.31626 2.56347 2.75088 2.55137 2.50240 2.49763 2.57159 2.92006 2.91910 2.87520 2.06455 2.90010 2.06360 2.06985 2.06316 2.05917 2.64931 2.65029 2.89549 2.07042 2.06932 2.63287 2.62609 2.04881 2.06568 2.06855 2.06566 2.62396 2.04295 2.62580 2.04464 2.03965 2.03953 2.11055 1.91015 2.26014 1.78982 1.79087 1.95573 2.00945 1.86887 1.93281 1.83473 1.84907 1.99999 1.91849 1.87250 1.90626 1.90180 1.85935 1.94620 1.88798 1.87061 1.92094 1.94392 1.89209 2.19754 2.06257 2.02307 1.99044 1.91195 1.88497 1.91377 1.90562 1.85179 2.12653 2.01766 2.13900 2.14842 2.06431 2.07045 1.95092 1.93806 1.93738 1.87956 1.87222 1.88259 2.07741 2.09959 2.10619 2.07048 2.11068 2.10202 1.92775 2.14460 2.21083 2.08147 2.09379 2.10793 2.00614 2.12425 2.15279 3.08254 0.00785 -1.12577 0.98888 3.02574 1.93404 -2.23449 -0.19764 -0.00895 3.13516 -3.07615 0.06795 -0.00452 3.13196 0.00570 -3.13852 -0.00061 -3.13699 -3.07691 -0.92261 1.09245 -0.84732 1.30698 -2.96115 1.20321 -2.92567 -0.91062 -1.02727 -3.12260 1.06157 2.98612 0.89079 -1.20823 0.99658 -1.09875 3.08542 -1.05464 2.09119 1.18641 -1.95095 -3.11631 0.02952 -1.07371 1.07844 3.08795 3.04863 -1.08240 0.92711 1.02393 -3.10710 -1.09759 -0.00878 3.13466 3.12865 -0.01109 -3.13572 0.00433 0.00969 -3.13344 1.14171 -0.95770 -3.05185 -1.00945 -3.10886 1.08017 -3.03141 1.15237 -0.94179 -3.13543 0.00489 0.00442 -3.13845 -0.00160 3.13876 3.14154 -0.00128 -3.13936 0.00439 0.00351 -3.13593 3.13802 -0.00574 -0.00235 3.13707 -0.00001 0.00001 -0.00003 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00004 -0.00011 0.00004 0.00004 0.00002 -0.00004 -0.00003 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00005 0.00001 -0.00005 0.00002 0.00002 -0.00001 0.00007 -0.00002 -0.00009 0.00004 -0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 0.00007 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00007 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00002 0.00016 0.00002 0.00006 0.00003 0.00009 0.00024 0.00021 0.00027 0.00003 -0.00005 -0.00014 -0.00021 -0.00006 0.00002 -0.00006 0.00002 0.00008 -0.00000 0.00027 0.00026 0.00029 0.00021 0.00020 0.00023 0.00023 0.00023 0.00025 0.00015 0.00019 0.00010 0.00013 0.00017 0.00009 0.00015 0.00019 0.00010 0.00016 0.00022 0.00013 0.00019 0.00014 0.00020 0.00011 0.00009 0.00012 0.00010 0.00008 0.00011 0.00006 0.00004 0.00007 0.00003 0.00005 -0.00003 -0.00001 -0.00005 -0.00007 -0.00000 -0.00001 0.00012 0.00012 0.00012 0.00015 0.00014 0.00015 0.00011 0.00010 0.00011 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00005 0.00004 -0.00011 0.00004 0.00004 0.00002 -0.00004 -0.00003 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 0.00005 0.00001 -0.00005 0.00002 0.00002 -0.00001 0.00007 -0.00002 -0.00009 0.00004 -0.00000 -0.00003 0.00003 -0.00003 -0.00001 0.00002 0.00003 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 0.00007 -0.00004 0.00001 0.00003 -0.00004 -0.00001 0.00000 0.00000 0.00001 0.00003 -0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 0.00001 -0.00002 -0.00005 0.00007 -0.00002 -0.00001 0.00003 -0.00002 -0.00000 0.00002 0.00016 0.00002 0.00006 0.00003 0.00009 0.00024 0.00021 0.00027 0.00003 -0.00005 -0.00014 -0.00021 -0.00006 0.00002 -0.00006 0.00002 0.00008 -0.00000 0.00027 0.00026 0.00029 0.00021 0.00020 0.00023 0.00023 0.00023 0.00025 0.00015 0.00019 0.00010 0.00013 0.00017 0.00009 0.00015 0.00019 0.00010 0.00016 0.00022 0.00013 0.00019 0.00014 0.00020 0.00011 0.00009 0.00012 0.00010 0.00008 0.00011 0.00006 0.00004 0.00007 0.00003 0.00005 -0.00003 -0.00001 -0.00005 -0.00007 -0.00000 -0.00001 0.00012 0.00012 0.00012 0.00015 0.00014 0.00015 0.00011 0.00010 0.00011 0.00003 0.00003 0.00001 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 3.34039 3.31630 2.56336 2.75093 2.55141 2.50242 2.49759 2.57156 2.92006 2.91910 2.87519 2.06456 2.90010 2.06359 2.06984 2.06315 2.05916 2.64934 2.65025 2.89550 2.07042 2.06931 2.63286 2.62611 2.04882 2.06567 2.06855 2.06565 2.62396 2.04295 2.62579 2.04463 2.03965 2.03952 2.11060 1.91016 2.26009 1.78984 1.79089 1.95573 2.00953 1.86885 1.93273 1.83477 1.84907 1.99995 1.91852 1.87246 1.90626 1.90182 1.85938 1.94617 1.88796 1.87059 1.92094 1.94392 1.89216 2.19750 2.06258 2.02309 1.99040 1.91194 1.88497 1.91378 1.90563 1.85181 2.12653 2.01768 2.13898 2.14842 2.06432 2.07045 1.95089 1.93806 1.93736 1.87959 1.87224 1.88260 2.07740 2.09961 2.10618 2.07046 2.11069 2.10203 1.92773 2.14455 2.21090 2.08144 2.09378 2.10796 2.00611 2.12425 2.15281 3.08270 0.00787 -1.12571 0.98891 3.02583 1.93428 -2.23429 -0.19737 -0.00892 3.13511 -3.07629 0.06774 -0.00457 3.13198 0.00564 -3.13850 -0.00053 -3.13700 -3.07664 -0.92234 1.09274 -0.84712 1.30718 -2.96093 1.20345 -2.92544 -0.91036 -1.02712 -3.12241 1.06167 2.98625 0.89096 -1.20814 0.99673 -1.09856 3.08553 -1.05449 2.09140 1.18654 -1.95076 -3.11617 0.02972 -1.07360 1.07853 3.08807 3.04874 -1.08232 0.92722 1.02399 -3.10706 -1.09753 -0.00876 3.13471 3.12862 -0.01109 -3.13577 0.00426 0.00969 -3.13346 1.14184 -0.95758 -3.05174 -1.00930 -3.10872 1.08032 -3.03130 1.15247 -0.94168 -3.13540 0.00492 0.00442 -3.13844 -0.00159 3.13877 3.14156 -0.00125 -3.13936 0.00439 0.00350 -3.13593 3.13802 -0.00575 -0.00236 3.13706 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000033 0.000004 0.001102 0.000296 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.849881e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7677 1.7549 1.3565 1.4557 1.3501 1.3242 1.3217 1.3608 1.5452 1.5447 1.5215 1.0925 1.5347 1.092 1.0953 1.0918 1.0897 1.402 1.4025 1.5322 1.0956 1.095 1.3933 1.3897 1.0842 1.0931 1.0946 1.0931 1.3885 1.0811 1.3895 1.082 1.0793 1.0793 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 120.9256 109.4434 129.4965 102.5494 102.6094 112.0553 115.1333 107.0781 110.7421 105.1222 105.9438 114.5909 109.9216 107.2863 109.2209 108.9651 106.5331 111.509 108.1732 107.1781 110.062 111.3785 108.4086 125.91 118.1763 115.9133 114.0437 109.5465 108.0007 109.6511 109.1841 106.0996 121.8412 115.6032 122.5555 123.0955 118.2764 118.6281 111.7793 111.0429 111.0039 107.691 107.2702 107.8645 119.0268 120.2976 120.6755 118.63 120.9328 120.4371 110.4522 122.8766 126.671 119.2592 119.9653 120.7754 114.9432 121.7105 123.3456 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 176.6166 0.4499 -64.5017 56.6589 173.362 110.8124 -128.0271 -11.324 -0.5127 179.6313 -176.2507 3.8933 -0.2587 179.4482 0.3269 -179.8239 -0.035 -179.7365 -176.2938 -52.8615 62.5926 -48.548 74.8844 -169.6615 68.9391 -167.6285 -52.1744 -58.858 -178.9118 60.8236 171.0921 51.0383 -69.2263 57.1001 -62.9537 176.7817 -60.4267 119.8162 67.9761 -111.781 -178.5513 1.6915 -61.5191 61.7902 176.9264 174.6739 -62.0169 53.1193 58.667 -178.0238 -62.8875 -0.5033 179.6028 179.2587 -0.6352 -179.6633 0.2482 0.5554 -179.5331 65.4154 -54.8722 -174.8584 -57.8371 -178.1246 61.8892 -173.6867 66.0257 -53.9605 -179.647 0.2802 0.2531 -179.8197 -0.0917 179.8377 179.9971 -0.0734 -179.8721 0.2515 0.2009 -179.6755 179.7954 -0.329 -0.1344 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 520 A 502 A 502 802 520 74 74 1527.2261376131 33 33 33 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 -0.0382104008 0.000000 5.381021 0.000000 4.613010 8.233782 0.000000 5.762273 8.766741 1.356529 0.000000 6.360088 10.399749 2.194710 2.263907 0.000000 3.238149 6.095357 2.480760 3.061677 4.460459 0.000000 3.358022 6.920639 2.991272 3.642150 4.409026 1.545229 0.000000 3.415532 6.826415 1.455703 2.447231 3.614874 1.544723 2.562519 0.000000 2.775797 4.576462 3.810073 4.403019 5.904219 1.521489 2.588390 2.523066 0.000000 4.016944 6.709073 4.444213 4.869862 5.748187 2.591639 1.534667 3.952675 3.051077 0.000000 1.767685 4.012252 4.630588 5.479649 6.678413 2.604334 3.267835 3.240825 1.401957 3.651959 0.000000 4.040039 4.012975 4.690200 4.951045 6.784766 2.509384 3.642928 3.521065 1.402473 3.752491 2.377166 0.000000 5.310394 7.033551 4.916767 4.925744 6.138614 3.147722 2.572750 4.588657 3.612497 1.532225 4.556200 3.792127 0.000000 2.682243 2.718389 5.943729 6.724483 8.035913 3.880492 4.568672 4.517802 2.451292 4.676169 1.393255 2.765992 5.435358 0.000000 4.540782 2.728787 5.989754 6.292687 8.123967 3.817026 4.848723 4.725633 2.454897 4.757699 2.775663 1.389666 4.803709 2.415208 0.000000 5.083482 9.313409 1.350125 2.209598 1.321686 3.537485 3.564061 2.538109 4.886759 5.037157 5.508030 5.911538 5.672293 6.864401 7.195729 0.000000 3.987484 1.754890 6.511840 7.059521 8.665515 4.340666 5.212106 5.120165 2.821609 5.137469 2.397206 2.390056 5.527728 1.388538 1.389515 7.595303 0.000000 6.638998 10.037985 2.091490 1.324213 1.360825 4.159283 4.378707 3.489441 5.591697 5.599380 6.593070 6.224254 5.674175 7.894139 7.581936 2.093794 8.314676 0.000000 4.301864 6.430721 2.642121 2.695691 4.485188 1.092513 2.138427 2.111939 2.102791 2.874736 3.430420 2.490990 2.863773 4.550453 3.880468 3.831596 4.714047 3.865978 0.000000 2.706070 7.062719 3.251322 4.203336 4.550408 2.174886 1.092009 2.750585 2.964037 2.156645 3.187969 4.233811 3.498151 4.505654 5.309478 3.535293 5.404396 4.821015 3.041152 0.000000 4.284586 7.936149 2.641653 3.090780 3.603062 2.143198 1.095315 2.787682 3.487171 2.155808 4.292869 4.423874 2.801487 5.617893 5.719843 3.008662 6.209410 3.577398 2.376482 1.752982 0.000000 3.913091 6.553040 2.074228 2.705581 4.195207 2.176053 3.505290 1.091776 2.698783 4.757684 3.439902 3.375263 5.214883 4.512253 4.462015 3.246796 4.929307 3.868962 2.457472 3.765234 3.768580 0.000000 2.740327 6.876795 2.059953 3.311898 3.915394 2.191052 2.832868 1.089665 2.860828 4.250886 3.094684 4.073449 5.178543 4.372114 5.122491 2.644248 5.230250 4.137744 3.039444 2.580184 3.184381 1.769385 0.000000 3.543314 5.801569 5.037020 5.580554 6.565204 2.853416 2.163490 4.251528 2.738818 1.095620 3.031131 3.393064 2.162681 3.847536 4.145689 5.710370 4.325063 6.435145 3.297484 2.498218 3.061323 4.944950 4.422632 0.000000 4.488632 7.549862 5.017960 5.489193 5.995975 3.508838 2.143120 4.702309 4.052323 1.095036 4.464054 4.829274 2.156273 5.470632 5.778209 5.357814 6.043823 6.016464 3.841785 2.417277 2.478487 5.612994 4.864088 1.750681 0.000000 4.912196 4.861755 4.585983 4.544199 6.562374 2.662691 3.813723 3.673264 2.140799 3.908359 3.362187 1.084184 3.559487 3.850137 2.133160 5.870341 3.368166 5.811954 2.177386 4.610623 4.374928 3.477640 4.455157 3.801776 4.999813 0.000000 5.311538 6.371821 4.837145 4.742868 6.307285 2.894640 2.894867 4.358647 3.126333 2.187574 4.238548 2.963657 1.093109 5.006121 3.968360 5.806019 4.880077 5.676038 2.394495 3.889774 3.240625 4.774353 5.072276 2.509727 3.076699 2.571918 0.000000 5.947273 8.007483 4.689871 4.495236 5.579558 3.454283 2.804549 4.693604 4.274756 2.179541 5.327096 4.502193 1.094631 6.327744 5.639829 5.334993 6.448564 5.055076 2.996992 3.779094 2.589068 5.358758 5.367687 3.078415 2.544879 4.094865 1.766445 0.000000 5.986239 7.253653 6.002865 5.998548 7.155639 4.164472 3.514742 5.641497 4.411487 2.177896 5.210511 4.447086 1.093098 5.911273 5.241352 6.715624 5.912518 6.703789 3.910423 4.315144 3.775707 6.252786 6.178416 2.523725 2.466804 4.249909 1.760459 1.768389 0.000000 2.782126 2.861669 6.679436 7.575782 8.710123 4.753795 5.286809 5.257227 3.424359 5.388419 2.151664 3.847050 6.293518 1.081084 3.396759 7.478792 2.151385 8.694372 5.522364 5.032519 6.351405 5.288581 4.918279 4.497571 6.051994 4.931206 5.964306 7.203748 6.709852 0.000000 5.622500 2.874821 6.756128 6.889385 8.858319 4.665065 5.716033 5.576093 3.431572 5.516292 3.857635 2.155836 5.305084 3.395851 1.081976 8.017134 2.150504 8.190108 4.527010 6.275503 6.514640 5.215919 6.073637 4.947796 6.542603 2.465407 4.364320 6.107605 5.636336 4.291633 0.000000 4.686918 9.366205 2.137725 3.236895 2.148426 3.893598 3.747505 2.870917 5.094033 5.226488 5.448252 6.276116 6.109767 6.790406 7.479907 1.079334 7.688142 3.152009 4.435059 3.392867 3.361173 3.651403 2.541721 5.795605 5.434010 6.407124 6.326924 5.885979 7.109934 7.265197 8.386300 0.000000 7.668741 10.820428 3.131676 2.102571 2.152051 5.019157 5.224457 4.474271 6.433274 6.303036 7.522709 6.918965 6.162064 8.794765 8.273772 3.135528 9.113883 1.079272 4.553820 5.761734 4.356738 4.754658 5.189576 7.194477 6.696294 6.371844 6.146791 5.414591 7.135626 9.639784 8.786451 4.164808 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6357938 0.1686721 0.1632085 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= 502 RedAO= T EigKep= 2.71D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.30D-07 NBFU= 499 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= 512 512 512 512 512 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32465082522 -1589.32465083 1 1.584226769347e+03 -6.794607274673e+03 2.093867927289e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10192 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 830000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 99 NMatS0= 99 NMatT0= 0 NMatD0= 99 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 81.69% of shell-pairs survive, threshold= 0.20 IRatSp=82. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 2.41D+02 7.51D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 5.36D+01 1.00D+00. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 5.34D-01 6.25D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 3.45D-03 7.57D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 8.74D-06 2.75D-04. 92 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 1.51D-08 1.14D-05. 35 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.98D-11 2.70D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 2.55D-14 1.64D-08. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 625 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 195.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 260.155 2.150 169.957 12.441 -23.609 156.993 352.541 4.245 270.521 22.084 -62.009 253.791 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT49927.500S Tue Jul 27 19:53:40 2021 -7.70325880e-01 1.38805654e-01 1.30552425e-01 2.60155452e+02 2.15046634e+00 1.69956886e+02 1.24408247e+01 -2.36089129e+01 1.56992853e+02 -0.0006 0.0011 0.0017 1.3575 3.7671 5.4251 27.8654 28.7465 41.0180 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 27.8606 28.7449 41.0169 56.0961 64.8064 102.6935 136.1114 151.1721 170.7448 173.8947 188.3599 210.0836 242.5894 271.6954 327.6321 361.7091 377.5463 390.2067 402.4226 435.6852 469.5208 519.4932 533.2993 584.3225 655.4014 668.6482 692.8851 698.5164 732.6646 764.2058 790.9865 829.7104 837.7330 853.7485 854.8656 885.9415 900.5880 917.7033 932.4404 972.5631 974.7571 1007.0444 1034.1235 1054.0044 1061.9008 1086.7211 1115.2528 1127.5216 1133.8481 1163.8740 1171.2667 1195.8531 1221.7609 1230.2632 1251.8453 1290.3434 1300.0079 1305.1837 1309.7113 1341.9483 1355.8965 1369.7287 1377.3321 1386.4986 1397.3059 1404.0578 1420.6065 1432.5304 1471.1425 1495.0633 1495.7499 1497.6064 1503.0009 1507.2285 1511.5417 1537.8139 1590.9209 1623.7859 3019.9103 3022.5291 3029.3625 3050.9145 3058.9184 3066.4920 3084.5999 3087.9760 3092.1934 3127.6046 3171.4954 3205.1796 3213.3788 3243.7915 3247.9864 4.2696 7.7764 5.1856 5.4970 5.1618 3.1615 2.4469 6.4560 4.0600 5.3363 4.0953 13.7200 1.3940 5.8810 2.7984 2.5206 3.6289 4.0972 7.7440 3.6638 3.4045 3.6827 3.5113 3.7003 4.2381 4.8607 3.6662 5.1911 3.6857 1.8018 3.5462 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0.000003188 0.000001432 0.000002842 0.000000231 0.000002321 -0.000005420 0.000000617 0.000001633 -0.000004284 0.000000557 -0.000001337 0.000000752 -0.000001746 0.000001747 0.000001085 -0.000001631 0.000002383 -0.000000888 -0.000000757 0.000001530 0.000001557 -0.000000842 -0.000001974 0.000000997 -0.000000232 -0.000000444 0.000000765 -0.000002244 -0.000001601 0.000000050 0.000001180 0.000000690 0.000000660 -0.000001707 -0.000001016 0.000002810 0.000005789 0.000000063 0.000000636 0.000000520 -0.000001013 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF45/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction penconazole CONF45 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 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 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 14.2400000 14.2400000 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 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 520 A 502 A 502 802 520 74 74 1527.2261376131 33 33 33 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 -0.0382104008 0.000000 5.381021 0.000000 4.613010 8.233782 0.000000 5.762273 8.766741 1.356529 0.000000 6.360088 10.399749 2.194710 2.263907 0.000000 3.238149 6.095357 2.480760 3.061677 4.460459 0.000000 3.358022 6.920639 2.991272 3.642150 4.409026 1.545229 0.000000 3.415532 6.826415 1.455703 2.447231 3.614874 1.544723 2.562519 0.000000 2.775797 4.576462 3.810073 4.403019 5.904219 1.521489 2.588390 2.523066 0.000000 4.016944 6.709073 4.444213 4.869862 5.748187 2.591639 1.534667 3.952675 3.051077 0.000000 1.767685 4.012252 4.630588 5.479649 6.678413 2.604334 3.267835 3.240825 1.401957 3.651959 0.000000 4.040039 4.012975 4.690200 4.951045 6.784766 2.509384 3.642928 3.521065 1.402473 3.752491 2.377166 0.000000 5.310394 7.033551 4.916767 4.925744 6.138614 3.147722 2.572750 4.588657 3.612497 1.532225 4.556200 3.792127 0.000000 2.682243 2.718389 5.943729 6.724483 8.035913 3.880492 4.568672 4.517802 2.451292 4.676169 1.393255 2.765992 5.435358 0.000000 4.540782 2.728787 5.989754 6.292687 8.123967 3.817026 4.848723 4.725633 2.454897 4.757699 2.775663 1.389666 4.803709 2.415208 0.000000 5.083482 9.313409 1.350125 2.209598 1.321686 3.537485 3.564061 2.538109 4.886759 5.037157 5.508030 5.911538 5.672293 6.864401 7.195729 0.000000 3.987484 1.754890 6.511840 7.059521 8.665515 4.340666 5.212106 5.120165 2.821609 5.137469 2.397206 2.390056 5.527728 1.388538 1.389515 7.595303 0.000000 6.638998 10.037985 2.091490 1.324213 1.360825 4.159283 4.378707 3.489441 5.591697 5.599380 6.593070 6.224254 5.674175 7.894139 7.581936 2.093794 8.314676 0.000000 4.301864 6.430721 2.642121 2.695691 4.485188 1.092513 2.138427 2.111939 2.102791 2.874736 3.430420 2.490990 2.863773 4.550453 3.880468 3.831596 4.714047 3.865978 0.000000 2.706070 7.062719 3.251322 4.203336 4.550408 2.174886 1.092009 2.750585 2.964037 2.156645 3.187969 4.233811 3.498151 4.505654 5.309478 3.535293 5.404396 4.821015 3.041152 0.000000 4.284586 7.936149 2.641653 3.090780 3.603062 2.143198 1.095315 2.787682 3.487171 2.155808 4.292869 4.423874 2.801487 5.617893 5.719843 3.008662 6.209410 3.577398 2.376482 1.752982 0.000000 3.913091 6.553040 2.074228 2.705581 4.195207 2.176053 3.505290 1.091776 2.698783 4.757684 3.439902 3.375263 5.214883 4.512253 4.462015 3.246796 4.929307 3.868962 2.457472 3.765234 3.768580 0.000000 2.740327 6.876795 2.059953 3.311898 3.915394 2.191052 2.832868 1.089665 2.860828 4.250886 3.094684 4.073449 5.178543 4.372114 5.122491 2.644248 5.230250 4.137744 3.039444 2.580184 3.184381 1.769385 0.000000 3.543314 5.801569 5.037020 5.580554 6.565204 2.853416 2.163490 4.251528 2.738818 1.095620 3.031131 3.393064 2.162681 3.847536 4.145689 5.710370 4.325063 6.435145 3.297484 2.498218 3.061323 4.944950 4.422632 0.000000 4.488632 7.549862 5.017960 5.489193 5.995975 3.508838 2.143120 4.702309 4.052323 1.095036 4.464054 4.829274 2.156273 5.470632 5.778209 5.357814 6.043823 6.016464 3.841785 2.417277 2.478487 5.612994 4.864088 1.750681 0.000000 4.912196 4.861755 4.585983 4.544199 6.562374 2.662691 3.813723 3.673264 2.140799 3.908359 3.362187 1.084184 3.559487 3.850137 2.133160 5.870341 3.368166 5.811954 2.177386 4.610623 4.374928 3.477640 4.455157 3.801776 4.999813 0.000000 5.311538 6.371821 4.837145 4.742868 6.307285 2.894640 2.894867 4.358647 3.126333 2.187574 4.238548 2.963657 1.093109 5.006121 3.968360 5.806019 4.880077 5.676038 2.394495 3.889774 3.240625 4.774353 5.072276 2.509727 3.076699 2.571918 0.000000 5.947273 8.007483 4.689871 4.495236 5.579558 3.454283 2.804549 4.693604 4.274756 2.179541 5.327096 4.502193 1.094631 6.327744 5.639829 5.334993 6.448564 5.055076 2.996992 3.779094 2.589068 5.358758 5.367687 3.078415 2.544879 4.094865 1.766445 0.000000 5.986239 7.253653 6.002865 5.998548 7.155639 4.164472 3.514742 5.641497 4.411487 2.177896 5.210511 4.447086 1.093098 5.911273 5.241352 6.715624 5.912518 6.703789 3.910423 4.315144 3.775707 6.252786 6.178416 2.523725 2.466804 4.249909 1.760459 1.768389 0.000000 2.782126 2.861669 6.679436 7.575782 8.710123 4.753795 5.286809 5.257227 3.424359 5.388419 2.151664 3.847050 6.293518 1.081084 3.396759 7.478792 2.151385 8.694372 5.522364 5.032519 6.351405 5.288581 4.918279 4.497571 6.051994 4.931206 5.964306 7.203748 6.709852 0.000000 5.622500 2.874821 6.756128 6.889385 8.858319 4.665065 5.716033 5.576093 3.431572 5.516292 3.857635 2.155836 5.305084 3.395851 1.081976 8.017134 2.150504 8.190108 4.527010 6.275503 6.514640 5.215919 6.073637 4.947796 6.542603 2.465407 4.364320 6.107605 5.636336 4.291633 0.000000 4.686918 9.366205 2.137725 3.236895 2.148426 3.893598 3.747505 2.870917 5.094033 5.226488 5.448252 6.276116 6.109767 6.790406 7.479907 1.079334 7.688142 3.152009 4.435059 3.392867 3.361173 3.651403 2.541721 5.795605 5.434010 6.407124 6.326924 5.885979 7.109934 7.265197 8.386300 0.000000 7.668741 10.820428 3.131676 2.102571 2.152051 5.019157 5.224457 4.474271 6.433274 6.303036 7.522709 6.918965 6.162064 8.794765 8.273772 3.135528 9.113883 1.079272 4.553820 5.761734 4.356738 4.754658 5.189576 7.194477 6.696294 6.371844 6.146791 5.414591 7.135626 9.639784 8.786451 4.164808 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6357938 0.1686721 0.1632085 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= 502 RedAO= T EigKep= 2.71D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.30D-07 NBFU= 499 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= 511 510 510 511 511 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32465082536 -1589.32465082514 0.000000000223 -1589.32465082536 -0.000000000219 -1589.32465083 3 1.584226769709e+03 -6.794607274171e+03 2.093867926425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 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. PT955.700S Tue Jul 27 19:54:41 2021 GINC-BELVIS5 PAULAPLA 27-Jul-2021 0 Wavefunction penconazole CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3246508 RMSD=1.019e-09 Dipole=0.3772489,0.6973284,0.0336049 Quadrupole=-1.7653711,-6.5818902,8.3472613,-8.6410565,-0.9788433,1.0820067 PG=C01 [X(C13H15Cl2N3)] 0 0.5545566217 0.4768286584 -2.4599791928 0 3.8476694456 3.4003861715 0.6325286068 0 -1.4167276832 -2.8979523419 -0.0095202372 0 -1.8420266058 -3.2422060363 1.2317622088 0 -3.0638483281 -4.308320604 -0.3480568918 0 -0.8150466494 -0.5116107376 0.3027704318 0 -2.0782119573 -0.011727508 -0.4336143661 0 -0.3681737869 -1.9049000129 -0.1924257642 0 0.356292608 0.4593988128 0.3086729999 0 -2.5217950808 1.4064883176 -0.0500761248 0 1.0188450323 0.9554568768 -0.8228896371 0 0.8373215659 0.9092565768 1.5468855361 0 -2.8956658761 1.5655548332 1.427297666 0 2.0822954995 1.8514148809 -0.7363332875 0 1.8960808357 1.8007488759 1.6711523729 0 -2.1626294342 -3.5394556166 -0.9341504835 0 2.5108988844 2.2693560971 0.5165283054 0 -2.8260080696 -4.090049685 0.9739243253 0 -1.090322679 -0.6561501756 1.3501078558 0 -1.923047687 -0.0601877 -1.5134565086 0 -2.8879276949 -0.7124675282 -0.2033107561 0 0.5131419554 -2.2343061559 0.3614243183 0 -0.1215693981 -1.8889988763 -1.2537005162 0 -1.7319938992 2.1202527383 -0.3091836219 0 -3.3849393656 1.6703825233 -0.6701136609 0 0.3576560722 0.5436033101 2.4478149577 0 -2.0325362201 1.4199312523 2.0820411112 0 -3.6610235149 0.8395318426 1.7194205391 0 -3.2889378846 2.5658291213 1.6264232565 0 2.5652034709 2.213015759 -1.6334330089 0 2.2372286909 2.1268416973 2.6447815675 0 -2.0119253138 -3.4174000725 -1.9959194856 0 -3.3848218455 -4.567825708 1.764041279 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF45/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum penconazole CONF45 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 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 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 14.2400000 14.2400000 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 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 520 A 502 A 502 802 520 74 74 1527.2261376131 33 33 33 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 -0.0382104008 0.000000 5.381021 0.000000 4.613010 8.233782 0.000000 5.762273 8.766741 1.356529 0.000000 6.360088 10.399749 2.194710 2.263907 0.000000 3.238149 6.095357 2.480760 3.061677 4.460459 0.000000 3.358022 6.920639 2.991272 3.642150 4.409026 1.545229 0.000000 3.415532 6.826415 1.455703 2.447231 3.614874 1.544723 2.562519 0.000000 2.775797 4.576462 3.810073 4.403019 5.904219 1.521489 2.588390 2.523066 0.000000 4.016944 6.709073 4.444213 4.869862 5.748187 2.591639 1.534667 3.952675 3.051077 0.000000 1.767685 4.012252 4.630588 5.479649 6.678413 2.604334 3.267835 3.240825 1.401957 3.651959 0.000000 4.040039 4.012975 4.690200 4.951045 6.784766 2.509384 3.642928 3.521065 1.402473 3.752491 2.377166 0.000000 5.310394 7.033551 4.916767 4.925744 6.138614 3.147722 2.572750 4.588657 3.612497 1.532225 4.556200 3.792127 0.000000 2.682243 2.718389 5.943729 6.724483 8.035913 3.880492 4.568672 4.517802 2.451292 4.676169 1.393255 2.765992 5.435358 0.000000 4.540782 2.728787 5.989754 6.292687 8.123967 3.817026 4.848723 4.725633 2.454897 4.757699 2.775663 1.389666 4.803709 2.415208 0.000000 5.083482 9.313409 1.350125 2.209598 1.321686 3.537485 3.564061 2.538109 4.886759 5.037157 5.508030 5.911538 5.672293 6.864401 7.195729 0.000000 3.987484 1.754890 6.511840 7.059521 8.665515 4.340666 5.212106 5.120165 2.821609 5.137469 2.397206 2.390056 5.527728 1.388538 1.389515 7.595303 0.000000 6.638998 10.037985 2.091490 1.324213 1.360825 4.159283 4.378707 3.489441 5.591697 5.599380 6.593070 6.224254 5.674175 7.894139 7.581936 2.093794 8.314676 0.000000 4.301864 6.430721 2.642121 2.695691 4.485188 1.092513 2.138427 2.111939 2.102791 2.874736 3.430420 2.490990 2.863773 4.550453 3.880468 3.831596 4.714047 3.865978 0.000000 2.706070 7.062719 3.251322 4.203336 4.550408 2.174886 1.092009 2.750585 2.964037 2.156645 3.187969 4.233811 3.498151 4.505654 5.309478 3.535293 5.404396 4.821015 3.041152 0.000000 4.284586 7.936149 2.641653 3.090780 3.603062 2.143198 1.095315 2.787682 3.487171 2.155808 4.292869 4.423874 2.801487 5.617893 5.719843 3.008662 6.209410 3.577398 2.376482 1.752982 0.000000 3.913091 6.553040 2.074228 2.705581 4.195207 2.176053 3.505290 1.091776 2.698783 4.757684 3.439902 3.375263 5.214883 4.512253 4.462015 3.246796 4.929307 3.868962 2.457472 3.765234 3.768580 0.000000 2.740327 6.876795 2.059953 3.311898 3.915394 2.191052 2.832868 1.089665 2.860828 4.250886 3.094684 4.073449 5.178543 4.372114 5.122491 2.644248 5.230250 4.137744 3.039444 2.580184 3.184381 1.769385 0.000000 3.543314 5.801569 5.037020 5.580554 6.565204 2.853416 2.163490 4.251528 2.738818 1.095620 3.031131 3.393064 2.162681 3.847536 4.145689 5.710370 4.325063 6.435145 3.297484 2.498218 3.061323 4.944950 4.422632 0.000000 4.488632 7.549862 5.017960 5.489193 5.995975 3.508838 2.143120 4.702309 4.052323 1.095036 4.464054 4.829274 2.156273 5.470632 5.778209 5.357814 6.043823 6.016464 3.841785 2.417277 2.478487 5.612994 4.864088 1.750681 0.000000 4.912196 4.861755 4.585983 4.544199 6.562374 2.662691 3.813723 3.673264 2.140799 3.908359 3.362187 1.084184 3.559487 3.850137 2.133160 5.870341 3.368166 5.811954 2.177386 4.610623 4.374928 3.477640 4.455157 3.801776 4.999813 0.000000 5.311538 6.371821 4.837145 4.742868 6.307285 2.894640 2.894867 4.358647 3.126333 2.187574 4.238548 2.963657 1.093109 5.006121 3.968360 5.806019 4.880077 5.676038 2.394495 3.889774 3.240625 4.774353 5.072276 2.509727 3.076699 2.571918 0.000000 5.947273 8.007483 4.689871 4.495236 5.579558 3.454283 2.804549 4.693604 4.274756 2.179541 5.327096 4.502193 1.094631 6.327744 5.639829 5.334993 6.448564 5.055076 2.996992 3.779094 2.589068 5.358758 5.367687 3.078415 2.544879 4.094865 1.766445 0.000000 5.986239 7.253653 6.002865 5.998548 7.155639 4.164472 3.514742 5.641497 4.411487 2.177896 5.210511 4.447086 1.093098 5.911273 5.241352 6.715624 5.912518 6.703789 3.910423 4.315144 3.775707 6.252786 6.178416 2.523725 2.466804 4.249909 1.760459 1.768389 0.000000 2.782126 2.861669 6.679436 7.575782 8.710123 4.753795 5.286809 5.257227 3.424359 5.388419 2.151664 3.847050 6.293518 1.081084 3.396759 7.478792 2.151385 8.694372 5.522364 5.032519 6.351405 5.288581 4.918279 4.497571 6.051994 4.931206 5.964306 7.203748 6.709852 0.000000 5.622500 2.874821 6.756128 6.889385 8.858319 4.665065 5.716033 5.576093 3.431572 5.516292 3.857635 2.155836 5.305084 3.395851 1.081976 8.017134 2.150504 8.190108 4.527010 6.275503 6.514640 5.215919 6.073637 4.947796 6.542603 2.465407 4.364320 6.107605 5.636336 4.291633 0.000000 4.686918 9.366205 2.137725 3.236895 2.148426 3.893598 3.747505 2.870917 5.094033 5.226488 5.448252 6.276116 6.109767 6.790406 7.479907 1.079334 7.688142 3.152009 4.435059 3.392867 3.361173 3.651403 2.541721 5.795605 5.434010 6.407124 6.326924 5.885979 7.109934 7.265197 8.386300 0.000000 7.668741 10.820428 3.131676 2.102571 2.152051 5.019157 5.224457 4.474271 6.433274 6.303036 7.522709 6.918965 6.162064 8.794765 8.273772 3.135528 9.113883 1.079272 4.553820 5.761734 4.356738 4.754658 5.189576 7.194477 6.696294 6.371844 6.146791 5.414591 7.135626 9.639784 8.786451 4.164808 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6357938 0.1686721 0.1632085 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= 502 RedAO= T EigKep= 2.71D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 9.30D-07 NBFU= 499 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= 511 510 510 511 511 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32465082536 -1589.32465082521 0.000000000154 -1589.32465082529 -0.000000000085 -1589.32465083 3 1.584226769709e+03 -6.794607274171e+03 2.093867926425e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9504 250.45 0.0064 0.000 72 75 -0.10331 72 76 0.33331 73 76 -0.18365 74 75 0.57085 74 76 0.11110 -1589.14272647 2 Singlet-A 5.4782 226.32 0.1395 0.000 72 75 -0.26457 73 75 0.14271 74 75 -0.11665 74 76 0.61818 3 Singlet-A 5.6634 218.92 0.0009 0.000 73 77 -0.11574 74 77 0.66650 74 78 -0.15129 4 Singlet-A 5.7173 216.86 0.0034 0.000 72 75 0.24454 73 75 0.62852 74 75 0.16733 5 Singlet-A 5.7983 213.83 0.0209 0.000 72 75 0.17803 72 76 0.25660 73 76 0.61911 6 Singlet-A 6.0001 206.64 0.0088 0.000 71 75 0.14708 71 76 0.45108 71 77 0.18139 71 78 0.44751 71 79 0.10181 7 Singlet-A 6.0291 205.64 0.0018 0.000 72 77 0.59351 72 78 -0.13806 73 77 -0.29647 8 Singlet-A 6.0639 204.46 0.0063 0.000 71 75 0.67546 71 76 -0.14371 9 Singlet-A 6.1471 201.70 0.2986 0.000 70 75 0.11220 70 76 -0.12443 71 78 0.10573 72 75 0.50409 72 76 0.12653 73 75 -0.11270 73 76 -0.22572 74 75 -0.11326 74 76 0.24128 10 Singlet-A 6.1671 201.04 0.3705 0.000 70 75 0.15151 70 76 0.11551 71 75 -0.10848 71 76 -0.14370 72 76 0.40128 73 75 0.17964 74 75 -0.24306 74 78 -0.33798 PT26394S Tue Jul 27 20:22:12 2021 GINC-BELVIS5 PAULAPLA 27-Jul-2021 0 Electronic spectrum penconazole CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3246508 RMSD=1.019e-09 PG=C01 [X(C13H15Cl2N3)] 0 0.5545566217 0.4768286584 -2.4599791928 0 3.8476694456 3.4003861715 0.6325286068 0 -1.4167276832 -2.8979523419 -0.0095202372 0 -1.8420266058 -3.2422060363 1.2317622088 0 -3.0638483281 -4.308320604 -0.3480568918 0 -0.8150466494 -0.5116107376 0.3027704318 0 -2.0782119573 -0.011727508 -0.4336143661 0 -0.3681737869 -1.9049000129 -0.1924257642 0 0.356292608 0.4593988128 0.3086729999 0 -2.5217950808 1.4064883176 -0.0500761248 0 1.0188450323 0.9554568768 -0.8228896371 0 0.8373215659 0.9092565768 1.5468855361 0 -2.8956658761 1.5655548332 1.427297666 0 2.0822954995 1.8514148809 -0.7363332875 0 1.8960808357 1.8007488759 1.6711523729 0 -2.1626294342 -3.5394556166 -0.9341504835 0 2.5108988844 2.2693560971 0.5165283054 0 -2.8260080696 -4.090049685 0.9739243253 0 -1.090322679 -0.6561501756 1.3501078558 0 -1.923047687 -0.0601877 -1.5134565086 0 -2.8879276949 -0.7124675282 -0.2033107561 0 0.5131419554 -2.2343061559 0.3614243183 0 -0.1215693981 -1.8889988763 -1.2537005162 0 -1.7319938992 2.1202527383 -0.3091836219 0 -3.3849393656 1.6703825233 -0.6701136609 0 0.3576560722 0.5436033101 2.4478149577 0 -2.0325362201 1.4199312523 2.0820411112 0 -3.6610235149 0.8395318426 1.7194205391 0 -3.2889378846 2.5658291213 1.6264232565 0 2.5652034709 2.213015759 -1.6334330089 0 2.2372286909 2.1268416973 2.6447815675 0 -2.0119253138 -3.4174000725 -1.9959194856 0 -3.3848218455 -4.567825708 1.764041279 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/gas/CONF45/opt-b3 #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point penconazole CONF45 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 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 1 1 1 34.9688527 34.9688527 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 1.0078250 1.0078250 1.0078250 3 3 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 1 1 1 14.2400000 14.2400000 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 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 961 A 853 A 853 1243 961 74 74 1527.2261376131 33 33 33 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 -0.0382104008 0.000000 5.381021 0.000000 4.613010 8.233782 0.000000 5.762273 8.766741 1.356529 0.000000 6.360088 10.399749 2.194710 2.263907 0.000000 3.238149 6.095357 2.480760 3.061677 4.460459 0.000000 3.358022 6.920639 2.991272 3.642150 4.409026 1.545229 0.000000 3.415532 6.826415 1.455703 2.447231 3.614874 1.544723 2.562519 0.000000 2.775797 4.576462 3.810073 4.403019 5.904219 1.521489 2.588390 2.523066 0.000000 4.016944 6.709073 4.444213 4.869862 5.748187 2.591639 1.534667 3.952675 3.051077 0.000000 1.767685 4.012252 4.630588 5.479649 6.678413 2.604334 3.267835 3.240825 1.401957 3.651959 0.000000 4.040039 4.012975 4.690200 4.951045 6.784766 2.509384 3.642928 3.521065 1.402473 3.752491 2.377166 0.000000 5.310394 7.033551 4.916767 4.925744 6.138614 3.147722 2.572750 4.588657 3.612497 1.532225 4.556200 3.792127 0.000000 2.682243 2.718389 5.943729 6.724483 8.035913 3.880492 4.568672 4.517802 2.451292 4.676169 1.393255 2.765992 5.435358 0.000000 4.540782 2.728787 5.989754 6.292687 8.123967 3.817026 4.848723 4.725633 2.454897 4.757699 2.775663 1.389666 4.803709 2.415208 0.000000 5.083482 9.313409 1.350125 2.209598 1.321686 3.537485 3.564061 2.538109 4.886759 5.037157 5.508030 5.911538 5.672293 6.864401 7.195729 0.000000 3.987484 1.754890 6.511840 7.059521 8.665515 4.340666 5.212106 5.120165 2.821609 5.137469 2.397206 2.390056 5.527728 1.388538 1.389515 7.595303 0.000000 6.638998 10.037985 2.091490 1.324213 1.360825 4.159283 4.378707 3.489441 5.591697 5.599380 6.593070 6.224254 5.674175 7.894139 7.581936 2.093794 8.314676 0.000000 4.301864 6.430721 2.642121 2.695691 4.485188 1.092513 2.138427 2.111939 2.102791 2.874736 3.430420 2.490990 2.863773 4.550453 3.880468 3.831596 4.714047 3.865978 0.000000 2.706070 7.062719 3.251322 4.203336 4.550408 2.174886 1.092009 2.750585 2.964037 2.156645 3.187969 4.233811 3.498151 4.505654 5.309478 3.535293 5.404396 4.821015 3.041152 0.000000 4.284586 7.936149 2.641653 3.090780 3.603062 2.143198 1.095315 2.787682 3.487171 2.155808 4.292869 4.423874 2.801487 5.617893 5.719843 3.008662 6.209410 3.577398 2.376482 1.752982 0.000000 3.913091 6.553040 2.074228 2.705581 4.195207 2.176053 3.505290 1.091776 2.698783 4.757684 3.439902 3.375263 5.214883 4.512253 4.462015 3.246796 4.929307 3.868962 2.457472 3.765234 3.768580 0.000000 2.740327 6.876795 2.059953 3.311898 3.915394 2.191052 2.832868 1.089665 2.860828 4.250886 3.094684 4.073449 5.178543 4.372114 5.122491 2.644248 5.230250 4.137744 3.039444 2.580184 3.184381 1.769385 0.000000 3.543314 5.801569 5.037020 5.580554 6.565204 2.853416 2.163490 4.251528 2.738818 1.095620 3.031131 3.393064 2.162681 3.847536 4.145689 5.710370 4.325063 6.435145 3.297484 2.498218 3.061323 4.944950 4.422632 0.000000 4.488632 7.549862 5.017960 5.489193 5.995975 3.508838 2.143120 4.702309 4.052323 1.095036 4.464054 4.829274 2.156273 5.470632 5.778209 5.357814 6.043823 6.016464 3.841785 2.417277 2.478487 5.612994 4.864088 1.750681 0.000000 4.912196 4.861755 4.585983 4.544199 6.562374 2.662691 3.813723 3.673264 2.140799 3.908359 3.362187 1.084184 3.559487 3.850137 2.133160 5.870341 3.368166 5.811954 2.177386 4.610623 4.374928 3.477640 4.455157 3.801776 4.999813 0.000000 5.311538 6.371821 4.837145 4.742868 6.307285 2.894640 2.894867 4.358647 3.126333 2.187574 4.238548 2.963657 1.093109 5.006121 3.968360 5.806019 4.880077 5.676038 2.394495 3.889774 3.240625 4.774353 5.072276 2.509727 3.076699 2.571918 0.000000 5.947273 8.007483 4.689871 4.495236 5.579558 3.454283 2.804549 4.693604 4.274756 2.179541 5.327096 4.502193 1.094631 6.327744 5.639829 5.334993 6.448564 5.055076 2.996992 3.779094 2.589068 5.358758 5.367687 3.078415 2.544879 4.094865 1.766445 0.000000 5.986239 7.253653 6.002865 5.998548 7.155639 4.164472 3.514742 5.641497 4.411487 2.177896 5.210511 4.447086 1.093098 5.911273 5.241352 6.715624 5.912518 6.703789 3.910423 4.315144 3.775707 6.252786 6.178416 2.523725 2.466804 4.249909 1.760459 1.768389 0.000000 2.782126 2.861669 6.679436 7.575782 8.710123 4.753795 5.286809 5.257227 3.424359 5.388419 2.151664 3.847050 6.293518 1.081084 3.396759 7.478792 2.151385 8.694372 5.522364 5.032519 6.351405 5.288581 4.918279 4.497571 6.051994 4.931206 5.964306 7.203748 6.709852 0.000000 5.622500 2.874821 6.756128 6.889385 8.858319 4.665065 5.716033 5.576093 3.431572 5.516292 3.857635 2.155836 5.305084 3.395851 1.081976 8.017134 2.150504 8.190108 4.527010 6.275503 6.514640 5.215919 6.073637 4.947796 6.542603 2.465407 4.364320 6.107605 5.636336 4.291633 0.000000 4.686918 9.366205 2.137725 3.236895 2.148426 3.893598 3.747505 2.870917 5.094033 5.226488 5.448252 6.276116 6.109767 6.790406 7.479907 1.079334 7.688142 3.152009 4.435059 3.392867 3.361173 3.651403 2.541721 5.795605 5.434010 6.407124 6.326924 5.885979 7.109934 7.265197 8.386300 0.000000 7.668741 10.820428 3.131676 2.102571 2.152051 5.019157 5.224457 4.474271 6.433274 6.303036 7.522709 6.918965 6.162064 8.794765 8.273772 3.135528 9.113883 1.079272 4.553820 5.761734 4.356738 4.754658 5.189576 7.194477 6.696294 6.371844 6.146791 5.414591 7.135626 9.639784 8.786451 4.164808 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6357938 0.1686721 0.1632085 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= 853 RedAO= T EigKep= 1.12D-06 NBF= 853 NBsUse= 850 1.00D-06 EigRej= 5.62D-07 NBFU= 850 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= 941 941 941 941 941 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.32858029347 -1589.38004400110 -0.051463707631 -1589.37984274107 0.000201260028 -1589.38040838050 -0.000565639433 -1589.38043021243 -0.000021831926 -1589.38043451127 -0.000004298839 -1589.38043538130 -0.000000870034 -1589.38043540074 -0.000000019442 -1589.38043541229 -0.000000011549 -1589.38043541287 -0.000000000580 -1589.38043541280 0.000000000076 -1589.38043541267 0.000000000128 -1589.38043541 12 1.583991000932e+03 -6.794746957686e+03 2.094187594130e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829283964 LenY= 2828359482 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. PT20999.400S Tue Jul 27 20:44:06 2021 GINC-BELVIS5 PAULAPLA 27-Jul-2021 0 Single Point penconazole CONF45 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3804354 RMSD=7.251e-09 Dipole=0.3681179,0.6805747,0.0268936 Quadrupole=-1.7199166,-6.4183956,8.1383122,-8.531931,-0.9494553,1.0369064 PG=C01 [X(C13H15Cl2N3)] 0 0.5545566217 0.4768286584 -2.4599791928 0 3.8476694456 3.4003861715 0.6325286068 0 -1.4167276832 -2.8979523419 -0.0095202372 0 -1.8420266058 -3.2422060363 1.2317622088 0 -3.0638483281 -4.308320604 -0.3480568918 0 -0.8150466494 -0.5116107376 0.3027704318 0 -2.0782119573 -0.011727508 -0.4336143661 0 -0.3681737869 -1.9049000129 -0.1924257642 0 0.356292608 0.4593988128 0.3086729999 0 -2.5217950808 1.4064883176 -0.0500761248 0 1.0188450323 0.9554568768 -0.8228896371 0 0.8373215659 0.9092565768 1.5468855361 0 -2.8956658761 1.5655548332 1.427297666 0 2.0822954995 1.8514148809 -0.7363332875 0 1.8960808357 1.8007488759 1.6711523729 0 -2.1626294342 -3.5394556166 -0.9341504835 0 2.5108988844 2.2693560971 0.5165283054 0 -2.8260080696 -4.090049685 0.9739243253 0 -1.090322679 -0.6561501756 1.3501078558 0 -1.923047687 -0.0601877 -1.5134565086 0 -2.8879276949 -0.7124675282 -0.2033107561 0 0.5131419554 -2.2343061559 0.3614243183 0 -0.1215693981 -1.8889988763 -1.2537005162 0 -1.7319938992 2.1202527383 -0.3091836219 0 -3.3849393656 1.6703825233 -0.6701136609 0 0.3576560722 0.5436033101 2.4478149577 0 -2.0325362201 1.4199312523 2.0820411112 0 -3.6610235149 0.8395318426 1.7194205391 0 -3.2889378846 2.5658291213 1.6264232565 0 2.5652034709 2.213015759 -1.6334330089 0 2.2372286909 2.1268416973 2.6447815675 0 -2.0119253138 -3.4174000725 -1.9959194856 0 -3.3848218455 -4.567825708 1.764041279