Gaussian 16 GINC-DEPAZ02 PAULAPLA Optimization penconazole CONF8 water EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 74 74 502 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H15Cl2N3)] C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 269.06519999999983 0 1 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589397/Gau-30000.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589397/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF8/opt-b3ly #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 penconazole CONF8 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7368 1.7302 1.3353 1.4467 1.3322 1.3073 1.3113 1.3455 1.5315 1.536 1.509 1.0919 1.5257 1.094 1.0939 1.089 1.0895 1.3918 1.3934 1.5225 1.0927 1.094 1.3881 1.3824 1.0827 1.0916 1.0897 1.0909 1.3818 1.0809 1.3851 1.0809 1.0784 1.0787 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.9663 109.6002 127.8147 102.3539 101.8112 109.0015 114.7977 107.089 109.4062 107.1188 109.1406 115.3263 110.416 107.2472 109.881 107.8486 105.6032 112.323 107.2221 108.6645 111.2183 109.6937 107.5576 123.4562 119.9366 116.4982 115.764 107.4854 109.1073 108.6331 109.5527 105.8228 121.0094 116.4781 122.5059 122.632 119.289 118.0784 111.4462 112.5538 110.4807 107.5038 107.4925 107.1215 118.6744 120.477 120.8486 118.7047 120.3417 120.9531 110.6996 122.9888 126.2994 119.1988 119.8179 120.9833 115.525 121.4144 123.0583 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 172.4755 0.8368 -99.1004 23.3713 139.3516 70.9137 -166.6145 -50.6342 -1.087 -179.8874 -172.1031 9.0965 -0.3514 179.1137 0.7979 179.5495 -0.2681 -179.7234 163.1863 -71.5319 43.0549 -73.7068 51.575 166.1617 47.6196 172.9014 -72.5119 174.6593 54.4771 -64.3827 48.3876 -71.7945 169.3456 -69.7932 170.0247 51.1649 130.6079 -53.3231 -106.5023 69.5667 10.4092 -173.5218 68.0338 -170.365 -56.0553 -57.524 64.0771 178.3869 -172.1645 -50.5634 63.7464 -4.4038 176.5627 179.4024 0.3689 -176.8015 2.911 -0.4657 179.2468 52.4435 -68.4237 171.8796 -68.5419 170.5908 50.8941 176.3008 55.4335 -64.2632 -179.2564 0.7006 -0.1819 179.7751 0.3705 -179.8816 -179.3453 0.4026 -179.8741 0.0692 0.1691 -179.8876 179.7828 -0.1602 0.0365 -179.9065 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 520 A 502 A 802 520 1609.2801506992 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 1.21D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.44D-07 NBFU= 500 Berny optimization. local minimum Step number 15 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00172 0.00280 0.00412 0.00452 0.00559 0.01209 0.01732 0.01815 0.02199 0.02258 0.02274 0.02292 0.02299 0.02307 0.02350 0.02607 0.02660 0.02706 0.03327 0.03767 0.04304 0.04638 0.04831 0.04909 0.05241 0.05330 0.05518 0.05616 0.05619 0.06277 0.06906 0.08820 0.08889 0.09546 0.12534 0.12610 0.12862 0.15356 0.15960 0.15991 0.16001 0.16012 0.16024 0.16041 0.16084 0.16948 0.18827 0.19297 0.22131 0.22373 0.23271 0.23935 0.24583 0.24679 0.25003 0.25370 0.26726 0.27485 0.28563 0.28874 0.29714 0.30184 0.31564 0.32114 0.33776 0.34317 0.34392 0.34399 0.34499 0.34530 0.34644 0.34744 0.34859 0.34971 0.35207 0.35704 0.35872 0.35888 0.36144 0.36250 0.39562 0.42379 0.43370 0.44598 0.46980 0.47813 0.48189 0.49525 0.49746 0.52349 0.54399 0.59353 0.63309 -1.56407876e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34672 3.33373 2.57420 2.76560 2.53641 2.49856 2.51059 2.57290 2.91572 2.91750 2.87011 2.06149 2.90264 2.06956 2.06981 2.05842 2.06069 2.64275 2.64813 2.89584 2.07028 2.07219 2.63414 2.62404 2.04704 2.06889 2.06327 2.06786 2.62091 2.04314 2.62754 2.04491 2.03768 2.03873 2.13445 1.90917 2.23265 1.79253 1.78981 1.90635 1.99734 1.87185 1.91939 1.86424 1.89953 2.01150 1.91945 1.86835 1.91770 1.88545 1.85389 1.96002 1.86671 1.88404 1.94141 1.91414 1.89527 2.16004 2.09148 2.03109 2.01991 1.87599 1.90041 1.89477 1.91157 1.85387 2.11488 2.02545 2.14272 2.14067 2.07346 2.06905 1.93751 1.95855 1.92739 1.87808 1.88236 1.87697 2.06402 2.10708 2.11208 2.06780 2.10777 2.10762 1.92935 2.14273 2.21108 2.07627 2.08691 2.12000 2.00377 2.12483 2.15458 3.03940 0.01469 -1.79231 0.34216 2.37871 1.20937 -2.93934 -0.90279 -0.01760 3.13239 -3.03390 0.11609 -0.00747 3.12941 0.01206 -3.13834 -0.00258 -3.13937 2.85338 -1.25078 0.75605 -1.26964 0.90939 2.91621 0.83915 3.01818 -1.25818 -3.13327 1.05838 -1.03850 0.94441 -1.14713 3.03918 -1.11416 3.07748 0.98061 2.22007 -0.95922 -1.90995 1.19395 0.12666 -3.05264 1.22498 -2.93782 -0.93658 -0.95496 1.16543 -3.11652 -2.97027 -0.84988 1.15135 -0.04195 3.11760 3.13614 0.01251 -3.11845 0.02035 -0.01183 3.12696 0.92401 -1.17834 3.01092 -1.18629 2.99455 0.90063 3.07974 0.97739 -1.11654 -3.13042 0.01022 -0.00593 3.13470 0.00462 -3.13870 -3.13418 0.00568 3.14141 -0.00202 0.00078 3.14053 -3.14080 0.00264 0.00253 -3.13721 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00039 0.00042 0.00015 -0.00000 -0.00021 -0.00017 -0.00010 -0.00000 0.00001 0.00013 0.00002 -0.00001 0.00001 -0.00009 -0.00003 -0.00001 -0.00005 -0.00007 -0.00003 -0.00001 -0.00001 -0.00004 -0.00008 0.00006 -0.00001 -0.00004 -0.00001 -0.00004 -0.00004 -0.00006 -0.00018 -0.00003 0.00003 0.00002 -0.00010 -0.00011 0.00008 0.00001 -0.00008 0.00027 0.00023 -0.00010 0.00016 -0.00040 -0.00022 -0.00013 0.00022 0.00011 -0.00011 -0.00004 -0.00006 0.00014 0.00020 -0.00041 0.00025 -0.00023 0.00003 -0.00018 0.00029 -0.00014 -0.00009 0.00004 -0.00001 0.00004 -0.00001 0.00004 -0.00010 -0.00018 0.00028 0.00000 0.00005 -0.00006 0.00000 0.00000 0.00006 -0.00003 0.00003 -0.00005 -0.00030 0.00016 0.00015 -0.00007 0.00003 0.00005 0.00015 -0.00008 -0.00007 -0.00012 -0.00011 0.00023 0.00003 0.00000 -0.00003 -0.00061 0.00046 0.00706 0.00759 0.00753 0.00576 0.00629 0.00623 -0.00046 -0.00038 0.00070 0.00078 -0.00033 -0.00015 0.00024 0.00016 0.00007 -0.00012 -0.00177 -0.00183 -0.00173 -0.00119 -0.00125 -0.00114 -0.00138 -0.00145 -0.00134 -0.00161 -0.00214 -0.00219 -0.00221 -0.00273 -0.00278 -0.00181 -0.00233 -0.00238 0.00282 0.00178 0.00347 0.00243 0.00295 0.00191 -0.00178 -0.00176 -0.00169 -0.00189 -0.00187 -0.00180 -0.00174 -0.00172 -0.00166 -0.00051 -0.00075 0.00049 0.00025 0.00079 0.00038 -0.00018 -0.00059 0.00020 0.00024 0.00027 0.00017 0.00021 0.00024 0.00011 0.00015 0.00018 -0.00038 -0.00031 -0.00015 -0.00008 0.00002 -0.00016 0.00043 0.00025 0.00015 -0.00002 0.00008 -0.00009 -0.00009 0.00009 0.00009 0.00026 -0.00038 -0.00039 -0.00017 0.00002 0.00021 0.00017 0.00009 -0.00000 -0.00000 -0.00012 0.00000 0.00000 -0.00001 0.00009 0.00003 0.00001 0.00005 0.00008 0.00003 0.00001 0.00001 0.00004 0.00007 -0.00006 0.00001 0.00004 0.00001 0.00003 0.00004 0.00006 0.00016 0.00003 -0.00003 -0.00002 0.00009 0.00011 -0.00007 -0.00001 0.00007 -0.00028 -0.00021 0.00009 -0.00015 0.00040 0.00020 0.00013 -0.00021 -0.00010 0.00009 0.00002 0.00005 -0.00013 -0.00022 0.00039 -0.00024 0.00024 -0.00003 0.00017 -0.00027 0.00013 0.00008 -0.00004 0.00001 -0.00004 0.00002 -0.00003 0.00010 0.00017 -0.00027 -0.00000 -0.00004 0.00005 0.00000 0.00000 -0.00005 0.00003 -0.00002 0.00004 0.00029 -0.00015 -0.00014 0.00007 -0.00003 -0.00004 -0.00014 0.00008 0.00006 0.00011 0.00010 -0.00022 -0.00002 -0.00001 0.00003 0.00068 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-0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00000 0.00007 0.00000 -0.00026 -0.00026 -0.00027 -0.00018 -0.00018 -0.00019 0.00000 0.00001 -0.00007 -0.00006 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00002 -0.00009 -0.00010 -0.00009 -0.00007 -0.00008 -0.00007 -0.00008 -0.00009 -0.00008 0.00012 0.00013 0.00012 0.00009 0.00010 0.00009 0.00010 0.00012 0.00010 0.00005 -0.00003 0.00006 -0.00002 0.00005 -0.00003 -0.00018 -0.00019 -0.00018 -0.00019 -0.00020 -0.00019 -0.00017 -0.00018 -0.00017 -0.00005 -0.00008 0.00002 -0.00001 0.00007 0.00004 -0.00001 -0.00003 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00001 -0.00000 0.00001 0.00003 0.00001 -0.00001 0.00004 0.00002 0.00002 -0.00001 0.00001 -0.00002 -0.00004 -0.00001 -0.00001 0.00002 3.34673 3.33375 2.57418 2.76562 2.53640 2.49856 2.51058 2.57290 2.91573 2.91750 2.87013 2.06148 2.90264 2.06955 2.06981 2.05842 2.06068 2.64276 2.64813 2.89583 2.07028 2.07219 2.63413 2.62405 2.04704 2.06889 2.06327 2.06786 2.62091 2.04314 2.62752 2.04491 2.03768 2.03873 2.13444 1.90917 2.23266 1.79253 1.78980 1.90635 1.99736 1.87184 1.91940 1.86423 1.89952 2.01150 1.91946 1.86837 1.91769 1.88544 1.85389 1.96003 1.86670 1.88403 1.94142 1.91414 1.89527 2.16004 2.09150 2.03108 2.01990 1.87599 1.90041 1.89477 1.91158 1.85387 2.11488 2.02544 2.14274 2.14068 2.07347 2.06903 1.93752 1.95855 1.92739 1.87808 1.88236 1.87696 2.06401 2.10709 2.11208 2.06779 2.10776 2.10763 1.92935 2.14273 2.21107 2.07626 2.08691 2.12001 2.00377 2.12482 2.15458 3.03947 0.01469 -1.79258 0.34190 2.37844 1.20919 -2.93952 -0.90298 -0.01760 3.13240 -3.03397 0.11603 -0.00748 3.12943 0.01206 -3.13835 -0.00257 -3.13939 2.85329 -1.25088 0.75596 -1.26971 0.90931 2.91614 0.83907 3.01809 -1.25826 -3.13315 1.05851 -1.03838 0.94450 -1.14703 3.03927 -1.11406 3.07760 0.98071 2.22011 -0.95926 -1.90989 1.19393 0.12671 -3.05267 1.22479 -2.93801 -0.93677 -0.95515 1.16523 -3.11671 -2.97044 -0.85006 1.15118 -0.04201 3.11752 3.13617 0.01250 -3.11838 0.02039 -0.01184 3.12693 0.92394 -1.17840 3.01087 -1.18635 2.99449 0.90058 3.07967 0.97732 -1.11659 -3.13043 0.01021 -0.00592 3.13473 0.00464 -3.13871 -3.13414 0.00570 3.14144 -0.00203 0.00079 3.14051 -3.14084 0.00264 0.00251 -3.13720 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000760 0.000181 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.332522e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.771 1.7641 1.3622 1.4635 1.3422 1.3222 1.3285 1.3615 1.5429 1.5439 1.5188 1.0909 1.536 1.0952 1.0953 1.0893 1.0905 1.3985 1.4013 1.5324 1.0955 1.0966 1.3939 1.3886 1.0832 1.0948 1.0918 1.0943 1.3869 1.0812 1.3904 1.0821 1.0783 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 122.2952 109.3873 127.9213 102.7046 102.5483 109.226 114.4389 107.2491 109.9728 106.813 108.8351 115.2504 109.9764 107.0486 109.8764 108.0283 106.2201 112.301 106.9546 107.9475 111.2348 109.6719 108.5909 123.761 119.8332 116.373 115.7324 107.4864 108.8854 108.5624 109.5251 106.2187 121.1739 116.0498 122.7689 122.6516 118.8006 118.5476 111.0111 112.2167 110.4315 107.6061 107.8513 107.5425 118.2599 120.7269 121.0132 118.476 120.7661 120.7579 110.5434 122.7692 126.6855 118.9617 119.5714 121.4668 114.8075 121.7436 123.4483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 174.1447 0.8418 -102.6919 19.6045 136.2899 69.292 -168.4116 -51.7262 -1.0084 179.4727 -173.8297 6.6515 -0.4282 179.3021 0.6911 -179.8134 -0.1476 -179.8727 163.4866 -71.6643 43.3183 -72.7451 52.104 167.0866 48.0798 172.9289 -72.0885 -179.5232 60.6406 -59.5014 54.1105 -65.7257 174.1323 -63.8369 176.3268 56.1848 127.2006 -54.9594 -109.4318 68.4081 7.2568 -174.9032 70.1861 -168.3246 -53.6623 -54.7151 66.7743 -178.5634 -170.1841 -48.6948 65.9675 -2.4038 178.6253 179.6877 0.7168 -178.6738 1.166 -0.6781 179.1616 52.9419 -67.5138 172.5133 -67.9693 171.575 51.602 176.4559 56.0002 -63.9728 -179.3598 0.5854 -0.3398 179.6053 0.2649 -179.8345 -179.5752 0.3254 179.9897 -0.1158 0.0448 179.9392 -179.9546 0.1515 0.1447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0410554013 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.338277 0.000000 3.783953 6.303863 0.000000 4.404582 5.677924 1.335309 0.000000 3.931183 6.539611 2.174709 2.243998 0.000000 3.128734 6.036482 2.477987 3.361996 4.261319 0.000000 4.335214 6.841587 3.798015 4.626939 5.739648 1.531518 0.000000 4.033918 6.647523 1.446721 2.433422 3.575660 1.536011 2.497347 0.000000 2.728476 4.529497 2.824692 3.176296 4.217993 1.508984 2.561474 2.485278 0.000000 4.444680 7.142203 5.044069 5.899697 6.760002 2.583089 1.525687 3.879526 3.264060 0.000000 1.736834 3.975667 3.357559 3.612252 4.020204 2.555384 3.728470 3.488340 1.391837 4.084431 0.000000 3.992694 3.978469 3.489099 3.390991 4.970951 2.513384 3.080435 3.115285 1.393381 3.866430 2.368394 0.000000 4.352114 6.189490 5.641046 6.266162 7.172212 3.233673 2.581645 4.689991 3.199638 1.522462 3.747941 3.575648 0.000000 2.663283 2.689895 4.327378 4.192446 4.635474 3.836192 4.896650 4.642925 2.437282 5.173710 1.388062 2.760516 4.512328 0.000000 4.496481 2.701010 4.429721 3.999550 5.492980 3.803667 4.409893 4.361259 2.435106 4.995545 2.761021 1.382358 4.363673 2.407980 0.000000 3.454832 6.764133 1.332206 2.179750 1.311333 3.202126 4.621017 2.496219 3.539102 5.655863 3.613099 4.468097 6.250457 4.573487 5.284108 0.000000 3.954620 1.730203 4.771656 4.351472 5.329699 4.306517 5.155598 4.982233 2.799306 5.544855 2.382574 2.380905 4.768320 1.381778 1.385112 5.313715 0.000000 4.423409 5.839434 2.058929 1.307345 1.345514 4.249427 5.659920 3.451661 3.954866 6.811606 3.953737 4.338487 7.110773 4.358761 4.716497 2.062112 4.713442 0.000000 2.550249 6.503268 2.776407 3.862459 4.169795 1.091881 2.126158 2.130465 2.133006 2.706636 2.644972 3.400416 3.435798 4.030543 4.566337 3.038019 4.800156 4.490895 0.000000 5.039196 6.621688 4.126628 4.693509 6.172547 2.170523 1.093957 2.835615 2.768418 2.158617 4.087324 2.751254 2.823897 5.056676 4.030108 5.161029 5.016174 5.855600 3.042151 0.000000 4.984973 7.848119 3.962592 4.934487 5.955028 2.129670 1.093861 2.556141 3.455522 2.132437 4.598409 4.005418 3.486659 5.840337 5.372862 4.735907 6.145878 5.970869 2.502665 1.742699 0.000000 4.896522 6.648642 2.052269 2.516533 4.204474 2.180823 2.705221 1.088986 2.840014 4.209729 4.032569 2.962364 4.949827 5.011135 4.179928 3.317613 5.054022 3.752112 3.045573 2.611663 2.766447 0.000000 4.573206 7.710913 2.070988 3.222567 3.975599 2.162030 2.762874 1.089541 3.424831 4.076272 4.353501 4.143610 5.158958 5.595901 5.427474 2.760180 6.031714 4.095891 2.397380 3.269297 2.380394 1.757508 0.000000 5.525997 8.018338 5.875005 6.734184 7.701554 3.484741 2.126892 4.587777 4.248183 1.092746 5.152078 4.667188 2.138945 6.200972 5.792395 6.551423 6.463069 7.722471 3.662652 2.482418 2.363196 4.774612 4.642774 0.000000 4.103407 7.605262 5.131953 6.141501 6.640686 2.798764 2.148813 4.087649 3.628340 1.094037 4.190915 4.526890 2.151673 5.379489 5.644627 5.497408 5.994549 6.907322 2.474857 3.056453 2.474842 4.654301 4.118769 1.744405 0.000000 4.867468 4.820294 3.718291 3.642977 5.493509 2.701230 2.847357 3.051237 2.142353 3.828189 3.356703 1.082659 3.757165 3.842973 2.119416 4.882584 3.353893 4.785571 3.747116 2.184051 3.645598 2.566600 3.989816 4.428163 4.643452 0.000000 4.983861 5.841898 5.830416 6.267812 7.471292 3.550308 2.810572 4.859099 3.297439 2.173678 4.019431 3.222173 1.091633 4.585363 3.889129 6.618865 4.515050 7.212098 4.037876 2.613480 3.768524 4.885350 5.444116 2.547750 3.069135 3.235346 0.000000 3.441056 5.418438 5.265469 5.831417 6.543319 3.048950 2.943197 4.562788 2.671373 2.185879 2.867476 3.242501 1.089726 3.566679 3.876020 5.739223 4.003586 6.527234 3.124188 3.299993 3.927687 4.952008 5.146909 3.063207 2.493719 3.732672 1.759189 0.000000 5.008282 6.863226 6.664704 7.328924 8.120875 4.239913 3.507674 5.710174 4.234974 2.161080 4.612401 4.617491 1.090923 5.283051 5.283592 7.190696 5.577941 8.130270 4.289230 3.777585 4.275379 6.002665 6.095112 2.420548 2.519240 4.803136 1.760027 1.754303 0.000000 2.781406 2.840453 5.040483 4.908294 4.933437 4.702718 5.810098 5.505180 3.411426 5.957810 2.148751 3.841429 5.238931 1.080936 3.390129 5.039033 2.146974 4.816737 4.709010 6.061374 6.728828 5.969051 6.398871 7.005376 6.027578 4.923906 5.415497 4.208073 5.882565 0.000000 5.577352 2.859632 5.194513 4.610301 6.306932 4.655082 5.068906 5.077192 3.408449 5.681708 3.841883 2.142166 5.011505 3.390276 1.080906 6.151712 2.151046 5.380973 5.511272 4.487000 5.995254 4.691693 6.133895 6.353389 6.445816 2.438081 4.340481 4.671562 5.885573 4.287862 0.000000 3.387601 7.484504 2.121803 3.206278 2.134660 3.319921 4.623132 2.821071 3.946904 5.497739 3.975004 5.066050 6.231339 5.084322 5.987394 1.078368 5.979205 3.119342 2.830266 5.349289 4.605316 3.806457 2.748141 6.361618 5.145656 5.467561 6.754925 5.756106 7.081470 5.477937 6.913163 0.000000 5.168717 5.734906 3.097681 2.083973 2.134846 5.199075 6.585125 4.437792 4.706922 7.727096 4.594964 4.884852 7.904126 4.703145 4.992871 3.104236 4.894592 1.078730 5.493238 6.683307 6.950929 4.596554 5.123192 8.644288 7.874273 5.352110 7.924811 7.277312 8.924310 5.058089 5.527728 4.132478 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3820754 0.3157888 0.2318609 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.396548 0.000000 3.862801 6.523942 0.000000 4.489439 5.971587 1.362209 0.000000 4.062784 6.964326 2.195007 2.261085 0.000000 3.169876 6.089975 2.498028 3.435337 4.310696 0.000000 4.354287 6.871454 3.833943 4.742203 5.789464 1.542934 0.000000 4.111882 6.743650 1.463492 2.475417 3.615081 1.543872 2.516548 0.000000 2.767004 4.572033 2.908410 3.314394 4.375829 1.518795 2.574183 2.508414 0.000000 4.422522 7.126497 5.073977 6.011064 6.796239 2.600370 1.536013 3.906897 3.269792 0.000000 1.771006 4.012080 3.472875 3.762103 4.244998 2.573568 3.729611 3.542715 1.398484 4.053932 0.000000 4.038215 4.016740 3.601646 3.586533 5.180710 2.527462 3.104341 3.132176 1.401331 3.889371 2.379195 0.000000 4.364332 6.147454 5.716283 6.422063 7.292489 3.274739 2.598368 4.732904 3.223525 1.532410 3.732308 3.598676 0.000000 2.692162 2.721262 4.487794 4.402360 4.958723 3.861244 4.898693 4.712363 2.451329 5.132190 1.393929 2.776734 4.467618 0.000000 4.542447 2.732495 4.585103 4.246397 5.790428 3.824650 4.427074 4.400771 2.447773 4.996421 2.773040 1.388583 4.351295 2.422843 0.000000 3.570106 7.067796 1.342208 2.207033 1.328547 3.217618 4.625122 2.521463 3.648667 5.645749 3.783717 4.609498 6.313390 4.808235 5.488977 0.000000 3.988812 1.764133 4.943374 4.600491 5.675936 4.325897 5.157510 5.038933 2.807912 5.511304 2.386903 2.388006 4.720327 1.386927 1.390433 5.555054 0.000000 4.541226 6.270470 2.096658 1.322180 1.361522 4.333749 5.772051 3.506761 4.135184 6.917573 4.173395 4.585391 7.286480 4.675140 5.049585 2.098754 5.076954 0.000000 2.577777 6.549067 2.740084 3.868532 4.141859 1.090893 2.137500 2.132579 2.136959 2.727661 2.654986 3.411634 3.494269 4.046332 4.582746 2.984915 4.812317 4.497326 0.000000 5.060321 6.644626 4.189765 4.848842 6.265979 2.175911 1.095164 2.850149 2.775288 2.168544 4.084450 2.769239 2.819166 5.054524 4.040658 5.199417 5.012338 6.014646 3.048482 0.000000 5.006384 7.890355 3.974632 5.021763 5.957168 2.138051 1.095297 2.574663 3.470334 2.144847 4.607433 4.031141 3.503860 5.852914 5.397087 4.700162 6.158286 6.041260 2.509228 1.751909 0.000000 4.930671 6.663829 2.063509 2.538876 4.234079 2.188205 2.772753 1.089271 2.813281 4.277987 4.024879 2.919286 4.995230 5.007750 4.148882 3.340585 5.034846 3.789264 3.052493 2.673474 2.866993 0.000000 4.694369 7.812610 2.077129 3.242903 4.000677 2.169363 2.740470 1.090468 3.451337 4.078766 4.429933 4.145387 5.182230 5.683991 5.455478 2.779216 6.092257 4.128992 2.430776 3.227384 2.346657 1.770029 0.000000 5.499368 8.019508 5.903238 6.857759 7.724502 3.501828 2.137951 4.613610 4.266651 1.095546 5.131166 4.712772 2.148806 6.171584 5.817581 6.523807 6.448141 7.831605 3.673687 2.512057 2.366078 4.866147 4.623572 0.000000 4.025296 7.550947 5.114864 6.189848 6.603084 2.793932 2.156878 4.102967 3.599438 1.096556 4.117141 4.519873 2.161930 5.293729 5.614006 5.429010 5.923072 6.937601 2.472804 3.065314 2.500723 4.712065 4.138759 1.753205 0.000000 4.908526 4.862912 3.792592 3.806113 5.649249 2.704057 2.881830 3.033868 2.144707 3.879887 3.365032 1.083246 3.807348 3.859898 2.130550 4.974237 3.365405 4.986162 3.750297 2.222711 3.676095 2.504076 3.941954 4.509365 4.667928 0.000000 5.044610 5.855495 5.944156 6.479947 7.654790 3.604557 2.823537 4.908378 3.360618 2.179443 4.056280 3.286226 1.094812 4.602151 3.924139 6.728270 4.524264 7.456525 4.104586 2.602307 3.771249 4.931408 5.451769 2.548838 3.077633 3.317428 0.000000 3.464123 5.331895 5.330579 5.955631 6.673388 3.078423 2.947827 4.593538 2.663751 2.192179 2.828007 3.213582 1.091835 3.485876 3.808093 5.817587 3.906825 6.687149 3.189625 3.269272 3.942097 4.954600 5.181696 3.072381 2.503119 3.725650 1.764607 0.000000 4.987209 6.796560 6.727000 7.474468 8.216597 4.275736 3.527424 5.751584 4.252588 2.171737 4.578463 4.643833 1.094266 5.214400 5.270337 7.230467 5.515337 8.288998 4.338187 3.786233 4.295863 6.056433 6.118950 2.434962 2.528249 4.865599 1.769329 1.763449 0.000000 2.803337 2.865422 5.203112 5.106223 5.277259 4.729418 5.807482 5.583196 3.426385 5.902483 2.156867 3.857903 5.180434 1.081182 3.404535 5.289454 2.153540 5.131520 4.727144 6.054670 6.737651 5.972636 6.505669 6.957122 5.924874 4.941076 5.420413 4.124656 5.790064 0.000000 5.624424 2.878631 5.353748 4.866891 6.612291 4.680608 5.096740 5.115716 3.425059 5.697491 3.855156 2.153237 5.006614 3.403161 1.082122 6.359363 2.154820 5.726475 5.532123 4.510581 6.030070 4.663718 6.152775 6.398791 6.431973 2.459897 4.377988 4.606692 5.884082 4.299176 0.000000 3.499924 7.737658 2.128604 3.233929 2.153937 3.301095 4.568506 2.838600 4.015886 5.421219 4.112232 5.156977 6.232459 5.277566 6.136644 1.078295 6.167924 3.155740 2.753002 5.325038 4.511856 3.829058 2.777307 6.255005 5.018810 5.510235 6.793024 5.791834 7.055183 5.697465 7.063832 0.000000 5.283048 6.256632 3.136735 2.100720 2.153348 5.294224 6.719621 4.494922 4.902935 7.858334 4.826874 5.167786 8.111870 5.057177 5.386888 3.141007 5.323700 1.078850 5.506078 6.873728 7.040032 4.636139 5.154428 8.784847 7.920261 5.592545 8.214031 7.461953 9.116926 5.412528 5.948993 4.169410 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3791445 0.2973506 0.2218836 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= 518 518 518 518 518 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1583.2833503025 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0396368988 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 520 A 502 A 502 802 520 74 74 1588.1363107408 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0402833750 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 520 A 502 A 502 802 520 74 74 1585.5409075698 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0399889138 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 520 A 502 A 502 802 520 74 74 1586.5633222575 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400721645 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 520 A 502 A 502 802 520 74 74 1587.1522127823 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0401095060 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 520 A 502 A 502 802 520 74 74 1587.1770503135 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0401275378 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 520 A 502 A 502 802 520 74 74 1586.8801206299 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400985458 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 520 A 502 A 502 802 520 74 74 1586.7205228151 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400902154 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 520 A 502 A 502 802 520 74 74 1586.5338886515 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400751647 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 520 A 502 A 502 802 520 74 74 1586.8754322042 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0401029223 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 520 A 502 A 502 802 520 74 74 1586.6185041114 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400868942 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 520 A 502 A 502 802 520 74 74 1586.5977941283 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400842900 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 520 A 502 A 502 802 520 74 74 1586.8579375613 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0401017430 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 520 A 502 A 502 802 520 74 74 1586.6114462461 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400856566 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= 502 RedAO= T EigKep= 1.32D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.87D-07 NBFU= 500 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= 518 518 518 518 518 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1588.85713944867 -1589.04983961730 -0.192700168634 -1589.31663212906 -0.266792511758 -1589.32881785669 -0.012185727631 -1589.33781518581 -0.008997329121 -1589.33812339513 -0.000308209313 -1589.33816945589 -0.000046060758 -1589.33817277102 -0.000003315136 -1589.33817302963 -0.000000258609 -1589.33817307027 -0.000000040638 -1589.33817307422 -0.000000003950 -1589.33817307475 -0.000000000537 -1589.33817307467 0.000000000085 -1589.33817307474 -0.000000000066 -1589.33817307482 -0.000000000087 -1589.33817307 15 1.584781834733e+03 -6.959681159282e+03 2.176317664901e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. -1.64809090e+00 2.01562010e+00 -8.91158065e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005082847 -0.004307046 0.013618811 0.014819311 0.003301668 -0.000067632 -0.012452190 0.003657366 0.001457810 0.009063669 0.004410616 -0.015909368 0.006483155 -0.010348476 0.009443591 -0.002360229 0.000218644 0.002080674 -0.003162766 0.000342654 -0.003302471 -0.007715071 0.002225543 -0.004926397 -0.001562124 0.000711673 -0.000874389 -0.002888205 0.001094454 0.000957808 0.002863639 0.002209000 -0.005123176 -0.001709530 0.001701813 -0.005144167 0.002689658 0.002713752 0.001546393 0.003057198 -0.000543120 0.004474165 0.000958876 0.001765569 -0.004747485 -0.013921787 0.000624404 0.009670471 -0.007313285 -0.001549598 0.000018042 0.016982044 -0.008856242 -0.002375612 0.000682417 -0.000384498 -0.000509321 0.001111653 0.000258411 -0.000513199 -0.001100580 -0.001004939 -0.000107405 0.001313982 0.000650827 -0.000369087 -0.000655809 -0.000782747 0.000909488 -0.001400523 0.001261464 -0.000951923 -0.000291043 -0.000948413 0.001657298 -0.000822792 -0.000468320 -0.000083620 0.000746301 0.000164920 -0.002071365 0.001103802 -0.001326879 0.000633740 -0.000861615 0.001912786 0.001286081 0.000329259 -0.000057620 0.000414126 0.000990923 0.000348520 -0.000587825 -0.000367190 0.001089810 -0.000393595 0.000471700 -0.000085995 -0.000110464 0.016982044 0.004772003 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.34160528961 -1589.34168255461 -0.000077264999 -1589.34168318232 -0.000000627709 -1589.34168356664 -0.000000384325 -1589.34168362250 -0.000000055857 -1589.34168363214 -0.000000009646 -1589.34168363297 -0.000000000823 -1589.34168363304 -0.000000000071 -1589.34168363311 -0.000000000075 -1589.34168363289 0.000000000221 -1589.34168363 10 1.584196814711e+03 -6.913827210307e+03 2.153712055820e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75528.400S Tue Jul 27 21:53:41 2021 -9.65215208e-01 2.44497612e+00 -9.98702057e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1589.3416836 4.126E-9 3.249E-6 8.5862768,-10.9654517,2.3791749,0.7549062,2.0034777,-0.4454276 C01 [X(C13H15Cl2N3)] -2.3069203 1.288058 -0.9622786 0.000003002 -0.000000914 0.000002566 0.000004942 0.000004617 -0.000006173 0.000005750 -0.000006684 0.000003746 -0.000002388 -0.000000136 0.000000441 0.000003729 0.000000145 -0.000001269 -0.000000311 -0.000001848 0.000000836 -0.000001308 -0.000003656 0.000003057 -0.000001214 0.000001472 -0.000000921 -0.000000242 0.000006185 0.000000398 -0.000001693 -0.000001903 0.000002777 0.000007783 0.000003789 -0.000006583 -0.000005157 -0.000000490 0.000000013 -0.000003204 -0.000001805 -0.000000483 0.000001166 0.000000291 0.000000415 0.000004134 0.000002508 -0.000000605 0.000006824 0.000000679 -0.000000897 -0.000012273 0.000001628 -0.000008566 -0.000002857 0.000003701 -0.000001165 0.000002336 0.000000281 0.000001458 -0.000005650 -0.000000954 0.000003351 -0.000002516 -0.000002037 0.000003362 -0.000000490 -0.000001149 0.000001709 0.000000501 -0.000003145 0.000002596 -0.000001943 -0.000001674 0.000003371 -0.000000012 -0.000002295 0.000002669 -0.000001045 -0.000000158 -0.000000934 -0.000002315 -0.000000723 0.000000723 0.000000175 0.000000275 0.000000638 -0.000001081 -0.000001134 0.000001623 0.000002426 0.000002403 -0.000004587 -0.000004827 0.000001732 -0.000004108 0.000004799 -0.000001174 0.000002597 0.000002958 0.000002170 -0.000002053 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DEPAZ02 PAULAPLA Optimization penconazole CONF8 water EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization penconazole CONF8 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF8/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.771 1.7641 1.3622 1.4635 1.3422 1.3222 1.3285 1.3615 1.5429 1.5439 1.5188 1.0909 1.536 1.0952 1.0953 1.0893 1.0905 1.3985 1.4013 1.5324 1.0955 1.0966 1.3939 1.3886 1.0832 1.0948 1.0918 1.0943 1.3869 1.0812 1.3904 1.0821 1.0783 1.0788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 122.2952 109.3873 127.9213 102.7046 102.5483 109.226 114.4389 107.2491 109.9728 106.813 108.8351 115.2504 109.9764 107.0486 109.8764 108.0283 106.2201 112.301 106.9546 107.9475 111.2348 109.6719 108.5909 123.761 119.8332 116.373 115.7324 107.4864 108.8854 108.5624 109.5251 106.2187 121.1739 116.0498 122.7689 122.6516 118.8006 118.5476 111.0111 112.2167 110.4315 107.6061 107.8513 107.5425 118.2599 120.7269 121.0132 118.476 120.7661 120.7579 110.5434 122.7692 126.6855 118.9617 119.5714 121.4668 114.8075 121.7436 123.4483 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 174.1447 0.8418 -102.6919 19.6045 136.2899 69.292 -168.4116 -51.7262 -1.0084 179.4727 -173.8297 6.6515 -0.4282 179.3021 0.6911 -179.8134 -0.1476 -179.8727 163.4866 -71.6643 43.3183 -72.7451 52.104 167.0866 48.0798 172.9289 -72.0885 -179.5232 60.6406 -59.5014 54.1105 -65.7257 174.1323 -63.8369 176.3268 56.1848 127.2006 -54.9594 -109.4318 68.4081 7.2568 -174.9032 70.1861 -168.3246 -53.6623 -54.7151 66.7743 -178.5634 -170.1841 -48.6948 65.9675 -2.4038 178.6253 179.6877 0.7168 -178.6738 1.166 -0.6781 179.1616 52.9419 -67.5138 172.5133 -67.9693 171.575 51.602 176.4559 56.0002 -63.9728 -179.3598 0.5854 -0.3398 179.6053 0.2649 -179.8345 -179.5752 0.3254 179.9897 -0.1158 0.0448 179.9392 -179.9546 0.1515 0.1447 -179.7491 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00154 0.00242 0.00269 0.00408 0.00478 0.00738 0.00986 0.01574 0.01705 0.01758 0.02102 0.02276 0.02422 0.02500 0.02691 0.02892 0.03104 0.03418 0.03644 0.03779 0.03856 0.04056 0.04306 0.04457 0.04519 0.04641 0.05017 0.05265 0.05635 0.05834 0.07261 0.07299 0.07556 0.08243 0.10627 0.11075 0.11356 0.11688 0.11892 0.11974 0.11996 0.12420 0.12558 0.13927 0.14822 0.15293 0.15632 0.16829 0.17056 0.17780 0.18497 0.19626 0.20610 0.21242 0.22222 0.23340 0.24157 0.24836 0.25014 0.25273 0.25366 0.26766 0.28136 0.28667 0.31135 0.32163 0.32482 0.32663 0.32865 0.32998 0.33056 0.33346 0.33642 0.34091 0.34144 0.34956 0.35574 0.36277 0.36503 0.36561 0.36757 0.37171 0.37466 0.39820 0.41486 0.41791 0.41988 0.44528 0.46490 0.48696 0.49253 0.50709 0.54844 Angle between quadratic step and forces= 74.77 degrees. 1 2 0.00020401 0.00000003 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34672 3.33373 2.57420 2.76560 2.53641 2.49856 2.51059 2.57290 2.91572 2.91750 2.87011 2.06149 2.90264 2.06956 2.06981 2.05842 2.06069 2.64275 2.64813 2.89584 2.07028 2.07219 2.63414 2.62404 2.04704 2.06889 2.06327 2.06786 2.62091 2.04314 2.62754 2.04491 2.03768 2.03873 2.13445 1.90917 2.23265 1.79253 1.78981 1.90635 1.99734 1.87185 1.91939 1.86424 1.89953 2.01150 1.91945 1.86835 1.91770 1.88545 1.85389 1.96002 1.86671 1.88404 1.94141 1.91414 1.89527 2.16004 2.09148 2.03109 2.01991 1.87599 1.90041 1.89477 1.91157 1.85387 2.11488 2.02545 2.14272 2.14067 2.07346 2.06905 1.93751 1.95855 1.92739 1.87808 1.88236 1.87697 2.06402 2.10708 2.11208 2.06780 2.10777 2.10762 1.92935 2.14273 2.21108 2.07627 2.08691 2.12000 2.00377 2.12483 2.15458 3.03940 0.01469 -1.79231 0.34216 2.37871 1.20937 -2.93934 -0.90279 -0.01760 3.13239 -3.03390 0.11609 -0.00747 3.12941 0.01206 -3.13834 -0.00258 -3.13937 2.85338 -1.25078 0.75605 -1.26964 0.90939 2.91621 0.83915 3.01818 -1.25818 -3.13327 1.05838 -1.03850 0.94441 -1.14713 3.03918 -1.11416 3.07748 0.98061 2.22007 -0.95922 -1.90995 1.19395 0.12666 -3.05264 1.22498 -2.93782 -0.93658 -0.95496 1.16543 -3.11652 -2.97027 -0.84988 1.15135 -0.04195 3.11760 3.13614 0.01251 -3.11845 0.02035 -0.01183 3.12696 0.92401 -1.17834 3.01092 -1.18629 2.99455 0.90063 3.07974 0.97739 -1.11654 -3.13042 0.01022 -0.00593 3.13470 0.00462 -3.13870 -3.13418 0.00568 3.14141 -0.00202 0.00078 3.14053 -3.14080 0.00264 0.00253 -3.13721 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00011 -0.00001 -0.00029 -0.00031 -0.00032 -0.00016 -0.00017 -0.00018 0.00000 0.00001 -0.00012 -0.00011 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 0.00007 0.00010 0.00009 0.00006 0.00008 0.00008 0.00006 0.00009 0.00008 0.00013 0.00002 0.00012 0.00001 0.00013 0.00002 -0.00025 -0.00025 -0.00025 -0.00026 -0.00026 -0.00026 -0.00024 -0.00024 -0.00024 -0.00010 -0.00012 0.00000 -0.00001 0.00010 0.00007 0.00000 -0.00003 -0.00007 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00004 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00002 -0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00002 -0.00000 -0.00000 -0.00002 0.00003 -0.00001 -0.00001 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00002 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00011 -0.00001 -0.00029 -0.00031 -0.00032 -0.00016 -0.00017 -0.00018 0.00000 0.00001 -0.00012 -0.00011 0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 -0.00008 -0.00008 -0.00008 -0.00008 -0.00009 -0.00009 -0.00008 -0.00009 -0.00009 0.00007 0.00010 0.00009 0.00006 0.00008 0.00008 0.00006 0.00009 0.00008 0.00013 0.00002 0.00012 0.00001 0.00013 0.00002 -0.00025 -0.00025 -0.00025 -0.00026 -0.00026 -0.00026 -0.00024 -0.00024 -0.00024 -0.00010 -0.00012 0.00000 -0.00001 0.00010 0.00007 0.00000 -0.00003 -0.00007 -0.00006 -0.00005 -0.00006 -0.00006 -0.00005 -0.00007 -0.00007 -0.00006 -0.00000 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00004 0.00002 0.00003 -0.00000 0.00001 -0.00001 -0.00004 -0.00001 -0.00002 0.00001 3.34674 3.33376 2.57419 2.76561 2.53640 2.49855 2.51059 2.57290 2.91573 2.91750 2.87012 2.06149 2.90264 2.06955 2.06981 2.05842 2.06069 2.64276 2.64813 2.89583 2.07028 2.07219 2.63413 2.62405 2.04704 2.06889 2.06327 2.06786 2.62091 2.04314 2.62752 2.04491 2.03768 2.03873 2.13444 1.90917 2.23267 1.79253 1.78980 1.90634 1.99736 1.87184 1.91938 1.86426 1.89952 2.01150 1.91946 1.86836 1.91769 1.88544 1.85388 1.96004 1.86669 1.88404 1.94140 1.91414 1.89527 2.16004 2.09149 2.03108 2.01991 1.87599 1.90041 1.89477 1.91158 1.85387 2.11488 2.02544 2.14274 2.14068 2.07348 2.06903 1.93752 1.95855 1.92740 1.87807 1.88236 1.87696 2.06401 2.10709 2.11209 2.06779 2.10776 2.10764 1.92935 2.14273 2.21107 2.07626 2.08691 2.12001 2.00377 2.12483 2.15458 3.03951 0.01469 -1.79261 0.34185 2.37839 1.20922 -2.93951 -0.90297 -0.01760 3.13240 -3.03402 0.11598 -0.00747 3.12943 0.01206 -3.13834 -0.00258 -3.13939 2.85330 -1.25086 0.75597 -1.26973 0.90930 2.91612 0.83907 3.01809 -1.25827 -3.13320 1.05847 -1.03840 0.94446 -1.14705 3.03926 -1.11410 3.07757 0.98069 2.22020 -0.95920 -1.90983 1.19396 0.12678 -3.05262 1.22472 -2.93807 -0.93683 -0.95522 1.16517 -3.11678 -2.97051 -0.85012 1.15111 -0.04205 3.11748 3.13615 0.01250 -3.11835 0.02042 -0.01183 3.12693 0.92394 -1.17840 3.01087 -1.18635 2.99449 0.90058 3.07967 0.97732 -1.11659 -3.13042 0.01023 -0.00592 3.13473 0.00463 -3.13871 -3.13414 0.00570 3.14144 -0.00202 0.00080 3.14052 -3.14084 0.00264 0.00251 -3.13721 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000887 0.000204 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.796129e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.771 1.7641 1.3622 1.4635 1.3422 1.3222 1.3285 1.3615 1.5429 1.5439 1.5188 1.0909 1.536 1.0952 1.0953 1.0893 1.0905 1.3985 1.4013 1.5324 1.0955 1.0966 1.3939 1.3886 1.0832 1.0948 1.0918 1.0943 1.3869 1.0812 1.3904 1.0821 1.0783 1.0788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 122.2952 109.3873 127.9213 102.7046 102.5483 109.226 114.4389 107.2491 109.9728 106.813 108.8351 115.2504 109.9764 107.0486 109.8764 108.0283 106.2201 112.301 106.9546 107.9475 111.2348 109.6719 108.5909 123.761 119.8332 116.373 115.7324 107.4864 108.8854 108.5624 109.5251 106.2187 121.1739 116.0498 122.7689 122.6516 118.8006 118.5476 111.0111 112.2167 110.4315 107.6061 107.8513 107.5425 118.2599 120.7269 121.0132 118.476 120.7661 120.7579 110.5434 122.7692 126.6855 118.9617 119.5714 121.4668 114.8075 121.7436 123.4483 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 174.1447 0.8418 -102.6919 19.6045 136.2899 69.292 -168.4116 -51.7262 -1.0084 179.4727 -173.8297 6.6515 -0.4282 179.3021 0.6911 -179.8134 -0.1476 -179.8727 163.4866 -71.6643 43.3183 -72.7451 52.104 167.0866 48.0798 172.9289 -72.0885 -179.5232 60.6406 -59.5014 54.1105 -65.7257 174.1323 -63.8369 176.3268 56.1848 127.2006 -54.9594 -109.4318 68.4081 7.2568 -174.9032 70.1861 -168.3246 -53.6623 -54.7151 66.7743 -178.5634 -170.1841 -48.6948 65.9675 -2.4038 178.6253 179.6877 0.7168 -178.6738 1.166 -0.6781 179.1616 52.9419 -67.5138 172.5133 -67.9693 171.575 51.602 176.4559 56.0002 -63.9728 -179.3598 0.5854 -0.3398 179.6053 0.2649 -179.8345 -179.5752 0.3254 179.9897 -0.1158 0.0448 179.9392 -179.9546 0.1515 0.1447 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1586.6114462461 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400856566 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.396548 0.000000 3.862801 6.523942 0.000000 4.489439 5.971587 1.362209 0.000000 4.062784 6.964326 2.195007 2.261085 0.000000 3.169876 6.089975 2.498028 3.435337 4.310696 0.000000 4.354287 6.871454 3.833943 4.742203 5.789464 1.542934 0.000000 4.111882 6.743650 1.463492 2.475417 3.615081 1.543872 2.516548 0.000000 2.767004 4.572033 2.908410 3.314394 4.375829 1.518795 2.574183 2.508414 0.000000 4.422522 7.126497 5.073977 6.011064 6.796239 2.600370 1.536013 3.906897 3.269792 0.000000 1.771006 4.012080 3.472875 3.762103 4.244998 2.573568 3.729611 3.542715 1.398484 4.053932 0.000000 4.038215 4.016740 3.601646 3.586533 5.180710 2.527462 3.104341 3.132176 1.401331 3.889371 2.379195 0.000000 4.364332 6.147454 5.716283 6.422063 7.292489 3.274739 2.598368 4.732904 3.223525 1.532410 3.732308 3.598676 0.000000 2.692162 2.721262 4.487794 4.402360 4.958723 3.861244 4.898693 4.712363 2.451329 5.132190 1.393929 2.776734 4.467618 0.000000 4.542447 2.732495 4.585103 4.246397 5.790428 3.824650 4.427074 4.400771 2.447773 4.996421 2.773040 1.388583 4.351295 2.422843 0.000000 3.570106 7.067796 1.342208 2.207033 1.328547 3.217618 4.625122 2.521463 3.648667 5.645749 3.783717 4.609498 6.313390 4.808235 5.488977 0.000000 3.988812 1.764133 4.943374 4.600491 5.675936 4.325897 5.157510 5.038933 2.807912 5.511304 2.386903 2.388006 4.720327 1.386927 1.390433 5.555054 0.000000 4.541226 6.270470 2.096658 1.322180 1.361522 4.333749 5.772051 3.506761 4.135184 6.917573 4.173395 4.585391 7.286480 4.675140 5.049585 2.098754 5.076954 0.000000 2.577777 6.549067 2.740084 3.868532 4.141859 1.090893 2.137500 2.132579 2.136959 2.727661 2.654986 3.411634 3.494269 4.046332 4.582746 2.984915 4.812317 4.497326 0.000000 5.060321 6.644626 4.189765 4.848842 6.265979 2.175911 1.095164 2.850149 2.775288 2.168544 4.084450 2.769239 2.819166 5.054524 4.040658 5.199417 5.012338 6.014646 3.048482 0.000000 5.006384 7.890355 3.974632 5.021763 5.957168 2.138051 1.095297 2.574663 3.470334 2.144847 4.607433 4.031141 3.503860 5.852914 5.397087 4.700162 6.158286 6.041260 2.509228 1.751909 0.000000 4.930671 6.663829 2.063509 2.538876 4.234079 2.188205 2.772753 1.089271 2.813281 4.277987 4.024879 2.919286 4.995230 5.007750 4.148882 3.340585 5.034846 3.789264 3.052493 2.673474 2.866993 0.000000 4.694369 7.812610 2.077129 3.242903 4.000677 2.169363 2.740470 1.090468 3.451337 4.078766 4.429933 4.145387 5.182230 5.683991 5.455478 2.779216 6.092257 4.128992 2.430776 3.227384 2.346657 1.770029 0.000000 5.499368 8.019508 5.903238 6.857759 7.724502 3.501828 2.137951 4.613610 4.266651 1.095546 5.131166 4.712772 2.148806 6.171584 5.817581 6.523807 6.448141 7.831605 3.673687 2.512057 2.366078 4.866147 4.623572 0.000000 4.025296 7.550947 5.114864 6.189848 6.603084 2.793932 2.156878 4.102967 3.599438 1.096556 4.117141 4.519873 2.161930 5.293729 5.614006 5.429010 5.923072 6.937601 2.472804 3.065314 2.500723 4.712065 4.138759 1.753205 0.000000 4.908526 4.862912 3.792592 3.806113 5.649249 2.704057 2.881830 3.033868 2.144707 3.879887 3.365032 1.083246 3.807348 3.859898 2.130550 4.974237 3.365405 4.986162 3.750297 2.222711 3.676095 2.504076 3.941954 4.509365 4.667928 0.000000 5.044610 5.855495 5.944156 6.479947 7.654790 3.604557 2.823537 4.908378 3.360618 2.179443 4.056280 3.286226 1.094812 4.602151 3.924139 6.728270 4.524264 7.456525 4.104586 2.602307 3.771249 4.931408 5.451769 2.548838 3.077633 3.317428 0.000000 3.464123 5.331895 5.330579 5.955631 6.673388 3.078423 2.947827 4.593538 2.663751 2.192179 2.828007 3.213582 1.091835 3.485876 3.808093 5.817587 3.906825 6.687149 3.189625 3.269272 3.942097 4.954600 5.181696 3.072381 2.503119 3.725650 1.764607 0.000000 4.987209 6.796560 6.727000 7.474468 8.216597 4.275736 3.527424 5.751584 4.252588 2.171737 4.578463 4.643833 1.094266 5.214400 5.270337 7.230467 5.515337 8.288998 4.338187 3.786233 4.295863 6.056433 6.118950 2.434962 2.528249 4.865599 1.769329 1.763449 0.000000 2.803337 2.865422 5.203112 5.106223 5.277259 4.729418 5.807482 5.583196 3.426385 5.902483 2.156867 3.857903 5.180434 1.081182 3.404535 5.289454 2.153540 5.131520 4.727144 6.054670 6.737651 5.972636 6.505669 6.957122 5.924874 4.941076 5.420413 4.124656 5.790064 0.000000 5.624424 2.878631 5.353748 4.866891 6.612291 4.680608 5.096740 5.115716 3.425059 5.697491 3.855156 2.153237 5.006614 3.403161 1.082122 6.359363 2.154820 5.726475 5.532123 4.510581 6.030070 4.663718 6.152775 6.398791 6.431973 2.459897 4.377988 4.606692 5.884082 4.299176 0.000000 3.499924 7.737658 2.128604 3.233929 2.153937 3.301095 4.568506 2.838600 4.015886 5.421219 4.112232 5.156977 6.232459 5.277566 6.136644 1.078295 6.167924 3.155740 2.753002 5.325038 4.511856 3.829058 2.777307 6.255005 5.018810 5.510235 6.793024 5.791834 7.055183 5.697465 7.063832 0.000000 5.283048 6.256632 3.136735 2.100720 2.153348 5.294224 6.719621 4.494922 4.902935 7.858334 4.826874 5.167786 8.111870 5.057177 5.386888 3.141007 5.323700 1.078850 5.506078 6.873728 7.040032 4.636139 5.154428 8.784847 7.920261 5.592545 8.214031 7.461953 9.116926 5.412528 5.948993 4.169410 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3791445 0.2973506 0.2218836 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 1.32D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.87D-07 NBFU= 500 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= 518 518 518 518 518 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34168363293 -1589.34168363 1 1.584196814199e+03 -6.913827213926e+03 2.153712059950e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 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. 10185 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= 850000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 1.95D+02 5.56D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 2.88D+01 8.96D-01. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.64D-01 4.08D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.26D-03 3.14D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.39D-06 2.28D-04. 89 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.37D-09 9.45D-06. 38 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.04D-11 2.92D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.50D-14 1.12D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 625 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 274.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 290.234 -38.699 253.773 -23.854 -17.970 279.878 303.553 -44.330 261.953 -30.479 -22.513 310.983 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT52921.200S Tue Jul 27 22:49:02 2021 -9.65215561e-01 2.44497614e+00 -9.98701895e-01 2.90234397e+02 -3.86989094e+01 2.53773408e+02 -2.38539864e+01 -1.79701631e+01 2.79878379e+02 -5.0740 -0.0024 -0.0009 -0.0006 6.2794 14.8402 25.8708 30.9201 42.1437 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.8679 30.8619 42.1413 64.2584 69.0932 87.7491 115.4285 145.5754 164.7994 173.8286 194.1115 218.3246 255.5143 296.7438 333.7233 356.8335 378.4014 393.3381 399.6108 412.5250 460.0934 518.5212 533.7196 589.0457 642.9914 662.7045 687.2491 693.5930 728.2792 738.5946 789.4480 808.7688 843.0364 864.2015 884.3557 888.6823 900.8992 904.7319 909.7540 971.6595 985.6178 1003.4034 1025.6377 1037.5533 1054.1849 1090.9043 1100.9026 1119.6699 1121.4749 1131.1519 1166.1874 1187.8836 1217.6677 1230.0897 1245.5963 1276.0565 1292.8064 1298.0256 1310.4539 1319.4858 1334.5793 1373.2928 1378.3879 1387.0383 1387.9858 1402.4244 1412.4667 1419.8932 1462.2651 1468.9790 1479.4097 1485.5547 1490.7420 1493.5989 1501.9075 1536.2291 1593.9887 1621.9788 3008.7070 3020.4169 3021.4741 3041.9448 3055.7269 3076.0049 3083.5484 3085.4967 3102.2756 3143.9678 3189.1565 3209.9687 3217.1905 3259.7902 3268.9332 9.2570 5.8728 3.7910 4.7517 4.5145 3.1748 3.4471 5.5003 5.8669 6.6443 3.2270 5.1829 2.2372 1.6160 5.0308 5.7484 2.4411 6.8725 2.7552 7.8261 3.0703 3.0426 4.5566 3.1093 4.2587 3.7572 3.5761 5.2596 4.7176 3.2460 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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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF8/opt-b #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 penconazole CONF8 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1586.6114462461 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400856566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.396548 0.000000 3.862801 6.523942 0.000000 4.489439 5.971587 1.362209 0.000000 4.062784 6.964326 2.195007 2.261085 0.000000 3.169876 6.089975 2.498028 3.435337 4.310696 0.000000 4.354287 6.871454 3.833943 4.742203 5.789464 1.542934 0.000000 4.111882 6.743650 1.463492 2.475417 3.615081 1.543872 2.516548 0.000000 2.767004 4.572033 2.908410 3.314394 4.375829 1.518795 2.574183 2.508414 0.000000 4.422522 7.126497 5.073977 6.011064 6.796239 2.600370 1.536013 3.906897 3.269792 0.000000 1.771006 4.012080 3.472875 3.762103 4.244998 2.573568 3.729611 3.542715 1.398484 4.053932 0.000000 4.038215 4.016740 3.601646 3.586533 5.180710 2.527462 3.104341 3.132176 1.401331 3.889371 2.379195 0.000000 4.364332 6.147454 5.716283 6.422063 7.292489 3.274739 2.598368 4.732904 3.223525 1.532410 3.732308 3.598676 0.000000 2.692162 2.721262 4.487794 4.402360 4.958723 3.861244 4.898693 4.712363 2.451329 5.132190 1.393929 2.776734 4.467618 0.000000 4.542447 2.732495 4.585103 4.246397 5.790428 3.824650 4.427074 4.400771 2.447773 4.996421 2.773040 1.388583 4.351295 2.422843 0.000000 3.570106 7.067796 1.342208 2.207033 1.328547 3.217618 4.625122 2.521463 3.648667 5.645749 3.783717 4.609498 6.313390 4.808235 5.488977 0.000000 3.988812 1.764133 4.943374 4.600491 5.675936 4.325897 5.157510 5.038933 2.807912 5.511304 2.386903 2.388006 4.720327 1.386927 1.390433 5.555054 0.000000 4.541226 6.270470 2.096658 1.322180 1.361522 4.333749 5.772051 3.506761 4.135184 6.917573 4.173395 4.585391 7.286480 4.675140 5.049585 2.098754 5.076954 0.000000 2.577777 6.549067 2.740084 3.868532 4.141859 1.090893 2.137500 2.132579 2.136959 2.727661 2.654986 3.411634 3.494269 4.046332 4.582746 2.984915 4.812317 4.497326 0.000000 5.060321 6.644626 4.189765 4.848842 6.265979 2.175911 1.095164 2.850149 2.775288 2.168544 4.084450 2.769239 2.819166 5.054524 4.040658 5.199417 5.012338 6.014646 3.048482 0.000000 5.006384 7.890355 3.974632 5.021763 5.957168 2.138051 1.095297 2.574663 3.470334 2.144847 4.607433 4.031141 3.503860 5.852914 5.397087 4.700162 6.158286 6.041260 2.509228 1.751909 0.000000 4.930671 6.663829 2.063509 2.538876 4.234079 2.188205 2.772753 1.089271 2.813281 4.277987 4.024879 2.919286 4.995230 5.007750 4.148882 3.340585 5.034846 3.789264 3.052493 2.673474 2.866993 0.000000 4.694369 7.812610 2.077129 3.242903 4.000677 2.169363 2.740470 1.090468 3.451337 4.078766 4.429933 4.145387 5.182230 5.683991 5.455478 2.779216 6.092257 4.128992 2.430776 3.227384 2.346657 1.770029 0.000000 5.499368 8.019508 5.903238 6.857759 7.724502 3.501828 2.137951 4.613610 4.266651 1.095546 5.131166 4.712772 2.148806 6.171584 5.817581 6.523807 6.448141 7.831605 3.673687 2.512057 2.366078 4.866147 4.623572 0.000000 4.025296 7.550947 5.114864 6.189848 6.603084 2.793932 2.156878 4.102967 3.599438 1.096556 4.117141 4.519873 2.161930 5.293729 5.614006 5.429010 5.923072 6.937601 2.472804 3.065314 2.500723 4.712065 4.138759 1.753205 0.000000 4.908526 4.862912 3.792592 3.806113 5.649249 2.704057 2.881830 3.033868 2.144707 3.879887 3.365032 1.083246 3.807348 3.859898 2.130550 4.974237 3.365405 4.986162 3.750297 2.222711 3.676095 2.504076 3.941954 4.509365 4.667928 0.000000 5.044610 5.855495 5.944156 6.479947 7.654790 3.604557 2.823537 4.908378 3.360618 2.179443 4.056280 3.286226 1.094812 4.602151 3.924139 6.728270 4.524264 7.456525 4.104586 2.602307 3.771249 4.931408 5.451769 2.548838 3.077633 3.317428 0.000000 3.464123 5.331895 5.330579 5.955631 6.673388 3.078423 2.947827 4.593538 2.663751 2.192179 2.828007 3.213582 1.091835 3.485876 3.808093 5.817587 3.906825 6.687149 3.189625 3.269272 3.942097 4.954600 5.181696 3.072381 2.503119 3.725650 1.764607 0.000000 4.987209 6.796560 6.727000 7.474468 8.216597 4.275736 3.527424 5.751584 4.252588 2.171737 4.578463 4.643833 1.094266 5.214400 5.270337 7.230467 5.515337 8.288998 4.338187 3.786233 4.295863 6.056433 6.118950 2.434962 2.528249 4.865599 1.769329 1.763449 0.000000 2.803337 2.865422 5.203112 5.106223 5.277259 4.729418 5.807482 5.583196 3.426385 5.902483 2.156867 3.857903 5.180434 1.081182 3.404535 5.289454 2.153540 5.131520 4.727144 6.054670 6.737651 5.972636 6.505669 6.957122 5.924874 4.941076 5.420413 4.124656 5.790064 0.000000 5.624424 2.878631 5.353748 4.866891 6.612291 4.680608 5.096740 5.115716 3.425059 5.697491 3.855156 2.153237 5.006614 3.403161 1.082122 6.359363 2.154820 5.726475 5.532123 4.510581 6.030070 4.663718 6.152775 6.398791 6.431973 2.459897 4.377988 4.606692 5.884082 4.299176 0.000000 3.499924 7.737658 2.128604 3.233929 2.153937 3.301095 4.568506 2.838600 4.015886 5.421219 4.112232 5.156977 6.232459 5.277566 6.136644 1.078295 6.167924 3.155740 2.753002 5.325038 4.511856 3.829058 2.777307 6.255005 5.018810 5.510235 6.793024 5.791834 7.055183 5.697465 7.063832 0.000000 5.283048 6.256632 3.136735 2.100720 2.153348 5.294224 6.719621 4.494922 4.902935 7.858334 4.826874 5.167786 8.111870 5.057177 5.386888 3.141007 5.323700 1.078850 5.506078 6.873728 7.040032 4.636139 5.154428 8.784847 7.920261 5.592545 8.214031 7.461953 9.116926 5.412528 5.948993 4.169410 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3791445 0.2973506 0.2218836 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 1.32D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.87D-07 NBFU= 500 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34168363312 -1589.34168363 1 1.584196814890e+03 -6.913827212743e+03 2.153712058076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT577.400S Tue Jul 27 22:49:42 2021 GINC-DEPAZ02 PAULAPLA 27-Jul-2021 0 Wavefunction penconazole CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3416836 RMSD=3.723e-09 Dipole=-2.3069201,1.288058,-0.9622787 Quadrupole=8.5862769,-10.9654519,2.3791749,0.7549057,2.0034773,-0.4454274 PG=C01 [X(C13H15Cl2N3)] 0 -0.3237001813 -0.1672456056 2.393510771 0 3.9819416915 1.737042874 -0.2442657595 0 -1.1658427162 -2.237800734 -0.7568592924 0 -0.0046212102 -2.5580315433 -1.3929642169 0 -0.2221307749 -3.7641349156 0.5071696191 0 -1.8880691286 0.1184396489 -0.3486140431 0 -2.8393648901 1.2092995927 -0.883129738 0 -2.033960758 -1.1518336689 -1.2138666406 0 -0.4291461293 0.5351879463 -0.2807698746 0 -3.108559308 2.3739567899 0.0814662477 0 0.3577782437 0.4253769205 0.8700775678 0 0.2109492561 1.0218408811 -1.4284527388 0 -1.930153147 3.3231363266 0.3237433199 0 1.7032116934 0.7884962747 0.9015586915 0 1.5487493748 1.393774564 -1.4393696584 0 -1.2674177025 -2.9551793557 0.3729959412 0 2.2803844169 1.2717395089 -0.2633075111 0 0.5176805631 -3.4775178236 -0.5992986103 0 -2.2267752849 -0.1427317207 0.6549372729 0 -2.4671422574 1.5951754964 -1.8380821243 0 -3.7957573279 0.7223083601 -1.1018278727 0 -1.7742199509 -0.9533956636 -2.2529372212 0 -3.0644660922 -1.5063009084 -1.174714611 0 -3.9444489666 2.9528025326 -0.3265128806 0 -3.4554913443 1.9684755509 1.0394107124 0 -0.3583289107 1.1098585741 -2.3458384942 0 -1.5238417337 3.6940504878 -0.6228012641 0 -1.115215622 2.8394808882 0.8660143132 0 -2.2509188943 4.1877155321 0.9128352172 0 2.2792889219 0.6957280058 1.8117691787 0 2.0117589068 1.7684705539 -2.3428144307 0 -2.1028236911 -2.8646038312 1.0487266427 0 1.4565316018 -3.9574685028 -0.8276040323 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF8/opt-b #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 penconazole CONF8 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1586.6114462461 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400856566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.396548 0.000000 3.862801 6.523942 0.000000 4.489439 5.971587 1.362209 0.000000 4.062784 6.964326 2.195007 2.261085 0.000000 3.169876 6.089975 2.498028 3.435337 4.310696 0.000000 4.354287 6.871454 3.833943 4.742203 5.789464 1.542934 0.000000 4.111882 6.743650 1.463492 2.475417 3.615081 1.543872 2.516548 0.000000 2.767004 4.572033 2.908410 3.314394 4.375829 1.518795 2.574183 2.508414 0.000000 4.422522 7.126497 5.073977 6.011064 6.796239 2.600370 1.536013 3.906897 3.269792 0.000000 1.771006 4.012080 3.472875 3.762103 4.244998 2.573568 3.729611 3.542715 1.398484 4.053932 0.000000 4.038215 4.016740 3.601646 3.586533 5.180710 2.527462 3.104341 3.132176 1.401331 3.889371 2.379195 0.000000 4.364332 6.147454 5.716283 6.422063 7.292489 3.274739 2.598368 4.732904 3.223525 1.532410 3.732308 3.598676 0.000000 2.692162 2.721262 4.487794 4.402360 4.958723 3.861244 4.898693 4.712363 2.451329 5.132190 1.393929 2.776734 4.467618 0.000000 4.542447 2.732495 4.585103 4.246397 5.790428 3.824650 4.427074 4.400771 2.447773 4.996421 2.773040 1.388583 4.351295 2.422843 0.000000 3.570106 7.067796 1.342208 2.207033 1.328547 3.217618 4.625122 2.521463 3.648667 5.645749 3.783717 4.609498 6.313390 4.808235 5.488977 0.000000 3.988812 1.764133 4.943374 4.600491 5.675936 4.325897 5.157510 5.038933 2.807912 5.511304 2.386903 2.388006 4.720327 1.386927 1.390433 5.555054 0.000000 4.541226 6.270470 2.096658 1.322180 1.361522 4.333749 5.772051 3.506761 4.135184 6.917573 4.173395 4.585391 7.286480 4.675140 5.049585 2.098754 5.076954 0.000000 2.577777 6.549067 2.740084 3.868532 4.141859 1.090893 2.137500 2.132579 2.136959 2.727661 2.654986 3.411634 3.494269 4.046332 4.582746 2.984915 4.812317 4.497326 0.000000 5.060321 6.644626 4.189765 4.848842 6.265979 2.175911 1.095164 2.850149 2.775288 2.168544 4.084450 2.769239 2.819166 5.054524 4.040658 5.199417 5.012338 6.014646 3.048482 0.000000 5.006384 7.890355 3.974632 5.021763 5.957168 2.138051 1.095297 2.574663 3.470334 2.144847 4.607433 4.031141 3.503860 5.852914 5.397087 4.700162 6.158286 6.041260 2.509228 1.751909 0.000000 4.930671 6.663829 2.063509 2.538876 4.234079 2.188205 2.772753 1.089271 2.813281 4.277987 4.024879 2.919286 4.995230 5.007750 4.148882 3.340585 5.034846 3.789264 3.052493 2.673474 2.866993 0.000000 4.694369 7.812610 2.077129 3.242903 4.000677 2.169363 2.740470 1.090468 3.451337 4.078766 4.429933 4.145387 5.182230 5.683991 5.455478 2.779216 6.092257 4.128992 2.430776 3.227384 2.346657 1.770029 0.000000 5.499368 8.019508 5.903238 6.857759 7.724502 3.501828 2.137951 4.613610 4.266651 1.095546 5.131166 4.712772 2.148806 6.171584 5.817581 6.523807 6.448141 7.831605 3.673687 2.512057 2.366078 4.866147 4.623572 0.000000 4.025296 7.550947 5.114864 6.189848 6.603084 2.793932 2.156878 4.102967 3.599438 1.096556 4.117141 4.519873 2.161930 5.293729 5.614006 5.429010 5.923072 6.937601 2.472804 3.065314 2.500723 4.712065 4.138759 1.753205 0.000000 4.908526 4.862912 3.792592 3.806113 5.649249 2.704057 2.881830 3.033868 2.144707 3.879887 3.365032 1.083246 3.807348 3.859898 2.130550 4.974237 3.365405 4.986162 3.750297 2.222711 3.676095 2.504076 3.941954 4.509365 4.667928 0.000000 5.044610 5.855495 5.944156 6.479947 7.654790 3.604557 2.823537 4.908378 3.360618 2.179443 4.056280 3.286226 1.094812 4.602151 3.924139 6.728270 4.524264 7.456525 4.104586 2.602307 3.771249 4.931408 5.451769 2.548838 3.077633 3.317428 0.000000 3.464123 5.331895 5.330579 5.955631 6.673388 3.078423 2.947827 4.593538 2.663751 2.192179 2.828007 3.213582 1.091835 3.485876 3.808093 5.817587 3.906825 6.687149 3.189625 3.269272 3.942097 4.954600 5.181696 3.072381 2.503119 3.725650 1.764607 0.000000 4.987209 6.796560 6.727000 7.474468 8.216597 4.275736 3.527424 5.751584 4.252588 2.171737 4.578463 4.643833 1.094266 5.214400 5.270337 7.230467 5.515337 8.288998 4.338187 3.786233 4.295863 6.056433 6.118950 2.434962 2.528249 4.865599 1.769329 1.763449 0.000000 2.803337 2.865422 5.203112 5.106223 5.277259 4.729418 5.807482 5.583196 3.426385 5.902483 2.156867 3.857903 5.180434 1.081182 3.404535 5.289454 2.153540 5.131520 4.727144 6.054670 6.737651 5.972636 6.505669 6.957122 5.924874 4.941076 5.420413 4.124656 5.790064 0.000000 5.624424 2.878631 5.353748 4.866891 6.612291 4.680608 5.096740 5.115716 3.425059 5.697491 3.855156 2.153237 5.006614 3.403161 1.082122 6.359363 2.154820 5.726475 5.532123 4.510581 6.030070 4.663718 6.152775 6.398791 6.431973 2.459897 4.377988 4.606692 5.884082 4.299176 0.000000 3.499924 7.737658 2.128604 3.233929 2.153937 3.301095 4.568506 2.838600 4.015886 5.421219 4.112232 5.156977 6.232459 5.277566 6.136644 1.078295 6.167924 3.155740 2.753002 5.325038 4.511856 3.829058 2.777307 6.255005 5.018810 5.510235 6.793024 5.791834 7.055183 5.697465 7.063832 0.000000 5.283048 6.256632 3.136735 2.100720 2.153348 5.294224 6.719621 4.494922 4.902935 7.858334 4.826874 5.167786 8.111870 5.057177 5.386888 3.141007 5.323700 1.078850 5.506078 6.873728 7.040032 4.636139 5.154428 8.784847 7.920261 5.592545 8.214031 7.461953 9.116926 5.412528 5.948993 4.169410 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3791445 0.2973506 0.2218836 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 1.32D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.87D-07 NBFU= 500 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= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34168363312 -1589.34168363 1 1.584196814890e+03 -6.913827212743e+03 2.153712058076e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9425 250.85 0.0122 0.000 73 75 0.16756 73 76 0.33490 74 75 0.55843 74 76 -0.20499 -1589.16005006 2 Singlet-A 5.4173 228.87 0.1155 0.000 73 75 -0.26664 74 75 0.26084 74 76 0.58239 3 Singlet-A 5.5614 222.94 0.0004 0.000 74 77 0.49285 74 78 0.48373 4 Singlet-A 5.8050 213.58 0.0337 0.000 72 75 0.60176 72 76 -0.11375 73 75 -0.10518 73 76 -0.22596 74 75 0.16047 74 76 -0.13610 5 Singlet-A 5.8549 211.76 0.0137 0.000 72 75 0.13789 73 75 0.20585 74 77 0.45838 74 78 -0.45745 6 Singlet-A 5.9080 209.86 0.0265 0.000 72 75 0.13695 72 76 0.55991 73 75 0.33435 74 76 0.11200 74 77 -0.11788 74 78 0.12062 7 Singlet-A 5.9508 208.35 0.0011 0.000 73 77 0.47278 73 78 0.48653 8 Singlet-A 6.1149 202.76 0.3665 0.000 72 75 0.27464 72 76 -0.19777 73 75 0.20287 73 76 0.46182 74 75 -0.23817 74 76 0.15924 9 Singlet-A 6.1605 201.26 0.4489 0.000 72 75 -0.11113 72 76 -0.33444 73 75 0.40273 73 76 -0.27503 74 75 0.13221 74 76 0.20704 74 78 0.11709 74 79 -0.13052 10 Singlet-A 6.1919 200.24 0.0185 0.000 74 79 0.66731 PT25012.500S Tue Jul 27 23:15:51 2021 GINC-DEPAZ02 PAULAPLA 27-Jul-2021 0 Electronic spectrum penconazole CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3416836 RMSD=2.865e-09 PG=C01 [X(C13H15Cl2N3)] 0 -0.3237001813 -0.1672456056 2.393510771 0 3.9819416915 1.737042874 -0.2442657595 0 -1.1658427162 -2.237800734 -0.7568592924 0 -0.0046212102 -2.5580315433 -1.3929642169 0 -0.2221307749 -3.7641349156 0.5071696191 0 -1.8880691286 0.1184396489 -0.3486140431 0 -2.8393648901 1.2092995927 -0.883129738 0 -2.033960758 -1.1518336689 -1.2138666406 0 -0.4291461293 0.5351879463 -0.2807698746 0 -3.108559308 2.3739567899 0.0814662477 0 0.3577782437 0.4253769205 0.8700775678 0 0.2109492561 1.0218408811 -1.4284527388 0 -1.930153147 3.3231363266 0.3237433199 0 1.7032116934 0.7884962747 0.9015586915 0 1.5487493748 1.393774564 -1.4393696584 0 -1.2674177025 -2.9551793557 0.3729959412 0 2.2803844169 1.2717395089 -0.2633075111 0 0.5176805631 -3.4775178236 -0.5992986103 0 -2.2267752849 -0.1427317207 0.6549372729 0 -2.4671422574 1.5951754964 -1.8380821243 0 -3.7957573279 0.7223083601 -1.1018278727 0 -1.7742199509 -0.9533956636 -2.2529372212 0 -3.0644660922 -1.5063009084 -1.174714611 0 -3.9444489666 2.9528025326 -0.3265128806 0 -3.4554913443 1.9684755509 1.0394107124 0 -0.3583289107 1.1098585741 -2.3458384942 0 -1.5238417337 3.6940504878 -0.6228012641 0 -1.115215622 2.8394808882 0.8660143132 0 -2.2509188943 4.1877155321 0.9128352172 0 2.2792889219 0.6957280058 1.8117691787 0 2.0117589068 1.7684705539 -2.3428144307 0 -2.1028236911 -2.8646038312 1.0487266427 0 1.4565316018 -3.9574685028 -0.8276040323 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/water/CONF8/opt-b #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 penconazole CONF8 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 961 A 853 A 853 1243 961 74 74 1586.6114462461 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0400856566 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.396548 0.000000 3.862801 6.523942 0.000000 4.489439 5.971587 1.362209 0.000000 4.062784 6.964326 2.195007 2.261085 0.000000 3.169876 6.089975 2.498028 3.435337 4.310696 0.000000 4.354287 6.871454 3.833943 4.742203 5.789464 1.542934 0.000000 4.111882 6.743650 1.463492 2.475417 3.615081 1.543872 2.516548 0.000000 2.767004 4.572033 2.908410 3.314394 4.375829 1.518795 2.574183 2.508414 0.000000 4.422522 7.126497 5.073977 6.011064 6.796239 2.600370 1.536013 3.906897 3.269792 0.000000 1.771006 4.012080 3.472875 3.762103 4.244998 2.573568 3.729611 3.542715 1.398484 4.053932 0.000000 4.038215 4.016740 3.601646 3.586533 5.180710 2.527462 3.104341 3.132176 1.401331 3.889371 2.379195 0.000000 4.364332 6.147454 5.716283 6.422063 7.292489 3.274739 2.598368 4.732904 3.223525 1.532410 3.732308 3.598676 0.000000 2.692162 2.721262 4.487794 4.402360 4.958723 3.861244 4.898693 4.712363 2.451329 5.132190 1.393929 2.776734 4.467618 0.000000 4.542447 2.732495 4.585103 4.246397 5.790428 3.824650 4.427074 4.400771 2.447773 4.996421 2.773040 1.388583 4.351295 2.422843 0.000000 3.570106 7.067796 1.342208 2.207033 1.328547 3.217618 4.625122 2.521463 3.648667 5.645749 3.783717 4.609498 6.313390 4.808235 5.488977 0.000000 3.988812 1.764133 4.943374 4.600491 5.675936 4.325897 5.157510 5.038933 2.807912 5.511304 2.386903 2.388006 4.720327 1.386927 1.390433 5.555054 0.000000 4.541226 6.270470 2.096658 1.322180 1.361522 4.333749 5.772051 3.506761 4.135184 6.917573 4.173395 4.585391 7.286480 4.675140 5.049585 2.098754 5.076954 0.000000 2.577777 6.549067 2.740084 3.868532 4.141859 1.090893 2.137500 2.132579 2.136959 2.727661 2.654986 3.411634 3.494269 4.046332 4.582746 2.984915 4.812317 4.497326 0.000000 5.060321 6.644626 4.189765 4.848842 6.265979 2.175911 1.095164 2.850149 2.775288 2.168544 4.084450 2.769239 2.819166 5.054524 4.040658 5.199417 5.012338 6.014646 3.048482 0.000000 5.006384 7.890355 3.974632 5.021763 5.957168 2.138051 1.095297 2.574663 3.470334 2.144847 4.607433 4.031141 3.503860 5.852914 5.397087 4.700162 6.158286 6.041260 2.509228 1.751909 0.000000 4.930671 6.663829 2.063509 2.538876 4.234079 2.188205 2.772753 1.089271 2.813281 4.277987 4.024879 2.919286 4.995230 5.007750 4.148882 3.340585 5.034846 3.789264 3.052493 2.673474 2.866993 0.000000 4.694369 7.812610 2.077129 3.242903 4.000677 2.169363 2.740470 1.090468 3.451337 4.078766 4.429933 4.145387 5.182230 5.683991 5.455478 2.779216 6.092257 4.128992 2.430776 3.227384 2.346657 1.770029 0.000000 5.499368 8.019508 5.903238 6.857759 7.724502 3.501828 2.137951 4.613610 4.266651 1.095546 5.131166 4.712772 2.148806 6.171584 5.817581 6.523807 6.448141 7.831605 3.673687 2.512057 2.366078 4.866147 4.623572 0.000000 4.025296 7.550947 5.114864 6.189848 6.603084 2.793932 2.156878 4.102967 3.599438 1.096556 4.117141 4.519873 2.161930 5.293729 5.614006 5.429010 5.923072 6.937601 2.472804 3.065314 2.500723 4.712065 4.138759 1.753205 0.000000 4.908526 4.862912 3.792592 3.806113 5.649249 2.704057 2.881830 3.033868 2.144707 3.879887 3.365032 1.083246 3.807348 3.859898 2.130550 4.974237 3.365405 4.986162 3.750297 2.222711 3.676095 2.504076 3.941954 4.509365 4.667928 0.000000 5.044610 5.855495 5.944156 6.479947 7.654790 3.604557 2.823537 4.908378 3.360618 2.179443 4.056280 3.286226 1.094812 4.602151 3.924139 6.728270 4.524264 7.456525 4.104586 2.602307 3.771249 4.931408 5.451769 2.548838 3.077633 3.317428 0.000000 3.464123 5.331895 5.330579 5.955631 6.673388 3.078423 2.947827 4.593538 2.663751 2.192179 2.828007 3.213582 1.091835 3.485876 3.808093 5.817587 3.906825 6.687149 3.189625 3.269272 3.942097 4.954600 5.181696 3.072381 2.503119 3.725650 1.764607 0.000000 4.987209 6.796560 6.727000 7.474468 8.216597 4.275736 3.527424 5.751584 4.252588 2.171737 4.578463 4.643833 1.094266 5.214400 5.270337 7.230467 5.515337 8.288998 4.338187 3.786233 4.295863 6.056433 6.118950 2.434962 2.528249 4.865599 1.769329 1.763449 0.000000 2.803337 2.865422 5.203112 5.106223 5.277259 4.729418 5.807482 5.583196 3.426385 5.902483 2.156867 3.857903 5.180434 1.081182 3.404535 5.289454 2.153540 5.131520 4.727144 6.054670 6.737651 5.972636 6.505669 6.957122 5.924874 4.941076 5.420413 4.124656 5.790064 0.000000 5.624424 2.878631 5.353748 4.866891 6.612291 4.680608 5.096740 5.115716 3.425059 5.697491 3.855156 2.153237 5.006614 3.403161 1.082122 6.359363 2.154820 5.726475 5.532123 4.510581 6.030070 4.663718 6.152775 6.398791 6.431973 2.459897 4.377988 4.606692 5.884082 4.299176 0.000000 3.499924 7.737658 2.128604 3.233929 2.153937 3.301095 4.568506 2.838600 4.015886 5.421219 4.112232 5.156977 6.232459 5.277566 6.136644 1.078295 6.167924 3.155740 2.753002 5.325038 4.511856 3.829058 2.777307 6.255005 5.018810 5.510235 6.793024 5.791834 7.055183 5.697465 7.063832 0.000000 5.283048 6.256632 3.136735 2.100720 2.153348 5.294224 6.719621 4.494922 4.902935 7.858334 4.826874 5.167786 8.111870 5.057177 5.386888 3.141007 5.323700 1.078850 5.506078 6.873728 7.040032 4.636139 5.154428 8.784847 7.920261 5.592545 8.214031 7.461953 9.116926 5.412528 5.948993 4.169410 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3791445 0.2973506 0.2218836 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 853 RedAO= T EigKep= 1.04D-06 NBF= 853 NBsUse= 850 1.00D-06 EigRej= 6.09D-07 NBFU= 850 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 952 952 952 952 952 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.34572115709 -1589.39597330074 -0.050252143648 -1589.39588923192 0.000084068818 -1589.39629222196 -0.000402990036 -1589.39632232193 -0.000030099975 -1589.39632480929 -0.000002487359 -1589.39632519885 -0.000000389559 -1589.39632521351 -0.000000014656 -1589.39632521827 -0.000000004756 -1589.39632521871 -0.000000000448 -1589.39632521860 0.000000000113 -1589.39632521869 -0.000000000093 -1589.39632522 12 1.583971105228e+03 -6.913948750378e+03 2.154004663787e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829283964 LenY= 2828359482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT23308.900S Tue Jul 27 23:40:12 2021 GINC-DEPAZ02 PAULAPLA 27-Jul-2021 0 Single Point penconazole CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3963252 RMSD=2.926e-09 Dipole=-2.2976063,1.274954,-0.9529148 Quadrupole=8.3914694,-10.745525,2.3540555,0.6941967,1.9812615,-0.4212767 PG=C01 [X(C13H15Cl2N3)] 0 -0.3237001813 -0.1672456056 2.393510771 0 3.9819416915 1.737042874 -0.2442657595 0 -1.1658427162 -2.237800734 -0.7568592924 0 -0.0046212102 -2.5580315433 -1.3929642169 0 -0.2221307749 -3.7641349156 0.5071696191 0 -1.8880691286 0.1184396489 -0.3486140431 0 -2.8393648901 1.2092995927 -0.883129738 0 -2.033960758 -1.1518336689 -1.2138666406 0 -0.4291461293 0.5351879463 -0.2807698746 0 -3.108559308 2.3739567899 0.0814662477 0 0.3577782437 0.4253769205 0.8700775678 0 0.2109492561 1.0218408811 -1.4284527388 0 -1.930153147 3.3231363266 0.3237433199 0 1.7032116934 0.7884962747 0.9015586915 0 1.5487493748 1.393774564 -1.4393696584 0 -1.2674177025 -2.9551793557 0.3729959412 0 2.2803844169 1.2717395089 -0.2633075111 0 0.5176805631 -3.4775178236 -0.5992986103 0 -2.2267752849 -0.1427317207 0.6549372729 0 -2.4671422574 1.5951754964 -1.8380821243 0 -3.7957573279 0.7223083601 -1.1018278727 0 -1.7742199509 -0.9533956636 -2.2529372212 0 -3.0644660922 -1.5063009084 -1.174714611 0 -3.9444489666 2.9528025326 -0.3265128806 0 -3.4554913443 1.9684755509 1.0394107124 0 -0.3583289107 1.1098585741 -2.3458384942 0 -1.5238417337 3.6940504878 -0.6228012641 0 -1.115215622 2.8394808882 0.8660143132 0 -2.2509188943 4.1877155321 0.9128352172 0 2.2792889219 0.6957280058 1.8117691787 0 2.0117589068 1.7684705539 -2.3428144307 0 -2.1028236911 -2.8646038312 1.0487266427 0 1.4565316018 -3.9574685028 -0.8276040323