Gaussian 16 GINC-CIBELES2-329 PAULAPLA Optimization imibenconazole_trans CONF58 water EM64L-G16RevC.01 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 105 105 660 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C17H13Cl3N4S)] C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 398.6326999999998 0 1 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2568386/Gau-18578.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2568386/" chk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CONF5 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization imibenconazole_trans CONF58 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7303 1.7325 1.7303 1.8209 1.7507 1.3353 1.435 1.3346 1.2635 1.3892 1.3067 1.308 1.3471 1.5155 1.0909 1.0906 1.4974 1.0899 1.0887 1.3894 1.3931 1.3885 1.0827 1.384 1.0832 1.3964 1.3947 1.384 1.0812 1.388 1.0813 1.0786 1.3852 1.382 1.0811 1.3829 1.0811 1.3854 1.081 1.0784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 103.3888 120.9734 109.9208 128.9592 125.1815 102.1142 102.0635 112.5934 108.8459 109.1281 109.1355 110.3657 106.5817 110.0285 106.883 108.5862 111.4539 111.5369 108.1932 121.632 110.2753 128.0925 120.8583 120.3062 118.8342 120.958 120.0092 119.0319 120.9773 119.9749 119.0471 122.384 119.7775 117.5559 119.0466 120.1572 120.7962 119.0588 120.2382 120.7028 110.359 122.9771 126.6448 119.6153 118.5169 121.8666 121.4794 118.9388 119.5815 119.5278 119.349 121.1231 118.8079 120.1895 121.0013 119.3222 119.8484 120.8287 119.2632 119.7844 120.9517 115.5339 121.4593 123.0056 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 139.6686 18.5061 -98.0002 -6.1726 173.6652 176.3328 0.3575 -62.2542 176.6015 60.6539 112.8779 -8.2664 -124.2141 -0.8581 -179.3622 -176.4195 5.0763 176.4727 -3.334 -74.2795 111.9782 0.2479 179.8603 0.9226 179.3586 -0.741 179.6533 144.7819 -35.3935 -94.2392 85.5853 22.5697 -157.6057 107.0212 -73.3849 -134.5947 44.9992 -13.5478 166.0461 179.0993 -0.547 -0.5005 179.8532 -179.0856 0.6189 0.5164 -179.779 0.2078 -179.737 179.8574 -0.0873 -0.2384 179.6076 -179.9457 -0.0996 5.7609 -174.6524 179.635 -0.7783 175.549 -4.6644 1.5086 -178.7048 -179.8058 0.0802 0.1386 -179.9755 179.8214 -0.0648 -0.0239 -179.9101 179.3678 -0.2265 -0.2232 -179.8176 -1.2235 179.0773 178.9912 -0.7081 -179.7478 0.5426 -0.1568 -179.8665 -179.5427 0.1655 0.1535 179.8617 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 685 A 660 A 1069 685 2642.8043385634 38 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= 660 RedAO= T EigKep= 1.09D-06 NBF= 660 NBsUse= 658 1.00D-06 EigRej= 6.92D-07 NBFU= 658 Berny optimization. local minimum Step number 21 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00178 0.00212 0.00486 0.01047 0.01345 0.01627 0.01719 0.01874 0.02183 0.02190 0.02232 0.02237 0.02247 0.02252 0.02265 0.02271 0.02274 0.02276 0.02282 0.02298 0.02300 0.02316 0.02318 0.02564 0.02660 0.02707 0.02846 0.03489 0.04602 0.05348 0.05615 0.06383 0.06752 0.07003 0.10210 0.10599 0.11465 0.13513 0.13788 0.15909 0.15958 0.15990 0.15999 0.16001 0.16004 0.16019 0.16026 0.16070 0.18332 0.21320 0.21925 0.22084 0.22429 0.23036 0.23322 0.23744 0.23986 0.24259 0.24468 0.24752 0.24880 0.24988 0.25012 0.25104 0.25136 0.26129 0.27269 0.28546 0.29328 0.30756 0.31511 0.32361 0.32626 0.32729 0.34788 0.34853 0.34942 0.35130 0.35620 0.35676 0.35833 0.35853 0.35857 0.35874 0.35893 0.36172 0.36222 0.40471 0.42100 0.43219 0.43277 0.43507 0.44325 0.47038 0.47359 0.47569 0.47820 0.47961 0.48116 0.48254 0.48884 0.49536 0.54157 0.55502 0.61290 0.63035 0.65640 0.96521 -1.92057180e-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 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32995 3.34076 3.33355 3.49214 3.33646 2.57149 2.74499 2.54189 2.40797 2.65594 2.49609 2.50395 2.57622 2.88764 2.06251 2.06145 2.84124 2.05767 2.05857 2.64299 2.64297 2.63218 2.04939 2.63226 2.04940 2.65175 2.64914 2.62883 2.04576 2.62860 2.04573 2.03765 2.62927 2.62236 2.04590 2.62279 2.04373 2.62931 2.04488 2.03831 1.78381 2.11817 1.91564 2.24884 2.14351 1.78820 1.79351 1.97289 1.88236 1.89619 1.90399 1.92698 1.87865 1.89578 1.87776 1.87560 1.94982 1.95300 1.90881 2.11584 1.94183 2.22540 2.10394 2.10290 2.07628 2.11061 2.08999 2.08258 2.11061 2.09001 2.08255 2.14217 2.08574 2.05169 2.07246 2.10579 2.10493 2.07248 2.10550 2.10521 1.92265 2.14224 2.21829 2.09603 2.05935 2.12779 2.12141 2.06923 2.09230 2.07969 2.07958 2.12392 2.06816 2.10055 2.11446 2.07660 2.09936 2.10722 2.07641 2.08689 2.11988 2.00466 2.12521 2.15329 -3.11435 1.05540 -0.99836 -0.10220 3.02365 3.11288 0.00347 -1.07164 3.10517 1.07362 2.03105 -0.07533 -2.10687 -0.01182 3.13332 -3.11812 0.02702 3.07978 -0.04332 -1.33056 1.90416 0.00595 3.14103 0.01428 -3.13106 -0.01282 3.13540 2.39192 -0.76665 -1.79724 1.32738 0.26385 -2.89472 1.55814 -1.57147 -2.65654 0.49702 -0.50960 2.64397 -3.13416 0.01145 -0.00436 3.14125 3.13373 -0.01211 0.00393 3.14128 0.00293 -3.13620 3.14052 0.00139 -0.00208 3.13686 -3.13944 -0.00051 0.05907 -3.08674 3.10925 -0.03656 3.09752 -0.06820 0.04427 -3.12144 -3.13964 -0.00103 -0.00050 3.13810 3.13922 0.00061 0.00028 -3.13832 -3.13928 0.00871 0.00645 -3.12875 -0.02180 3.11466 -3.13896 -0.00250 -3.12711 0.01770 0.00803 -3.13034 3.13462 -0.01022 -0.00182 3.13653 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 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-0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00027 -0.00026 -0.00027 -0.00001 0.00011 0.00001 -0.00002 -0.00005 -0.00008 -0.00006 -0.00000 -0.00003 -0.00001 0.00005 -0.00000 0.00001 -0.00005 0.00015 0.00001 0.00000 0.00002 -0.00001 0.00002 -0.00005 0.00000 0.00004 0.00001 0.00001 0.00013 0.00003 0.00016 0.00001 0.00014 0.00020 0.00020 0.00019 0.00019 0.00017 0.00017 -0.00002 -0.00002 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00000 -0.00001 0.00002 0.00001 0.00002 0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 3.32995 3.34077 3.33356 3.49211 3.33649 2.57149 2.74499 2.54189 2.40797 2.65596 2.49609 2.50396 2.57622 2.88765 2.06251 2.06145 2.84125 2.05767 2.05857 2.64298 2.64297 2.63219 2.04939 2.63225 2.04940 2.65173 2.64914 2.62883 2.04576 2.62860 2.04573 2.03765 2.62928 2.62236 2.04590 2.62278 2.04373 2.62932 2.04488 2.03831 1.78382 2.11817 1.91565 2.24884 2.14353 1.78819 1.79352 1.97291 1.88236 1.89618 1.90400 1.92697 1.87863 1.89579 1.87774 1.87563 1.94982 1.95298 1.90881 2.11583 1.94179 2.22544 2.10394 2.10290 2.07629 2.11061 2.08999 2.08258 2.11062 2.09001 2.08255 2.14218 2.08573 2.05170 2.07246 2.10579 2.10493 2.07247 2.10550 2.10521 1.92264 2.14225 2.21829 2.09604 2.05934 2.12779 2.12141 2.06922 2.09230 2.07969 2.07957 2.12392 2.06815 2.10055 2.11447 2.07659 2.09937 2.10721 2.07642 2.08688 2.11988 2.00466 2.12521 2.15330 -3.11462 1.05514 -0.99863 -0.10221 3.02376 3.11289 0.00345 -1.07169 3.10509 1.07356 2.03104 -0.07536 -2.10689 -0.01177 3.13332 -3.11811 0.02697 3.07993 -0.04331 -1.33056 1.90418 0.00594 3.14105 0.01423 -3.13105 -0.01278 3.13541 2.39192 -0.76651 -1.79721 1.32754 0.26386 -2.89458 1.55835 -1.57127 -2.65635 0.49721 -0.50942 2.64414 -3.13418 0.01143 -0.00438 3.14123 3.13375 -0.01208 0.00394 3.14129 0.00293 -3.13620 3.14052 0.00139 -0.00208 3.13685 -3.13944 -0.00052 0.05909 -3.08673 3.10924 -0.03658 3.09751 -0.06820 0.04429 -3.12143 -3.13962 -0.00101 -0.00048 3.13812 3.13919 0.00059 0.00026 -3.13834 -3.13928 0.00872 0.00645 -3.12873 -0.02180 3.11465 -3.13896 -0.00250 -3.12710 0.01771 0.00803 -3.13035 3.13460 -0.01023 -0.00183 3.13652 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.001118 0.000355 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.223985e-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 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7621 1.7679 1.764 1.848 1.7656 1.3608 1.4526 1.3451 1.2742 1.4055 1.3209 1.325 1.3633 1.5281 1.0914 1.0909 1.5035 1.0889 1.0893 1.3986 1.3986 1.3929 1.0845 1.3929 1.0845 1.4032 1.4019 1.3911 1.0826 1.391 1.0826 1.0783 1.3914 1.3877 1.0826 1.3879 1.0815 1.3914 1.0821 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 102.2049 121.3623 109.7582 128.8489 122.8143 102.456 102.7607 113.0385 107.8511 108.6435 109.0904 110.408 107.6385 108.6201 107.5877 107.4639 111.7164 111.8986 109.3667 121.2285 111.2585 127.5059 120.5467 120.4875 118.9624 120.9289 119.7477 119.323 120.9293 119.7488 119.3214 122.7372 119.5043 117.5533 118.7433 120.6529 120.6036 118.7441 120.6362 120.6195 110.1595 122.7414 127.0987 120.0937 117.9923 121.9136 121.5477 118.5579 119.88 119.1572 119.151 121.6915 118.4967 120.3525 121.1498 118.9802 120.2844 120.7347 118.9697 119.5699 121.4602 114.8588 121.7655 123.3746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -178.4392 60.4699 -57.202 -5.8556 173.2423 178.3547 0.199 -61.4006 177.913 61.514 116.3705 -4.3159 -120.7149 -0.6773 179.526 -178.6552 1.5482 176.4582 -2.482 -76.2355 109.1005 0.3407 179.9678 0.8181 -179.3963 -0.7343 179.6454 137.0466 -43.9257 -102.9745 76.0531 15.1172 -165.8552 89.2751 -90.0387 -152.2087 28.4774 -29.1977 151.4884 -179.5742 0.6562 -0.25 179.9804 179.5496 -0.6936 0.225 179.9818 0.168 -179.6911 179.9386 0.0794 -0.1189 179.7286 -179.8768 -0.0292 3.3847 -176.857 178.1468 -2.0948 177.4746 -3.9074 2.5365 -178.8455 -179.8881 -0.0591 -0.0288 179.8002 179.8638 0.0348 0.0162 -179.8128 -179.8674 0.4993 0.3694 -179.2639 -1.2493 178.4567 -179.8493 -0.1433 -179.1705 1.0142 0.4598 -179.3555 179.6003 -0.5855 -0.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0487581508 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.954663 0.000000 5.363959 13.883170 0.000000 4.535489 6.858716 8.465104 0.000000 3.926573 10.117447 5.945881 3.892877 0.000000 3.016645 8.456058 5.905098 2.642274 2.949159 0.000000 5.020775 9.761431 6.175502 4.274869 1.335343 3.348517 0.000000 4.928653 11.915158 4.809329 5.999250 2.169506 4.478499 2.244938 0.000000 3.483423 9.295187 6.808153 2.683371 1.434979 2.501164 2.411348 3.567461 0.000000 4.966966 6.004994 8.688251 1.820914 5.216455 2.922881 5.475462 7.135249 4.176262 0.000000 3.289679 8.234095 6.766197 1.750697 2.454972 1.263503 3.015123 4.426337 1.515496 2.803037 0.000000 6.457064 4.507715 9.904505 2.724999 6.258335 4.185142 6.284690 8.176806 5.275806 1.497402 4.004464 0.000000 7.349009 3.985650 11.130207 3.684248 7.458337 5.407297 7.570027 9.449142 6.353290 2.511339 5.156537 1.389387 0.000000 7.173387 3.982715 9.977598 3.342431 6.322741 4.497652 6.052359 8.089659 5.578964 2.507654 4.381242 1.393118 2.395443 0.000000 2.707684 9.706081 4.519203 3.972714 2.869465 1.389191 3.293210 3.737228 3.000182 4.263597 2.355616 5.516418 6.747090 5.731913 0.000000 8.705952 2.698270 12.279717 4.841429 8.532957 6.600049 8.498798 10.496463 7.489698 3.791727 6.341837 2.417221 1.388469 2.775677 7.929409 0.000000 8.552936 2.699120 11.233185 4.581271 7.548889 5.868064 7.165725 9.277943 6.836290 3.785824 5.720438 2.416788 2.775705 1.383971 7.074748 2.414109 0.000000 3.867980 11.406268 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5.483702 9.317754 7.376827 9.705621 11.459680 7.987235 4.675882 6.996127 3.411225 2.156308 3.874480 8.676843 1.082571 3.408766 10.446812 9.143495 9.708671 2.154194 10.491562 10.990208 11.329041 10.984984 8.143975 7.781549 5.499579 4.757847 2.475976 4.958962 0.000000 9.611146 2.869613 13.140966 5.491476 9.027938 7.353281 8.787413 10.941028 8.113813 4.675010 7.029637 3.411123 3.874488 2.156156 8.708341 3.408878 1.082555 10.335697 9.731607 9.218541 2.154235 11.043217 10.585645 11.411632 10.017006 8.790403 7.801778 4.750165 5.499247 4.958969 2.475710 4.300259 0.000000 3.742201 12.326888 4.880204 5.493887 2.130941 4.158408 3.238773 2.154538 2.848437 6.705144 3.928901 8.046554 8.674108 8.882791 3.475166 9.976797 10.160120 1.078279 3.174616 3.930126 10.635898 3.364057 4.080681 3.801757 3.158660 2.513984 3.579174 6.774033 6.572865 8.284623 8.669889 10.575684 10.879886 0.000000 4.888988 10.737931 4.876537 4.810743 3.545814 2.626776 3.238299 3.948139 4.093654 4.931066 3.463667 6.330903 7.446179 6.757136 2.142060 8.725115 8.140069 3.943235 3.378596 1.082642 9.008471 3.870904 2.143533 3.378455 3.472674 4.717904 4.909084 4.252489 5.025681 7.450000 6.169817 9.602066 8.644736 4.609141 0.000000 2.834188 13.075972 2.869071 6.873751 4.986516 4.613416 5.928571 4.967094 5.200147 7.203572 5.256712 8.639149 9.097620 9.697467 3.419571 10.479953 11.008986 4.328323 2.150868 3.869747 11.341035 1.081496 3.407320 2.156119 5.851800 4.681449 6.248219 7.194454 6.586644 8.490937 9.601182 10.966336 11.848009 3.731717 4.952366 0.000000 5.622124 13.126198 2.879030 7.035555 4.764561 4.571425 4.630257 4.017256 5.673960 7.205226 5.445065 8.658846 9.670091 9.180963 3.412395 10.998050 10.567008 4.410924 3.860324 2.147365 11.382467 3.404601 1.082106 2.155410 4.139267 5.993981 6.609737 6.595353 7.086891 9.525321 8.619979 11.809136 11.090428 4.833863 2.472754 4.302134 0.000000 6.873730 12.569027 6.187424 6.253741 3.131406 5.155017 2.099576 2.154019 4.475022 7.306317 5.041100 8.519379 9.634898 8.741625 4.770302 10.800859 10.005237 3.141479 5.590556 4.106465 10.947723 5.810537 4.372036 5.239635 1.078626 5.196605 4.781519 6.854793 7.688539 9.710100 8.065045 11.685189 10.355588 4.171341 3.810112 6.674781 4.305244 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3925574 0.0613306 0.0580334 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= 655 655 655 655 655 MxSgAt= 38 MxSgA2= 38. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2584.7655616068 38 38 38 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 -0.0448967284 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2615.6559398577 38 38 38 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 -0.0498386168 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2611.0403260858 38 38 38 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 -0.0476836380 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2603.1480206874 38 38 38 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 -0.0476663914 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2597.2805815233 38 38 38 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 -0.0478039875 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2598.9352499449 38 38 38 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 -0.0483056665 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2592.5302908113 38 38 38 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 -0.0472942055 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.2349469788 38 38 38 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 -0.0477137665 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.5908532428 38 38 38 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 -0.0477114408 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2597.6757278887 38 38 38 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 -0.0478273862 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.6574147679 38 38 38 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 -0.0477670415 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2597.6814963541 38 38 38 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 -0.0478488508 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2597.1535268772 38 38 38 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 -0.0477995522 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2597.0398120679 38 38 38 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 -0.0477895051 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.9284686666 38 38 38 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 -0.0477803145 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.8285505849 38 38 38 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 -0.0477727903 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.6986423576 38 38 38 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 -0.0477645125 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.7601111251 38 38 38 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 -0.0477716288 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.7470732970 38 38 38 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 -0.0477720228 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.7556568664 38 38 38 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 -0.0477728725 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 660 RedAO= T EigKep= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.92D-07 NBFU= 657 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= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.19936955088 -2653.41768476317 -0.218315212287 -2653.73855814382 -0.320873380654 -2653.77107419888 -0.032516055057 -2653.79108538058 -0.020011181705 -2653.79156259106 -0.000477210474 -2653.79166088903 -0.000098297976 -2653.79166881896 -0.000007929925 -2653.79166964972 -0.000000830765 -2653.79166981972 -0.000000169994 -2653.79166982938 -0.000000009665 -2653.79166983100 -0.000000001622 -2653.79166983125 -0.000000000241 -2653.79166983125 -0.000000000006 -2653.79166983111 0.000000000143 -2653.79166983 15 2.647019915784e+03 -1.154702499864e+04 3.603452954494e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. -5.41523250e-01 -5.58491213e-01 -1.32644802e+00 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 17 17 17 16 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003318881 0.011899562 -0.008431170 -0.013378671 -0.004476336 0.006288432 0.013975588 -0.005397554 -0.002394906 -0.004850703 0.008441664 0.004321911 -0.002406932 0.009278271 -0.006791867 -0.003603259 -0.008018043 -0.004004550 -0.013095343 -0.007443000 0.010541445 0.014669593 -0.003657058 0.003278920 -0.003703653 0.007820549 -0.002224659 -0.001576941 -0.004181100 -0.005818234 -0.000915410 0.005341085 0.002576133 0.001877654 0.000053764 -0.001870814 -0.000844473 0.003009658 -0.003745656 0.003472496 -0.002713283 0.002161802 0.001040039 -0.001907848 0.000386758 -0.003842613 0.002394437 -0.002622713 0.000915737 -0.003097256 0.004034214 0.005267778 0.012357383 -0.011748370 0.003113231 -0.004777908 0.001464216 -0.001919131 -0.004110545 0.002368907 0.006730661 0.002234634 -0.003034727 0.003147342 0.002433379 -0.003519052 -0.000040998 -0.004638280 0.003191499 -0.006836390 0.002823192 0.000915094 0.005687943 -0.012948002 0.012999515 0.001196788 -0.000432109 -0.000707344 -0.000437793 -0.000469494 0.001151975 0.000697897 0.000083068 0.001177137 -0.000165876 0.000972562 -0.000475786 0.000493072 0.000748508 -0.000991821 0.001145454 -0.000128700 0.000059649 -0.001314538 0.000059167 -0.000018670 -0.000699483 -0.000726823 0.000888057 -0.000864810 -0.000135046 -0.000531743 -0.000963713 0.000179275 0.000751654 0.000414622 0.000264651 -0.000288859 0.000908260 -0.000742632 0.000290629 0.000025452 -0.000393793 0.000372997 0.014669593 0.004990903 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -2653.79843342512 -2653.79843874499 -0.000005319875 -2653.79843877326 -0.000000028272 -2653.79843879165 -0.000000018383 -2653.79843879370 -0.000000002049 -2653.79843879425 -0.000000000553 -2653.79843879428 -0.000000000028 -2653.79843879420 0.000000000075 -2653.79843879 8 2.646212039984e+03 -1.145405317281e+04 3.557329294790e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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) PT218842.700S Sat Jul 24 20:14:40 2021 -5.88209478e-01 -3.00057932e-01 -6.47866544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -2653.7984388 7.488E-9 3.243E-6 -24.7639508,18.4879023,6.2760485,2.5049243,1.7815852,-7.6914484 C01 [X(C17H13Cl3N4S1)] -0.6253385 0.5862202 -0.3479279 0.000001299 0.000002317 0.000000995 -0.000001580 -0.000004459 -0.000003905 0.000002746 0.000003159 0.000002121 -0.000004747 -0.000006233 0.000000274 0.000002476 -0.000005872 0.000001600 -0.000008814 -0.000005187 0.000003880 -0.000002609 0.000002146 0.000000121 -0.000003719 -0.000003969 0.000001617 -0.000001155 -0.000000836 0.000001702 0.000005040 0.000004911 0.000002039 0.000004014 0.000007225 -0.000009407 -0.000002656 -0.000002250 -0.000002773 0.000002044 -0.000002253 -0.000001834 -0.000000227 -0.000002189 -0.000002168 0.000011483 0.000003525 -0.000002627 -0.000001872 -0.000002344 -0.000002235 0.000000104 -0.000003704 -0.000002023 -0.000002814 0.000008592 0.000006073 -0.000006370 0.000000120 0.000005910 0.000001353 0.000000598 -0.000000826 0.000002042 -0.000002389 -0.000003950 0.000005131 0.000001017 0.000000437 0.000000147 0.000000426 0.000003015 -0.000000519 0.000005534 0.000000130 0.000002023 0.000003366 0.000001825 -0.000002099 0.000001454 0.000003536 -0.000001700 -0.000000085 0.000001856 0.000000345 -0.000001393 -0.000001926 0.000000101 -0.000000725 -0.000001375 0.000000750 -0.000000668 -0.000001156 0.000000410 -0.000002135 -0.000002233 -0.000000180 -0.000001799 -0.000002095 -0.000000477 -0.000003163 -0.000003235 -0.000000880 0.000000796 0.000002200 0.000000244 0.000000710 -0.000000099 0.000000882 0.000003745 0.000002408 0.000001473 0.000002142 0.000000522 -0.000001688 -0.000000130 0.000001603 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-329 PAULAPLA Optimization imibenconazole_trans CONF58 water EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization imibenconazole_trans CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CONF58/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7621 1.7679 1.764 1.848 1.7656 1.3608 1.4526 1.3451 1.2742 1.4055 1.3209 1.325 1.3633 1.5281 1.0914 1.0909 1.5035 1.0889 1.0893 1.3986 1.3986 1.3929 1.0845 1.3929 1.0845 1.4032 1.4019 1.3911 1.0826 1.391 1.0826 1.0783 1.3914 1.3877 1.0826 1.3879 1.0815 1.3914 1.0821 1.0786 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 102.2049 121.3623 109.7582 128.8489 122.8143 102.456 102.7607 113.0385 107.8511 108.6435 109.0904 110.408 107.6385 108.6201 107.5877 107.4639 111.7164 111.8986 109.3667 121.2285 111.2585 127.5059 120.5467 120.4875 118.9624 120.9289 119.7477 119.323 120.9293 119.7488 119.3214 122.7372 119.5043 117.5533 118.7433 120.6529 120.6036 118.7441 120.6362 120.6195 110.1595 122.7414 127.0987 120.0937 117.9923 121.9136 121.5477 118.5579 119.88 119.1572 119.151 121.6915 118.4967 120.3525 121.1498 118.9802 120.2844 120.7347 118.9697 119.5699 121.4602 114.8588 121.7655 123.3746 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 22 -178.4392 60.4699 -57.202 -5.8556 173.2423 178.3547 0.199 -61.4006 177.913 61.514 116.3705 -4.3159 -120.7149 -0.6773 179.526 -178.6552 1.5482 176.4582 -2.482 -76.2355 109.1005 0.3407 179.9678 0.8181 -179.3963 -0.7343 179.6454 137.0466 -43.9257 -102.9745 76.0531 15.1172 -165.8552 89.2751 -90.0387 -152.2087 28.4774 -29.1977 151.4884 -179.5742 0.6562 -0.25 179.9804 179.5496 -0.6936 0.225 179.9818 0.168 -179.6911 179.9386 0.0794 -0.1189 179.7286 -179.8768 -0.0292 3.3847 -176.857 178.1468 -2.0948 177.4746 -3.9074 2.5365 -178.8455 -179.8881 -0.0591 -0.0288 179.8002 179.8638 0.0348 0.0162 -179.8128 -179.8674 0.4993 0.3694 -179.2639 -1.2493 178.4567 -179.8493 -0.1433 -179.1705 1.0142 0.4598 -179.3555 179.6003 -0.5855 -0.1043 179.71 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00174 0.00296 0.00401 0.00758 0.00918 0.01346 0.01585 0.01682 0.01696 0.01719 0.01727 0.01817 0.01995 0.02005 0.02223 0.02283 0.02422 0.02465 0.02593 0.02651 0.02678 0.02714 0.02907 0.02919 0.02973 0.03091 0.03408 0.03713 0.04840 0.05083 0.05411 0.05834 0.06302 0.07267 0.08392 0.09141 0.09494 0.11094 0.11146 0.11205 0.11466 0.11641 0.11811 0.11941 0.12185 0.12454 0.12543 0.13719 0.14561 0.15133 0.15268 0.15507 0.16323 0.17341 0.17580 0.17749 0.17912 0.18284 0.18956 0.19149 0.19431 0.19586 0.20367 0.21274 0.22553 0.22832 0.24210 0.24716 0.25061 0.25202 0.25306 0.26586 0.29226 0.30135 0.32237 0.32524 0.33877 0.33933 0.34105 0.34647 0.34790 0.35548 0.35796 0.35849 0.36084 0.36227 0.36258 0.36412 0.36772 0.37142 0.37277 0.37504 0.39959 0.41126 0.41828 0.42024 0.42351 0.44128 0.46250 0.46317 0.46323 0.47016 0.48829 0.50326 0.50672 0.54960 0.67051 0.94264 Angle between quadratic step and forces= 68.36 degrees. 1 2 0.00026046 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 3.32995 3.34076 3.33355 3.49214 3.33646 2.57149 2.74499 2.54189 2.40797 2.65594 2.49609 2.50395 2.57622 2.88764 2.06251 2.06145 2.84124 2.05767 2.05857 2.64299 2.64297 2.63218 2.04939 2.63226 2.04940 2.65175 2.64914 2.62883 2.04576 2.62860 2.04573 2.03765 2.62927 2.62236 2.04590 2.62279 2.04373 2.62931 2.04488 2.03831 1.78381 2.11817 1.91564 2.24884 2.14351 1.78820 1.79351 1.97289 1.88236 1.89619 1.90399 1.92698 1.87865 1.89578 1.87776 1.87560 1.94982 1.95300 1.90881 2.11584 1.94183 2.22540 2.10394 2.10290 2.07628 2.11061 2.08999 2.08258 2.11061 2.09001 2.08255 2.14217 2.08574 2.05169 2.07246 2.10579 2.10493 2.07248 2.10550 2.10521 1.92265 2.14224 2.21829 2.09603 2.05935 2.12779 2.12141 2.06923 2.09230 2.07969 2.07958 2.12392 2.06816 2.10055 2.11446 2.07660 2.09936 2.10722 2.07641 2.08689 2.11988 2.00466 2.12521 2.15329 -3.11435 1.05540 -0.99836 -0.10220 3.02365 3.11288 0.00347 -1.07164 3.10517 1.07362 2.03105 -0.07533 -2.10687 -0.01182 3.13332 -3.11812 0.02702 3.07978 -0.04332 -1.33056 1.90416 0.00595 3.14103 0.01428 -3.13106 -0.01282 3.13540 2.39192 -0.76665 -1.79724 1.32738 0.26385 -2.89472 1.55814 -1.57147 -2.65654 0.49702 -0.50960 2.64397 -3.13416 0.01145 -0.00436 3.14125 3.13373 -0.01211 0.00393 3.14128 0.00293 -3.13620 3.14052 0.00139 -0.00208 3.13686 -3.13944 -0.00051 0.05907 -3.08674 3.10925 -0.03656 3.09752 -0.06820 0.04427 -3.12144 -3.13964 -0.00103 -0.00050 3.13810 3.13922 0.00061 0.00028 -3.13832 -3.13928 0.00871 0.00645 -3.12875 -0.02180 3.11466 -3.13896 -0.00250 -3.12711 0.01770 0.00803 -3.13034 3.13462 -0.01022 -0.00182 3.13653 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 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0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 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 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00017 -0.00017 -0.00017 -0.00003 0.00011 0.00004 -0.00003 -0.00005 -0.00009 -0.00007 0.00004 0.00000 0.00002 0.00005 -0.00001 -0.00003 -0.00009 0.00011 -0.00005 0.00006 0.00009 0.00000 0.00002 -0.00005 0.00002 0.00003 0.00001 0.00002 0.00016 0.00005 0.00019 0.00003 0.00018 0.00018 0.00018 0.00018 0.00018 0.00015 0.00014 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00002 0.00003 0.00003 0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00004 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00003 0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 0.00002 -0.00002 -0.00002 0.00001 0.00000 0.00003 -0.00001 -0.00002 -0.00001 -0.00001 -0.00003 0.00004 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00000 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 0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00017 -0.00017 -0.00017 -0.00003 0.00011 0.00004 -0.00003 -0.00005 -0.00009 -0.00007 0.00004 0.00000 0.00002 0.00005 -0.00001 -0.00003 -0.00009 0.00011 -0.00005 0.00006 0.00009 0.00000 0.00002 -0.00005 0.00002 0.00003 0.00001 0.00002 0.00016 0.00005 0.00019 0.00003 0.00018 0.00018 0.00018 0.00018 0.00018 0.00015 0.00014 -0.00003 -0.00003 -0.00003 -0.00003 0.00002 0.00002 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00002 -0.00000 0.00000 0.00002 0.00003 0.00003 0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 3.32994 3.34077 3.33356 3.49209 3.33649 2.57149 2.74500 2.54189 2.40797 2.65596 2.49609 2.50396 2.57621 2.88764 2.06251 2.06145 2.84125 2.05767 2.05857 2.64299 2.64297 2.63219 2.04939 2.63225 2.04940 2.65173 2.64914 2.62883 2.04576 2.62860 2.04573 2.03765 2.62929 2.62236 2.04590 2.62278 2.04373 2.62932 2.04488 2.03831 1.78382 2.11817 1.91565 2.24883 2.14351 1.78819 1.79352 1.97291 1.88237 1.89618 1.90401 1.92697 1.87863 1.89579 1.87776 1.87563 1.94981 1.95298 1.90880 2.11582 1.94180 2.22544 2.10393 2.10290 2.07629 2.11061 2.08999 2.08258 2.11061 2.09001 2.08255 2.14218 2.08572 2.05170 2.07246 2.10579 2.10493 2.07247 2.10550 2.10520 1.92264 2.14225 2.21829 2.09605 2.05934 2.12779 2.12141 2.06922 2.09231 2.07969 2.07957 2.12392 2.06816 2.10054 2.11447 2.07659 2.09937 2.10721 2.07642 2.08688 2.11988 2.00466 2.12521 2.15330 -3.11452 1.05523 -0.99853 -0.10223 3.02375 3.11292 0.00344 -1.07169 3.10508 1.07356 2.03109 -0.07532 -2.10685 -0.01177 3.13331 -3.11815 0.02693 3.07988 -0.04337 -1.33050 1.90425 0.00595 3.14105 0.01423 -3.13104 -0.01279 3.13541 2.39193 -0.76649 -1.79719 1.32757 0.26388 -2.89454 1.55832 -1.57130 -2.65636 0.49720 -0.50945 2.64412 -3.13419 0.01143 -0.00439 3.14123 3.13376 -0.01208 0.00395 3.14130 0.00294 -3.13620 3.14052 0.00139 -0.00207 3.13686 -3.13944 -0.00051 0.05908 -3.08673 3.10923 -0.03658 3.09751 -0.06820 0.04429 -3.12142 -3.13961 -0.00101 -0.00047 3.13813 3.13918 0.00058 0.00025 -3.13835 -3.13927 0.00873 0.00645 -3.12873 -0.02181 3.11466 -3.13897 -0.00251 -3.12710 0.01771 0.00803 -3.13034 3.13460 -0.01023 -0.00184 3.13651 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000847 0.000260 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.530154e-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 R35 R36 R37 R38 R39 R40 1 2 3 4 4 5 5 5 6 6 7 8 8 9 9 9 10 10 10 12 12 13 13 14 14 15 15 16 16 17 17 18 19 20 20 22 22 23 23 25 19 21 24 10 11 7 9 18 11 15 25 18 25 11 26 27 12 28 29 13 14 16 30 17 31 19 20 21 32 21 33 34 22 23 35 24 36 24 37 38 1.7621 1.7679 1.764 1.848 1.7656 1.3608 1.4526 1.3451 1.2742 1.4055 1.3209 1.325 1.3633 1.5281 1.0914 1.0909 1.5035 1.0889 1.0893 1.3986 1.3986 1.3929 1.0845 1.3929 1.0845 1.4032 1.4019 1.3911 1.0826 1.391 1.0826 1.0783 1.3914 1.3877 1.0826 1.3879 1.0815 1.3914 1.0821 1.0786 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 10 7 7 9 11 5 18 5 5 5 11 11 26 4 4 4 12 12 28 4 4 6 10 10 13 12 12 16 12 12 17 6 6 19 13 13 21 14 14 21 5 5 8 1 1 15 15 15 23 2 2 16 19 19 24 20 20 24 3 3 22 7 7 8 4 5 5 5 6 7 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 11 9 18 18 15 25 25 11 26 27 26 27 27 12 28 29 28 29 29 6 9 9 13 14 14 16 30 30 17 31 31 19 20 20 21 32 32 21 33 33 8 34 34 15 22 22 23 35 35 16 17 17 24 36 36 24 37 37 22 23 23 8 38 38 102.2049 121.3623 109.7582 128.8489 122.8143 102.456 102.7607 113.0385 107.8511 108.6435 109.0904 110.408 107.6385 108.6201 107.5877 107.4639 111.7164 111.8986 109.3667 121.2285 111.2585 127.5059 120.5467 120.4875 118.9624 120.9289 119.7477 119.323 120.9293 119.7488 119.3214 122.7372 119.5043 117.5533 118.7433 120.6529 120.6036 118.7441 120.6362 120.6195 110.1595 122.7414 127.0987 120.0937 117.9923 121.9136 121.5477 118.5579 119.88 119.1572 119.151 121.6915 118.4967 120.3525 121.1498 118.9802 120.2844 120.7347 118.9697 119.5699 121.4602 114.8588 121.7655 123.3746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 11 10 10 9 18 7 7 7 18 18 18 7 7 9 9 15 15 11 11 5 5 25 25 18 18 5 5 26 26 27 27 4 4 28 28 29 29 10 10 14 14 10 10 13 13 12 12 30 30 12 12 31 31 6 6 20 20 6 6 19 19 13 13 32 32 14 14 33 33 1 1 15 15 15 15 35 35 19 19 36 36 20 20 37 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 10 10 10 11 11 7 7 9 9 9 9 9 9 18 18 18 18 11 11 15 15 25 25 18 18 25 25 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 12 28 29 6 9 25 25 11 26 27 11 26 27 8 34 8 34 4 9 19 20 8 38 5 34 7 38 4 6 4 6 4 6 13 14 13 14 13 14 16 30 16 30 17 31 17 31 21 32 21 32 21 33 21 33 1 22 1 22 23 35 23 35 2 17 2 17 2 16 2 16 24 36 24 36 24 37 24 37 3 23 3 23 3 22 3 -178.4392 60.4699 -57.202 -5.8556 173.2423 178.3547 0.199 -61.4006 177.913 61.514 116.3705 -4.3159 -120.7149 -0.6773 179.526 -178.6552 1.5482 176.4582 -2.482 -76.2355 109.1005 0.3407 179.9678 0.8181 -179.3963 -0.7343 179.6454 137.0466 -43.9257 -102.9745 76.0531 15.1172 -165.8552 89.2751 -90.0387 -152.2087 28.4774 -29.1977 151.4884 -179.5742 0.6562 -0.25 179.9804 179.5496 -0.6936 0.225 179.9818 0.168 -179.6911 179.9386 0.0794 -0.1189 179.7286 -179.8768 -0.0292 3.3847 -176.857 178.1468 -2.0948 177.4746 -3.9074 2.5365 -178.8455 -179.8881 -0.0591 -0.0288 179.8002 179.8638 0.0348 0.0162 -179.8128 -179.8674 0.4993 0.3694 -179.2639 -1.2493 178.4567 -179.8493 -0.1433 -179.1705 1.0142 0.4598 -179.3555 179.6003 -0.5855 -0.1043 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 685 A 660 A 660 1069 685 105 105 2596.7556568664 38 38 38 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 -0.0477728725 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 10.521381 0.000000 5.418273 14.809518 0.000000 4.599111 6.861566 8.504837 0.000000 4.186394 10.717526 5.930961 3.899172 0.000000 3.067061 8.941805 5.963560 2.659656 3.018725 0.000000 5.331848 10.770233 6.352803 4.231005 1.360776 3.479279 0.000000 5.377195 12.806628 4.940961 6.029294 2.189417 4.623837 2.262126 0.000000 3.574643 9.544470 6.715159 2.721892 1.452589 2.515894 2.453408 3.605620 0.000000 4.972212 6.052126 8.768888 1.847959 5.237194 2.910133 5.466065 7.194042 4.212449 0.000000 3.365194 8.533431 6.773936 1.765579 2.486435 1.274244 3.061750 4.504199 1.528075 2.812784 0.000000 6.264864 4.548631 10.267802 2.729430 6.508232 4.404026 6.669398 8.535394 5.401031 1.503519 4.149781 0.000000 6.514369 4.023101 11.008092 3.511247 7.339969 5.260316 7.688453 9.436459 6.080883 2.520749 4.948334 1.398610 0.000000 7.471091 4.022999 11.077097 3.518495 7.134534 5.242009 7.042931 9.085320 6.174500 2.519995 4.975215 1.398598 2.409690 0.000000 2.748437 10.322248 4.559416 3.993034 2.931912 1.405460 3.487570 3.926335 2.966863 4.273732 2.353733 5.775908 6.584724 6.608150 0.000000 7.865614 2.730731 12.395748 4.698082 8.584792 6.619926 8.869018 10.704927 7.317305 3.805937 6.254408 2.428746 1.392889 2.791924 7.960877 0.000000 8.680951 2.730544 12.457642 4.703388 8.408204 6.605274 8.310761 10.394000 7.395760 3.805473 6.275782 2.428776 2.791946 1.392930 7.980451 2.429650 0.000000 4.240121 11.982894 5.066661 5.127287 1.345111 3.832231 2.213271 1.325036 2.523998 6.366241 3.572209 7.703304 8.476346 8.400044 3.251308 9.760128 9.693252 0.000000 1.762131 11.078212 4.012057 4.793816 3.490716 2.465259 4.385192 4.242809 3.447311 5.119618 3.176280 6.584130 7.166409 7.588163 1.403245 8.558314 8.917372 3.396759 0.000000 4.033950 11.108857 4.020252 4.926433 3.327351 2.425121 3.417961 3.654932 3.851604 5.119798 3.354780 6.596861 7.570788 7.219450 1.401865 8.911138 8.612189 3.470544 2.398799 0.000000 8.832287 1.767854 13.043929 5.172120 9.041507 7.176347 9.125072 11.119529 7.879993 4.284272 6.803273 2.780782 2.395610 2.395550 8.554909 1.391118 1.390994 10.291220 9.325183 9.351070 0.000000 2.709691 12.440686 2.722104 6.151725 4.240881 3.739514 5.055622 4.296769 4.540938 6.461230 4.478719 7.936280 8.527130 8.909061 2.443193 9.919552 10.252459 3.718761 1.391350 2.788273 10.685565 0.000000 4.540048 12.465461 2.733168 6.250225 4.094273 3.706477 4.222661 3.697804 4.848504 6.457557 4.600625 7.943538 8.870283 8.590267 2.434457 10.225903 9.982013 3.774622 2.778223 1.387695 10.705415 2.424449 0.000000 4.000325 13.064809 1.764039 6.753780 4.478392 4.199548 4.961045 4.014488 5.118915 7.017567 5.037710 8.518921 9.278575 9.335239 2.795507 10.664868 10.714667 3.873623 2.388481 2.394282 11.297845 1.387919 1.391372 0.000000 5.879198 12.064917 5.763576 5.508718 2.090882 4.371509 1.320873 1.363278 3.488310 6.652390 4.183516 7.914093 8.943356 8.282395 3.977506 10.150530 9.568219 2.100533 4.704104 3.563425 10.411288 5.017755 3.942919 4.654272 0.000000 2.906256 9.966799 6.557750 3.303021 2.067180 2.943328 3.327012 3.909139 1.091433 4.688358 2.148762 5.865316 6.338857 6.805936 3.168348 7.592607 7.989720 2.632093 3.181648 4.244367 8.316499 4.221050 5.069650 5.040375 4.143510 0.000000 4.491984 9.184258 7.747182 2.645767 2.076808 3.358092 2.751477 4.168602 1.090871 4.403859 2.165074 5.361626 6.003661 6.018864 4.004763 7.118854 7.131547 3.204417 4.529070 4.816391 7.602625 5.621643 5.848360 6.178714 3.883292 1.761466 0.000000 5.306088 6.535626 8.424616 2.411768 5.199367 2.765735 5.208319 6.972212 4.434803 1.088872 2.965358 2.158179 3.388209 2.678797 4.039847 4.556129 4.052096 6.312739 5.092116 4.615886 4.796930 6.346401 5.963445 6.697159 6.318465 5.056930 4.722083 0.000000 4.273368 6.539580 8.352157 2.410371 5.408715 2.788034 5.845377 7.309125 4.342300 1.089347 2.933949 2.160780 2.686011 3.387660 4.007255 4.058294 4.557134 6.389039 4.615212 5.009088 4.800668 5.942036 6.253265 6.633570 6.952742 4.591027 4.713938 1.777360 0.000000 5.821432 4.874437 10.594364 3.571584 7.183391 5.070910 7.714243 9.270806 5.860336 2.723900 4.789602 2.153470 1.084493 3.394287 6.301752 2.143787 3.876434 8.217525 6.683427 7.418111 3.378134 8.023950 8.649066 8.899686 8.931125 5.936412 5.876865 3.713238 2.484077 0.000000 7.597927 4.874272 10.721733 3.584600 6.804965 5.037104 6.524694 8.623535 6.032539 2.722688 4.839191 2.153474 3.394299 1.084495 6.345342 3.876413 2.143809 8.077004 7.466960 6.765407 3.378049 8.732050 8.129924 9.004647 7.712638 6.795844 5.904919 2.473799 3.709811 4.293123 0.000000 8.276533 2.869597 13.037236 5.483702 9.317754 7.376827 9.705621 11.459680 7.987235 4.675882 6.996127 3.411225 2.156308 3.874480 8.676843 1.082571 3.408766 10.446812 9.143495 9.708671 2.154194 10.491562 10.990208 11.329041 10.984984 8.143975 7.781549 5.499579 4.757847 2.475976 4.958962 0.000000 9.611146 2.869613 13.140966 5.491476 9.027938 7.353281 8.787413 10.941028 8.113813 4.675010 7.029637 3.411123 3.874488 2.156156 8.708341 3.408878 1.082555 10.335697 9.731607 9.218541 2.154235 11.043217 10.585645 11.411632 10.017006 8.790403 7.801778 4.750165 5.499247 4.958969 2.475710 4.300259 0.000000 3.742201 12.326888 4.880204 5.493887 2.130941 4.158408 3.238773 2.154538 2.848437 6.705144 3.928901 8.046554 8.674108 8.882791 3.475166 9.976797 10.160120 1.078279 3.174616 3.930126 10.635898 3.364057 4.080681 3.801757 3.158660 2.513984 3.579174 6.774033 6.572865 8.284623 8.669889 10.575684 10.879886 0.000000 4.888988 10.737931 4.876537 4.810743 3.545814 2.626776 3.238299 3.948139 4.093654 4.931066 3.463667 6.330903 7.446179 6.757136 2.142060 8.725115 8.140069 3.943235 3.378596 1.082642 9.008471 3.870904 2.143533 3.378455 3.472674 4.717904 4.909084 4.252489 5.025681 7.450000 6.169817 9.602066 8.644736 4.609141 0.000000 2.834188 13.075972 2.869071 6.873751 4.986516 4.613416 5.928571 4.967094 5.200147 7.203572 5.256712 8.639149 9.097620 9.697467 3.419571 10.479953 11.008986 4.328323 2.150868 3.869747 11.341035 1.081496 3.407320 2.156119 5.851800 4.681449 6.248219 7.194454 6.586644 8.490937 9.601182 10.966336 11.848009 3.731717 4.952366 0.000000 5.622124 13.126198 2.879030 7.035555 4.764561 4.571425 4.630257 4.017256 5.673960 7.205226 5.445065 8.658846 9.670091 9.180963 3.412395 10.998050 10.567008 4.410924 3.860324 2.147365 11.382467 3.404601 1.082106 2.155410 4.139267 5.993981 6.609737 6.595353 7.086891 9.525321 8.619979 11.809136 11.090428 4.833863 2.472754 4.302134 0.000000 6.873730 12.569027 6.187424 6.253741 3.131406 5.155017 2.099576 2.154019 4.475022 7.306317 5.041100 8.519379 9.634898 8.741625 4.770302 10.800859 10.005237 3.141479 5.590556 4.106465 10.947723 5.810537 4.372036 5.239635 1.078626 5.196605 4.781519 6.854793 7.688539 9.710100 8.065045 11.685189 10.355588 4.171341 3.810112 6.674781 4.305244 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3925574 0.0613306 0.0580334 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= 660 RedAO= T EigKep= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.92D-07 NBFU= 657 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= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79843879424 -2653.79843879 1 2.646212038067e+03 -1.145405317888e+04 3.557329302776e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 11801 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= 720000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 5.80D-14 1.00D-09 XBig12= 4.51D+02 6.64D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 5.80D-14 1.00D-09 XBig12= 7.66D+01 1.42D+00. 114 vectors produced by pass 2 Test12= 5.80D-14 1.00D-09 XBig12= 5.95D-01 4.82D-02. 114 vectors produced by pass 3 Test12= 5.80D-14 1.00D-09 XBig12= 4.69D-03 4.88D-03. 114 vectors produced by pass 4 Test12= 5.80D-14 1.00D-09 XBig12= 1.78D-05 2.83D-04. 114 vectors produced by pass 5 Test12= 5.80D-14 1.00D-09 XBig12= 3.89D-08 1.41D-05. 62 vectors produced by pass 6 Test12= 5.80D-14 1.00D-09 XBig12= 7.18D-11 6.37D-07. 4 vectors produced by pass 7 Test12= 5.80D-14 1.00D-09 XBig12= 1.08D-13 3.22D-08. 1 vectors produced by pass 8 Test12= 5.80D-14 1.00D-09 XBig12= 1.89D-16 2.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 751 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 411.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 564.106 -22.127 320.837 31.672 56.687 350.884 574.526 -27.077 352.167 34.589 68.490 396.809 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT115107.200S Sat Jul 24 22:14:58 2021 -5.88211563e-01 -3.00057544e-01 -6.47867475e-01 5.64106015e+02 -2.21270737e+01 3.20837313e+02 3.16724857e+01 5.66868276e+01 3.50883771e+02 -10.5811 -0.0031 -0.0020 -0.0006 3.6769 9.4709 12.2143 21.7382 26.6096 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.9140 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-0.000002099 -0.000000476 -0.000003160 -0.000003239 -0.000000871 0.000000794 0.000002201 0.000000248 0.000000711 -0.000000102 0.000000884 0.000003741 0.000002412 0.000001481 0.000002136 0.000000525 -0.000001675 -0.000000134 0.000001610 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction imibenconazole_trans CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.7556568664 38 38 38 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 -0.0477728725 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.521381 0.000000 5.418273 14.809518 0.000000 4.599111 6.861566 8.504837 0.000000 4.186394 10.717526 5.930961 3.899172 0.000000 3.067061 8.941805 5.963560 2.659656 3.018725 0.000000 5.331848 10.770233 6.352803 4.231005 1.360776 3.479279 0.000000 5.377195 12.806628 4.940961 6.029294 2.189417 4.623837 2.262126 0.000000 3.574643 9.544470 6.715159 2.721892 1.452589 2.515894 2.453408 3.605620 0.000000 4.972212 6.052126 8.768888 1.847959 5.237194 2.910133 5.466065 7.194042 4.212449 0.000000 3.365194 8.533431 6.773936 1.765579 2.486435 1.274244 3.061750 4.504199 1.528075 2.812784 0.000000 6.264864 4.548631 10.267802 2.729430 6.508232 4.404026 6.669398 8.535394 5.401031 1.503519 4.149781 0.000000 6.514369 4.023101 11.008092 3.511247 7.339969 5.260316 7.688453 9.436459 6.080883 2.520749 4.948334 1.398610 0.000000 7.471091 4.022999 11.077097 3.518495 7.134534 5.242009 7.042931 9.085320 6.174500 2.519995 4.975215 1.398598 2.409690 0.000000 2.748437 10.322248 4.559416 3.993034 2.931912 1.405460 3.487570 3.926335 2.966863 4.273732 2.353733 5.775908 6.584724 6.608150 0.000000 7.865614 2.730731 12.395748 4.698082 8.584792 6.619926 8.869018 10.704927 7.317305 3.805937 6.254408 2.428746 1.392889 2.791924 7.960877 0.000000 8.680951 2.730544 12.457642 4.703388 8.408204 6.605274 8.310761 10.394000 7.395760 3.805473 6.275782 2.428776 2.791946 1.392930 7.980451 2.429650 0.000000 4.240121 11.982894 5.066661 5.127287 1.345111 3.832231 2.213271 1.325036 2.523998 6.366241 3.572209 7.703304 8.476346 8.400044 3.251308 9.760128 9.693252 0.000000 1.762131 11.078212 4.012057 4.793816 3.490716 2.465259 4.385192 4.242809 3.447311 5.119618 3.176280 6.584130 7.166409 7.588163 1.403245 8.558314 8.917372 3.396759 0.000000 4.033950 11.108857 4.020252 4.926433 3.327351 2.425121 3.417961 3.654932 3.851604 5.119798 3.354780 6.596861 7.570788 7.219450 1.401865 8.911138 8.612189 3.470544 2.398799 0.000000 8.832287 1.767854 13.043929 5.172120 9.041507 7.176347 9.125072 11.119529 7.879993 4.284272 6.803273 2.780782 2.395610 2.395550 8.554909 1.391118 1.390994 10.291220 9.325183 9.351070 0.000000 2.709691 12.440686 2.722104 6.151725 4.240881 3.739514 5.055622 4.296769 4.540938 6.461230 4.478719 7.936280 8.527130 8.909061 2.443193 9.919552 10.252459 3.718761 1.391350 2.788273 10.685565 0.000000 4.540048 12.465461 2.733168 6.250225 4.094273 3.706477 4.222661 3.697804 4.848504 6.457557 4.600625 7.943538 8.870283 8.590267 2.434457 10.225903 9.982013 3.774622 2.778223 1.387695 10.705415 2.424449 0.000000 4.000325 13.064809 1.764039 6.753780 4.478392 4.199548 4.961045 4.014488 5.118915 7.017567 5.037710 8.518921 9.278575 9.335239 2.795507 10.664868 10.714667 3.873623 2.388481 2.394282 11.297845 1.387919 1.391372 0.000000 5.879198 12.064917 5.763576 5.508718 2.090882 4.371509 1.320873 1.363278 3.488310 6.652390 4.183516 7.914093 8.943356 8.282395 3.977506 10.150530 9.568219 2.100533 4.704104 3.563425 10.411288 5.017755 3.942919 4.654272 0.000000 2.906256 9.966799 6.557750 3.303021 2.067180 2.943328 3.327012 3.909139 1.091433 4.688358 2.148762 5.865316 6.338857 6.805936 3.168348 7.592607 7.989720 2.632093 3.181648 4.244367 8.316499 4.221050 5.069650 5.040375 4.143510 0.000000 4.491984 9.184258 7.747182 2.645767 2.076808 3.358092 2.751477 4.168602 1.090871 4.403859 2.165074 5.361626 6.003661 6.018864 4.004763 7.118854 7.131547 3.204417 4.529070 4.816391 7.602625 5.621643 5.848360 6.178714 3.883292 1.761466 0.000000 5.306088 6.535626 8.424616 2.411768 5.199367 2.765735 5.208319 6.972212 4.434803 1.088872 2.965358 2.158179 3.388209 2.678797 4.039847 4.556129 4.052096 6.312739 5.092116 4.615886 4.796930 6.346401 5.963445 6.697159 6.318465 5.056930 4.722083 0.000000 4.273368 6.539580 8.352157 2.410371 5.408715 2.788034 5.845377 7.309125 4.342300 1.089347 2.933949 2.160780 2.686011 3.387660 4.007255 4.058294 4.557134 6.389039 4.615212 5.009088 4.800668 5.942036 6.253265 6.633570 6.952742 4.591027 4.713938 1.777360 0.000000 5.821432 4.874437 10.594364 3.571584 7.183391 5.070910 7.714243 9.270806 5.860336 2.723900 4.789602 2.153470 1.084493 3.394287 6.301752 2.143787 3.876434 8.217525 6.683427 7.418111 3.378134 8.023950 8.649066 8.899686 8.931125 5.936412 5.876865 3.713238 2.484077 0.000000 7.597927 4.874272 10.721733 3.584600 6.804965 5.037104 6.524694 8.623535 6.032539 2.722688 4.839191 2.153474 3.394299 1.084495 6.345342 3.876413 2.143809 8.077004 7.466960 6.765407 3.378049 8.732050 8.129924 9.004647 7.712638 6.795844 5.904919 2.473799 3.709811 4.293123 0.000000 8.276533 2.869597 13.037236 5.483702 9.317754 7.376827 9.705621 11.459680 7.987235 4.675882 6.996127 3.411225 2.156308 3.874480 8.676843 1.082571 3.408766 10.446812 9.143495 9.708671 2.154194 10.491562 10.990208 11.329041 10.984984 8.143975 7.781549 5.499579 4.757847 2.475976 4.958962 0.000000 9.611146 2.869613 13.140966 5.491476 9.027938 7.353281 8.787413 10.941028 8.113813 4.675010 7.029637 3.411123 3.874488 2.156156 8.708341 3.408878 1.082555 10.335697 9.731607 9.218541 2.154235 11.043217 10.585645 11.411632 10.017006 8.790403 7.801778 4.750165 5.499247 4.958969 2.475710 4.300259 0.000000 3.742201 12.326888 4.880204 5.493887 2.130941 4.158408 3.238773 2.154538 2.848437 6.705144 3.928901 8.046554 8.674108 8.882791 3.475166 9.976797 10.160120 1.078279 3.174616 3.930126 10.635898 3.364057 4.080681 3.801757 3.158660 2.513984 3.579174 6.774033 6.572865 8.284623 8.669889 10.575684 10.879886 0.000000 4.888988 10.737931 4.876537 4.810743 3.545814 2.626776 3.238299 3.948139 4.093654 4.931066 3.463667 6.330903 7.446179 6.757136 2.142060 8.725115 8.140069 3.943235 3.378596 1.082642 9.008471 3.870904 2.143533 3.378455 3.472674 4.717904 4.909084 4.252489 5.025681 7.450000 6.169817 9.602066 8.644736 4.609141 0.000000 2.834188 13.075972 2.869071 6.873751 4.986516 4.613416 5.928571 4.967094 5.200147 7.203572 5.256712 8.639149 9.097620 9.697467 3.419571 10.479953 11.008986 4.328323 2.150868 3.869747 11.341035 1.081496 3.407320 2.156119 5.851800 4.681449 6.248219 7.194454 6.586644 8.490937 9.601182 10.966336 11.848009 3.731717 4.952366 0.000000 5.622124 13.126198 2.879030 7.035555 4.764561 4.571425 4.630257 4.017256 5.673960 7.205226 5.445065 8.658846 9.670091 9.180963 3.412395 10.998050 10.567008 4.410924 3.860324 2.147365 11.382467 3.404601 1.082106 2.155410 4.139267 5.993981 6.609737 6.595353 7.086891 9.525321 8.619979 11.809136 11.090428 4.833863 2.472754 4.302134 0.000000 6.873730 12.569027 6.187424 6.253741 3.131406 5.155017 2.099576 2.154019 4.475022 7.306317 5.041100 8.519379 9.634898 8.741625 4.770302 10.800859 10.005237 3.141479 5.590556 4.106465 10.947723 5.810537 4.372036 5.239635 1.078626 5.196605 4.781519 6.854793 7.688539 9.710100 8.065045 11.685189 10.355588 4.171341 3.810112 6.674781 4.305244 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3925574 0.0613306 0.0580334 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= 660 RedAO= T EigKep= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.92D-07 NBFU= 657 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= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79843879399 -2653.79843879 1 2.646212039995e+03 -1.145405317420e+04 3.557329296169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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. PT1021.800S Sat Jul 24 22:16:06 2021 GINC-CIBELES2-329 PAULAPLA 24-Jul-2021 0 Wavefunction imibenconazole_trans CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7984388 RMSD=8.352e-09 Dipole=-0.6253365,0.5862192,-0.3479285 Quadrupole=-24.7639315,18.4878927,6.2760389,2.5049202,1.781596,-7.6914488 PG=C01 [X(C17H13Cl3N4S1)] 0 1.5176434699 1.5088318142 -2.595868182 0 -8.3527262698 -0.1143398865 0.6661224596 0 6.1558448103 -1.244280967 -2.0809505586 0 -1.5675396783 0.9022280901 0.7605430092 0 2.2290545369 1.352205087 1.5266624592 0 0.5308406095 -0.3117552564 -0.3334473119 0 2.2255416879 0.5067177246 2.5928941875 0 4.3434538867 0.9699991454 1.9471132778 0 0.9906863333 1.816947794 0.9262694536 0 -2.372795693 -0.4545365503 -0.2015920826 0 0.1379190955 0.6823667098 0.3601171648 0 -3.8593855818 -0.375454801 0.0090404195 0 -4.6561998844 0.4058526697 -0.8340233336 0 -4.4650940547 -1.0711198098 1.0603465195 0 1.8677281077 -0.4810969469 -0.7326643501 0 -6.0329389178 0.4918299343 -0.6407969874 0 -5.8402214207 -0.9969636944 1.2695837003 0 3.4957492875 1.6078890155 1.1532536353 0 2.4459367853 0.2531361961 -1.7794086942 0 2.6400860996 -1.4939540872 -0.1471648044 0 -6.6059384274 -0.2132645847 0.4126368726 0 3.7518000013 0.0267617373 -2.2028838136 0 3.9477276721 -1.7322183427 -0.5459127107 0 4.4915607224 -0.9617552376 -1.5689223416 0 3.5142845194 0.3058604948 2.8014696124 0 1.2477852294 2.5066179259 0.1203649494 0 0.4292210724 2.3777792649 1.6747512665 0 -1.9648300986 -1.3985527974 0.1562326735 0 -2.1028884574 -0.3178910197 -1.2480883534 0 -4.1997661626 0.9508818631 -1.6530078885 0 -3.859397855 -1.6809915149 1.7216475613 0 -6.6461346119 1.0939935021 -1.2990906038 0 -6.3047048058 -1.5408909375 2.0821862999 0 3.7404593409 2.2496939943 0.3220559018 0 2.203148083 -2.083193347 0.6490735293 0 4.1762197204 0.6157434383 -3.0045085582 0 4.5336858211 -2.5030831331 -0.062825599 0 3.8682534735 -0.3328085884 3.5953476611 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum imibenconazole_trans CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 685 A 660 A 660 1069 685 105 105 2596.7556568664 38 38 38 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 -0.0477728725 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.521381 0.000000 5.418273 14.809518 0.000000 4.599111 6.861566 8.504837 0.000000 4.186394 10.717526 5.930961 3.899172 0.000000 3.067061 8.941805 5.963560 2.659656 3.018725 0.000000 5.331848 10.770233 6.352803 4.231005 1.360776 3.479279 0.000000 5.377195 12.806628 4.940961 6.029294 2.189417 4.623837 2.262126 0.000000 3.574643 9.544470 6.715159 2.721892 1.452589 2.515894 2.453408 3.605620 0.000000 4.972212 6.052126 8.768888 1.847959 5.237194 2.910133 5.466065 7.194042 4.212449 0.000000 3.365194 8.533431 6.773936 1.765579 2.486435 1.274244 3.061750 4.504199 1.528075 2.812784 0.000000 6.264864 4.548631 10.267802 2.729430 6.508232 4.404026 6.669398 8.535394 5.401031 1.503519 4.149781 0.000000 6.514369 4.023101 11.008092 3.511247 7.339969 5.260316 7.688453 9.436459 6.080883 2.520749 4.948334 1.398610 0.000000 7.471091 4.022999 11.077097 3.518495 7.134534 5.242009 7.042931 9.085320 6.174500 2.519995 4.975215 1.398598 2.409690 0.000000 2.748437 10.322248 4.559416 3.993034 2.931912 1.405460 3.487570 3.926335 2.966863 4.273732 2.353733 5.775908 6.584724 6.608150 0.000000 7.865614 2.730731 12.395748 4.698082 8.584792 6.619926 8.869018 10.704927 7.317305 3.805937 6.254408 2.428746 1.392889 2.791924 7.960877 0.000000 8.680951 2.730544 12.457642 4.703388 8.408204 6.605274 8.310761 10.394000 7.395760 3.805473 6.275782 2.428776 2.791946 1.392930 7.980451 2.429650 0.000000 4.240121 11.982894 5.066661 5.127287 1.345111 3.832231 2.213271 1.325036 2.523998 6.366241 3.572209 7.703304 8.476346 8.400044 3.251308 9.760128 9.693252 0.000000 1.762131 11.078212 4.012057 4.793816 3.490716 2.465259 4.385192 4.242809 3.447311 5.119618 3.176280 6.584130 7.166409 7.588163 1.403245 8.558314 8.917372 3.396759 0.000000 4.033950 11.108857 4.020252 4.926433 3.327351 2.425121 3.417961 3.654932 3.851604 5.119798 3.354780 6.596861 7.570788 7.219450 1.401865 8.911138 8.612189 3.470544 2.398799 0.000000 8.832287 1.767854 13.043929 5.172120 9.041507 7.176347 9.125072 11.119529 7.879993 4.284272 6.803273 2.780782 2.395610 2.395550 8.554909 1.391118 1.390994 10.291220 9.325183 9.351070 0.000000 2.709691 12.440686 2.722104 6.151725 4.240881 3.739514 5.055622 4.296769 4.540938 6.461230 4.478719 7.936280 8.527130 8.909061 2.443193 9.919552 10.252459 3.718761 1.391350 2.788273 10.685565 0.000000 4.540048 12.465461 2.733168 6.250225 4.094273 3.706477 4.222661 3.697804 4.848504 6.457557 4.600625 7.943538 8.870283 8.590267 2.434457 10.225903 9.982013 3.774622 2.778223 1.387695 10.705415 2.424449 0.000000 4.000325 13.064809 1.764039 6.753780 4.478392 4.199548 4.961045 4.014488 5.118915 7.017567 5.037710 8.518921 9.278575 9.335239 2.795507 10.664868 10.714667 3.873623 2.388481 2.394282 11.297845 1.387919 1.391372 0.000000 5.879198 12.064917 5.763576 5.508718 2.090882 4.371509 1.320873 1.363278 3.488310 6.652390 4.183516 7.914093 8.943356 8.282395 3.977506 10.150530 9.568219 2.100533 4.704104 3.563425 10.411288 5.017755 3.942919 4.654272 0.000000 2.906256 9.966799 6.557750 3.303021 2.067180 2.943328 3.327012 3.909139 1.091433 4.688358 2.148762 5.865316 6.338857 6.805936 3.168348 7.592607 7.989720 2.632093 3.181648 4.244367 8.316499 4.221050 5.069650 5.040375 4.143510 0.000000 4.491984 9.184258 7.747182 2.645767 2.076808 3.358092 2.751477 4.168602 1.090871 4.403859 2.165074 5.361626 6.003661 6.018864 4.004763 7.118854 7.131547 3.204417 4.529070 4.816391 7.602625 5.621643 5.848360 6.178714 3.883292 1.761466 0.000000 5.306088 6.535626 8.424616 2.411768 5.199367 2.765735 5.208319 6.972212 4.434803 1.088872 2.965358 2.158179 3.388209 2.678797 4.039847 4.556129 4.052096 6.312739 5.092116 4.615886 4.796930 6.346401 5.963445 6.697159 6.318465 5.056930 4.722083 0.000000 4.273368 6.539580 8.352157 2.410371 5.408715 2.788034 5.845377 7.309125 4.342300 1.089347 2.933949 2.160780 2.686011 3.387660 4.007255 4.058294 4.557134 6.389039 4.615212 5.009088 4.800668 5.942036 6.253265 6.633570 6.952742 4.591027 4.713938 1.777360 0.000000 5.821432 4.874437 10.594364 3.571584 7.183391 5.070910 7.714243 9.270806 5.860336 2.723900 4.789602 2.153470 1.084493 3.394287 6.301752 2.143787 3.876434 8.217525 6.683427 7.418111 3.378134 8.023950 8.649066 8.899686 8.931125 5.936412 5.876865 3.713238 2.484077 0.000000 7.597927 4.874272 10.721733 3.584600 6.804965 5.037104 6.524694 8.623535 6.032539 2.722688 4.839191 2.153474 3.394299 1.084495 6.345342 3.876413 2.143809 8.077004 7.466960 6.765407 3.378049 8.732050 8.129924 9.004647 7.712638 6.795844 5.904919 2.473799 3.709811 4.293123 0.000000 8.276533 2.869597 13.037236 5.483702 9.317754 7.376827 9.705621 11.459680 7.987235 4.675882 6.996127 3.411225 2.156308 3.874480 8.676843 1.082571 3.408766 10.446812 9.143495 9.708671 2.154194 10.491562 10.990208 11.329041 10.984984 8.143975 7.781549 5.499579 4.757847 2.475976 4.958962 0.000000 9.611146 2.869613 13.140966 5.491476 9.027938 7.353281 8.787413 10.941028 8.113813 4.675010 7.029637 3.411123 3.874488 2.156156 8.708341 3.408878 1.082555 10.335697 9.731607 9.218541 2.154235 11.043217 10.585645 11.411632 10.017006 8.790403 7.801778 4.750165 5.499247 4.958969 2.475710 4.300259 0.000000 3.742201 12.326888 4.880204 5.493887 2.130941 4.158408 3.238773 2.154538 2.848437 6.705144 3.928901 8.046554 8.674108 8.882791 3.475166 9.976797 10.160120 1.078279 3.174616 3.930126 10.635898 3.364057 4.080681 3.801757 3.158660 2.513984 3.579174 6.774033 6.572865 8.284623 8.669889 10.575684 10.879886 0.000000 4.888988 10.737931 4.876537 4.810743 3.545814 2.626776 3.238299 3.948139 4.093654 4.931066 3.463667 6.330903 7.446179 6.757136 2.142060 8.725115 8.140069 3.943235 3.378596 1.082642 9.008471 3.870904 2.143533 3.378455 3.472674 4.717904 4.909084 4.252489 5.025681 7.450000 6.169817 9.602066 8.644736 4.609141 0.000000 2.834188 13.075972 2.869071 6.873751 4.986516 4.613416 5.928571 4.967094 5.200147 7.203572 5.256712 8.639149 9.097620 9.697467 3.419571 10.479953 11.008986 4.328323 2.150868 3.869747 11.341035 1.081496 3.407320 2.156119 5.851800 4.681449 6.248219 7.194454 6.586644 8.490937 9.601182 10.966336 11.848009 3.731717 4.952366 0.000000 5.622124 13.126198 2.879030 7.035555 4.764561 4.571425 4.630257 4.017256 5.673960 7.205226 5.445065 8.658846 9.670091 9.180963 3.412395 10.998050 10.567008 4.410924 3.860324 2.147365 11.382467 3.404601 1.082106 2.155410 4.139267 5.993981 6.609737 6.595353 7.086891 9.525321 8.619979 11.809136 11.090428 4.833863 2.472754 4.302134 0.000000 6.873730 12.569027 6.187424 6.253741 3.131406 5.155017 2.099576 2.154019 4.475022 7.306317 5.041100 8.519379 9.634898 8.741625 4.770302 10.800859 10.005237 3.141479 5.590556 4.106465 10.947723 5.810537 4.372036 5.239635 1.078626 5.196605 4.781519 6.854793 7.688539 9.710100 8.065045 11.685189 10.355588 4.171341 3.810112 6.674781 4.305244 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3925574 0.0613306 0.0580334 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= 660 RedAO= T EigKep= 1.43D-06 NBF= 660 NBsUse= 657 1.00D-06 EigRej= 8.92D-07 NBFU= 657 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= 651 651 651 651 651 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.79843879399 -2653.79843879 1 2.646212039995e+03 -1.145405317420e+04 3.557329296169e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830198572 LenY= 2829728662 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 4.1660 297.61 0.1195 0.000 105 106 0.67294 105 110 -0.12368 105 111 -0.10127 -2653.64534138 2 Singlet-A 4.6274 267.93 0.0226 0.000 102 106 0.20621 102 109 0.12098 105 107 0.49793 105 108 -0.39462 3 Singlet-A 4.9283 251.57 0.0039 0.000 103 107 -0.12470 103 108 -0.11880 104 106 -0.28524 104 108 0.11374 104 109 0.13472 105 107 0.35691 105 108 0.44492 105 109 -0.10107 4 Singlet-A 4.9574 250.10 0.4777 0.000 103 106 -0.32233 104 106 0.35392 105 107 0.19096 105 108 0.22071 105 109 0.23638 105 110 0.29946 5 Singlet-A 4.9990 248.02 0.0344 0.000 101 107 -0.13814 101 108 -0.15774 103 106 0.38063 104 106 0.29196 104 109 -0.19489 105 107 0.16169 105 108 0.20067 105 110 -0.28727 6 Singlet-A 5.1347 241.46 0.0317 0.000 102 106 0.10518 103 106 0.16863 104 106 -0.34178 104 109 -0.10624 105 109 0.46829 105 110 0.12056 105 111 -0.15475 105 112 -0.11720 7 Singlet-A 5.1588 240.33 0.0038 0.000 105 110 0.21101 105 111 -0.27121 105 112 0.58627 8 Singlet-A 5.1915 238.82 0.1085 0.000 103 106 0.34135 104 106 0.17104 104 109 0.11670 105 109 -0.14740 105 110 0.37638 105 111 -0.21918 105 112 -0.27144 9 Singlet-A 5.2612 235.66 0.0085 0.000 103 107 -0.22978 103 108 -0.29633 104 106 0.18822 104 108 0.16877 104 109 0.24909 105 107 -0.10292 105 109 0.35366 105 110 -0.20980 10 Singlet-A 5.3000 233.93 0.0840 0.000 101 107 0.17018 101 108 0.21172 103 106 0.15532 103 107 0.21394 103 108 0.23043 104 107 -0.26228 104 108 -0.15917 104 109 0.27694 104 110 -0.16877 105 109 0.13435 105 111 0.18880 PT54499.100S Sat Jul 24 23:13:00 2021 GINC-CIBELES2-329 PAULAPLA 24-Jul-2021 0 Electronic spectrum imibenconazole_trans CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.7984388 RMSD=7.813e-09 PG=C01 [X(C17H13Cl3N4S1)] 0 1.5176434699 1.5088318142 -2.595868182 0 -8.3527262698 -0.1143398865 0.6661224596 0 6.1558448103 -1.244280967 -2.0809505586 0 -1.5675396783 0.9022280901 0.7605430092 0 2.2290545369 1.352205087 1.5266624592 0 0.5308406095 -0.3117552564 -0.3334473119 0 2.2255416879 0.5067177246 2.5928941875 0 4.3434538867 0.9699991454 1.9471132778 0 0.9906863333 1.816947794 0.9262694536 0 -2.372795693 -0.4545365503 -0.2015920826 0 0.1379190955 0.6823667098 0.3601171648 0 -3.8593855818 -0.375454801 0.0090404195 0 -4.6561998844 0.4058526697 -0.8340233336 0 -4.4650940547 -1.0711198098 1.0603465195 0 1.8677281077 -0.4810969469 -0.7326643501 0 -6.0329389178 0.4918299343 -0.6407969874 0 -5.8402214207 -0.9969636944 1.2695837003 0 3.4957492875 1.6078890155 1.1532536353 0 2.4459367853 0.2531361961 -1.7794086942 0 2.6400860996 -1.4939540872 -0.1471648044 0 -6.6059384274 -0.2132645847 0.4126368726 0 3.7518000013 0.0267617373 -2.2028838136 0 3.9477276721 -1.7322183427 -0.5459127107 0 4.4915607224 -0.9617552376 -1.5689223416 0 3.5142845194 0.3058604948 2.8014696124 0 1.2477852294 2.5066179259 0.1203649494 0 0.4292210724 2.3777792649 1.6747512665 0 -1.9648300986 -1.3985527974 0.1562326735 0 -2.1028884574 -0.3178910197 -1.2480883534 0 -4.1997661626 0.9508818631 -1.6530078885 0 -3.859397855 -1.6809915149 1.7216475613 0 -6.6461346119 1.0939935021 -1.2990906038 0 -6.3047048058 -1.5408909375 2.0821862999 0 3.7404593409 2.2496939943 0.3220559018 0 2.203148083 -2.083193347 0.6490735293 0 4.1762197204 0.6157434383 -3.0045085582 0 4.5336858211 -2.5030831331 -0.062825599 0 3.8682534735 -0.3328085884 3.5953476611 Gaussian 16 24-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C17H13Cl3N4S)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/imibenconazole_trans/water/CO #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point imibenconazole_trans CONF58 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 35 35 35 32 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 34.9688527 31.9720718 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 3 3 3 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 14.2400000 13.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1274 A 1124 A 1124 1658 1274 105 105 2596.7556568664 38 38 38 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 -0.0477728725 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 10.521381 0.000000 5.418273 14.809518 0.000000 4.599111 6.861566 8.504837 0.000000 4.186394 10.717526 5.930961 3.899172 0.000000 3.067061 8.941805 5.963560 2.659656 3.018725 0.000000 5.331848 10.770233 6.352803 4.231005 1.360776 3.479279 0.000000 5.377195 12.806628 4.940961 6.029294 2.189417 4.623837 2.262126 0.000000 3.574643 9.544470 6.715159 2.721892 1.452589 2.515894 2.453408 3.605620 0.000000 4.972212 6.052126 8.768888 1.847959 5.237194 2.910133 5.466065 7.194042 4.212449 0.000000 3.365194 8.533431 6.773936 1.765579 2.486435 1.274244 3.061750 4.504199 1.528075 2.812784 0.000000 6.264864 4.548631 10.267802 2.729430 6.508232 4.404026 6.669398 8.535394 5.401031 1.503519 4.149781 0.000000 6.514369 4.023101 11.008092 3.511247 7.339969 5.260316 7.688453 9.436459 6.080883 2.520749 4.948334 1.398610 0.000000 7.471091 4.022999 11.077097 3.518495 7.134534 5.242009 7.042931 9.085320 6.174500 2.519995 4.975215 1.398598 2.409690 0.000000 2.748437 10.322248 4.559416 3.993034 2.931912 1.405460 3.487570 3.926335 2.966863 4.273732 2.353733 5.775908 6.584724 6.608150 0.000000 7.865614 2.730731 12.395748 4.698082 8.584792 6.619926 8.869018 10.704927 7.317305 3.805937 6.254408 2.428746 1.392889 2.791924 7.960877 0.000000 8.680951 2.730544 12.457642 4.703388 8.408204 6.605274 8.310761 10.394000 7.395760 3.805473 6.275782 2.428776 2.791946 1.392930 7.980451 2.429650 0.000000 4.240121 11.982894 5.066661 5.127287 1.345111 3.832231 2.213271 1.325036 2.523998 6.366241 3.572209 7.703304 8.476346 8.400044 3.251308 9.760128 9.693252 0.000000 1.762131 11.078212 4.012057 4.793816 3.490716 2.465259 4.385192 4.242809 3.447311 5.119618 3.176280 6.584130 7.166409 7.588163 1.403245 8.558314 8.917372 3.396759 0.000000 4.033950 11.108857 4.020252 4.926433 3.327351 2.425121 3.417961 3.654932 3.851604 5.119798 3.354780 6.596861 7.570788 7.219450 1.401865 8.911138 8.612189 3.470544 2.398799 0.000000 8.832287 1.767854 13.043929 5.172120 9.041507 7.176347 9.125072 11.119529 7.879993 4.284272 6.803273 2.780782 2.395610 2.395550 8.554909 1.391118 1.390994 10.291220 9.325183 9.351070 0.000000 2.709691 12.440686 2.722104 6.151725 4.240881 3.739514 5.055622 4.296769 4.540938 6.461230 4.478719 7.936280 8.527130 8.909061 2.443193 9.919552 10.252459 3.718761 1.391350 2.788273 10.685565 0.000000 4.540048 12.465461 2.733168 6.250225 4.094273 3.706477 4.222661 3.697804 4.848504 6.457557 4.600625 7.943538 8.870283 8.590267 2.434457 10.225903 9.982013 3.774622 2.778223 1.387695 10.705415 2.424449 0.000000 4.000325 13.064809 1.764039 6.753780 4.478392 4.199548 4.961045 4.014488 5.118915 7.017567 5.037710 8.518921 9.278575 9.335239 2.795507 10.664868 10.714667 3.873623 2.388481 2.394282 11.297845 1.387919 1.391372 0.000000 5.879198 12.064917 5.763576 5.508718 2.090882 4.371509 1.320873 1.363278 3.488310 6.652390 4.183516 7.914093 8.943356 8.282395 3.977506 10.150530 9.568219 2.100533 4.704104 3.563425 10.411288 5.017755 3.942919 4.654272 0.000000 2.906256 9.966799 6.557750 3.303021 2.067180 2.943328 3.327012 3.909139 1.091433 4.688358 2.148762 5.865316 6.338857 6.805936 3.168348 7.592607 7.989720 2.632093 3.181648 4.244367 8.316499 4.221050 5.069650 5.040375 4.143510 0.000000 4.491984 9.184258 7.747182 2.645767 2.076808 3.358092 2.751477 4.168602 1.090871 4.403859 2.165074 5.361626 6.003661 6.018864 4.004763 7.118854 7.131547 3.204417 4.529070 4.816391 7.602625 5.621643 5.848360 6.178714 3.883292 1.761466 0.000000 5.306088 6.535626 8.424616 2.411768 5.199367 2.765735 5.208319 6.972212 4.434803 1.088872 2.965358 2.158179 3.388209 2.678797 4.039847 4.556129 4.052096 6.312739 5.092116 4.615886 4.796930 6.346401 5.963445 6.697159 6.318465 5.056930 4.722083 0.000000 4.273368 6.539580 8.352157 2.410371 5.408715 2.788034 5.845377 7.309125 4.342300 1.089347 2.933949 2.160780 2.686011 3.387660 4.007255 4.058294 4.557134 6.389039 4.615212 5.009088 4.800668 5.942036 6.253265 6.633570 6.952742 4.591027 4.713938 1.777360 0.000000 5.821432 4.874437 10.594364 3.571584 7.183391 5.070910 7.714243 9.270806 5.860336 2.723900 4.789602 2.153470 1.084493 3.394287 6.301752 2.143787 3.876434 8.217525 6.683427 7.418111 3.378134 8.023950 8.649066 8.899686 8.931125 5.936412 5.876865 3.713238 2.484077 0.000000 7.597927 4.874272 10.721733 3.584600 6.804965 5.037104 6.524694 8.623535 6.032539 2.722688 4.839191 2.153474 3.394299 1.084495 6.345342 3.876413 2.143809 8.077004 7.466960 6.765407 3.378049 8.732050 8.129924 9.004647 7.712638 6.795844 5.904919 2.473799 3.709811 4.293123 0.000000 8.276533 2.869597 13.037236 5.483702 9.317754 7.376827 9.705621 11.459680 7.987235 4.675882 6.996127 3.411225 2.156308 3.874480 8.676843 1.082571 3.408766 10.446812 9.143495 9.708671 2.154194 10.491562 10.990208 11.329041 10.984984 8.143975 7.781549 5.499579 4.757847 2.475976 4.958962 0.000000 9.611146 2.869613 13.140966 5.491476 9.027938 7.353281 8.787413 10.941028 8.113813 4.675010 7.029637 3.411123 3.874488 2.156156 8.708341 3.408878 1.082555 10.335697 9.731607 9.218541 2.154235 11.043217 10.585645 11.411632 10.017006 8.790403 7.801778 4.750165 5.499247 4.958969 2.475710 4.300259 0.000000 3.742201 12.326888 4.880204 5.493887 2.130941 4.158408 3.238773 2.154538 2.848437 6.705144 3.928901 8.046554 8.674108 8.882791 3.475166 9.976797 10.160120 1.078279 3.174616 3.930126 10.635898 3.364057 4.080681 3.801757 3.158660 2.513984 3.579174 6.774033 6.572865 8.284623 8.669889 10.575684 10.879886 0.000000 4.888988 10.737931 4.876537 4.810743 3.545814 2.626776 3.238299 3.948139 4.093654 4.931066 3.463667 6.330903 7.446179 6.757136 2.142060 8.725115 8.140069 3.943235 3.378596 1.082642 9.008471 3.870904 2.143533 3.378455 3.472674 4.717904 4.909084 4.252489 5.025681 7.450000 6.169817 9.602066 8.644736 4.609141 0.000000 2.834188 13.075972 2.869071 6.873751 4.986516 4.613416 5.928571 4.967094 5.200147 7.203572 5.256712 8.639149 9.097620 9.697467 3.419571 10.479953 11.008986 4.328323 2.150868 3.869747 11.341035 1.081496 3.407320 2.156119 5.851800 4.681449 6.248219 7.194454 6.586644 8.490937 9.601182 10.966336 11.848009 3.731717 4.952366 0.000000 5.622124 13.126198 2.879030 7.035555 4.764561 4.571425 4.630257 4.017256 5.673960 7.205226 5.445065 8.658846 9.670091 9.180963 3.412395 10.998050 10.567008 4.410924 3.860324 2.147365 11.382467 3.404601 1.082106 2.155410 4.139267 5.993981 6.609737 6.595353 7.086891 9.525321 8.619979 11.809136 11.090428 4.833863 2.472754 4.302134 0.000000 6.873730 12.569027 6.187424 6.253741 3.131406 5.155017 2.099576 2.154019 4.475022 7.306317 5.041100 8.519379 9.634898 8.741625 4.770302 10.800859 10.005237 3.141479 5.590556 4.106465 10.947723 5.810537 4.372036 5.239635 1.078626 5.196605 4.781519 6.854793 7.688539 9.710100 8.065045 11.685189 10.355588 4.171341 3.810112 6.674781 4.305244 0.000000 C17H13Cl3N4S C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 398.6326999999998 AuxInfo=1/0/N:13,14,16,17,23,20,22,9,10,25,18,12,21,24,19,15,11,2,3,1,8,7,6,5,4/E:(1,2)(3,4)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,21.2,22.2,23.2/rA:38ClClClSNN2N2N2CCC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;;s5;;s5;s4;s4s6s9;s10;s12;s12;s6;s13;s14;s5s8;s1s15;s15;s2s16s17;s19;s20;s3s22s23;s7s8;s9;s9;s10;s10;s13;s14;s16;s17;s18;s20;s22;s23;s25;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3925574 0.0613306 0.0580334 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= 1124 RedAO= T EigKep= 1.11D-06 NBF= 1124 NBsUse= 1119 1.00D-06 EigRej= 9.97D-07 NBFU= 1119 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= 1203 1203 1203 1203 1203 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -2653.80239796887 -2653.88087608862 -0.078478119754 -2653.88071010913 0.000165979494 -2653.88142509494 -0.000714985817 -2653.88148742235 -0.000062327405 -2653.88149246631 -0.000005043961 -2653.88149338505 -0.000000918742 -2653.88149341159 -0.000000026535 -2653.88149342198 -0.000000010393 -2653.88149342252 -0.000000000534 -2653.88149342279 -0.000000000272 -2653.88149342247 0.000000000320 -2653.88149342 12 2.645840262434e+03 -1.145425465116e+04 3.557819496059e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2827877360 LenY= 2826253010 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. PT44721S Sat Jul 24 23:59:40 2021 GINC-CIBELES2-329 PAULAPLA 24-Jul-2021 0 Single Point imibenconazole_trans CONF58 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-2653.8814934 RMSD=3.534e-09 Dipole=-0.6586142,0.565592,-0.3439836 Quadrupole=-24.9860425,18.5266206,6.459422,2.5891547,1.9082499,-7.4152539 PG=C01[X(C17H13Cl3N4S1)] 0 1.5176434699 1.5088318142 -2.595868182 0 -8.3527262698 -0.1143398865 0.6661224596 0 6.1558448103 -1.244280967 -2.0809505586 0 -1.5675396783 0.9022280901 0.7605430092 0 2.2290545369 1.352205087 1.5266624592 0 0.5308406095 -0.3117552564 -0.3334473119 0 2.2255416879 0.5067177246 2.5928941875 0 4.3434538867 0.9699991454 1.9471132778 0 0.9906863333 1.816947794 0.9262694536 0 -2.372795693 -0.4545365503 -0.2015920826 0 0.1379190955 0.6823667098 0.3601171648 0 -3.8593855818 -0.375454801 0.0090404195 0 -4.6561998844 0.4058526697 -0.8340233336 0 -4.4650940547 -1.0711198098 1.0603465195 0 1.8677281077 -0.4810969469 -0.7326643501 0 -6.0329389178 0.4918299343 -0.6407969874 0 -5.8402214207 -0.9969636944 1.2695837003 0 3.4957492875 1.6078890155 1.1532536353 0 2.4459367853 0.2531361961 -1.7794086942 0 2.6400860996 -1.4939540872 -0.1471648044 0 -6.6059384274 -0.2132645847 0.4126368726 0 3.7518000013 0.0267617373 -2.2028838136 0 3.9477276721 -1.7322183427 -0.5459127107 0 4.4915607224 -0.9617552376 -1.5689223416 0 3.5142845194 0.3058604948 2.8014696124 0 1.2477852294 2.5066179259 0.1203649494 0 0.4292210724 2.3777792649 1.6747512665 0 -1.9648300986 -1.3985527974 0.1562326735 0 -2.1028884574 -0.3178910197 -1.2480883534 0 -4.1997661626 0.9508818631 -1.6530078885 0 -3.859397855 -1.6809915149 1.7216475613 0 -6.6461346119 1.0939935021 -1.2990906038 0 -6.3047048058 -1.5408909375 2.0821862999 0 3.7404593409 2.2496939943 0.3220559018 0 2.203148083 -2.083193347 0.6490735293 0 4.1762197204 0.6157434383 -3.0045085582 0 4.5336858211 -2.5030831331 -0.062825599 0 3.8682534735 -0.3328085884 3.5953476611