Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF181 octanol EM64L-G16RevC.01 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 89 89 602 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C15H17Cl2N3O2)] C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2639523/Gau-121577.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2639523/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF181 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 propiconazole_RR CONF181 octanol 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 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7315 1.7275 1.4 1.4299 1.3897 1.413 1.3344 1.4381 1.336 1.3073 1.311 1.3482 1.5305 1.53 1.5255 1.5153 1.0965 1.0981 1.0892 1.526 1.0952 1.0953 1.0878 1.09 1.3944 1.3918 1.5223 1.0931 1.0945 1.3873 1.3843 1.0806 1.0924 1.0897 1.0916 1.3834 1.0812 1.3833 1.0811 1.0784 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.6757 105.9864 121.3211 109.8904 128.6663 102.6105 102.5317 106.1566 108.2905 110.3128 110.1853 112.0995 109.6797 102.4247 113.2025 107.8252 113.3996 110.2978 109.4069 103.271 111.3108 108.9383 111.6858 113.2153 108.3602 115.7761 109.5972 106.2685 110.4725 108.1914 105.9941 111.5783 107.8132 109.4309 111.3522 108.99 107.5795 123.1258 119.743 117.11 115.4546 107.8197 109.1323 108.6196 109.6143 105.7459 121.981 116.205 121.8103 122.3117 119.3677 118.3206 111.2759 112.5453 110.5864 107.74 107.1752 107.2742 119.0503 120.2423 120.7073 118.7683 120.1849 121.0467 110.0257 123.2075 126.7627 119.1757 119.8924 120.9313 114.9402 121.786 123.2733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 17.6048 135.9067 -104.0567 3.9682 126.4405 -112.3896 -33.5296 -150.5706 86.982 35.2081 -84.7606 155.8126 176.7 0.3897 -97.1456 25.4248 142.1522 78.4093 -159.0203 -42.2929 -0.3378 -179.6486 -176.3003 4.3889 -0.3283 179.4435 0.1246 179.4048 0.1356 -179.6324 -62.3773 177.1036 58.5823 53.3294 -67.1898 174.2889 177.1908 56.6717 -61.8496 164.4215 -17.3036 46.3516 -135.3735 -76.3827 101.8922 -23.5205 96.1908 -141.1657 -145.859 -26.1478 96.4957 91.0427 -149.246 -26.6025 71.6102 -54.1372 -168.2527 -172.2502 62.0024 -52.1132 -48.6631 -174.4105 71.4739 -70.0785 168.2911 53.8836 55.2219 -66.4085 179.1839 170.8337 49.2033 -65.2042 0.5458 179.8178 -177.7715 1.5005 -179.6046 0.3575 -1.2276 178.7345 -55.0648 65.9791 -174.0621 66.1344 -172.8216 -52.8628 -178.7741 -57.7301 62.2287 178.6358 -1.2788 -0.676 179.4094 0.1304 -179.7526 -179.8321 0.2849 179.8111 -0.492 -0.2747 179.4221 -179.5471 0.7582 0.3349 -179.3598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 624 A 602 A 962 624 2176.9647878403 39 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= 602 RedAO= T EigKep= 1.60D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 7.01D-07 NBFU= 599 Berny optimization. local minimum Step number 23 out of a maximum of 229 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00067 0.00123 0.00330 0.00454 0.00498 0.00607 0.00778 0.00957 0.01550 0.01880 0.02235 0.02253 0.02265 0.02277 0.02304 0.02310 0.02349 0.02638 0.02657 0.03340 0.03494 0.03606 0.03772 0.04256 0.04613 0.04750 0.04862 0.04926 0.05137 0.05463 0.05537 0.05634 0.05780 0.06274 0.06915 0.08278 0.08769 0.08823 0.09299 0.09803 0.10262 0.11001 0.11242 0.12372 0.12504 0.12781 0.14854 0.15751 0.15862 0.15968 0.16000 0.16002 0.16010 0.16015 0.16026 0.16372 0.18530 0.20817 0.21338 0.22445 0.22643 0.23237 0.23973 0.24461 0.24538 0.24958 0.25028 0.26039 0.27429 0.28201 0.30144 0.30212 0.30480 0.32368 0.32534 0.32915 0.33541 0.33992 0.34088 0.34244 0.34309 0.34360 0.34499 0.34584 0.34793 0.34834 0.35003 0.35273 0.35399 0.35824 0.35878 0.35999 0.36179 0.36206 0.38293 0.39469 0.40448 0.41230 0.41717 0.43699 0.44624 0.46013 0.47959 0.48505 0.49093 0.51759 0.53511 0.55262 0.61578 0.61677 0.68032 -1.38036310e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33667 3.32885 2.68545 2.74908 2.67027 2.70960 2.57071 2.74171 2.54330 2.49567 2.50416 2.57500 2.91023 2.90942 2.88203 2.87220 2.07060 2.07248 2.05774 2.89969 2.07127 2.07321 2.05394 2.05979 2.64881 2.64260 2.89451 2.07064 2.07285 2.63269 2.62755 2.04301 2.07011 2.06342 2.06853 2.62422 2.04400 2.62379 2.04546 2.03729 2.03995 1.91212 1.85244 2.12521 1.91193 2.24261 1.79322 1.79586 1.85563 1.88637 1.91831 1.91575 1.95533 1.92985 1.78148 1.95221 1.87173 1.99538 1.92348 1.93106 1.79732 1.92654 1.88652 1.94530 1.98397 1.91970 2.01600 1.89486 1.85662 1.92740 1.89844 1.86347 1.94708 1.88595 1.89903 1.93925 1.88740 1.90448 2.15863 2.08044 2.04404 2.00492 1.88501 1.90128 1.89972 1.91326 1.85350 2.13442 2.02113 2.12763 2.13510 2.06664 2.08143 1.93664 1.95103 1.93150 1.87934 1.87875 1.88385 2.07211 2.10173 2.10935 2.06851 2.10548 2.10919 1.92304 2.14247 2.21767 2.07567 2.08863 2.11888 2.00068 2.12717 2.15532 0.16491 2.22075 -1.95483 0.21968 2.36049 -1.80251 -0.51213 -2.54840 1.58377 0.63987 -1.43856 2.74441 3.06751 0.00767 -1.63749 0.49917 2.56488 1.40562 -2.74091 -0.67520 -0.00846 3.13445 -3.06123 0.08168 -0.00461 3.13066 0.00522 -3.13776 -0.00024 -3.13539 -1.02605 -3.13181 1.06166 0.99080 -1.11496 3.07851 -3.12645 1.05098 -1.03874 2.95111 -0.20410 0.89217 -2.26304 -1.25088 1.87709 -0.51502 1.55032 -2.55142 -2.62615 -0.56082 1.62063 1.46917 -2.74868 -0.56724 1.24938 -0.92589 -2.92565 -3.02008 1.08784 -0.91193 -0.83621 -3.01148 1.27194 -1.21686 2.94275 0.93675 0.94141 -1.18217 3.09502 2.98099 0.85741 -1.14858 0.00428 -3.13870 -3.12396 0.01625 -3.14061 0.00801 -0.01175 3.13687 -0.98617 1.11206 -3.07068 1.12939 -3.05556 -0.95512 -3.13339 -1.03515 1.06529 3.13107 -0.01070 -0.00923 3.13219 0.00032 -3.13827 3.13484 -0.00376 3.14066 -0.00298 -0.00076 3.13878 -3.13634 0.00732 0.00226 -3.13727 0.00001 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 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0.00014 0.00014 0.00006 0.00004 0.00004 0.00002 -0.00004 -0.00003 -0.00002 -0.00001 0.00009 0.00008 0.00008 0.00007 0.00007 0.00007 0.00007 0.00006 0.00006 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00000 0.00001 3.33669 3.32886 2.68545 2.74906 2.67026 2.70960 2.57071 2.74171 2.54329 2.49566 2.50415 2.57499 2.91024 2.90942 2.88203 2.87221 2.07060 2.07248 2.05774 2.89968 2.07128 2.07321 2.05395 2.05979 2.64880 2.64261 2.89451 2.07064 2.07285 2.63269 2.62755 2.04301 2.07011 2.06342 2.06853 2.62422 2.04399 2.62379 2.04546 2.03729 2.03996 1.91212 1.85245 2.12521 1.91193 2.24262 1.79322 1.79586 1.85564 1.88637 1.91832 1.91575 1.95533 1.92985 1.78148 1.95223 1.87174 1.99535 1.92349 1.93106 1.79732 1.92654 1.88652 1.94530 1.98397 1.91969 2.01604 1.89486 1.85660 1.92740 1.89844 1.86346 1.94708 1.88595 1.89903 1.93925 1.88740 1.90448 2.15863 2.08045 2.04403 2.00493 1.88500 1.90130 1.89972 1.91325 1.85350 2.13442 2.02112 2.12764 2.13510 2.06663 2.08143 1.93665 1.95104 1.93150 1.87933 1.87875 1.88384 2.07209 2.10174 2.10936 2.06851 2.10548 2.10919 1.92305 2.14248 2.21766 2.07567 2.08863 2.11888 2.00068 2.12717 2.15532 0.16489 2.22073 -1.95485 0.21969 2.36048 -1.80252 -0.51210 -2.54837 1.58381 0.63985 -1.43859 2.74439 3.06748 0.00768 -1.63748 0.49918 2.56488 1.40558 -2.74094 -0.67524 -0.00847 3.13446 -3.06120 0.08173 -0.00461 3.13066 0.00523 -3.13778 -0.00024 -3.13539 -1.02605 -3.13180 1.06167 0.99081 -1.11495 3.07853 -3.12645 1.05098 -1.03874 2.95108 -0.20410 0.89214 -2.26305 -1.25090 1.87709 -0.51501 1.55033 -2.55142 -2.62616 -0.56082 1.62062 1.46918 -2.74867 -0.56723 1.24934 -0.92594 -2.92569 -3.02012 1.08779 -0.91196 -0.83627 -3.01154 1.27189 -1.21673 2.94288 0.93689 0.94156 -1.18202 3.09518 2.98113 0.85755 -1.14844 0.00434 -3.13866 -3.12392 0.01627 -3.14065 0.00798 -0.01176 3.13686 -0.98609 1.11214 -3.07060 1.12946 -3.05549 -0.95505 -3.13332 -1.03509 1.06535 3.13104 -0.01073 -0.00924 3.13218 0.00033 -3.13827 3.13483 -0.00376 3.14066 -0.00299 -0.00076 3.13878 -3.13633 0.00733 0.00226 -3.13726 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.000420 0.000062 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.405227e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7657 1.7615 1.4211 1.4547 1.413 1.4339 1.3604 1.4509 1.3459 1.3207 1.3251 1.3626 1.54 1.5396 1.5251 1.5199 1.0957 1.0967 1.0889 1.5345 1.0961 1.0971 1.0869 1.09 1.4017 1.3984 1.5317 1.0957 1.0969 1.3932 1.3904 1.0811 1.0955 1.0919 1.0946 1.3887 1.0816 1.3885 1.0824 1.0781 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.5566 106.137 121.7658 109.5456 128.4924 102.744 102.8954 106.3197 108.0812 109.911 109.7645 112.0323 110.5721 102.0714 111.8536 107.2424 114.3268 110.2073 110.6418 102.9788 110.3824 108.0897 111.4576 113.6733 109.9907 115.5085 108.5677 106.3762 110.4321 108.7726 106.7689 111.5595 108.0573 108.8064 111.1109 108.14 109.1187 123.6806 119.2003 117.1148 114.8737 108.0031 108.9355 108.8462 109.6217 106.198 122.2935 115.8021 121.9043 122.332 118.4095 119.2573 110.9613 111.786 110.6668 107.6783 107.6443 107.9365 118.7229 120.4201 120.857 118.5168 120.6354 120.8476 110.1823 122.7546 127.063 118.9273 119.6698 121.4028 114.6304 121.8779 123.4906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 9.4487 127.2398 -112.0033 12.5867 135.246 -103.2765 -29.3427 -146.0123 90.7436 36.6616 -82.4237 157.2428 175.7553 0.4396 -93.8212 28.6005 146.9567 80.536 -157.0423 -38.6861 -0.4847 179.5908 -175.3953 4.6802 -0.264 179.3738 0.2989 -179.7806 -0.0135 -179.6447 -58.7884 -179.4395 60.8285 56.7688 -63.8823 176.3857 -179.1324 60.2165 -59.5155 169.0862 -11.6942 51.1176 -129.6628 -71.6701 107.5496 -29.5083 88.8267 -146.1858 -150.4674 -32.1324 92.8551 84.1771 -157.488 -32.5004 71.5841 -53.0493 -167.6276 -173.0379 62.3287 -52.2496 -47.9114 -172.5448 72.8769 -69.721 168.6069 53.6719 53.9389 -67.7332 177.3318 170.7984 49.1263 -65.8088 0.2451 -179.8341 -178.9896 0.9312 -179.9435 0.4588 -0.6731 179.7292 -56.5036 63.7165 -175.9372 64.7091 -175.0708 -54.7245 -179.5298 -59.3098 61.0366 179.3968 -0.6129 -0.5288 179.4615 0.0186 -179.8099 179.613 -0.2155 179.9466 -0.171 -0.0437 179.8387 -179.6988 0.4196 0.1293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0478641241 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.325999 0.000000 4.512037 6.643666 0.000000 2.943996 6.719247 2.230299 0.000000 4.445620 8.142612 2.855017 2.802279 0.000000 4.506592 8.903179 3.922359 3.145432 1.334386 0.000000 6.450693 10.201579 4.147980 4.353938 2.168640 2.239034 0.000000 3.153180 6.051131 1.400018 1.389739 2.455561 3.315124 4.296168 0.000000 5.013214 7.302658 1.429914 2.305020 3.679297 4.455901 4.534516 2.313606 0.000000 3.992573 7.004306 2.304407 1.412979 3.833330 4.251351 4.966551 2.238194 1.525454 0.000000 5.990894 7.238398 2.459304 3.605771 5.105413 5.960145 5.875497 3.478547 1.515315 2.541498 0.000000 3.463979 6.724883 2.376464 2.396216 1.438123 2.417419 3.569185 1.530544 3.509043 3.553878 4.781245 0.000000 2.738601 4.521660 2.405831 2.423232 3.786990 4.609425 5.762996 1.529970 3.260460 3.032395 3.936725 2.502110 0.000000 7.276924 8.090456 3.161641 4.835357 5.694266 6.684058 6.119918 4.461760 2.576006 3.926230 1.525967 5.510232 4.973101 0.000000 1.731457 3.976129 3.709294 2.978140 4.541322 5.076087 6.626715 2.572361 4.389158 3.739335 5.070982 3.244975 1.394440 6.244065 0.000000 4.000644 3.977545 2.734852 3.585902 4.688541 5.709439 6.520103 2.527968 3.624269 3.828347 3.822467 3.426352 1.391767 4.585363 2.377029 0.000000 7.393496 7.709692 3.139888 5.231664 5.566677 6.744573 6.121295 4.459194 3.245622 4.672776 2.577347 5.248575 4.821543 1.522284 6.177991 4.164889 0.000000 2.654062 2.688487 4.820492 4.311761 5.853194 6.421957 7.959775 3.850337 5.483524 4.887794 5.895121 4.492079 2.430748 7.016164 1.387320 2.760768 6.858064 0.000000 4.497468 2.698076 4.108762 4.758223 5.967368 6.937534 7.867617 3.820759 4.886537 4.959418 4.851658 4.624621 2.431668 5.573231 2.768201 1.384312 5.095173 2.407173 0.000000 5.703633 9.016805 3.052794 3.646621 1.335991 2.185978 1.310957 3.249395 3.743891 4.320148 5.054470 2.500777 4.646011 5.311627 5.617036 5.295122 5.131837 6.898190 6.632920 0.000000 3.950336 1.727497 4.964653 5.034230 6.450104 7.229863 8.493872 4.323665 5.674528 5.389011 5.786412 5.048908 2.794220 6.712441 2.387933 2.381807 6.382919 1.383378 1.383296 7.323003 0.000000 5.767665 10.072136 4.507324 4.033407 2.061894 1.307327 1.348226 4.248948 4.857657 4.870431 6.326697 3.445433 5.670756 6.854919 6.279351 6.661797 6.970811 7.640017 7.958920 2.074447 8.375019 0.000000 5.723890 8.366218 2.051047 2.823837 3.584967 4.253157 3.893586 2.979872 1.096472 2.165577 2.145363 3.838862 4.181970 2.747455 5.299152 4.602854 3.502934 6.472789 5.909658 3.337981 6.716835 4.359145 0.000000 3.901167 6.318662 2.882864 2.080861 4.726511 5.174118 6.027951 2.720085 2.184182 1.098059 2.616043 4.183669 2.943239 4.131496 3.454646 3.592499 4.902354 4.381691 4.496482 5.300562 4.816948 5.901852 3.040644 0.000000 4.561579 7.962954 3.201334 2.044967 4.254983 4.396192 5.030734 3.158585 2.196207 1.089216 3.128461 4.273300 4.061739 4.437290 4.623899 4.915517 5.388719 5.782650 6.023418 4.656120 6.380792 4.834746 2.381544 1.773583 0.000000 5.657456 6.250941 2.680659 3.742796 5.477325 6.380404 6.566930 3.461057 2.146823 2.803715 1.095183 4.865490 3.469119 2.167266 4.521013 3.128784 2.811333 5.143104 3.962698 5.616411 4.891701 6.928589 3.050699 2.492746 3.586713 0.000000 6.397746 7.827725 3.351019 3.986905 5.771915 6.454224 6.392069 4.199984 2.103750 2.674440 1.095298 5.554182 4.674828 2.138187 5.647721 4.691711 3.486748 6.457416 5.632839 5.735696 6.435724 6.756905 2.502949 2.629786 2.923635 1.749328 0.000000 2.816924 6.567245 3.328901 2.737308 2.051523 2.512694 4.186851 2.176783 4.359043 4.080128 5.632737 1.087833 2.731417 6.490054 2.984064 3.831641 6.257833 4.186623 4.833116 3.311716 4.966142 3.743187 4.743745 4.593382 4.736700 5.615099 6.337447 0.000000 4.170218 6.570475 2.608586 3.321333 2.073457 3.229319 3.953890 2.148574 3.963839 4.310143 5.040116 1.089990 2.738401 5.535620 3.611307 3.257235 4.975370 4.658080 4.383185 2.739330 4.967262 4.094618 4.317705 4.857858 5.128570 5.049680 5.949305 1.757187 0.000000 8.029941 8.378785 4.156450 5.698588 6.766349 7.733807 7.182911 5.387898 3.474712 4.654868 2.131778 6.524427 5.725487 1.093140 6.927227 5.207363 2.138907 7.564257 6.010010 6.402241 7.146458 7.908347 3.691454 4.668957 5.101896 2.512878 2.366736 7.471916 6.540629 0.000000 7.746175 9.061546 3.500203 5.065179 5.634965 6.533685 5.669180 4.831712 2.781724 4.166250 2.149743 5.729020 5.613786 1.094528 6.893426 5.407037 2.152665 7.796646 6.503164 5.053185 7.611882 6.498309 2.502747 4.588382 4.465446 3.063724 2.491479 6.747726 5.818044 1.744225 0.000000 4.874581 4.820028 2.357134 3.861722 4.633355 5.792269 6.221072 2.708493 3.285193 3.918056 3.314873 3.560997 2.140046 3.772298 3.362110 1.080594 3.149299 3.841215 2.122100 4.968626 3.354020 6.578245 4.171005 3.838213 4.988562 2.737357 4.312771 4.220275 3.236475 4.423693 4.600508 0.000000 7.140116 6.798874 3.320872 5.342025 5.908966 7.121821 6.784484 4.453473 3.599196 4.840948 2.820740 5.325493 4.457052 2.172015 5.747194 3.543263 1.092442 6.235232 4.261677 5.680830 5.593137 7.522703 4.131291 4.862167 5.689039 2.612648 3.768456 6.244008 4.977906 2.529545 3.069886 2.531224 0.000000 6.962770 7.741608 2.588095 4.793359 4.668037 5.892894 5.204067 3.901734 3.047725 4.495910 2.919122 4.436393 4.457035 2.185591 5.850310 3.964283 1.089693 6.654092 5.052914 4.165784 6.304474 6.095532 3.194402 4.911354 5.234466 3.246236 3.917571 5.481317 4.092320 3.065097 2.508475 2.955526 1.762470 0.000000 8.465935 8.544839 4.162773 6.279050 6.393258 7.581366 6.712193 5.499050 4.240402 5.702974 3.508207 6.173417 5.872610 2.162790 7.231957 5.142377 1.091640 7.867759 5.977238 5.797137 7.308133 7.687729 4.337676 5.950468 6.351237 3.784887 4.282773 7.204458 5.813974 2.434114 2.508879 4.092031 1.757673 1.756579 0.000000 2.766825 2.837285 5.791038 4.995292 6.569492 6.978745 8.694443 4.717061 6.389961 5.624491 6.840334 5.252597 3.406251 8.026428 2.145830 3.841949 7.925456 1.081198 3.388531 7.702415 2.147160 8.241001 7.357165 5.079867 6.418155 6.094066 7.318438 4.769098 5.490962 8.554072 8.791232 4.922401 7.304214 7.720291 8.941193 0.000000 5.578384 2.859477 4.709401 5.668054 6.745575 7.804111 8.538888 4.670381 5.455650 5.731878 5.175445 5.449688 3.404961 5.659637 3.849213 2.142417 5.024628 3.390673 1.081077 7.270844 2.150524 8.757483 6.454068 5.253135 6.797887 4.239543 5.980815 5.752457 5.067920 5.963520 6.655228 2.440570 4.053622 5.116183 5.769643 4.287416 0.000000 6.192502 8.867562 2.835295 4.074501 2.127407 3.212479 2.138631 3.401837 3.643236 4.552688 4.728585 2.834757 4.662404 4.720559 5.805059 5.028829 4.322902 6.991789 6.351224 1.078384 7.212472 3.132087 3.277507 5.455490 5.022226 5.278635 5.526632 3.802005 2.718923 5.803097 4.489368 4.508045 4.907448 3.296036 4.891819 7.888123 6.850827 0.000000 6.380022 10.963703 5.499664 4.790577 3.102018 2.088071 2.139822 5.193008 5.707474 5.582614 7.172607 4.431352 6.596293 7.730783 7.092685 7.654378 7.946617 8.456014 8.935906 3.116172 9.277867 1.079178 5.141275 6.610440 5.372636 7.815403 7.494424 4.588841 5.124892 8.757830 7.301082 7.612171 8.534252 7.099700 8.644495 8.978542 9.766767 4.144892 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3398048 0.1678672 0.1297678 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.384293 0.000000 4.597705 6.685279 0.000000 3.067730 6.780839 2.268191 0.000000 4.504134 8.234310 2.842145 2.851317 0.000000 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6.537115 2.535079 3.706468 3.836251 4.016286 3.502052 1.398404 4.802353 2.388936 0.000000 7.555788 8.029487 3.103607 5.244225 5.360263 6.491206 5.712140 4.483312 3.243259 4.671559 2.584157 5.207744 4.966186 1.531708 6.354660 4.356440 0.000000 2.683273 2.719918 4.855592 4.369954 5.910372 6.543320 8.035005 3.875737 5.653717 5.039820 6.232485 4.516461 2.443298 7.330931 1.393157 2.776095 7.090436 0.000000 4.545296 2.729876 4.103198 4.765430 6.025549 7.031394 7.893471 3.835991 4.997319 4.994411 5.103380 4.702982 2.443089 5.860128 2.781889 1.390441 5.345903 2.421879 0.000000 5.782264 9.066607 3.052919 3.747994 1.345857 2.210649 1.325144 3.288268 3.639250 4.348182 4.877781 2.519324 4.675281 5.010957 5.657464 5.313202 4.821318 6.935739 6.651508 0.000000 3.985626 1.761550 4.975750 5.062748 6.506000 7.340908 8.540435 4.340241 5.821548 5.483695 6.102034 5.098754 2.801475 7.037657 2.393489 2.388406 6.641784 1.388676 1.388450 7.344762 0.000000 5.922081 10.210913 4.467284 4.077937 2.094598 1.320652 1.362631 4.276110 4.628107 4.798608 6.034784 3.490641 5.732497 6.436793 6.387727 6.707247 6.608807 7.761373 8.027779 2.102076 8.471364 0.000000 5.785970 8.507753 2.064424 2.769735 3.311282 3.861401 3.566358 2.935636 1.095714 2.163556 2.164457 3.686267 4.219743 2.766770 5.361857 4.651966 3.504039 6.563753 5.989875 3.113401 6.809706 3.940855 0.000000 4.194702 6.442712 2.825125 2.086646 4.713507 5.128256 6.001480 2.721968 2.180006 1.096709 2.660925 4.192444 3.000288 4.175952 3.640538 3.536085 4.894364 4.562199 4.481516 5.298585 4.904107 5.852957 3.057824 0.000000 4.769004 8.075796 3.242379 2.052140 4.246838 4.283124 5.048240 3.192344 2.201198 1.088908 3.122537 4.278667 4.125241 4.446014 4.756499 4.918334 5.390535 5.913136 6.047661 4.720256 6.458278 4.752628 2.408635 1.790255 0.000000 6.029629 6.669657 2.650691 3.809573 5.416146 6.269339 6.348107 3.565880 2.138323 2.811684 1.096071 4.942019 3.733667 2.174900 4.880076 3.345223 2.804674 5.552446 4.249629 5.483009 5.267484 6.730417 3.054433 2.512042 3.568704 0.000000 6.742929 8.235486 3.365677 4.034490 5.638755 6.215655 6.091086 4.285178 2.110449 2.699497 1.097095 5.568725 4.902597 2.154452 5.972161 4.878675 3.502807 6.834875 5.892155 5.562604 6.781217 6.427705 2.536173 2.722237 2.913089 1.760357 0.000000 2.750295 6.710744 3.349840 2.722907 2.064927 2.564462 4.223930 2.181467 4.329766 4.084214 5.678636 1.086901 2.786945 6.481445 3.007015 3.951702 6.251378 4.248396 4.969310 3.327914 5.070995 3.799821 4.563482 4.619188 4.705552 5.741734 6.369303 0.000000 4.087133 6.619204 2.630246 3.338738 2.076697 3.278010 3.968858 2.145929 3.964512 4.330374 5.085759 1.089994 2.737514 5.533664 3.558713 3.336679 4.961685 4.628216 4.454675 2.728839 4.983146 4.139747 4.207592 4.853328 5.145200 5.139150 5.987900 1.773553 0.000000 8.343464 8.875511 4.153832 5.747253 6.565345 7.441641 6.726747 5.465126 3.487014 4.684858 2.143475 6.517195 5.966640 1.095736 7.248859 5.462567 2.151993 7.966120 6.361045 6.098946 7.558728 7.477478 3.719829 4.740579 5.112916 2.533406 2.388313 7.499327 6.562162 0.000000 7.915839 9.401152 3.500319 5.061700 5.337186 6.122459 5.127948 4.845646 2.783635 4.179222 2.156414 5.623196 5.759846 1.096905 7.082553 5.585012 2.162808 8.045974 6.746302 4.679573 7.880264 5.958564 2.518451 4.638453 4.478904 3.070375 2.511037 6.644690 5.748546 1.753398 0.000000 4.912834 4.867691 2.296305 3.813296 4.662473 5.818843 6.197987 2.692733 3.286617 3.836027 3.382583 3.643693 2.136095 3.908225 3.368137 1.081112 3.310284 3.857204 2.138101 4.967098 3.368155 6.574785 4.177801 3.663704 4.914161 2.774583 4.362189 4.341648 3.363227 4.571830 4.721129 0.000000 7.380714 7.179858 3.296380 5.395116 5.806121 6.990214 6.485202 4.529654 3.609710 4.851468 2.830618 5.378887 4.660538 2.178681 5.994457 3.788062 1.095452 6.540618 4.572452 5.465671 5.919771 7.283130 4.143433 4.850379 5.693716 2.607919 3.780423 6.352280 5.057763 2.530344 3.079082 2.728359 0.000000 6.983957 7.898590 2.509168 4.742655 4.423800 5.618036 4.824455 3.847053 3.007783 4.445197 2.895629 4.324262 4.484805 2.186292 5.884179 4.049184 1.091915 6.727520 5.174241 3.847231 6.409186 5.747801 3.160425 4.834854 5.203010 3.198195 3.905441 5.390743 4.009626 3.073564 2.518066 3.054119 1.766002 0.000000 8.603984 8.895626 4.119339 6.277874 6.124024 7.257496 6.197869 5.503114 4.234567 5.702316 3.521733 6.089061 6.005355 2.174350 7.396182 5.338314 1.094620 8.100202 6.248521 5.403728 7.582779 7.233363 4.330179 5.956042 6.354427 3.794715 4.310108 7.153148 5.755039 2.461610 2.513793 4.267538 1.767801 1.768233 0.000000 2.787904 2.861977 5.833815 5.068153 6.629100 7.115401 8.786081 4.745831 6.573761 5.805748 7.200570 5.264736 3.420050 8.357845 2.153325 3.857725 8.162927 1.081636 3.402891 7.745164 2.153867 8.384838 7.455110 5.310523 6.580278 6.530202 7.732610 4.810928 5.439198 8.984347 9.053052 4.938833 7.617728 7.788968 9.178340 0.000000 5.627486 2.878929 4.698580 5.666468 6.810989 7.899054 8.555691 4.688860 5.551277 5.736830 5.398436 5.547341 3.420539 5.952221 3.864291 2.153782 5.303992 3.403585 1.082409 7.289537 2.154209 8.819222 6.542442 5.188488 6.794987 4.470923 6.205946 5.911215 5.175692 6.317845 6.917143 2.470412 4.383392 5.278315 6.090136 4.298835 0.000000 6.234896 8.864245 2.872806 4.194582 2.131584 3.236480 2.154138 3.447558 3.627726 4.628351 4.621122 2.842616 4.672486 4.494195 5.808483 5.028850 4.043622 6.982689 6.337120 1.078086 7.189708 3.159678 3.210159 5.473607 5.149967 5.175446 5.436976 3.802111 2.683530 5.567130 4.229920 4.509153 4.696964 3.009453 4.529028 7.877075 6.840254 0.000000 6.564124 11.123065 5.445775 4.819106 3.135771 2.101244 2.155325 5.214661 5.442483 5.480682 6.828120 4.478899 6.661495 7.251360 7.219606 7.696899 7.542488 8.600620 9.008319 3.144117 9.389708 1.079497 4.686022 6.543560 5.245945 7.575790 7.096010 4.653972 5.176689 8.252941 6.687906 7.595145 8.257871 6.725921 8.138356 9.155587 9.827307 4.173348 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3457640 0.1614894 0.1261396 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2158.3851667032 39 39 39 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 -0.0478756735 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2154.5813786506 39 39 39 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 -0.0474210576 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.7915243830 39 39 39 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 -0.0478628314 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2158.9153625425 39 39 39 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 -0.0479482464 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2158.7365400193 39 39 39 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 -0.0478565085 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2158.7744388939 39 39 39 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 -0.0478155150 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2158.4270310361 39 39 39 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 -0.0477728050 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.7672307831 39 39 39 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 -0.0477124273 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.0332508501 39 39 39 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 -0.0476514259 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.6616724694 39 39 39 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 -0.0476300142 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.5123620582 39 39 39 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 -0.0476293446 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.5875740527 39 39 39 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 -0.0476370937 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.8091738043 39 39 39 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 -0.0476568558 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2156.9800160006 39 39 39 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 -0.0476712807 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.1149129892 39 39 39 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 -0.0476782930 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.1221584605 39 39 39 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 -0.0476772591 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.1252910992 39 39 39 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 -0.0476804418 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.0821879065 39 39 39 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 -0.0476769128 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.0862998777 39 39 39 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 -0.0476775021 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.0864459947 39 39 39 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 -0.0476769277 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.0985995814 39 39 39 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 -0.0476775301 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.0998032467 39 39 39 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 -0.0476771610 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 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= 602 RedAO= T EigKep= 1.63D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.59D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1816.73453676310 -1816.94938522960 -0.214848466504 -1817.23889948081 -0.289514251206 -1817.25479449614 -0.015895015335 -1817.26586001771 -0.011065521564 -1817.26627771583 -0.000417698122 -1817.26632136174 -0.000043645912 -1817.26632445683 -0.000003095094 -1817.26632474707 -0.000000290238 -1817.26632477545 -0.000000028380 -1817.26632477858 -0.000000003130 -1817.26632477891 -0.000000000330 -1817.26632477895 -0.000000000041 -1817.26632477904 -0.000000000085 -1817.26632477908 -0.000000000043 -1817.26632478 15 1.812048210075e+03 -8.630162757254e+03 2.823937080167e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. 1.07114773e+00 1.92866440e+00 5.38975860e-02 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 17 17 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012959513 0.005523120 -0.007032916 0.000190324 -0.015417855 -0.000745569 -0.007850644 0.000529809 0.014490276 0.010699555 0.007444527 -0.008225961 -0.004566070 -0.010739070 0.005068288 0.015140362 -0.001892695 -0.010861792 -0.004763517 0.013933352 0.003925311 0.006523099 -0.009060131 0.007542908 -0.007021435 0.005525401 -0.007734529 -0.008139966 0.001966016 -0.010578055 -0.002081074 -0.001940982 -0.002520174 0.004657332 -0.006205927 0.003776148 -0.000640877 -0.000931875 0.000674056 -0.002684918 0.001391168 -0.000660286 -0.004171310 -0.003298996 0.002614824 -0.004345631 0.001474324 0.003413620 -0.000008681 -0.001201348 0.003822206 0.003270947 -0.002953933 -0.002492999 -0.004062592 -0.001225504 0.002659286 -0.012112400 -0.006510650 0.009384567 0.000112019 0.007618013 0.000260446 0.007218022 0.015824776 -0.005778199 0.001202093 -0.000144792 0.001022261 0.000803690 -0.001162327 0.001656017 0.001081380 0.000839815 0.000460070 0.001402438 -0.000636431 0.001033078 0.000021484 0.000810920 -0.001603048 -0.000422577 0.000088759 -0.001592472 -0.002260637 -0.000048658 -0.000353047 -0.001706438 -0.000829511 -0.000639448 0.000330001 0.001854967 0.000048699 -0.000148848 0.002037638 -0.000583405 0.000579899 -0.001974722 -0.000417056 0.002435568 0.000729322 -0.000281024 -0.001859671 0.000607973 0.001178649 0.000381683 -0.000234917 -0.000290151 -0.000493730 -0.001137937 0.000287489 0.000036238 -0.000992627 -0.000679017 0.000295371 0.000340993 -0.000249051 0.015824776 0.005234352 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27099545600 -1817.27099628500 -0.000000828997 -1817.27099628909 -0.000000004089 -1817.27099629478 -0.000000005691 -1817.27099629526 -0.000000000477 -1817.27099629542 -0.000000000166 -1817.27099629563 -0.000000000207 -1817.27099629556 0.000000000071 -1817.27099630 8 1.811345111995e+03 -8.589980136441e+03 2.804317163395e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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) PT265936.300S Mon Sep 13 16:37:38 2021 8.09359455e-01 1.95975789e+00 1.00238133e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.2709963 3.783E-9 3.099E-6 6.8904846,-13.9290848,7.0386002,-3.3979482,3.952039,-7.3470696 C01 [X(C15H17Cl2N3O2)] -1.8082065 -1.1113786 -0.031438 0.000003546 0.000001251 -0.000004380 -0.000003886 -0.000004625 -0.000002150 -0.000000140 0.000005314 -0.000003141 -0.000000272 -0.000003337 0.000004142 0.000002578 -0.000000629 0.000002898 0.000001417 0.000004148 -0.000001585 0.000004338 -0.000001439 -0.000000966 -0.000005631 0.000003472 -0.000009440 0.000005687 -0.000005637 0.000008510 -0.000000878 0.000000103 -0.000001383 -0.000004341 0.000005852 0.000008943 0.000000765 0.000001470 -0.000000736 0.000002719 0.000001947 -0.000000753 0.000004719 -0.000001941 -0.000001294 -0.000009109 -0.000000381 0.000000498 -0.000003614 -0.000003303 0.000001504 0.000000049 0.000003066 -0.000000046 0.000002110 -0.000005841 -0.000004653 -0.000003917 -0.000000017 0.000000026 0.000002290 -0.000002232 -0.000003539 -0.000001422 0.000000936 -0.000002334 0.000002655 -0.000005681 -0.000001971 -0.000001134 0.000000890 0.000000615 -0.000003425 0.000000468 -0.000000352 -0.000001400 -0.000000150 -0.000001457 -0.000002623 0.000000774 0.000000508 -0.000000428 0.000003628 0.000000523 0.000000591 -0.000002076 -0.000001794 0.000002117 -0.000002151 -0.000001392 -0.000001106 0.000002117 0.000003233 0.000000673 0.000002024 0.000003277 -0.000000486 0.000000697 0.000001130 0.000001804 0.000000639 0.000003320 0.000002955 0.000001153 0.000003534 0.000001947 0.000001258 0.000003897 -0.000003661 -0.000001644 -0.000003402 -0.000001729 0.000000501 0.000000302 0.000003226 0.000000017 0.000001699 0.000003014 -0.000000639 -0.000001791 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization propiconazole_RR CONF181 octanol EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization propiconazole_RR CONF181 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF181/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7657 1.7615 1.4211 1.4547 1.413 1.4339 1.3604 1.4509 1.3459 1.3207 1.3251 1.3626 1.54 1.5396 1.5251 1.5199 1.0957 1.0967 1.0889 1.5345 1.0961 1.0971 1.0869 1.09 1.4017 1.3984 1.5317 1.0957 1.0969 1.3932 1.3904 1.0811 1.0955 1.0919 1.0946 1.3887 1.0816 1.3885 1.0824 1.0781 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.5566 106.137 121.7658 109.5456 128.4924 102.744 102.8954 106.3197 108.0812 109.911 109.7645 112.0323 110.5721 102.0714 111.8536 107.2424 114.3268 110.2073 110.6418 102.9788 110.3824 108.0897 111.4576 113.6733 109.9907 115.5085 108.5677 106.3762 110.4321 108.7726 106.7689 111.5595 108.0573 108.8064 111.1109 108.14 109.1187 123.6806 119.2003 117.1148 114.8737 108.0031 108.9355 108.8462 109.6217 106.198 122.2935 115.8021 121.9043 122.332 118.4095 119.2573 110.9613 111.786 110.6668 107.6783 107.6443 107.9365 118.7229 120.4201 120.857 118.5168 120.6354 120.8476 110.1823 122.7546 127.063 118.9273 119.6698 121.4028 114.6304 121.8779 123.4906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 18 9.4487 127.2398 -112.0033 12.5867 135.246 -103.2765 -29.3427 -146.0123 90.7436 36.6616 -82.4237 157.2428 175.7553 0.4396 -93.8212 28.6005 146.9567 80.536 -157.0423 -38.6861 -0.4847 179.5908 -175.3953 4.6802 -0.264 179.3738 0.2989 -179.7806 -0.0135 -179.6447 -58.7884 -179.4395 60.8285 56.7688 -63.8823 176.3857 -179.1324 60.2165 -59.5155 169.0862 -11.6942 51.1176 -129.6628 -71.6701 107.5496 -29.5083 88.8267 -146.1858 -150.4674 -32.1324 92.8551 84.1771 -157.488 -32.5004 71.5841 -53.0493 -167.6276 -173.0379 62.3287 -52.2496 -47.9114 -172.5448 72.8769 -69.721 168.6069 53.6719 53.9389 -67.7332 177.3318 170.7984 49.1263 -65.8088 0.2451 -179.8341 -178.9896 0.9312 -179.9435 0.4588 -0.6731 179.7292 -56.5036 63.7165 -175.9372 64.7091 -175.0708 -54.7245 -179.5298 -59.3098 61.0366 179.3968 -0.6129 -0.5288 179.4615 0.0186 -179.8099 179.613 -0.2155 179.9466 -0.171 -0.0437 179.8387 -179.6988 0.4196 0.1293 -179.7523 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00042 0.00117 0.00259 0.00323 0.00409 0.00447 0.00690 0.00845 0.00881 0.01201 0.01704 0.01778 0.02091 0.02339 0.02447 0.02540 0.02704 0.03011 0.03277 0.03629 0.03660 0.03746 0.03765 0.03987 0.04098 0.04228 0.04476 0.04514 0.04575 0.04764 0.05194 0.05376 0.05794 0.06050 0.07041 0.07241 0.07315 0.07595 0.08372 0.08600 0.09110 0.10091 0.10391 0.10489 0.10885 0.11232 0.11303 0.11519 0.11694 0.11786 0.12040 0.12267 0.13468 0.14589 0.15028 0.15430 0.15730 0.15768 0.17800 0.18188 0.19148 0.19838 0.20335 0.20901 0.21159 0.22171 0.23275 0.23428 0.23842 0.23973 0.25027 0.25279 0.25439 0.25969 0.27770 0.28461 0.29017 0.29228 0.30348 0.30536 0.32137 0.32335 0.32709 0.32804 0.32893 0.33022 0.33116 0.33314 0.34095 0.34351 0.34462 0.34780 0.35164 0.35816 0.36038 0.36242 0.36412 0.36866 0.36869 0.37352 0.38068 0.39042 0.40318 0.42636 0.44313 0.45119 0.46344 0.49770 0.50098 0.51526 0.55426 Angle between quadratic step and forces= 76.39 degrees. 1 2 0.00023303 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.33667 3.32885 2.68545 2.74908 2.67027 2.70960 2.57071 2.74171 2.54330 2.49567 2.50416 2.57500 2.91023 2.90942 2.88203 2.87220 2.07060 2.07248 2.05774 2.89969 2.07127 2.07321 2.05394 2.05979 2.64881 2.64260 2.89451 2.07064 2.07285 2.63269 2.62755 2.04301 2.07011 2.06342 2.06853 2.62422 2.04400 2.62379 2.04546 2.03729 2.03995 1.91212 1.85244 2.12521 1.91193 2.24261 1.79322 1.79586 1.85563 1.88637 1.91831 1.91575 1.95533 1.92985 1.78148 1.95221 1.87173 1.99538 1.92348 1.93106 1.79732 1.92654 1.88652 1.94530 1.98397 1.91970 2.01600 1.89486 1.85662 1.92740 1.89844 1.86347 1.94708 1.88595 1.89903 1.93925 1.88740 1.90448 2.15863 2.08044 2.04404 2.00492 1.88501 1.90128 1.89972 1.91326 1.85350 2.13442 2.02113 2.12763 2.13510 2.06664 2.08143 1.93664 1.95103 1.93150 1.87934 1.87875 1.88385 2.07211 2.10173 2.10935 2.06851 2.10548 2.10919 1.92304 2.14247 2.21767 2.07567 2.08863 2.11888 2.00068 2.12717 2.15532 0.16491 2.22075 -1.95483 0.21968 2.36049 -1.80251 -0.51213 -2.54840 1.58377 0.63987 -1.43856 2.74441 3.06751 0.00767 -1.63749 0.49917 2.56488 1.40562 -2.74091 -0.67520 -0.00846 3.13445 -3.06123 0.08168 -0.00461 3.13066 0.00522 -3.13776 -0.00024 -3.13539 -1.02605 -3.13181 1.06166 0.99080 -1.11496 3.07851 -3.12645 1.05098 -1.03874 2.95111 -0.20410 0.89217 -2.26304 -1.25088 1.87709 -0.51502 1.55032 -2.55142 -2.62615 -0.56082 1.62063 1.46917 -2.74868 -0.56724 1.24938 -0.92589 -2.92565 -3.02008 1.08784 -0.91193 -0.83621 -3.01148 1.27194 -1.21686 2.94275 0.93675 0.94141 -1.18217 3.09502 2.98099 0.85741 -1.14858 0.00428 -3.13870 -3.12396 0.01625 -3.14061 0.00801 -0.01175 3.13687 -0.98617 1.11206 -3.07068 1.12939 -3.05556 -0.95512 -3.13339 -1.03515 1.06529 3.13107 -0.01070 -0.00923 3.13219 0.00032 -3.13827 3.13484 -0.00376 3.14066 -0.00298 -0.00076 3.13878 -3.13634 0.00732 0.00226 -3.13727 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00021 -0.00021 -0.00020 0.00019 0.00018 0.00018 0.00015 0.00014 0.00014 -0.00003 -0.00002 -0.00002 -0.00009 0.00001 0.00018 0.00018 0.00018 0.00006 0.00007 0.00006 -0.00001 0.00002 0.00009 0.00013 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00012 0.00011 0.00011 0.00014 0.00012 0.00013 0.00012 0.00011 0.00012 -0.00006 0.00002 -0.00007 0.00001 -0.00006 0.00002 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00011 -0.00006 -0.00006 -0.00006 -0.00015 -0.00017 -0.00016 -0.00015 -0.00017 -0.00015 -0.00018 -0.00020 -0.00019 0.00014 0.00014 0.00015 0.00018 0.00018 0.00019 0.00017 0.00017 0.00017 0.00014 0.00012 0.00006 0.00004 -0.00010 -0.00009 -0.00003 -0.00002 0.00018 0.00018 0.00017 0.00017 0.00017 0.00017 0.00016 0.00016 0.00016 -0.00004 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 0.00004 0.00002 -0.00000 -0.00004 -0.00002 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00002 0.00001 -0.00000 0.00002 0.00003 -0.00001 -0.00000 -0.00003 -0.00002 0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00003 0.00002 -0.00004 -0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 -0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00021 -0.00021 -0.00020 0.00019 0.00018 0.00018 0.00015 0.00014 0.00014 -0.00003 -0.00002 -0.00002 -0.00009 0.00001 0.00018 0.00018 0.00018 0.00006 0.00007 0.00006 -0.00001 0.00002 0.00009 0.00013 -0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00000 0.00012 0.00011 0.00011 0.00014 0.00012 0.00013 0.00012 0.00011 0.00012 -0.00006 0.00002 -0.00007 0.00001 -0.00006 0.00002 -0.00009 -0.00009 -0.00009 -0.00011 -0.00011 -0.00011 -0.00006 -0.00006 -0.00006 -0.00015 -0.00017 -0.00016 -0.00015 -0.00017 -0.00015 -0.00018 -0.00020 -0.00019 0.00014 0.00014 0.00015 0.00018 0.00018 0.00019 0.00017 0.00017 0.00017 0.00014 0.00012 0.00006 0.00004 -0.00010 -0.00009 -0.00003 -0.00002 0.00018 0.00018 0.00017 0.00017 0.00017 0.00017 0.00016 0.00016 0.00016 -0.00004 -0.00005 -0.00002 -0.00003 -0.00001 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00003 0.00002 0.00002 3.33671 3.32887 2.68545 2.74904 2.67026 2.70961 2.57072 2.74171 2.54330 2.49566 2.50416 2.57500 2.91025 2.90943 2.88203 2.87220 2.07060 2.07248 2.05774 2.89967 2.07128 2.07322 2.05395 2.05979 2.64881 2.64261 2.89451 2.07065 2.07285 2.63270 2.62755 2.04301 2.07011 2.06343 2.06853 2.62422 2.04399 2.62380 2.04546 2.03729 2.03996 1.91212 1.85246 2.12523 1.91193 2.24260 1.79322 1.79586 1.85565 1.88637 1.91830 1.91575 1.95531 1.92986 1.78148 1.95224 1.87176 1.99537 1.92348 1.93104 1.79730 1.92655 1.88652 1.94529 1.98399 1.91969 2.01604 1.89488 1.85658 1.92740 1.89844 1.86346 1.94708 1.88597 1.89902 1.93925 1.88740 1.90447 2.15863 2.08045 2.04403 2.00494 1.88500 1.90130 1.89973 1.91325 1.85350 2.13442 2.02111 2.12765 2.13510 2.06663 2.08143 1.93665 1.95104 1.93150 1.87933 1.87874 1.88384 2.07209 2.10173 2.10936 2.06851 2.10548 2.10919 1.92305 2.14248 2.21766 2.07568 2.08863 2.11888 2.00068 2.12717 2.15532 0.16470 2.22054 -1.95502 0.21987 2.36067 -1.80234 -0.51198 -2.54825 1.58391 0.63983 -1.43859 2.74439 3.06742 0.00768 -1.63731 0.49936 2.56506 1.40568 -2.74084 -0.67514 -0.00847 3.13447 -3.06114 0.08181 -0.00461 3.13066 0.00523 -3.13779 -0.00024 -3.13539 -1.02593 -3.13170 1.06177 0.99094 -1.11483 3.07864 -3.12633 1.05108 -1.03863 2.95105 -0.20408 0.89210 -2.26303 -1.25094 1.87711 -0.51511 1.55023 -2.55152 -2.62626 -0.56093 1.62052 1.46911 -2.74875 -0.56730 1.24923 -0.92606 -2.92581 -3.02023 1.08767 -0.91208 -0.83639 -3.01168 1.27176 -1.21672 2.94289 0.93690 0.94159 -1.18199 3.09521 2.98116 0.85758 -1.14841 0.00442 -3.13858 -3.12390 0.01630 -3.14071 0.00792 -0.01178 3.13685 -0.98599 1.11224 -3.07051 1.12956 -3.05539 -0.95495 -3.13323 -1.03499 1.06544 3.13103 -0.01074 -0.00925 3.13217 0.00032 -3.13827 3.13482 -0.00377 3.14064 -0.00301 -0.00077 3.13877 -3.13630 0.00736 0.00228 -3.13724 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000001 0.001472 0.000233 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.302825e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 1 2 3 3 4 4 5 5 5 6 7 7 8 8 9 9 9 10 10 11 11 11 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 19 19 20 22 15 21 8 9 8 10 6 12 20 22 20 22 12 13 10 11 23 24 25 14 26 27 28 29 15 16 17 30 31 18 19 32 33 34 35 21 36 21 37 38 39 1.7657 1.7615 1.4211 1.4547 1.413 1.4339 1.3604 1.4509 1.3459 1.3207 1.3251 1.3626 1.54 1.5396 1.5251 1.5199 1.0957 1.0967 1.0889 1.5345 1.0961 1.0971 1.0869 1.09 1.4017 1.3984 1.5317 1.0957 1.0969 1.3932 1.3904 1.0811 1.0955 1.0919 1.0946 1.3887 1.0816 1.3885 1.0824 1.0781 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 8 8 6 6 12 5 20 3 3 3 4 4 12 3 3 3 10 10 11 4 4 4 9 9 24 9 9 9 14 14 26 5 5 5 8 8 28 8 8 15 11 11 11 17 17 30 1 1 13 13 13 19 14 14 14 33 33 34 15 15 21 16 16 21 5 5 7 2 2 18 6 6 7 3 4 5 5 5 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 9 10 12 20 20 22 22 4 12 13 12 13 13 10 11 23 11 23 23 9 24 25 24 25 25 14 26 27 26 27 27 8 28 29 28 29 29 15 16 16 17 30 31 30 31 31 13 18 18 19 32 32 33 34 35 34 35 35 21 36 36 21 37 37 7 38 38 18 19 19 7 39 39 109.5566 106.137 121.7658 109.5456 128.4924 102.744 102.8954 106.3197 108.0812 109.911 109.7645 112.0323 110.5721 102.0714 111.8536 107.2424 114.3268 110.2073 110.6418 102.9788 110.3824 108.0897 111.4576 113.6733 109.9907 115.5085 108.5677 106.3762 110.4321 108.7726 106.7689 111.5595 108.0573 108.8064 111.1109 108.14 109.1187 123.6806 119.2003 117.1148 114.8737 108.0031 108.9355 108.8462 109.6217 106.198 122.2935 115.8021 121.9043 122.332 118.4095 119.2573 110.9613 111.786 110.6668 107.6783 107.6443 107.9365 118.7229 120.4201 120.857 118.5168 120.6354 120.8476 110.1823 122.7546 127.063 118.9273 119.6698 121.4028 114.6304 121.8779 123.4906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 9 9 9 8 8 8 10 10 10 8 8 8 12 20 6 6 6 20 20 20 6 6 12 12 5 5 22 22 20 20 3 3 3 4 4 4 13 13 13 3 3 4 4 12 12 3 3 3 11 11 11 23 23 23 3 3 3 10 10 10 23 23 23 9 9 9 26 26 26 27 27 27 8 8 16 16 8 8 15 15 11 11 11 30 30 30 31 31 31 1 1 13 13 13 13 32 32 15 15 36 36 16 16 37 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 9 9 9 8 8 8 10 10 10 6 6 12 12 12 12 12 12 20 20 20 20 22 22 20 20 22 22 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 4 12 13 10 11 23 3 12 13 9 24 25 22 22 8 28 29 8 28 29 7 38 7 38 7 39 5 38 6 39 5 28 29 5 28 29 5 28 29 15 16 15 16 15 16 4 24 25 4 24 25 4 24 25 14 26 27 14 26 27 14 26 27 17 30 31 17 30 31 17 30 31 1 18 1 18 19 32 19 32 33 34 35 33 34 35 33 34 35 21 36 21 36 21 37 21 37 2 19 2 19 2 18 2 9.4487 127.2398 -112.0033 12.5867 135.246 -103.2765 -29.3427 -146.0123 90.7436 36.6616 -82.4237 157.2428 175.7553 0.4396 -93.8212 28.6005 146.9567 80.536 -157.0423 -38.6861 -0.4847 179.5908 -175.3953 4.6802 -0.264 179.3738 0.2989 -179.7806 -0.0135 -179.6447 -58.7884 -179.4395 60.8285 56.7688 -63.8823 176.3857 -179.1324 60.2165 -59.5155 169.0862 -11.6942 51.1176 -129.6628 -71.6701 107.5496 -29.5083 88.8267 -146.1858 -150.4674 -32.1324 92.8551 84.1771 -157.488 -32.5004 71.5841 -53.0493 -167.6276 -173.0379 62.3287 -52.2496 -47.9114 -172.5448 72.8769 -69.721 168.6069 53.6719 53.9389 -67.7332 177.3318 170.7984 49.1263 -65.8088 0.2451 -179.8341 -178.9896 0.9312 -179.9435 0.4588 -0.6731 179.7292 -56.5036 63.7165 -175.9372 64.7091 -175.0708 -54.7245 -179.5298 -59.3098 61.0366 179.3968 -0.6129 -0.5288 179.4615 0.0186 -179.8099 179.613 -0.2155 179.9466 -0.171 -0.0437 179.8387 -179.6988 0.4196 0.1293 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 624 A 602 A 602 962 624 89 89 2157.0998032467 39 39 39 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 -0.0476771610 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.384293 0.000000 4.597705 6.685279 0.000000 3.067730 6.780839 2.268191 0.000000 4.504134 8.234310 2.842145 2.851317 0.000000 4.626494 9.059300 3.886769 3.148528 1.360363 0.000000 6.580393 10.280191 4.122453 4.445245 2.190423 2.258511 0.000000 3.205810 6.101738 1.421080 1.413048 2.473612 3.328483 4.332875 0.000000 5.189981 7.489328 1.454749 2.316065 3.559261 4.254513 4.353206 2.349421 0.000000 4.222798 7.133585 2.317371 1.433858 3.821746 4.169020 4.952707 2.275722 1.525104 0.000000 6.294260 7.604733 2.464242 3.654400 4.980453 5.754188 5.590037 3.563311 1.519904 2.558480 0.000000 3.441025 6.809334 2.397836 2.416636 1.450853 2.456349 3.602081 1.540027 3.484873 3.570402 4.803206 0.000000 2.779733 4.562991 2.424882 2.449342 3.823842 4.672554 5.805399 1.539599 3.373120 3.113331 4.158408 2.531470 0.000000 7.519666 8.482877 3.157528 4.865121 5.480652 6.385152 5.683331 4.516214 2.583287 3.944630 1.534452 5.477621 5.170309 0.000000 1.765691 4.013293 3.748503 3.043603 4.587527 5.176672 6.702194 2.593961 4.543617 3.896807 5.364451 3.248094 1.401689 6.497200 0.000000 4.048057 4.015785 2.720727 3.580489 4.735802 5.775904 6.537115 2.535079 3.706468 3.836251 4.016286 3.502052 1.398404 4.802353 2.388936 0.000000 7.555788 8.029487 3.103607 5.244225 5.360263 6.491206 5.712140 4.483312 3.243259 4.671559 2.584157 5.207744 4.966186 1.531708 6.354660 4.356440 0.000000 2.683273 2.719918 4.855592 4.369954 5.910372 6.543320 8.035005 3.875737 5.653717 5.039820 6.232485 4.516461 2.443298 7.330931 1.393157 2.776095 7.090436 0.000000 4.545296 2.729876 4.103198 4.765430 6.025549 7.031394 7.893471 3.835991 4.997319 4.994411 5.103380 4.702982 2.443089 5.860128 2.781889 1.390441 5.345903 2.421879 0.000000 5.782264 9.066607 3.052919 3.747994 1.345857 2.210649 1.325144 3.288268 3.639250 4.348182 4.877781 2.519324 4.675281 5.010957 5.657464 5.313202 4.821318 6.935739 6.651508 0.000000 3.985626 1.761550 4.975750 5.062748 6.506000 7.340908 8.540435 4.340241 5.821548 5.483695 6.102034 5.098754 2.801475 7.037657 2.393489 2.388406 6.641784 1.388676 1.388450 7.344762 0.000000 5.922081 10.210913 4.467284 4.077937 2.094598 1.320652 1.362631 4.276110 4.628107 4.798608 6.034784 3.490641 5.732497 6.436793 6.387727 6.707247 6.608807 7.761373 8.027779 2.102076 8.471364 0.000000 5.785970 8.507753 2.064424 2.769735 3.311282 3.861401 3.566358 2.935636 1.095714 2.163556 2.164457 3.686267 4.219743 2.766770 5.361857 4.651966 3.504039 6.563753 5.989875 3.113401 6.809706 3.940855 0.000000 4.194702 6.442712 2.825125 2.086646 4.713507 5.128256 6.001480 2.721968 2.180006 1.096709 2.660925 4.192444 3.000288 4.175952 3.640538 3.536085 4.894364 4.562199 4.481516 5.298585 4.904107 5.852957 3.057824 0.000000 4.769004 8.075796 3.242379 2.052140 4.246838 4.283124 5.048240 3.192344 2.201198 1.088908 3.122537 4.278667 4.125241 4.446014 4.756499 4.918334 5.390535 5.913136 6.047661 4.720256 6.458278 4.752628 2.408635 1.790255 0.000000 6.029629 6.669657 2.650691 3.809573 5.416146 6.269339 6.348107 3.565880 2.138323 2.811684 1.096071 4.942019 3.733667 2.174900 4.880076 3.345223 2.804674 5.552446 4.249629 5.483009 5.267484 6.730417 3.054433 2.512042 3.568704 0.000000 6.742929 8.235486 3.365677 4.034490 5.638755 6.215655 6.091086 4.285178 2.110449 2.699497 1.097095 5.568725 4.902597 2.154452 5.972161 4.878675 3.502807 6.834875 5.892155 5.562604 6.781217 6.427705 2.536173 2.722237 2.913089 1.760357 0.000000 2.750295 6.710744 3.349840 2.722907 2.064927 2.564462 4.223930 2.181467 4.329766 4.084214 5.678636 1.086901 2.786945 6.481445 3.007015 3.951702 6.251378 4.248396 4.969310 3.327914 5.070995 3.799821 4.563482 4.619188 4.705552 5.741734 6.369303 0.000000 4.087133 6.619204 2.630246 3.338738 2.076697 3.278010 3.968858 2.145929 3.964512 4.330374 5.085759 1.089994 2.737514 5.533664 3.558713 3.336679 4.961685 4.628216 4.454675 2.728839 4.983146 4.139747 4.207592 4.853328 5.145200 5.139150 5.987900 1.773553 0.000000 8.343464 8.875511 4.153832 5.747253 6.565345 7.441641 6.726747 5.465126 3.487014 4.684858 2.143475 6.517195 5.966640 1.095736 7.248859 5.462567 2.151993 7.966120 6.361045 6.098946 7.558728 7.477478 3.719829 4.740579 5.112916 2.533406 2.388313 7.499327 6.562162 0.000000 7.915839 9.401152 3.500319 5.061700 5.337186 6.122459 5.127948 4.845646 2.783635 4.179222 2.156414 5.623196 5.759846 1.096905 7.082553 5.585012 2.162808 8.045974 6.746302 4.679573 7.880264 5.958564 2.518451 4.638453 4.478904 3.070375 2.511037 6.644690 5.748546 1.753398 0.000000 4.912834 4.867691 2.296305 3.813296 4.662473 5.818843 6.197987 2.692733 3.286617 3.836027 3.382583 3.643693 2.136095 3.908225 3.368137 1.081112 3.310284 3.857204 2.138101 4.967098 3.368155 6.574785 4.177801 3.663704 4.914161 2.774583 4.362189 4.341648 3.363227 4.571830 4.721129 0.000000 7.380714 7.179858 3.296380 5.395116 5.806121 6.990214 6.485202 4.529654 3.609710 4.851468 2.830618 5.378887 4.660538 2.178681 5.994457 3.788062 1.095452 6.540618 4.572452 5.465671 5.919771 7.283130 4.143433 4.850379 5.693716 2.607919 3.780423 6.352280 5.057763 2.530344 3.079082 2.728359 0.000000 6.983957 7.898590 2.509168 4.742655 4.423800 5.618036 4.824455 3.847053 3.007783 4.445197 2.895629 4.324262 4.484805 2.186292 5.884179 4.049184 1.091915 6.727520 5.174241 3.847231 6.409186 5.747801 3.160425 4.834854 5.203010 3.198195 3.905441 5.390743 4.009626 3.073564 2.518066 3.054119 1.766002 0.000000 8.603984 8.895626 4.119339 6.277874 6.124024 7.257496 6.197869 5.503114 4.234567 5.702316 3.521733 6.089061 6.005355 2.174350 7.396182 5.338314 1.094620 8.100202 6.248521 5.403728 7.582779 7.233363 4.330179 5.956042 6.354427 3.794715 4.310108 7.153148 5.755039 2.461610 2.513793 4.267538 1.767801 1.768233 0.000000 2.787904 2.861977 5.833815 5.068153 6.629100 7.115401 8.786081 4.745831 6.573761 5.805748 7.200570 5.264736 3.420050 8.357845 2.153325 3.857725 8.162927 1.081636 3.402891 7.745164 2.153867 8.384838 7.455110 5.310523 6.580278 6.530202 7.732610 4.810928 5.439198 8.984347 9.053052 4.938833 7.617728 7.788968 9.178340 0.000000 5.627486 2.878929 4.698580 5.666468 6.810989 7.899054 8.555691 4.688860 5.551277 5.736830 5.398436 5.547341 3.420539 5.952221 3.864291 2.153782 5.303992 3.403585 1.082409 7.289537 2.154209 8.819222 6.542442 5.188488 6.794987 4.470923 6.205946 5.911215 5.175692 6.317845 6.917143 2.470412 4.383392 5.278315 6.090136 4.298835 0.000000 6.234896 8.864245 2.872806 4.194582 2.131584 3.236480 2.154138 3.447558 3.627726 4.628351 4.621122 2.842616 4.672486 4.494195 5.808483 5.028850 4.043622 6.982689 6.337120 1.078086 7.189708 3.159678 3.210159 5.473607 5.149967 5.175446 5.436976 3.802111 2.683530 5.567130 4.229920 4.509153 4.696964 3.009453 4.529028 7.877075 6.840254 0.000000 6.564124 11.123065 5.445775 4.819106 3.135771 2.101244 2.155325 5.214661 5.442483 5.480682 6.828120 4.478899 6.661495 7.251360 7.219606 7.696899 7.542488 8.600620 9.008319 3.144117 9.389708 1.079497 4.686022 6.543560 5.245945 7.575790 7.096010 4.653972 5.176689 8.252941 6.687906 7.595145 8.257871 6.725921 8.138356 9.155587 9.827307 4.173348 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3457640 0.1614894 0.1261396 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= 602 RedAO= T EigKep= 1.63D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.59D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27099629541 -1817.27099630 1 1.811345112068e+03 -8.589980135474e+03 2.804317162355e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 12057 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 810000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 4.54D-14 1.00D-09 XBig12= 2.53D+02 6.68D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 4.54D-14 1.00D-09 XBig12= 4.58D+01 1.01D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.70D-01 6.18D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.25D-03 4.07D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 7.02D-06 2.56D-04. 104 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.53D-08 1.12D-05. 46 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.47D-11 3.38D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 3.02D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 7.49D-15 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 297.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 359.924 8.860 301.734 -12.318 -34.431 229.998 385.707 7.779 342.655 -12.675 -47.611 261.456 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT133902.400S Mon Sep 13 18:57:35 2021 8.09359419e-01 1.95975820e+00 1.00238082e-01 3.59924230e+02 8.85967762e+00 3.01733881e+02 -1.23184418e+01 -3.44307176e+01 2.29998136e+02 -13.6226 -10.0955 -0.0017 -0.0013 0.0009 7.4407 12.4433 26.9365 30.5640 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 4.2981 26.2645 30.4608 33.6238 60.5690 68.1398 95.2984 108.8050 125.0612 150.6227 167.0190 174.8142 199.2426 208.2307 253.8836 261.8223 293.5789 306.4077 320.7851 339.4005 376.3597 393.1207 401.5190 435.3919 462.2738 464.9638 505.7887 522.9886 574.9502 638.2758 647.5822 670.6748 680.0379 692.3905 714.6390 746.0378 790.8370 793.5293 809.1709 834.5203 841.1471 876.8981 880.7525 884.8858 901.2943 903.7057 908.6550 945.8199 978.4953 986.9467 1007.2978 1013.3534 1025.5635 1032.7262 1060.5001 1073.0143 1075.4663 1110.8969 1115.5562 1123.7156 1141.4393 1162.8553 1165.4547 1187.7995 1210.9813 1219.5414 1229.7669 1249.6620 1267.0070 1284.4767 1287.5429 1292.9715 1307.3500 1329.8214 1340.3056 1368.3677 1378.8239 1382.7223 1392.4675 1396.5623 1405.5032 1409.7736 1424.4226 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-0.000003141 -0.000000262 -0.000003337 0.000004137 0.000002581 -0.000000638 0.000002899 0.000001402 0.000004181 -0.000001582 0.000004366 -0.000001443 -0.000000986 -0.000005659 0.000003480 -0.000009433 0.000005691 -0.000005636 0.000008511 -0.000000880 0.000000103 -0.000001382 -0.000004342 0.000005849 0.000008945 0.000000765 0.000001479 -0.000000724 0.000002694 0.000001953 -0.000000739 0.000004718 -0.000001942 -0.000001293 -0.000009075 -0.000000393 0.000000482 -0.000003620 -0.000003347 0.000001503 0.000000049 0.000003068 -0.000000046 0.000002093 -0.000005856 -0.000004647 -0.000003887 -0.000000035 0.000000011 0.000002289 -0.000002222 -0.000003543 -0.000001444 0.000000998 -0.000002318 0.000002652 -0.000005687 -0.000001967 -0.000001134 0.000000892 0.000000615 -0.000003425 0.000000466 -0.000000353 -0.000001400 -0.000000149 -0.000001458 -0.000002622 0.000000774 0.000000508 -0.000000428 0.000003628 0.000000521 0.000000596 -0.000002078 -0.000001795 0.000002116 -0.000002154 -0.000001390 -0.000001105 0.000002117 0.000003233 0.000000673 0.000002024 0.000003276 -0.000000485 0.000000699 0.000001129 0.000001804 0.000000638 0.000003321 0.000002955 0.000001153 0.000003534 0.000001947 0.000001258 0.000003896 -0.000003656 -0.000001642 -0.000003405 -0.000001723 0.000000508 0.000000299 0.000003222 0.000000014 0.000001703 0.000003005 -0.000000657 -0.000001783 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction propiconazole_RR CONF181 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.0998032467 39 39 39 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 -0.0476771610 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384293 0.000000 4.597705 6.685279 0.000000 3.067730 6.780839 2.268191 0.000000 4.504134 8.234310 2.842145 2.851317 0.000000 4.626494 9.059300 3.886769 3.148528 1.360363 0.000000 6.580393 10.280191 4.122453 4.445245 2.190423 2.258511 0.000000 3.205810 6.101738 1.421080 1.413048 2.473612 3.328483 4.332875 0.000000 5.189981 7.489328 1.454749 2.316065 3.559261 4.254513 4.353206 2.349421 0.000000 4.222798 7.133585 2.317371 1.433858 3.821746 4.169020 4.952707 2.275722 1.525104 0.000000 6.294260 7.604733 2.464242 3.654400 4.980453 5.754188 5.590037 3.563311 1.519904 2.558480 0.000000 3.441025 6.809334 2.397836 2.416636 1.450853 2.456349 3.602081 1.540027 3.484873 3.570402 4.803206 0.000000 2.779733 4.562991 2.424882 2.449342 3.823842 4.672554 5.805399 1.539599 3.373120 3.113331 4.158408 2.531470 0.000000 7.519666 8.482877 3.157528 4.865121 5.480652 6.385152 5.683331 4.516214 2.583287 3.944630 1.534452 5.477621 5.170309 0.000000 1.765691 4.013293 3.748503 3.043603 4.587527 5.176672 6.702194 2.593961 4.543617 3.896807 5.364451 3.248094 1.401689 6.497200 0.000000 4.048057 4.015785 2.720727 3.580489 4.735802 5.775904 6.537115 2.535079 3.706468 3.836251 4.016286 3.502052 1.398404 4.802353 2.388936 0.000000 7.555788 8.029487 3.103607 5.244225 5.360263 6.491206 5.712140 4.483312 3.243259 4.671559 2.584157 5.207744 4.966186 1.531708 6.354660 4.356440 0.000000 2.683273 2.719918 4.855592 4.369954 5.910372 6.543320 8.035005 3.875737 5.653717 5.039820 6.232485 4.516461 2.443298 7.330931 1.393157 2.776095 7.090436 0.000000 4.545296 2.729876 4.103198 4.765430 6.025549 7.031394 7.893471 3.835991 4.997319 4.994411 5.103380 4.702982 2.443089 5.860128 2.781889 1.390441 5.345903 2.421879 0.000000 5.782264 9.066607 3.052919 3.747994 1.345857 2.210649 1.325144 3.288268 3.639250 4.348182 4.877781 2.519324 4.675281 5.010957 5.657464 5.313202 4.821318 6.935739 6.651508 0.000000 3.985626 1.761550 4.975750 5.062748 6.506000 7.340908 8.540435 4.340241 5.821548 5.483695 6.102034 5.098754 2.801475 7.037657 2.393489 2.388406 6.641784 1.388676 1.388450 7.344762 0.000000 5.922081 10.210913 4.467284 4.077937 2.094598 1.320652 1.362631 4.276110 4.628107 4.798608 6.034784 3.490641 5.732497 6.436793 6.387727 6.707247 6.608807 7.761373 8.027779 2.102076 8.471364 0.000000 5.785970 8.507753 2.064424 2.769735 3.311282 3.861401 3.566358 2.935636 1.095714 2.163556 2.164457 3.686267 4.219743 2.766770 5.361857 4.651966 3.504039 6.563753 5.989875 3.113401 6.809706 3.940855 0.000000 4.194702 6.442712 2.825125 2.086646 4.713507 5.128256 6.001480 2.721968 2.180006 1.096709 2.660925 4.192444 3.000288 4.175952 3.640538 3.536085 4.894364 4.562199 4.481516 5.298585 4.904107 5.852957 3.057824 0.000000 4.769004 8.075796 3.242379 2.052140 4.246838 4.283124 5.048240 3.192344 2.201198 1.088908 3.122537 4.278667 4.125241 4.446014 4.756499 4.918334 5.390535 5.913136 6.047661 4.720256 6.458278 4.752628 2.408635 1.790255 0.000000 6.029629 6.669657 2.650691 3.809573 5.416146 6.269339 6.348107 3.565880 2.138323 2.811684 1.096071 4.942019 3.733667 2.174900 4.880076 3.345223 2.804674 5.552446 4.249629 5.483009 5.267484 6.730417 3.054433 2.512042 3.568704 0.000000 6.742929 8.235486 3.365677 4.034490 5.638755 6.215655 6.091086 4.285178 2.110449 2.699497 1.097095 5.568725 4.902597 2.154452 5.972161 4.878675 3.502807 6.834875 5.892155 5.562604 6.781217 6.427705 2.536173 2.722237 2.913089 1.760357 0.000000 2.750295 6.710744 3.349840 2.722907 2.064927 2.564462 4.223930 2.181467 4.329766 4.084214 5.678636 1.086901 2.786945 6.481445 3.007015 3.951702 6.251378 4.248396 4.969310 3.327914 5.070995 3.799821 4.563482 4.619188 4.705552 5.741734 6.369303 0.000000 4.087133 6.619204 2.630246 3.338738 2.076697 3.278010 3.968858 2.145929 3.964512 4.330374 5.085759 1.089994 2.737514 5.533664 3.558713 3.336679 4.961685 4.628216 4.454675 2.728839 4.983146 4.139747 4.207592 4.853328 5.145200 5.139150 5.987900 1.773553 0.000000 8.343464 8.875511 4.153832 5.747253 6.565345 7.441641 6.726747 5.465126 3.487014 4.684858 2.143475 6.517195 5.966640 1.095736 7.248859 5.462567 2.151993 7.966120 6.361045 6.098946 7.558728 7.477478 3.719829 4.740579 5.112916 2.533406 2.388313 7.499327 6.562162 0.000000 7.915839 9.401152 3.500319 5.061700 5.337186 6.122459 5.127948 4.845646 2.783635 4.179222 2.156414 5.623196 5.759846 1.096905 7.082553 5.585012 2.162808 8.045974 6.746302 4.679573 7.880264 5.958564 2.518451 4.638453 4.478904 3.070375 2.511037 6.644690 5.748546 1.753398 0.000000 4.912834 4.867691 2.296305 3.813296 4.662473 5.818843 6.197987 2.692733 3.286617 3.836027 3.382583 3.643693 2.136095 3.908225 3.368137 1.081112 3.310284 3.857204 2.138101 4.967098 3.368155 6.574785 4.177801 3.663704 4.914161 2.774583 4.362189 4.341648 3.363227 4.571830 4.721129 0.000000 7.380714 7.179858 3.296380 5.395116 5.806121 6.990214 6.485202 4.529654 3.609710 4.851468 2.830618 5.378887 4.660538 2.178681 5.994457 3.788062 1.095452 6.540618 4.572452 5.465671 5.919771 7.283130 4.143433 4.850379 5.693716 2.607919 3.780423 6.352280 5.057763 2.530344 3.079082 2.728359 0.000000 6.983957 7.898590 2.509168 4.742655 4.423800 5.618036 4.824455 3.847053 3.007783 4.445197 2.895629 4.324262 4.484805 2.186292 5.884179 4.049184 1.091915 6.727520 5.174241 3.847231 6.409186 5.747801 3.160425 4.834854 5.203010 3.198195 3.905441 5.390743 4.009626 3.073564 2.518066 3.054119 1.766002 0.000000 8.603984 8.895626 4.119339 6.277874 6.124024 7.257496 6.197869 5.503114 4.234567 5.702316 3.521733 6.089061 6.005355 2.174350 7.396182 5.338314 1.094620 8.100202 6.248521 5.403728 7.582779 7.233363 4.330179 5.956042 6.354427 3.794715 4.310108 7.153148 5.755039 2.461610 2.513793 4.267538 1.767801 1.768233 0.000000 2.787904 2.861977 5.833815 5.068153 6.629100 7.115401 8.786081 4.745831 6.573761 5.805748 7.200570 5.264736 3.420050 8.357845 2.153325 3.857725 8.162927 1.081636 3.402891 7.745164 2.153867 8.384838 7.455110 5.310523 6.580278 6.530202 7.732610 4.810928 5.439198 8.984347 9.053052 4.938833 7.617728 7.788968 9.178340 0.000000 5.627486 2.878929 4.698580 5.666468 6.810989 7.899054 8.555691 4.688860 5.551277 5.736830 5.398436 5.547341 3.420539 5.952221 3.864291 2.153782 5.303992 3.403585 1.082409 7.289537 2.154209 8.819222 6.542442 5.188488 6.794987 4.470923 6.205946 5.911215 5.175692 6.317845 6.917143 2.470412 4.383392 5.278315 6.090136 4.298835 0.000000 6.234896 8.864245 2.872806 4.194582 2.131584 3.236480 2.154138 3.447558 3.627726 4.628351 4.621122 2.842616 4.672486 4.494195 5.808483 5.028850 4.043622 6.982689 6.337120 1.078086 7.189708 3.159678 3.210159 5.473607 5.149967 5.175446 5.436976 3.802111 2.683530 5.567130 4.229920 4.509153 4.696964 3.009453 4.529028 7.877075 6.840254 0.000000 6.564124 11.123065 5.445775 4.819106 3.135771 2.101244 2.155325 5.214661 5.442483 5.480682 6.828120 4.478899 6.661495 7.251360 7.219606 7.696899 7.542488 8.600620 9.008319 3.144117 9.389708 1.079497 4.686022 6.543560 5.245945 7.575790 7.096010 4.653972 5.176689 8.252941 6.687906 7.595145 8.257871 6.725921 8.138356 9.155587 9.827307 4.173348 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3457640 0.1614894 0.1261396 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= 602 RedAO= T EigKep= 1.63D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.59D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27099629553 -1817.27099630 1 1.811345111858e+03 -8.589980135885e+03 2.804317162976e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 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. PT1249.100S Mon Sep 13 18:59:04 2021 GINC-DUBNIO PAULAPLA 13-Sep-2021 0 Wavefunction propiconazole_RR CONF181 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2709963 RMSD=4.538e-09 Dipole=-1.8082062,-1.1113784,-0.0314381 Quadrupole=6.8904872,-13.9290903,7.038603,-3.3979501,3.9520388,-7.3470692 PG=C01 [X(C15H17Cl2N3O2)] 0 2.7473543052 -0.8293397646 -1.3297326 0 0.4204414847 -5.5550666526 -0.2145677888 0 -1.1246873051 0.9172125894 0.4297387927 0 0.4053926052 1.1495294376 -1.2284453923 0 1.0930018328 2.5345819302 1.1671402109 0 1.8999135165 3.3582212873 0.4452680385 0 0.3932116363 4.5594719907 1.6232822893 0 0.183704505 0.5373424655 0.0256627904 0 -1.801026022 1.582500561 -0.6730991377 0 -0.8822761437 1.2655960712 -1.8484346716 0 -3.228070003 1.0876529148 -0.8427475842 0 1.1825951584 1.0905385509 1.0590437536 0 0.282815189 -0.9969429569 -0.0550276956 0 -4.2157764352 1.5340054684 0.2434149069 0 1.3644142379 -1.6767544136 -0.6318566658 0 -0.7450535389 -1.7763325074 0.4849451624 0 -3.9914080286 0.8983748629 1.6188279804 0 1.4142824126 -3.0678850738 -0.6880267624 0 -0.7218257068 -3.1661154612 0.4490274955 0 0.2000001796 3.2692581289 1.8557116291 0 0.3636077795 -3.7958002022 -0.1452157591 0 1.4433221796 4.5581188574 0.7549330858 0 -1.7875627801 2.657465946 -0.461305303 0 -1.1601400236 0.3210482203 -2.3315404347 0 -0.8301476298 2.0615950723 -2.5896417623 0 -3.2116122104 -0.0056345554 -0.9190612891 0 -3.5739713258 1.4674430962 -1.8121433829 0 2.2046063224 0.8355148217 0.7910706269 0 0.947151712 0.6503570977 2.0280086686 0 -5.2278997358 1.2901817944 -0.0983355366 0 -4.1776260739 2.6266663226 0.3319439995 0 -1.587480947 -1.2735264177 0.9391531423 0 -4.0169235287 -0.1948703941 1.5541763227 0 -3.0269109481 1.1829555877 2.0443132039 0 -4.7734170074 1.2076442226 2.3195471488 0 2.2568347387 -3.5676350433 -1.1466018786 0 -1.5340837722 -3.7424726889 0.872889827 0 -0.5482423766 2.829129475 2.4949994578 0 1.8817459313 5.4571797599 0.34899273 Gaussian 16 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 propiconazole_RR CONF181 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2157.0998032467 39 39 39 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 -0.0476771610 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384293 0.000000 4.597705 6.685279 0.000000 3.067730 6.780839 2.268191 0.000000 4.504134 8.234310 2.842145 2.851317 0.000000 4.626494 9.059300 3.886769 3.148528 1.360363 0.000000 6.580393 10.280191 4.122453 4.445245 2.190423 2.258511 0.000000 3.205810 6.101738 1.421080 1.413048 2.473612 3.328483 4.332875 0.000000 5.189981 7.489328 1.454749 2.316065 3.559261 4.254513 4.353206 2.349421 0.000000 4.222798 7.133585 2.317371 1.433858 3.821746 4.169020 4.952707 2.275722 1.525104 0.000000 6.294260 7.604733 2.464242 3.654400 4.980453 5.754188 5.590037 3.563311 1.519904 2.558480 0.000000 3.441025 6.809334 2.397836 2.416636 1.450853 2.456349 3.602081 1.540027 3.484873 3.570402 4.803206 0.000000 2.779733 4.562991 2.424882 2.449342 3.823842 4.672554 5.805399 1.539599 3.373120 3.113331 4.158408 2.531470 0.000000 7.519666 8.482877 3.157528 4.865121 5.480652 6.385152 5.683331 4.516214 2.583287 3.944630 1.534452 5.477621 5.170309 0.000000 1.765691 4.013293 3.748503 3.043603 4.587527 5.176672 6.702194 2.593961 4.543617 3.896807 5.364451 3.248094 1.401689 6.497200 0.000000 4.048057 4.015785 2.720727 3.580489 4.735802 5.775904 6.537115 2.535079 3.706468 3.836251 4.016286 3.502052 1.398404 4.802353 2.388936 0.000000 7.555788 8.029487 3.103607 5.244225 5.360263 6.491206 5.712140 4.483312 3.243259 4.671559 2.584157 5.207744 4.966186 1.531708 6.354660 4.356440 0.000000 2.683273 2.719918 4.855592 4.369954 5.910372 6.543320 8.035005 3.875737 5.653717 5.039820 6.232485 4.516461 2.443298 7.330931 1.393157 2.776095 7.090436 0.000000 4.545296 2.729876 4.103198 4.765430 6.025549 7.031394 7.893471 3.835991 4.997319 4.994411 5.103380 4.702982 2.443089 5.860128 2.781889 1.390441 5.345903 2.421879 0.000000 5.782264 9.066607 3.052919 3.747994 1.345857 2.210649 1.325144 3.288268 3.639250 4.348182 4.877781 2.519324 4.675281 5.010957 5.657464 5.313202 4.821318 6.935739 6.651508 0.000000 3.985626 1.761550 4.975750 5.062748 6.506000 7.340908 8.540435 4.340241 5.821548 5.483695 6.102034 5.098754 2.801475 7.037657 2.393489 2.388406 6.641784 1.388676 1.388450 7.344762 0.000000 5.922081 10.210913 4.467284 4.077937 2.094598 1.320652 1.362631 4.276110 4.628107 4.798608 6.034784 3.490641 5.732497 6.436793 6.387727 6.707247 6.608807 7.761373 8.027779 2.102076 8.471364 0.000000 5.785970 8.507753 2.064424 2.769735 3.311282 3.861401 3.566358 2.935636 1.095714 2.163556 2.164457 3.686267 4.219743 2.766770 5.361857 4.651966 3.504039 6.563753 5.989875 3.113401 6.809706 3.940855 0.000000 4.194702 6.442712 2.825125 2.086646 4.713507 5.128256 6.001480 2.721968 2.180006 1.096709 2.660925 4.192444 3.000288 4.175952 3.640538 3.536085 4.894364 4.562199 4.481516 5.298585 4.904107 5.852957 3.057824 0.000000 4.769004 8.075796 3.242379 2.052140 4.246838 4.283124 5.048240 3.192344 2.201198 1.088908 3.122537 4.278667 4.125241 4.446014 4.756499 4.918334 5.390535 5.913136 6.047661 4.720256 6.458278 4.752628 2.408635 1.790255 0.000000 6.029629 6.669657 2.650691 3.809573 5.416146 6.269339 6.348107 3.565880 2.138323 2.811684 1.096071 4.942019 3.733667 2.174900 4.880076 3.345223 2.804674 5.552446 4.249629 5.483009 5.267484 6.730417 3.054433 2.512042 3.568704 0.000000 6.742929 8.235486 3.365677 4.034490 5.638755 6.215655 6.091086 4.285178 2.110449 2.699497 1.097095 5.568725 4.902597 2.154452 5.972161 4.878675 3.502807 6.834875 5.892155 5.562604 6.781217 6.427705 2.536173 2.722237 2.913089 1.760357 0.000000 2.750295 6.710744 3.349840 2.722907 2.064927 2.564462 4.223930 2.181467 4.329766 4.084214 5.678636 1.086901 2.786945 6.481445 3.007015 3.951702 6.251378 4.248396 4.969310 3.327914 5.070995 3.799821 4.563482 4.619188 4.705552 5.741734 6.369303 0.000000 4.087133 6.619204 2.630246 3.338738 2.076697 3.278010 3.968858 2.145929 3.964512 4.330374 5.085759 1.089994 2.737514 5.533664 3.558713 3.336679 4.961685 4.628216 4.454675 2.728839 4.983146 4.139747 4.207592 4.853328 5.145200 5.139150 5.987900 1.773553 0.000000 8.343464 8.875511 4.153832 5.747253 6.565345 7.441641 6.726747 5.465126 3.487014 4.684858 2.143475 6.517195 5.966640 1.095736 7.248859 5.462567 2.151993 7.966120 6.361045 6.098946 7.558728 7.477478 3.719829 4.740579 5.112916 2.533406 2.388313 7.499327 6.562162 0.000000 7.915839 9.401152 3.500319 5.061700 5.337186 6.122459 5.127948 4.845646 2.783635 4.179222 2.156414 5.623196 5.759846 1.096905 7.082553 5.585012 2.162808 8.045974 6.746302 4.679573 7.880264 5.958564 2.518451 4.638453 4.478904 3.070375 2.511037 6.644690 5.748546 1.753398 0.000000 4.912834 4.867691 2.296305 3.813296 4.662473 5.818843 6.197987 2.692733 3.286617 3.836027 3.382583 3.643693 2.136095 3.908225 3.368137 1.081112 3.310284 3.857204 2.138101 4.967098 3.368155 6.574785 4.177801 3.663704 4.914161 2.774583 4.362189 4.341648 3.363227 4.571830 4.721129 0.000000 7.380714 7.179858 3.296380 5.395116 5.806121 6.990214 6.485202 4.529654 3.609710 4.851468 2.830618 5.378887 4.660538 2.178681 5.994457 3.788062 1.095452 6.540618 4.572452 5.465671 5.919771 7.283130 4.143433 4.850379 5.693716 2.607919 3.780423 6.352280 5.057763 2.530344 3.079082 2.728359 0.000000 6.983957 7.898590 2.509168 4.742655 4.423800 5.618036 4.824455 3.847053 3.007783 4.445197 2.895629 4.324262 4.484805 2.186292 5.884179 4.049184 1.091915 6.727520 5.174241 3.847231 6.409186 5.747801 3.160425 4.834854 5.203010 3.198195 3.905441 5.390743 4.009626 3.073564 2.518066 3.054119 1.766002 0.000000 8.603984 8.895626 4.119339 6.277874 6.124024 7.257496 6.197869 5.503114 4.234567 5.702316 3.521733 6.089061 6.005355 2.174350 7.396182 5.338314 1.094620 8.100202 6.248521 5.403728 7.582779 7.233363 4.330179 5.956042 6.354427 3.794715 4.310108 7.153148 5.755039 2.461610 2.513793 4.267538 1.767801 1.768233 0.000000 2.787904 2.861977 5.833815 5.068153 6.629100 7.115401 8.786081 4.745831 6.573761 5.805748 7.200570 5.264736 3.420050 8.357845 2.153325 3.857725 8.162927 1.081636 3.402891 7.745164 2.153867 8.384838 7.455110 5.310523 6.580278 6.530202 7.732610 4.810928 5.439198 8.984347 9.053052 4.938833 7.617728 7.788968 9.178340 0.000000 5.627486 2.878929 4.698580 5.666468 6.810989 7.899054 8.555691 4.688860 5.551277 5.736830 5.398436 5.547341 3.420539 5.952221 3.864291 2.153782 5.303992 3.403585 1.082409 7.289537 2.154209 8.819222 6.542442 5.188488 6.794987 4.470923 6.205946 5.911215 5.175692 6.317845 6.917143 2.470412 4.383392 5.278315 6.090136 4.298835 0.000000 6.234896 8.864245 2.872806 4.194582 2.131584 3.236480 2.154138 3.447558 3.627726 4.628351 4.621122 2.842616 4.672486 4.494195 5.808483 5.028850 4.043622 6.982689 6.337120 1.078086 7.189708 3.159678 3.210159 5.473607 5.149967 5.175446 5.436976 3.802111 2.683530 5.567130 4.229920 4.509153 4.696964 3.009453 4.529028 7.877075 6.840254 0.000000 6.564124 11.123065 5.445775 4.819106 3.135771 2.101244 2.155325 5.214661 5.442483 5.480682 6.828120 4.478899 6.661495 7.251360 7.219606 7.696899 7.542488 8.600620 9.008319 3.144117 9.389708 1.079497 4.686022 6.543560 5.245945 7.575790 7.096010 4.653972 5.176689 8.252941 6.687906 7.595145 8.257871 6.725921 8.138356 9.155587 9.827307 4.173348 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3457640 0.1614894 0.1261396 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= 602 RedAO= T EigKep= 1.63D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.59D-07 NBFU= 599 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= 616 616 616 616 616 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27099629554 -1817.27099629546 0.000000000073 -1817.27099630 2 1.811345112022e+03 -8.589980133984e+03 2.804317160910e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605233232 LenY= 6604843232 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0106 247.44 0.0039 0.000 88 90 -0.41229 88 91 0.12056 89 90 0.17786 89 91 0.51891 -1817.08685908 2 Singlet-A 5.4791 226.28 0.1576 0.000 86 90 -0.12679 87 90 -0.19649 88 91 0.25335 89 90 0.58162 89 91 -0.17272 3 Singlet-A 5.5633 222.86 0.0081 0.000 85 90 0.15404 86 90 0.31986 87 90 0.52076 88 90 0.19259 88 91 0.17658 89 90 0.15219 4 Singlet-A 5.6724 218.58 0.0339 0.000 85 91 0.14204 86 91 0.32841 87 91 0.55192 88 91 0.18489 89 90 -0.10492 5 Singlet-A 5.7817 214.44 0.0071 0.000 85 90 -0.28496 86 90 0.53306 87 90 -0.28319 88 90 0.14045 89 92 -0.11188 6 Singlet-A 5.7904 214.12 0.0011 0.000 86 90 0.11407 89 92 0.52176 89 93 -0.42874 7 Singlet-A 5.9136 209.66 0.0173 0.000 85 91 -0.22410 86 91 0.54339 87 91 -0.31493 88 91 0.16808 8 Singlet-A 5.9631 207.92 0.2876 0.000 85 90 0.49879 87 90 -0.24130 87 91 0.12346 88 90 0.26401 88 91 -0.18465 89 91 0.21081 9 Singlet-A 6.0365 205.39 0.1635 0.000 85 91 0.33780 86 90 -0.14133 86 91 -0.12921 87 91 -0.10406 88 90 0.27921 88 91 0.31852 88 92 -0.18681 88 93 0.11230 89 90 -0.14882 89 91 0.23358 10 Singlet-A 6.0533 204.82 0.0405 0.000 85 91 0.13545 88 90 0.11377 88 92 0.47806 88 93 -0.41139 89 91 0.11115 PT60860.500S Mon Sep 13 20:02:49 2021 GINC-DUBNIO PAULAPLA 13-Sep-2021 0 Electronic spectrum propiconazole_RR CONF181 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.2709963 RMSD=3.329e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 2.7473543052 -0.8293397646 -1.3297326 0 0.4204414847 -5.5550666526 -0.2145677888 0 -1.1246873051 0.9172125894 0.4297387927 0 0.4053926052 1.1495294376 -1.2284453923 0 1.0930018328 2.5345819302 1.1671402109 0 1.8999135165 3.3582212873 0.4452680385 0 0.3932116363 4.5594719907 1.6232822893 0 0.183704505 0.5373424655 0.0256627904 0 -1.801026022 1.582500561 -0.6730991377 0 -0.8822761437 1.2655960712 -1.8484346716 0 -3.228070003 1.0876529148 -0.8427475842 0 1.1825951584 1.0905385509 1.0590437536 0 0.282815189 -0.9969429569 -0.0550276956 0 -4.2157764352 1.5340054684 0.2434149069 0 1.3644142379 -1.6767544136 -0.6318566658 0 -0.7450535389 -1.7763325074 0.4849451624 0 -3.9914080286 0.8983748629 1.6188279804 0 1.4142824126 -3.0678850738 -0.6880267624 0 -0.7218257068 -3.1661154612 0.4490274955 0 0.2000001796 3.2692581289 1.8557116291 0 0.3636077795 -3.7958002022 -0.1452157591 0 1.4433221796 4.5581188574 0.7549330858 0 -1.7875627801 2.657465946 -0.461305303 0 -1.1601400236 0.3210482203 -2.3315404347 0 -0.8301476298 2.0615950723 -2.5896417623 0 -3.2116122104 -0.0056345554 -0.9190612891 0 -3.5739713258 1.4674430962 -1.8121433829 0 2.2046063224 0.8355148217 0.7910706269 0 0.947151712 0.6503570977 2.0280086686 0 -5.2278997358 1.2901817944 -0.0983355366 0 -4.1776260739 2.6266663226 0.3319439995 0 -1.587480947 -1.2735264177 0.9391531423 0 -4.0169235287 -0.1948703941 1.5541763227 0 -3.0269109481 1.1829555877 2.0443132039 0 -4.7734170074 1.2076442226 2.3195471488 0 2.2568347387 -3.5676350433 -1.1466018786 0 -1.5340837722 -3.7424726889 0.872889827 0 -0.5482423766 2.829129475 2.4949994578 0 1.8817459313 5.4571797599 0.34899273 Gaussian 16 13-Sep-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C15H17Cl2N3O2)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point propiconazole_RR CONF181 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 35 35 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1159 A 1027 A 1027 1497 1159 89 89 2157.0998032467 39 39 39 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 -0.0476771610 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384293 0.000000 4.597705 6.685279 0.000000 3.067730 6.780839 2.268191 0.000000 4.504134 8.234310 2.842145 2.851317 0.000000 4.626494 9.059300 3.886769 3.148528 1.360363 0.000000 6.580393 10.280191 4.122453 4.445245 2.190423 2.258511 0.000000 3.205810 6.101738 1.421080 1.413048 2.473612 3.328483 4.332875 0.000000 5.189981 7.489328 1.454749 2.316065 3.559261 4.254513 4.353206 2.349421 0.000000 4.222798 7.133585 2.317371 1.433858 3.821746 4.169020 4.952707 2.275722 1.525104 0.000000 6.294260 7.604733 2.464242 3.654400 4.980453 5.754188 5.590037 3.563311 1.519904 2.558480 0.000000 3.441025 6.809334 2.397836 2.416636 1.450853 2.456349 3.602081 1.540027 3.484873 3.570402 4.803206 0.000000 2.779733 4.562991 2.424882 2.449342 3.823842 4.672554 5.805399 1.539599 3.373120 3.113331 4.158408 2.531470 0.000000 7.519666 8.482877 3.157528 4.865121 5.480652 6.385152 5.683331 4.516214 2.583287 3.944630 1.534452 5.477621 5.170309 0.000000 1.765691 4.013293 3.748503 3.043603 4.587527 5.176672 6.702194 2.593961 4.543617 3.896807 5.364451 3.248094 1.401689 6.497200 0.000000 4.048057 4.015785 2.720727 3.580489 4.735802 5.775904 6.537115 2.535079 3.706468 3.836251 4.016286 3.502052 1.398404 4.802353 2.388936 0.000000 7.555788 8.029487 3.103607 5.244225 5.360263 6.491206 5.712140 4.483312 3.243259 4.671559 2.584157 5.207744 4.966186 1.531708 6.354660 4.356440 0.000000 2.683273 2.719918 4.855592 4.369954 5.910372 6.543320 8.035005 3.875737 5.653717 5.039820 6.232485 4.516461 2.443298 7.330931 1.393157 2.776095 7.090436 0.000000 4.545296 2.729876 4.103198 4.765430 6.025549 7.031394 7.893471 3.835991 4.997319 4.994411 5.103380 4.702982 2.443089 5.860128 2.781889 1.390441 5.345903 2.421879 0.000000 5.782264 9.066607 3.052919 3.747994 1.345857 2.210649 1.325144 3.288268 3.639250 4.348182 4.877781 2.519324 4.675281 5.010957 5.657464 5.313202 4.821318 6.935739 6.651508 0.000000 3.985626 1.761550 4.975750 5.062748 6.506000 7.340908 8.540435 4.340241 5.821548 5.483695 6.102034 5.098754 2.801475 7.037657 2.393489 2.388406 6.641784 1.388676 1.388450 7.344762 0.000000 5.922081 10.210913 4.467284 4.077937 2.094598 1.320652 1.362631 4.276110 4.628107 4.798608 6.034784 3.490641 5.732497 6.436793 6.387727 6.707247 6.608807 7.761373 8.027779 2.102076 8.471364 0.000000 5.785970 8.507753 2.064424 2.769735 3.311282 3.861401 3.566358 2.935636 1.095714 2.163556 2.164457 3.686267 4.219743 2.766770 5.361857 4.651966 3.504039 6.563753 5.989875 3.113401 6.809706 3.940855 0.000000 4.194702 6.442712 2.825125 2.086646 4.713507 5.128256 6.001480 2.721968 2.180006 1.096709 2.660925 4.192444 3.000288 4.175952 3.640538 3.536085 4.894364 4.562199 4.481516 5.298585 4.904107 5.852957 3.057824 0.000000 4.769004 8.075796 3.242379 2.052140 4.246838 4.283124 5.048240 3.192344 2.201198 1.088908 3.122537 4.278667 4.125241 4.446014 4.756499 4.918334 5.390535 5.913136 6.047661 4.720256 6.458278 4.752628 2.408635 1.790255 0.000000 6.029629 6.669657 2.650691 3.809573 5.416146 6.269339 6.348107 3.565880 2.138323 2.811684 1.096071 4.942019 3.733667 2.174900 4.880076 3.345223 2.804674 5.552446 4.249629 5.483009 5.267484 6.730417 3.054433 2.512042 3.568704 0.000000 6.742929 8.235486 3.365677 4.034490 5.638755 6.215655 6.091086 4.285178 2.110449 2.699497 1.097095 5.568725 4.902597 2.154452 5.972161 4.878675 3.502807 6.834875 5.892155 5.562604 6.781217 6.427705 2.536173 2.722237 2.913089 1.760357 0.000000 2.750295 6.710744 3.349840 2.722907 2.064927 2.564462 4.223930 2.181467 4.329766 4.084214 5.678636 1.086901 2.786945 6.481445 3.007015 3.951702 6.251378 4.248396 4.969310 3.327914 5.070995 3.799821 4.563482 4.619188 4.705552 5.741734 6.369303 0.000000 4.087133 6.619204 2.630246 3.338738 2.076697 3.278010 3.968858 2.145929 3.964512 4.330374 5.085759 1.089994 2.737514 5.533664 3.558713 3.336679 4.961685 4.628216 4.454675 2.728839 4.983146 4.139747 4.207592 4.853328 5.145200 5.139150 5.987900 1.773553 0.000000 8.343464 8.875511 4.153832 5.747253 6.565345 7.441641 6.726747 5.465126 3.487014 4.684858 2.143475 6.517195 5.966640 1.095736 7.248859 5.462567 2.151993 7.966120 6.361045 6.098946 7.558728 7.477478 3.719829 4.740579 5.112916 2.533406 2.388313 7.499327 6.562162 0.000000 7.915839 9.401152 3.500319 5.061700 5.337186 6.122459 5.127948 4.845646 2.783635 4.179222 2.156414 5.623196 5.759846 1.096905 7.082553 5.585012 2.162808 8.045974 6.746302 4.679573 7.880264 5.958564 2.518451 4.638453 4.478904 3.070375 2.511037 6.644690 5.748546 1.753398 0.000000 4.912834 4.867691 2.296305 3.813296 4.662473 5.818843 6.197987 2.692733 3.286617 3.836027 3.382583 3.643693 2.136095 3.908225 3.368137 1.081112 3.310284 3.857204 2.138101 4.967098 3.368155 6.574785 4.177801 3.663704 4.914161 2.774583 4.362189 4.341648 3.363227 4.571830 4.721129 0.000000 7.380714 7.179858 3.296380 5.395116 5.806121 6.990214 6.485202 4.529654 3.609710 4.851468 2.830618 5.378887 4.660538 2.178681 5.994457 3.788062 1.095452 6.540618 4.572452 5.465671 5.919771 7.283130 4.143433 4.850379 5.693716 2.607919 3.780423 6.352280 5.057763 2.530344 3.079082 2.728359 0.000000 6.983957 7.898590 2.509168 4.742655 4.423800 5.618036 4.824455 3.847053 3.007783 4.445197 2.895629 4.324262 4.484805 2.186292 5.884179 4.049184 1.091915 6.727520 5.174241 3.847231 6.409186 5.747801 3.160425 4.834854 5.203010 3.198195 3.905441 5.390743 4.009626 3.073564 2.518066 3.054119 1.766002 0.000000 8.603984 8.895626 4.119339 6.277874 6.124024 7.257496 6.197869 5.503114 4.234567 5.702316 3.521733 6.089061 6.005355 2.174350 7.396182 5.338314 1.094620 8.100202 6.248521 5.403728 7.582779 7.233363 4.330179 5.956042 6.354427 3.794715 4.310108 7.153148 5.755039 2.461610 2.513793 4.267538 1.767801 1.768233 0.000000 2.787904 2.861977 5.833815 5.068153 6.629100 7.115401 8.786081 4.745831 6.573761 5.805748 7.200570 5.264736 3.420050 8.357845 2.153325 3.857725 8.162927 1.081636 3.402891 7.745164 2.153867 8.384838 7.455110 5.310523 6.580278 6.530202 7.732610 4.810928 5.439198 8.984347 9.053052 4.938833 7.617728 7.788968 9.178340 0.000000 5.627486 2.878929 4.698580 5.666468 6.810989 7.899054 8.555691 4.688860 5.551277 5.736830 5.398436 5.547341 3.420539 5.952221 3.864291 2.153782 5.303992 3.403585 1.082409 7.289537 2.154209 8.819222 6.542442 5.188488 6.794987 4.470923 6.205946 5.911215 5.175692 6.317845 6.917143 2.470412 4.383392 5.278315 6.090136 4.298835 0.000000 6.234896 8.864245 2.872806 4.194582 2.131584 3.236480 2.154138 3.447558 3.627726 4.628351 4.621122 2.842616 4.672486 4.494195 5.808483 5.028850 4.043622 6.982689 6.337120 1.078086 7.189708 3.159678 3.210159 5.473607 5.149967 5.175446 5.436976 3.802111 2.683530 5.567130 4.229920 4.509153 4.696964 3.009453 4.529028 7.877075 6.840254 0.000000 6.564124 11.123065 5.445775 4.819106 3.135771 2.101244 2.155325 5.214661 5.442483 5.480682 6.828120 4.478899 6.661495 7.251360 7.219606 7.696899 7.542488 8.600620 9.008319 3.144117 9.389708 1.079497 4.686022 6.543560 5.245945 7.575790 7.096010 4.653972 5.176689 8.252941 6.687906 7.595145 8.257871 6.725921 8.138356 9.155587 9.827307 4.173348 0.000000 C15H17Cl2N3O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.08539999999977 AuxInfo=1/0/N:17,14,11,19,16,18,10,12,22,20,21,9,13,15,8,2,1,7,6,5,4,3/CRV:4.3,5.3,6.3,9.3,10.3,11.3,13.3,14.3,18.2,19.2/rA:39ClClOONN2N2CCCCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;;;s5;;s3s4;s3;s4s9;s9;s5s8;s8;s11;s1s13;s13;s14;s15;s16;s5s7;s2s18s19;s6s7;s9;s10;s10;s11;s11;s12;s12;s14;s14;s16;s17;s17;s17;s18;s19;s20;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3457640 0.1614894 0.1261396 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= 1027 RedAO= T EigKep= 1.06D-06 NBF= 1027 NBsUse= 1023 1.00D-06 EigRej= 9.54D-07 NBFU= 1023 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= 1136 1136 1136 1136 1136 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27551918417 -1817.34125721207 -0.065738027905 -1817.34116811527 0.000089096807 -1817.34172104420 -0.000552928932 -1817.34175741680 -0.000036372605 -1817.34176163432 -0.000004217513 -1817.34176212682 -0.000000492500 -1817.34176216113 -0.000000034315 -1817.34176216644 -0.000000005307 -1817.34176216667 -0.000000000228 -1817.34176216647 0.000000000195 -1817.34176216671 -0.000000000242 -1817.34176217 12 1.811026443557e+03 -8.590098814467e+03 2.804683743987e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603313144 LenY= 6601968704 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. PT54201.500S Mon Sep 13 20:59:33 2021 GINC-DUBNIO PAULAPLA 13-Sep-2021 0 Single Point propiconazole_RRCONF181 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3417622 RMSD=6.050e-09 Dipole=-1.7766744,-1.0825495,-0.0189366 Quadrupole=6.8308517,-13.9279075,7.0970559,-3.3052045,3.8687632,-7.1949083 PG=C01 [X(C15H17Cl2N3O2)] 0 2.7473543052 -0.8293397646 -1.3297326 0 0.4204414847 -5.5550666526 -0.2145677888 0 -1.1246873051 0.9172125894 0.4297387927 0 0.4053926052 1.1495294376 -1.2284453923 0 1.0930018328 2.5345819302 1.1671402109 0 1.8999135165 3.3582212873 0.4452680385 0 0.3932116363 4.5594719907 1.6232822893 0 0.183704505 0.5373424655 0.0256627904 0 -1.801026022 1.582500561 -0.6730991377 0 -0.8822761437 1.2655960712 -1.8484346716 0 -3.228070003 1.0876529148 -0.8427475842 0 1.1825951584 1.0905385509 1.0590437536 0 0.282815189 -0.9969429569 -0.0550276956 0 -4.2157764352 1.5340054684 0.2434149069 0 1.3644142379 -1.6767544136 -0.6318566658 0 -0.7450535389 -1.7763325074 0.4849451624 0 -3.9914080286 0.8983748629 1.6188279804 0 1.4142824126 -3.0678850738 -0.6880267624 0 -0.7218257068 -3.1661154612 0.4490274955 0 0.2000001796 3.2692581289 1.8557116291 0 0.3636077795 -3.7958002022 -0.1452157591 0 1.4433221796 4.5581188574 0.7549330858 0 -1.7875627801 2.657465946 -0.461305303 0 -1.1601400236 0.3210482203 -2.3315404347 0 -0.8301476298 2.0615950723 -2.5896417623 0 -3.2116122104 -0.0056345554 -0.9190612891 0 -3.5739713258 1.4674430962 -1.8121433829 0 2.2046063224 0.8355148217 0.7910706269 0 0.947151712 0.6503570977 2.0280086686 0 -5.2278997358 1.2901817944 -0.0983355366 0 -4.1776260739 2.6266663226 0.3319439995 0 -1.587480947 -1.2735264177 0.9391531423 0 -4.0169235287 -0.1948703941 1.5541763227 0 -3.0269109481 1.1829555877 2.0443132039 0 -4.7734170074 1.2076442226 2.3195471488 0 2.2568347387 -3.5676350433 -1.1466018786 0 -1.5340837722 -3.7424726889 0.872889827 0 -0.5482423766 2.829129475 2.4949994578 0 1.8817459313 5.4571797599 0.34899273