Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF133 octanol EM64L-G16RevC.01 8-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-2639441/Gau-61543.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2639441/" chk=/home/paulapla/almacen/ADAMA/censo_results/propiconazole_RR/octanol/CONF133 #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 CONF133 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 1.7274 1.4001 1.4298 1.39 1.4138 1.3343 1.4379 1.3358 1.3071 1.3107 1.348 1.5309 1.5298 1.5238 1.5134 1.0964 1.0975 1.089 1.5236 1.0952 1.0954 1.0876 1.0899 1.3946 1.3917 1.5206 1.0943 1.0931 1.3872 1.3844 1.0806 1.0919 1.0909 1.0919 1.3834 1.0813 1.3832 1.0811 1.0781 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 39 109.6236 106.0744 121.4495 109.8638 128.5562 102.6305 102.5293 106.2372 108.1308 110.3447 110.1854 112.0086 109.8108 102.5101 111.7623 107.93 114.5048 110.3014 109.4997 103.0561 111.3457 108.8686 111.7759 113.299 108.4221 113.8288 109.6714 107.2911 110.1592 109.3218 106.2539 111.4595 107.9468 109.3397 111.4375 108.9571 107.6062 123.0232 119.8439 117.1154 112.37 109.3756 109.8226 109.552 109.3034 106.2295 121.9755 116.1964 121.8265 122.2848 119.4444 118.2708 111.3696 111.3874 111.5111 107.4089 107.4817 107.463 119.0336 120.2496 120.7168 118.7907 120.1797 121.0294 110.0441 123.2035 126.7461 119.1784 119.8862 120.9342 114.9301 121.83 123.239 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16.3638 134.6278 -105.2554 5.3203 128.4158 -111.1242 -32.9821 -149.8794 87.5678 35.4615 -84.5053 156.0147 176.604 0.4212 -95.69 27.0017 143.7861 79.7176 -157.5908 -40.8064 -0.506 -179.6438 -176.3411 4.5211 -0.213 179.4597 0.3442 179.4439 -0.0774 -179.7449 -61.1212 178.2121 59.6271 54.5915 -66.0753 175.3397 178.4278 57.761 -60.824 165.2916 -16.2745 47.1576 -134.4085 -75.6078 102.826 -24.4698 95.2004 -141.9423 -145.7019 -26.0318 96.8255 90.2581 -150.0717 -27.2144 62.9066 -61.0096 -176.0082 178.9017 54.9855 -60.0131 -56.6322 179.4515 64.453 178.8963 57.0017 -59.2102 -57.4516 -179.3462 64.4419 58.9511 -62.9435 -179.1554 0.3001 179.8242 -178.1738 1.3503 -179.6338 0.3882 -1.1091 178.913 60.3805 -179.7332 -59.6822 -177.8252 -57.939 62.1121 -61.8077 58.0786 178.1296 178.9458 -0.9828 -0.6043 179.4671 0.1225 -179.7261 -179.8993 0.2521 179.9449 -0.4461 -0.1268 179.4821 -179.7125 0.6813 0.1347 -179.4715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2158.9129935901 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= 1.85D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.71D-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) 0.00121 0.00338 0.00437 0.00490 0.00544 0.00643 0.00753 0.01104 0.01523 0.01832 0.02191 0.02257 0.02268 0.02283 0.02296 0.02307 0.02346 0.02627 0.02641 0.02941 0.03529 0.03636 0.04027 0.04338 0.04555 0.04888 0.04910 0.04980 0.05121 0.05473 0.05557 0.05591 0.05789 0.06302 0.07116 0.08157 0.08396 0.08551 0.08979 0.09509 0.10874 0.11039 0.11385 0.12188 0.12251 0.12928 0.14946 0.15694 0.15942 0.15961 0.15986 0.16000 0.16005 0.16016 0.16080 0.16510 0.19435 0.21147 0.21558 0.22060 0.22362 0.22582 0.23128 0.23567 0.24269 0.24771 0.25008 0.25342 0.26863 0.27629 0.29026 0.29262 0.30354 0.30558 0.31367 0.31744 0.32444 0.33910 0.34072 0.34206 0.34331 0.34381 0.34459 0.34590 0.34633 0.34717 0.34836 0.34949 0.35111 0.35710 0.35835 0.35869 0.36092 0.36239 0.36666 0.37538 0.39885 0.40293 0.41537 0.43014 0.43633 0.46096 0.47956 0.48558 0.48948 0.49196 0.51955 0.53638 0.58332 0.61396 0.64461 -9.36216278e-06 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 3.33653 3.32870 2.68552 2.74936 2.66983 2.71183 2.57077 2.74261 2.54333 2.49560 2.50422 2.57466 2.90900 2.90978 2.88169 2.86682 2.07018 2.07202 2.05765 2.89384 2.07123 2.07369 2.05402 2.05990 2.64883 2.64238 2.89017 2.07231 2.06991 2.63257 2.62745 2.04306 2.06994 2.06783 2.06994 2.62413 2.04404 2.62369 2.04545 2.03713 2.03994 1.91080 1.85203 2.12567 1.91177 2.24289 1.79338 1.79603 1.85410 1.88536 1.92157 1.91700 1.95491 1.92830 1.78566 1.92928 1.87017 2.01315 1.92394 1.93183 1.79599 1.92588 1.88524 1.94854 1.98390 1.91954 1.97986 1.89724 1.87837 1.92292 1.91388 1.86776 1.94894 1.88500 1.90046 1.93761 1.88739 1.90381 2.15763 2.08127 2.04418 1.96399 1.90425 1.90526 1.91496 1.91416 1.85817 2.13444 2.02134 2.12741 2.13516 2.06723 2.08077 1.93924 1.94332 1.93972 1.88008 1.87833 1.88030 2.07221 2.10219 2.10879 2.06838 2.10532 2.10949 1.92298 2.14189 2.21831 2.07552 2.08872 2.11894 2.00058 2.12703 2.15555 0.18871 2.24471 -1.93144 0.19787 2.35061 -1.82611 -0.52740 -2.56228 1.57127 0.64058 -1.44058 2.74377 3.07352 0.00663 -1.68496 0.45019 2.51535 1.36663 -2.78141 -0.71624 -0.00811 3.13252 -3.06855 0.07208 -0.00317 3.13104 0.00571 -3.13487 -0.00148 -3.13556 -1.02557 -3.13025 1.06502 0.98957 -1.11511 3.08017 -3.12841 1.05010 -1.03781 2.94071 -0.21769 0.88181 -2.27659 -1.26144 1.86335 -0.50227 1.56307 -2.53631 -2.59750 -0.53216 1.65165 1.48240 -2.73545 -0.55164 1.11249 -1.03306 -3.05022 3.12711 0.98156 -1.03560 -0.95681 -3.10237 1.16366 3.13544 1.00573 -1.01836 -1.01641 3.13707 1.11298 1.03497 -1.09473 -3.11883 -0.00041 3.13959 -3.12552 0.01447 -3.13670 0.01131 -0.01083 3.13717 1.04677 -3.14067 -1.04434 -3.11279 -1.01705 1.07929 -1.07757 1.01817 3.11451 3.13192 -0.00973 -0.00817 3.13336 0.00096 -3.13809 3.13609 -0.00295 3.14105 -0.00239 -0.00048 3.13926 -3.13754 0.00591 0.00150 -3.13824 0.00008 0.00008 0.00002 -0.00002 -0.00003 -0.00000 0.00006 0.00002 0.00004 0.00001 0.00005 0.00005 0.00009 -0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00006 0.00003 0.00002 0.00001 0.00001 0.00001 0.00005 -0.00001 0.00007 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00004 0.00002 -0.00001 -0.00010 0.00003 0.00002 -0.00003 0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00006 -0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 0.00004 0.00002 -0.00005 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00005 -0.00001 -0.00005 0.00006 -0.00002 0.00001 0.00001 -0.00000 0.00004 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00001 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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 3.33653 3.32870 2.68553 2.74935 2.66983 2.71183 2.57078 2.74261 2.54333 2.49560 2.50422 2.57467 2.90901 2.90978 2.88168 2.86682 2.07018 2.07202 2.05765 2.89384 2.07123 2.07369 2.05402 2.05990 2.64883 2.64238 2.89017 2.07232 2.06991 2.63257 2.62745 2.04306 2.06994 2.06783 2.06994 2.62413 2.04404 2.62369 2.04545 2.03713 2.03994 1.91080 1.85203 2.12567 1.91177 2.24289 1.79338 1.79603 1.85411 1.88537 1.92156 1.91700 1.95491 1.92830 1.78564 1.92927 1.87019 2.01315 1.92394 1.93183 1.79598 1.92589 1.88524 1.94854 1.98391 1.91954 1.97986 1.89723 1.87837 1.92292 1.91388 1.86776 1.94894 1.88500 1.90046 1.93760 1.88739 1.90381 2.15762 2.08127 2.04418 1.96398 1.90425 1.90526 1.91496 1.91416 1.85817 2.13444 2.02134 2.12741 2.13516 2.06723 2.08077 1.93923 1.94332 1.93972 1.88008 1.87833 1.88030 2.07221 2.10219 2.10879 2.06838 2.10532 2.10949 1.92298 2.14189 2.21831 2.07552 2.08872 2.11894 2.00058 2.12703 2.15555 0.18855 2.24455 -1.93160 0.19803 2.35077 -1.82594 -0.52731 -2.56220 1.57135 0.64060 -1.44056 2.74379 3.07351 0.00663 -1.68493 0.45021 2.51538 1.36665 -2.78139 -0.71623 -0.00810 3.13252 -3.06854 0.07209 -0.00318 3.13104 0.00570 -3.13488 -0.00147 -3.13556 -1.02555 -3.13023 1.06504 0.98962 -1.11507 3.08021 -3.12837 1.05014 -1.03778 2.94070 -0.21771 0.88180 -2.27661 -1.26145 1.86334 -0.50238 1.56296 -2.53642 -2.59759 -0.53225 1.65156 1.48230 -2.73555 -0.55174 1.11253 -1.03303 -3.05019 3.12713 0.98158 -1.03558 -0.95679 -3.10235 1.16368 3.13547 1.00577 -1.01833 -1.01638 3.13710 1.11301 1.03500 -1.09470 -3.11880 -0.00041 3.13959 -3.12552 0.01447 -3.13669 0.01131 -0.01083 3.13717 1.04678 -3.14067 -1.04433 -3.11278 -1.01704 1.07929 -1.07756 1.01818 3.11451 3.13192 -0.00973 -0.00817 3.13336 0.00096 -3.13809 3.13609 -0.00295 3.14105 -0.00239 -0.00048 3.13926 -3.13754 0.00591 0.00150 -3.13824 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000026 0.000703 0.000169 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.302318e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 1.7656 1.7615 1.4211 1.4549 1.4128 1.435 1.3604 1.4513 1.3459 1.3206 1.3252 1.3625 1.5394 1.5398 1.5249 1.5171 1.0955 1.0965 1.0889 1.5314 1.096 1.0973 1.0869 1.0901 1.4017 1.3983 1.5294 1.0966 1.0953 1.3931 1.3904 1.0811 1.0954 1.0943 1.0954 1.3886 1.0817 1.3884 1.0824 1.078 1.0795 -DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 39 109.4809 106.1133 121.7919 109.5363 128.5081 102.7532 102.9049 106.2323 108.0233 110.0978 109.8363 112.0081 110.4836 102.3105 110.5393 107.153 115.3451 110.2338 110.6855 102.9026 110.3451 108.0162 111.6432 113.6693 109.9815 113.4376 108.7037 107.6226 110.175 109.6575 107.0149 111.6663 108.0025 108.8884 111.0167 108.1395 109.0805 123.6229 119.2477 117.1228 112.5281 109.1055 109.1631 109.7193 109.6732 106.4654 122.2944 115.8141 121.8914 122.3359 118.4437 119.2194 111.11 111.3438 111.1377 107.7208 107.6203 107.733 118.729 120.4464 120.8246 118.5093 120.6257 120.8648 110.1787 122.7213 127.1 118.9185 119.6749 121.4066 114.6249 121.8698 123.5039 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10.8123 128.6123 -110.6631 11.3369 134.6799 -104.6284 -30.2177 -146.8076 90.027 36.7027 -82.5392 157.2063 176.0997 0.3797 -96.541 25.7939 144.1191 78.3023 -159.3628 -41.0377 -0.4646 179.4804 -175.8149 4.13 -0.1818 179.3953 0.3271 -179.6149 -0.0848 -179.6542 -58.7611 -179.3504 61.021 56.6984 -63.8909 176.4805 -179.2445 60.1662 -59.4624 168.4903 -12.4728 50.5242 -130.4388 -72.2749 106.762 -28.7779 89.5574 -145.3198 -148.8256 -30.4903 94.6325 84.9352 -156.7295 -31.6067 63.7411 -59.1901 -174.765 179.1704 56.2392 -59.3356 -54.8213 -177.7525 66.6727 179.6473 57.6242 -58.3477 -58.2359 179.7411 63.7691 59.2994 -62.7237 -178.6956 -0.0232 179.8851 -179.0791 0.8292 -179.7194 0.6478 -0.6204 179.7468 59.9757 -179.9474 -59.8363 -178.3495 -58.2726 61.8386 -61.74 58.3369 178.4481 179.4458 -0.5577 -0.4681 179.5284 0.0548 -179.7992 179.6848 -0.1692 179.9687 -0.1372 -0.0278 179.8663 -179.768 0.3387 0.0857 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0464037939 PCM SMD-Coulomb. 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4.971762 2.240286 1.523805 0.000000 6.025992 7.283614 2.437061 3.609949 5.058936 5.888661 5.805132 3.474987 1.513373 2.554459 0.000000 3.450428 6.727494 2.374455 2.396680 1.437901 2.418658 3.568348 1.530890 3.498233 3.552652 4.763223 0.000000 2.738736 4.521615 2.406247 2.421969 3.787570 4.610689 5.761684 1.529799 3.272081 3.039431 3.954453 2.504268 0.000000 7.193420 7.983430 3.015018 4.769588 5.528636 6.520477 5.965108 4.332851 2.544512 3.918120 1.523552 5.347789 4.841123 0.000000 1.731533 3.975921 3.710764 2.979723 4.543589 5.087156 6.633501 2.571106 4.406055 3.756135 5.106580 3.239309 1.394603 6.138154 0.000000 4.000924 3.977677 2.734543 3.580583 4.689480 5.709998 6.509431 2.529080 3.634128 3.825006 3.830383 3.437723 1.391738 4.424624 2.377212 0.000000 8.317348 8.345628 4.414597 6.070205 7.030706 8.026796 7.460013 5.655166 3.892386 5.083644 2.529228 6.755100 5.904072 1.520632 7.126459 5.252664 0.000000 2.653923 2.688519 4.822556 4.311539 5.855780 6.436788 7.963802 3.849516 5.504162 4.903470 5.939141 4.489002 2.430992 6.912800 1.387216 2.761284 7.695444 0.000000 4.497321 2.697870 4.109515 4.752741 5.969063 6.943683 7.857132 3.821408 4.901449 4.959061 4.873350 4.634312 2.431443 5.429322 2.767853 1.384444 5.980186 2.407164 0.000000 5.713253 9.006052 3.044683 3.677029 1.335768 2.185361 1.310745 3.256018 3.728962 4.338350 5.006829 2.499223 4.644183 5.148757 5.617365 5.287174 6.655194 6.894735 6.622799 0.000000 3.950231 1.727448 4.966353 5.031047 6.452295 7.241930 8.490026 4.323542 5.694357 5.397334 5.824713 5.052283 2.794203 6.594282 2.387678 2.382113 7.176242 1.383424 1.383199 7.314931 0.000000 5.792797 10.080293 4.471574 4.035044 2.061926 1.307095 1.348021 4.240279 4.790760 4.844437 6.242586 3.445813 5.670300 6.694949 6.290968 6.655195 8.207302 7.653073 7.956752 2.074086 8.381392 0.000000 5.720739 8.384374 2.052288 2.812713 3.532034 4.155070 3.834314 2.970862 1.096444 2.164149 2.144822 3.812648 4.185473 2.765961 5.304497 4.611028 4.175686 6.483604 5.922895 3.311471 6.730994 4.258648 0.000000 3.937994 6.330906 2.875044 2.081559 4.723643 5.149486 6.031126 2.720125 2.183444 1.097534 2.638104 4.184256 2.950260 4.127373 3.480801 3.581075 5.047270 4.406081 4.490122 5.312636 4.826927 5.883313 3.042275 0.000000 4.578389 7.969316 3.205367 2.044612 4.252421 4.353485 5.048456 3.160161 2.195585 1.088998 3.145155 4.270481 4.066053 4.481004 4.636028 4.911324 5.600150 5.793857 6.020936 4.686824 6.385533 4.808724 2.383384 1.773670 0.000000 5.690384 6.323546 2.705199 3.733207 5.475939 6.343435 6.540282 3.485248 2.146100 2.768710 1.095233 4.895037 3.518515 2.161221 4.572019 3.190756 2.761859 5.204639 4.032707 5.619426 4.961083 6.880222 3.052429 2.442639 3.537815 0.000000 6.546848 7.979630 3.352759 4.066340 5.743921 6.403337 6.299935 4.255961 2.115594 2.769949 1.095428 5.577308 4.776548 2.150720 5.791111 4.767239 2.760693 6.616736 5.733055 5.678151 6.576288 6.669636 2.468127 2.774928 3.011406 1.752457 0.000000 2.799251 6.585235 3.328251 2.730232 2.052860 2.522779 4.187692 2.177983 4.347268 4.075362 5.623621 1.087614 2.743901 6.337789 2.986595 3.856519 7.711359 4.194738 4.858660 3.308958 4.984477 3.749983 4.711027 4.596894 4.724658 5.648411 6.383922 0.000000 4.142050 6.560924 2.613710 3.322075 2.072050 3.235303 3.947231 2.148380 3.963531 4.312503 5.024904 1.089886 2.732026 5.349489 3.591041 3.266963 6.695757 4.639687 4.388103 2.728873 4.959370 4.095937 4.306997 4.857444 5.131290 5.099050 5.963838 1.757226 0.000000 7.691622 8.963672 3.355917 5.033030 5.453834 6.363682 5.485158 4.715789 2.768666 4.204102 2.150548 5.558714 5.498448 1.094275 6.809325 5.256743 2.150234 7.713028 6.366551 4.857325 7.506300 6.324857 2.538106 4.634145 4.570322 3.061230 2.494315 6.591906 5.610571 0.000000 6.986145 7.540516 2.702345 4.772492 5.160219 6.295825 5.742630 4.033994 2.791924 4.211348 2.155393 4.867520 4.455268 1.093144 5.817391 3.889637 2.146225 6.553790 4.900385 4.770855 6.152388 6.535221 3.102543 4.456762 4.941119 2.522483 3.056910 5.879405 4.670539 1.749583 0.000000 4.875653 4.819417 2.356279 3.855807 4.635358 5.788488 6.205170 2.711831 3.287310 3.906051 3.296309 3.579813 2.140838 3.573492 3.362808 1.080592 4.406224 3.841722 2.121676 4.960495 3.353880 6.564785 4.177694 3.811971 4.977900 2.790334 4.332883 4.250593 3.262737 4.408317 2.905653 0.000000 8.122729 7.546316 4.597484 6.190072 7.362851 8.398290 8.065667 5.697124 4.220228 5.246223 2.800826 6.876167 5.656702 2.171330 6.793397 4.831666 1.091925 7.180692 5.339223 7.145918 6.523621 8.730637 4.742026 5.004583 5.883660 2.586139 3.132313 7.760229 6.769815 3.068041 2.510967 4.058123 0.000000 9.176376 9.024525 5.073207 6.912118 7.541772 8.596374 7.799943 6.383975 4.707037 6.014317 3.481486 7.334187 6.667953 2.170803 7.944421 5.929502 1.090939 8.499361 6.630084 7.014344 7.901715 8.681983 4.858115 6.061024 6.530824 3.768810 3.761308 8.336426 7.153736 2.490562 2.487086 4.983321 1.759332 0.000000 8.743337 8.976493 5.015949 6.397630 7.578321 8.455098 7.889476 6.205316 4.207712 5.242522 2.797548 7.389467 6.517666 2.173072 7.667242 5.995735 1.091905 8.259905 6.718615 7.210284 7.821508 8.579232 4.395086 5.164866 5.575954 3.115872 2.580941 8.321054 7.458492 2.519272 3.066029 5.248714 1.760931 1.759925 0.000000 2.766677 2.837557 5.793462 4.996509 6.572507 6.997626 8.702740 4.715931 6.412302 5.644236 6.891232 5.246123 3.406602 7.936268 2.145895 3.842564 8.704884 1.081296 3.388659 7.700295 2.147382 8.259977 7.368267 5.112173 6.433336 6.153745 7.495001 4.771309 5.467107 8.723853 7.615602 4.923010 8.172693 9.535744 9.221503 0.000000 5.578299 2.858905 4.709925 5.661289 6.747590 7.809355 8.523852 4.671572 5.468575 5.726751 5.189295 5.463019 3.404806 5.507719 3.848897 2.142501 5.827809 3.390580 1.081101 7.258423 2.150276 8.751920 6.468982 5.238129 6.791176 4.308549 6.057937 5.782410 5.080277 6.503040 4.922493 2.439803 5.070423 6.365863 6.624332 4.287426 0.000000 6.195655 8.844945 2.850638 4.117875 2.126887 3.211602 2.137997 3.417731 3.665448 4.595226 4.706249 2.832208 4.659723 4.563530 5.799519 5.019072 6.017786 6.979204 6.334858 1.078056 7.195222 3.131361 3.305503 5.485000 5.081600 5.313896 5.482666 3.794623 2.700589 4.284379 4.042580 4.502191 6.513962 6.258203 6.673665 7.875077 6.832118 0.000000 6.412126 10.977644 5.457781 4.784767 3.102128 2.088242 2.139233 5.181096 5.627305 5.544260 7.075631 4.432231 6.596075 7.574744 7.108362 7.646948 9.069259 8.474829 8.934845 3.115613 9.288350 1.079105 5.023667 6.582497 5.329109 7.748380 7.390133 4.598116 5.128407 7.136852 7.496994 7.595327 9.634072 9.554210 9.360701 9.005714 9.761364 4.143893 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 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1.362454 4.292889 4.690862 4.851493 6.099743 3.491536 5.744317 6.462849 6.394970 6.718646 7.975724 7.765706 8.035933 2.102099 8.476429 0.000000 5.782791 8.499969 2.063235 2.776070 3.353455 3.951686 3.607865 2.944512 1.095490 2.163564 2.162329 3.712162 4.218713 2.771461 5.358089 4.649715 4.201442 6.557773 5.984844 3.120734 6.803315 4.027707 0.000000 4.152556 6.431646 2.837655 2.087025 4.724491 5.183484 6.012272 2.722804 2.181971 1.096464 2.675842 4.193657 2.990104 4.162550 3.613111 3.541742 5.109388 4.537599 4.483047 5.284527 4.892398 5.900402 3.057413 0.000000 4.740297 8.069339 3.241853 2.052197 4.261276 4.354978 5.057097 3.191933 2.200955 1.088864 3.148787 4.284066 4.118616 4.488383 4.740061 4.920289 5.622148 5.898690 6.047835 4.700643 6.451373 4.812433 2.405206 1.789919 0.000000 5.968522 6.622749 2.672941 3.787110 5.438396 6.324544 6.388597 3.555561 2.137567 2.782775 1.096048 4.944606 3.700443 2.168899 4.826754 3.329617 2.784012 5.494970 4.223787 5.496265 5.221617 6.792083 3.056426 2.472276 3.540303 0.000000 6.798243 8.268449 3.369888 4.107050 5.668724 6.313819 6.097451 4.322804 2.124527 2.789828 1.097348 5.596900 4.938295 2.163286 6.018467 4.898700 2.784872 6.879788 5.912942 5.532655 6.815195 6.506796 2.509196 2.839535 3.014988 1.763346 0.000000 2.765983 6.699823 3.348061 2.722176 2.064670 2.554018 4.224316 2.179741 4.335807 4.085844 5.662005 1.086939 2.782998 6.345345 3.007820 3.941193 7.754392 4.244543 4.957434 3.332751 5.061585 3.793585 4.588511 4.613684 4.709074 5.731146 6.410378 0.000000 4.102766 6.608937 2.630214 3.338907 2.078183 3.269276 3.974898 2.145397 3.972581 4.334496 5.061242 1.090053 2.734948 5.359403 3.562622 3.323745 6.723755 4.627147 4.441158 2.741418 4.974574 4.136358 4.232429 4.854463 5.149738 5.149296 5.996126 1.773212 0.000000 7.835600 9.232163 3.373431 5.040543 5.275599 6.152483 5.127445 4.746454 2.772188 4.210813 2.155678 5.512713 5.626090 1.096622 6.963118 5.412221 2.161827 7.909780 6.565880 4.587402 7.718225 6.018013 2.544058 4.666424 4.571662 3.067487 2.503042 6.545895 5.592077 0.000000 7.130339 7.803026 2.671847 4.782375 5.017236 6.154160 5.455395 4.058003 2.778140 4.206782 2.155472 4.843136 4.581229 1.095348 5.967828 4.052841 2.160289 6.747055 5.106156 4.529014 6.363878 6.313268 3.075809 4.457363 4.933648 2.517145 3.063352 5.878087 4.665789 1.755928 0.000000 4.913079 4.867223 2.306273 3.821266 4.658466 5.835166 6.197246 2.694376 3.287521 3.846835 3.343232 3.634045 2.136384 3.689742 3.368388 1.081138 4.529119 3.857044 2.137667 4.952030 3.367770 6.589447 4.178575 3.683871 4.924398 2.793460 4.366496 4.330117 3.346025 4.527621 3.043211 0.000000 8.407581 7.965333 4.577785 6.250318 7.277338 8.319635 7.801610 5.771680 4.228291 5.274968 2.811019 6.914907 5.857745 2.178451 7.068189 5.034765 1.095363 7.522816 5.627669 6.942175 6.871311 8.549025 4.759772 5.057771 5.900742 2.603127 3.149995 7.841491 6.816408 3.079099 2.523155 4.163677 0.000000 9.401287 9.410848 5.069611 6.955677 7.396268 8.436311 7.448701 6.441505 4.721407 6.043771 3.499301 7.329394 6.844870 2.180532 8.172817 6.132229 1.094251 8.791551 6.907482 6.748965 8.213290 8.407737 4.878432 6.118378 6.552676 3.790810 3.788362 8.358934 7.164600 2.505444 2.504511 5.129050 1.768293 0.000000 9.017632 9.378123 5.023093 6.451564 7.460189 8.319511 7.575818 6.278607 4.224432 5.277976 2.810357 7.403439 6.712172 2.178798 7.932082 6.188952 1.095363 8.587682 6.987225 6.982058 8.149378 8.333173 4.432907 5.243497 5.599215 3.140537 2.602713 8.358042 7.486372 2.525538 3.077817 5.352750 1.768058 1.768432 0.000000 2.788558 2.861104 5.835993 5.063974 6.629487 7.120333 8.784215 4.745581 6.555607 5.786693 7.153272 5.265847 3.420112 8.183734 2.153567 3.857563 9.034325 1.081659 3.402644 7.741725 2.153507 8.387347 7.448741 5.280070 6.562161 6.465629 7.783192 4.809961 5.441269 8.926635 7.811893 4.938699 8.540498 9.845037 9.577210 0.000000 5.627538 2.879247 4.706478 5.672401 6.805040 7.907384 8.553530 4.689386 5.544161 5.739884 5.350608 5.537047 3.420344 5.734925 3.864391 2.153625 6.105575 3.403644 1.082403 7.277605 2.154336 8.827387 6.536936 5.197358 6.799282 4.459004 6.215440 5.897248 5.158594 6.719999 5.148358 2.469586 5.358333 6.665600 6.891053 4.298633 0.000000 6.229118 8.849801 2.813510 4.146239 2.131194 3.236172 2.154437 3.411689 3.572368 4.573546 4.546036 2.842385 4.647602 4.322297 5.794143 4.999429 5.767126 6.970141 6.313399 1.078005 7.172743 3.159700 3.161270 5.423556 5.089993 5.155062 5.333831 3.811673 2.706799 4.033369 3.777065 4.471246 6.275164 5.978335 6.435215 7.869223 6.814450 0.000000 6.570660 11.129093 5.476522 4.858151 3.135850 2.101124 2.155290 5.238242 5.521977 5.552716 6.918563 4.479730 6.678937 7.320900 7.230313 7.714929 8.809613 8.607904 9.022284 3.144182 9.398946 1.079490 4.789409 6.609849 5.331033 7.653282 7.206218 4.645111 5.170386 6.799459 7.259640 7.617860 9.431116 9.246196 9.080503 9.159714 9.841903 4.173492 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3084221 0.1635198 0.1208063 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= 616 615 615 615 616 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 2138.0169513274 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 -0.0461035065 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 2139.0813569528 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 -0.0462292080 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 2140.9358529043 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 -0.0464881647 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 2140.3730726425 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 -0.0463926049 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 2140.1972705782 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 -0.0463472847 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 2140.1351331832 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 -0.0463396820 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 2139.8005326234 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 -0.0463113503 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 2138.8540679603 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 -0.0462381775 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 2138.4098240087 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 -0.0462137740 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 2137.3170813021 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 -0.0461509787 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 2137.4974911958 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 -0.0461539670 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 2137.9246734910 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 -0.0461658398 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 2137.5079831031 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 -0.0461461088 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 2137.4531982362 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 -0.0461459135 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 2137.8873218381 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 -0.0461639628 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 2137.4564708801 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 -0.0461443302 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 2137.8479199339 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 -0.0461617285 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 2137.4559389544 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 -0.0461436929 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 2137.8514087412 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 -0.0461617989 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 2137.4691931220 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 -0.0461429671 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 2137.8275415065 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 -0.0461604555 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 2137.8185446173 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 -0.0461599544 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= 1.94D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.68D-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 -1816.73528112535 -1816.95105917406 -0.215778048707 -1817.24053167928 -0.289472505226 -1817.25550896960 -0.014977290316 -1817.26707815342 -0.011569183816 -1817.26750270086 -0.000424547444 -1817.26754503442 -0.000042333562 -1817.26754825001 -0.000003215592 -1817.26754853551 -0.000000285499 -1817.26754856348 -0.000000027965 -1817.26754856623 -0.000000002748 -1817.26754856671 -0.000000000481 -1817.26754856691 -0.000000000208 -1817.26754856684 0.000000000077 -1817.26754856685 -0.000000000010 -1817.26754857 15 1.812051041970e+03 -8.594064136123e+03 2.805884666392e+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. 1.04961428e+00 1.87915856e+00 -1.40201641e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 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 0.012329429 0.005635408 -0.008036199 0.000409761 -0.015448426 -0.000570952 -0.006655486 0.000545444 0.014411681 0.010001458 0.007096272 -0.009347796 -0.003543470 -0.010822301 0.005516200 0.014236812 -0.001441286 -0.012657188 -0.005386347 0.013915242 0.004178571 0.007438881 -0.008832181 0.007328527 -0.008058381 0.005205562 -0.007041020 -0.009362562 0.001805307 -0.009728687 -0.001528939 -0.001574784 -0.001903727 0.005183364 -0.005918708 0.003334681 -0.000620389 -0.000766855 0.000807110 0.000219962 0.001138031 0.002076136 -0.004048194 -0.003355281 0.002805269 -0.004127052 0.001181288 0.003338266 -0.003260169 -0.001171066 0.000633145 0.003177893 -0.002906534 -0.002599497 -0.003961679 -0.001274801 0.002921990 -0.010581085 -0.006761803 0.011097425 0.000112781 0.007610955 0.000251933 0.006193675 0.016106045 -0.006253820 0.001384351 -0.000068224 0.000986767 0.000963142 -0.001325326 0.001514618 0.001068835 0.000966998 0.000280248 0.001481037 -0.000772117 0.000723952 -0.000668962 0.000882259 -0.001310202 -0.000461680 0.000034648 -0.001611819 -0.002190183 -0.000013225 -0.000033427 0.000185157 0.001830907 -0.000063912 0.001748052 -0.000608234 0.000805961 -0.000200442 0.002101809 -0.000517341 0.000548308 -0.002364190 -0.000419465 -0.001276983 0.000476365 0.002020092 -0.000847000 0.000990941 -0.002044131 0.000318862 -0.000188948 -0.000310925 -0.000438563 -0.001149635 0.000317927 -0.000124515 -0.001111747 -0.000579868 0.000340324 0.000352189 -0.000320522 0.016106045 0.005236149 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1817.27211562688 -1817.27211601809 -0.000000391209 -1817.27211601851 -0.000000000414 -1817.27211602134 -0.000000002831 -1817.27211602150 -0.000000000166 -1817.27211602147 0.000000000032 -1817.27211602150 -0.000000000032 -1817.27211602 7 1.811344171693e+03 -8.551396270260e+03 2.785012825969e+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) PT257121.400S Wed Sep 8 23:56:25 2021 8.14872858e-01 1.98631162e+00 -7.86661389e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1817.272116 6.086E-9 4.095E-5 6.7703676,-14.0188205,7.2484529,-3.9379539,3.495571,-7.0346106 C01 [X(C15H17Cl2N3O2)] -1.7854663 -1.1868702 0.138163 0.000054328 0.000058924 -0.000044151 0.000021384 -0.000079244 -0.000007857 -0.000076095 -0.000125432 0.000021070 0.000016631 0.000001210 0.000004874 -0.000004221 -0.000037004 -0.000010901 -0.000018987 0.000029972 -0.000094848 -0.000144510 0.000041344 -0.000100632 -0.000082385 0.000067398 -0.000116807 0.000113338 0.000034938 0.000056923 -0.000067541 -0.000036145 0.000000688 0.000013342 0.000068361 0.000018020 0.000022088 0.000016525 0.000047656 -0.000001440 0.000033413 0.000023015 0.000025055 0.000007279 -0.000007385 -0.000006459 0.000018704 0.000003754 -0.000014878 -0.000005911 -0.000005289 0.000007320 -0.000019893 -0.000015056 0.000020062 -0.000022455 -0.000026943 -0.000020158 0.000012568 0.000012213 0.000034020 -0.000028189 0.000110509 0.000012773 -0.000004810 -0.000008429 0.000140370 0.000011764 0.000105016 0.000011910 0.000005729 0.000016824 -0.000015167 -0.000008121 0.000006184 -0.000019615 -0.000010528 -0.000014659 0.000007647 -0.000033463 -0.000012011 -0.000003930 -0.000001312 -0.000008183 0.000027179 -0.000014642 -0.000008335 0.000003928 -0.000005835 0.000015594 0.000003528 0.000003768 -0.000004183 -0.000003954 0.000007653 0.000018227 -0.000007212 0.000015637 0.000010043 -0.000004747 -0.000019040 0.000003214 -0.000012854 -0.000005390 0.000014403 -0.000009278 0.000001535 -0.000003409 -0.000007805 0.000011630 -0.000002327 -0.000007732 0.000002737 -0.000005318 0.000003051 -0.000001576 0.000011295 -0.000008987 0.000007901 -0.000002800 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-COPERNICIO PAULAPLA Optimization propiconazole_RR CONF133 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 CONF133 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/CONF133/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 1.7656 1.7615 1.4211 1.4549 1.4128 1.435 1.3604 1.4513 1.3459 1.3206 1.3252 1.3625 1.5394 1.5398 1.5249 1.5171 1.0955 1.0965 1.0889 1.5314 1.096 1.0973 1.0869 1.0901 1.4017 1.3983 1.5294 1.0966 1.0953 1.3931 1.3904 1.0811 1.0954 1.0943 1.0954 1.3886 1.0817 1.3884 1.0824 1.078 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 39 109.4809 106.1133 121.7919 109.5363 128.5081 102.7532 102.9049 106.2323 108.0233 110.0978 109.8363 112.0081 110.4836 102.3105 110.5393 107.153 115.3451 110.2338 110.6855 102.9026 110.3451 108.0162 111.6432 113.6693 109.9815 113.4376 108.7037 107.6226 110.175 109.6575 107.0149 111.6663 108.0025 108.8884 111.0167 108.1395 109.0805 123.6229 119.2477 117.1228 112.5281 109.1055 109.1631 109.7193 109.6732 106.4654 122.2944 115.8141 121.8914 122.3359 118.4437 119.2194 111.11 111.3438 111.1377 107.7208 107.6203 107.733 118.729 120.4464 120.8246 118.5093 120.6257 120.8648 110.1787 122.7213 127.1 118.9185 119.6749 121.4066 114.6249 121.8698 123.5039 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10.8123 128.6123 -110.6631 11.3369 134.6799 -104.6284 -30.2177 -146.8076 90.027 36.7027 -82.5392 157.2063 176.0997 0.3797 -96.541 25.7939 144.1191 78.3023 -159.3628 -41.0377 -0.4646 179.4804 -175.8149 4.13 -0.1818 179.3953 0.3271 -179.6149 -0.0848 -179.6542 -58.7611 -179.3504 61.021 56.6984 -63.8909 176.4805 -179.2445 60.1662 -59.4624 168.4903 -12.4728 50.5242 -130.4388 -72.2749 106.762 -28.7779 89.5574 -145.3198 -148.8256 -30.4903 94.6325 84.9352 -156.7295 -31.6067 63.7411 -59.1901 -174.765 179.1704 56.2392 -59.3356 -54.8213 -177.7525 66.6727 179.6473 57.6242 -58.3477 -58.2359 179.7411 63.7691 59.2994 -62.7237 -178.6956 -0.0232 179.8851 -179.0791 0.8292 -179.7194 0.6478 -0.6204 179.7468 59.9757 -179.9474 -59.8363 -178.3495 -58.2726 61.8386 -61.74 58.3369 178.4481 179.4458 -0.5577 -0.4681 179.5284 0.0548 -179.7992 179.6848 -0.1692 179.9687 -0.1372 -0.0278 179.8663 -179.768 0.3387 0.0857 -179.8076 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00051 0.00241 0.00297 0.00317 0.00373 0.00461 0.00540 0.00729 0.00813 0.01121 0.01666 0.01770 0.02054 0.02312 0.02329 0.02498 0.02722 0.03007 0.03311 0.03504 0.03581 0.03659 0.03711 0.03812 0.03915 0.04192 0.04484 0.04530 0.04551 0.04710 0.05215 0.05227 0.05802 0.06052 0.06914 0.07159 0.07321 0.07351 0.08360 0.08438 0.09092 0.09936 0.10205 0.10402 0.10857 0.11287 0.11596 0.11685 0.11757 0.12062 0.12140 0.12259 0.13532 0.13720 0.15038 0.15444 0.15797 0.15833 0.17727 0.17997 0.18253 0.19215 0.20034 0.20525 0.20812 0.21875 0.22255 0.23184 0.23344 0.24037 0.25055 0.25296 0.25449 0.26375 0.27903 0.28382 0.28703 0.29239 0.30204 0.30478 0.32036 0.32199 0.32475 0.32749 0.32902 0.32980 0.33024 0.33254 0.33554 0.34006 0.34078 0.34441 0.34768 0.35246 0.36027 0.36183 0.36272 0.36581 0.36870 0.37271 0.37854 0.38318 0.40350 0.42526 0.44343 0.45425 0.46372 0.49722 0.50315 0.53517 0.55429 Angle between quadratic step and forces= 74.14 degrees. 1 2 3 0.06388628 0.00144454 0.00000028 0.00050276 0.00008022 0.00008022 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 3.33653 3.32870 2.68552 2.74936 2.66983 2.71183 2.57077 2.74261 2.54333 2.49560 2.50422 2.57466 2.90900 2.90978 2.88169 2.86682 2.07018 2.07202 2.05765 2.89384 2.07123 2.07369 2.05402 2.05990 2.64883 2.64238 2.89017 2.07231 2.06991 2.63257 2.62745 2.04306 2.06994 2.06783 2.06994 2.62413 2.04404 2.62369 2.04545 2.03713 2.03994 1.91080 1.85203 2.12567 1.91177 2.24289 1.79338 1.79603 1.85410 1.88536 1.92157 1.91700 1.95491 1.92830 1.78566 1.92928 1.87017 2.01315 1.92394 1.93183 1.79599 1.92588 1.88524 1.94854 1.98390 1.91954 1.97986 1.89724 1.87837 1.92292 1.91388 1.86776 1.94894 1.88500 1.90046 1.93761 1.88739 1.90381 2.15763 2.08127 2.04418 1.96399 1.90425 1.90526 1.91496 1.91416 1.85817 2.13444 2.02134 2.12741 2.13516 2.06723 2.08077 1.93924 1.94332 1.93972 1.88008 1.87833 1.88030 2.07221 2.10219 2.10879 2.06838 2.10532 2.10949 1.92298 2.14189 2.21831 2.07552 2.08872 2.11894 2.00058 2.12703 2.15555 0.18871 2.24471 -1.93144 0.19787 2.35061 -1.82611 -0.52740 -2.56228 1.57127 0.64058 -1.44058 2.74377 3.07352 0.00663 -1.68496 0.45019 2.51535 1.36663 -2.78141 -0.71624 -0.00811 3.13252 -3.06855 0.07208 -0.00317 3.13104 0.00571 -3.13487 -0.00148 -3.13556 -1.02557 -3.13025 1.06502 0.98957 -1.11511 3.08017 -3.12841 1.05010 -1.03781 2.94071 -0.21769 0.88181 -2.27659 -1.26144 1.86335 -0.50227 1.56307 -2.53631 -2.59750 -0.53216 1.65165 1.48240 -2.73545 -0.55164 1.11249 -1.03306 -3.05022 3.12711 0.98156 -1.03560 -0.95681 -3.10237 1.16366 3.13544 1.00573 -1.01836 -1.01641 3.13707 1.11298 1.03497 -1.09473 -3.11883 -0.00041 3.13959 -3.12552 0.01447 -3.13670 0.01131 -0.01083 3.13717 1.04677 -3.14067 -1.04434 -3.11279 -1.01705 1.07929 -1.07757 1.01817 3.11451 3.13192 -0.00973 -0.00817 3.13336 0.00096 -3.13809 3.13609 -0.00295 3.14105 -0.00239 -0.00048 3.13926 -3.13754 0.00591 0.00150 -3.13824 0.00008 0.00008 0.00002 -0.00002 -0.00003 -0.00000 0.00006 0.00002 0.00004 0.00001 0.00005 0.00005 0.00009 -0.00002 -0.00004 -0.00004 0.00001 0.00001 0.00000 -0.00002 0.00003 0.00001 0.00003 0.00002 0.00003 0.00002 0.00003 0.00001 0.00001 0.00006 0.00003 0.00002 0.00001 0.00001 0.00001 0.00005 -0.00001 0.00007 0.00001 0.00000 0.00001 -0.00005 0.00000 0.00002 -0.00000 -0.00002 0.00000 -0.00000 0.00002 -0.00001 0.00002 0.00002 -0.00002 -0.00003 0.00004 0.00002 -0.00001 -0.00010 0.00003 0.00002 -0.00003 0.00004 -0.00001 -0.00000 0.00001 -0.00001 0.00006 -0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00006 0.00004 0.00002 -0.00005 0.00000 0.00003 0.00002 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00005 -0.00001 -0.00005 0.00006 -0.00002 0.00001 0.00001 -0.00000 0.00004 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00001 0.00004 -0.00001 -0.00007 0.00002 -0.00007 -0.00003 0.00009 0.00000 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00005 -0.00002 -0.00002 -0.00005 -0.00002 -0.00003 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00002 0.00003 0.00001 0.00002 0.00001 -0.00002 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00040 0.00038 0.00161 -0.00078 0.00136 0.00061 0.00020 -0.00014 0.00014 0.00003 0.00003 0.00022 0.00178 -0.00092 -0.00414 -0.00097 0.00068 0.00015 0.00005 0.00016 0.00017 -0.00010 0.00013 0.00006 0.00020 0.00009 0.00014 -0.00001 -0.00000 0.00006 0.00013 0.00000 0.00003 0.00003 0.00005 0.00001 -0.00004 0.00005 0.00002 0.00012 -0.00001 -0.00023 0.00288 0.00061 0.00004 -0.00069 -0.00009 -0.00004 0.00227 0.00186 -0.00247 -0.00097 0.00016 -0.00069 -0.00376 -0.00243 0.00416 0.00315 -0.00168 0.00041 -0.00379 0.00053 0.00012 0.00008 0.00142 0.00132 0.00038 -0.00013 -0.00032 0.00023 -0.00036 0.00018 -0.00087 0.00062 -0.00116 0.00084 0.00013 0.00043 -0.00068 0.00087 -0.00021 -0.00044 -0.00027 0.00047 -0.00007 0.00009 0.00026 0.00032 -0.00050 0.00018 -0.00001 0.00003 -0.00001 -0.00009 0.00004 -0.00008 0.00005 0.00012 -0.00004 0.00004 -0.00025 0.00021 0.00021 -0.00008 -0.00013 0.00001 -0.00009 0.00008 0.00005 0.00013 -0.00018 0.00009 0.00006 -0.00014 -0.05726 -0.05628 -0.05744 0.05724 0.05751 0.05917 0.03236 0.02941 0.03089 0.00369 0.00544 0.00343 -0.00042 0.00025 0.01410 0.01501 0.01523 0.01334 0.01425 0.01447 0.00056 0.00024 0.00121 0.00089 -0.00098 0.00010 -0.00107 -0.00074 0.00131 0.00021 0.00802 0.00725 0.00614 0.01123 0.01046 0.00935 0.01028 0.00951 0.00841 0.00795 0.00641 0.00663 0.00509 0.00827 0.00672 -0.03610 -0.03761 -0.03463 -0.03224 -0.03375 -0.03077 -0.03390 -0.03542 -0.03243 0.00726 0.00680 0.00682 0.00276 0.00229 0.00232 0.00337 0.00291 0.00293 -0.00057 0.00001 -0.00041 -0.00029 0.00029 -0.00014 -0.00015 0.00042 0.00000 -0.00246 -0.00230 -0.00096 -0.00080 0.00212 0.00137 0.00067 -0.00008 0.00099 0.00103 0.00095 0.00030 0.00034 0.00026 0.00062 0.00066 0.00058 0.00027 0.00057 0.00012 0.00042 0.00013 0.00000 0.00089 0.00076 0.00092 0.00073 0.00063 0.00043 -0.00105 -0.00085 -0.00092 -0.00072 0.00040 0.00038 0.00154 -0.00085 0.00139 0.00070 0.00020 -0.00014 0.00014 0.00003 0.00003 0.00022 0.00178 -0.00092 -0.00411 -0.00097 0.00068 0.00015 0.00005 0.00016 0.00017 -0.00010 0.00013 0.00006 0.00020 0.00009 0.00014 -0.00001 -0.00000 0.00006 0.00013 0.00000 0.00003 0.00003 0.00005 0.00001 -0.00004 0.00005 0.00002 0.00012 -0.00001 -0.00108 0.00255 0.00061 0.00004 -0.00069 -0.00009 -0.00004 0.00205 0.00196 -0.00241 -0.00093 0.00025 -0.00076 -0.00408 -0.00228 0.00422 0.00327 -0.00163 0.00034 -0.00405 0.00061 0.00021 0.00005 0.00155 0.00130 0.00038 -0.00013 -0.00032 0.00023 -0.00036 0.00018 -0.00087 0.00062 -0.00116 0.00084 0.00013 0.00043 -0.00068 0.00087 -0.00021 -0.00044 -0.00027 0.00047 -0.00007 0.00009 0.00026 0.00032 -0.00050 0.00018 -0.00001 0.00003 -0.00001 -0.00009 0.00004 -0.00008 0.00005 0.00012 -0.00004 0.00004 -0.00025 0.00021 0.00021 -0.00008 -0.00013 0.00001 -0.00009 0.00008 0.00005 0.00013 -0.00018 0.00009 0.00006 -0.00014 -0.05720 -0.05622 -0.05738 0.05722 0.05753 0.05923 0.03241 0.02945 0.03092 0.00351 0.00539 0.00331 -0.00042 0.00025 0.01410 0.01501 0.01522 0.01334 0.01425 0.01447 0.00056 0.00024 0.00121 0.00089 -0.00098 0.00010 -0.00107 -0.00074 0.00131 0.00021 0.00811 0.00734 0.00623 0.01113 0.01037 0.00926 0.01029 0.00952 0.00841 0.00786 0.00632 0.00671 0.00517 0.00828 0.00674 -0.03604 -0.03761 -0.03458 -0.03222 -0.03379 -0.03075 -0.03391 -0.03549 -0.03245 0.00738 0.00691 0.00694 0.00265 0.00219 0.00221 0.00337 0.00290 0.00292 -0.00057 0.00001 -0.00041 -0.00029 0.00029 -0.00014 -0.00015 0.00042 0.00000 -0.00246 -0.00230 -0.00096 -0.00080 0.00212 0.00137 0.00067 -0.00008 0.00099 0.00103 0.00095 0.00030 0.00034 0.00026 0.00062 0.00066 0.00058 0.00027 0.00057 0.00012 0.00042 0.00013 0.00000 0.00089 0.00076 0.00092 0.00073 0.00063 0.00043 -0.00105 -0.00085 -0.00092 -0.00072 3.33693 3.32908 2.68706 2.74851 2.67122 2.71253 2.57097 2.74247 2.54347 2.49564 2.50425 2.57488 2.91078 2.90886 2.87758 2.86585 2.07086 2.07217 2.05770 2.89401 2.07140 2.07358 2.05415 2.05996 2.64903 2.64247 2.89031 2.07230 2.06990 2.63264 2.62758 2.04306 2.06996 2.06787 2.06999 2.62415 2.04400 2.62374 2.04546 2.03726 2.03993 1.90972 1.85458 2.12627 1.91181 2.24219 1.79329 1.79599 1.85615 1.88732 1.91916 1.91608 1.95516 1.92754 1.78158 1.92700 1.87440 2.01642 1.92231 1.93217 1.79194 1.92650 1.88545 1.94860 1.98546 1.92084 1.98024 1.89711 1.87805 1.92315 1.91352 1.86794 1.94807 1.88562 1.89930 1.93845 1.88752 1.90424 2.15695 2.08214 2.04396 1.96355 1.90398 1.90573 1.91489 1.91425 1.85843 2.13476 2.02084 2.12758 2.13516 2.06726 2.08076 1.93915 1.94335 1.93964 1.88014 1.87845 1.88026 2.07225 2.10194 2.10900 2.06858 2.10524 2.10936 1.92299 2.14180 2.21839 2.07557 2.08885 2.11876 2.00067 2.12709 2.15541 0.13151 2.18849 -1.98882 0.25509 2.40814 -1.76688 -0.49499 -2.53283 1.60218 0.64409 -1.43519 2.74708 3.07310 0.00687 -1.67086 0.46520 2.53058 1.37998 -2.76715 -0.70177 -0.00755 3.13276 -3.06734 0.07297 -0.00416 3.13114 0.00463 -3.13561 -0.00017 -3.13535 -1.01747 -3.12292 1.07125 1.00071 -1.10474 3.08942 -3.11812 1.05962 -1.02940 2.94857 -0.21137 0.88853 -2.27141 -1.25316 1.87009 -0.53831 1.52546 -2.57089 -2.62971 -0.56594 1.62089 1.44848 -2.77093 -0.58409 1.11987 -1.02615 -3.04329 3.12977 0.98375 -1.03339 -0.95345 -3.09947 1.16658 3.13487 1.00574 -1.01877 -1.01670 3.13736 1.11284 1.03482 -1.09431 -3.11883 -0.00286 3.13729 -3.12648 0.01368 -3.13458 0.01267 -0.01016 3.13709 1.04776 -3.13965 -1.04339 -3.11249 -1.01671 1.07955 -1.07694 1.01883 3.11509 3.13219 -0.00917 -0.00805 3.13378 0.00109 -3.13809 3.13698 -0.00220 -3.14121 -0.00167 0.00014 3.13969 -3.13859 0.00506 0.00058 -3.13896 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000100 0.000026 0.295213 0.063809 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.877939e-06 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 624 A 602 A 602 962 624 89 89 2137.8185446173 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 -0.0461599544 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.384106 0.000000 4.595143 6.690893 0.000000 3.053634 6.782631 2.266735 0.000000 4.510916 8.229581 2.842473 2.853623 0.000000 4.638563 9.062153 3.915581 3.191199 1.360395 0.000000 6.579574 10.277190 4.119156 4.439572 2.190412 2.258260 0.000000 3.204541 6.101667 1.421117 1.412811 2.475018 3.353843 4.330645 0.000000 5.171504 7.475120 1.454897 2.315600 3.581866 4.322007 4.377313 2.348477 0.000000 4.194899 7.125454 2.321244 1.435038 3.836191 4.233022 4.963413 2.276126 1.524924 0.000000 6.257786 7.553894 2.442734 3.652666 4.987697 5.815216 5.613732 3.542126 1.517056 2.570494 0.000000 3.452406 6.802568 2.396451 2.416964 1.451326 2.457104 3.602836 1.539376 3.493835 3.575439 4.787829 0.000000 2.779683 4.562694 2.427835 2.448965 3.824107 4.689157 5.804139 1.539792 3.362047 3.105418 4.117980 2.529738 0.000000 7.385850 8.281926 3.014649 4.799162 5.396545 6.377923 5.671043 4.382333 2.548447 3.932934 1.531356 5.338957 4.996515 0.000000 1.765613 4.013092 3.749693 3.038143 4.589184 5.188320 6.700729 2.593444 4.527430 3.878877 5.321543 3.250524 1.401700 6.331387 0.000000 4.047967 4.015610 2.727848 3.585120 4.732418 5.789552 6.535599 2.535762 3.699459 3.837672 3.971311 3.494213 1.398287 4.596945 2.388948 0.000000 8.570220 8.730605 4.412856 6.122644 6.913794 7.901467 7.154072 5.724217 3.907443 5.115800 2.545355 6.769750 6.093350 1.529413 7.375323 5.452501 0.000000 2.683329 2.719689 4.858345 4.367129 5.909592 6.550172 8.032856 3.875324 5.636933 5.023962 6.184784 4.515388 2.443103 7.150188 1.393097 2.775907 8.004428 0.000000 4.545344 2.729831 4.110194 4.769742 6.021094 7.040598 7.891506 3.836483 4.987777 4.993330 5.054627 4.694702 2.442983 5.649776 2.781995 1.390385 6.251869 2.421839 0.000000 5.781325 9.058921 3.029382 3.724820 1.345871 2.210561 1.325175 3.272762 3.632406 4.332248 4.859610 2.519932 4.665108 4.918018 5.651696 5.300761 6.423974 6.930006 6.640759 0.000000 3.985636 1.761472 4.980887 5.064035 6.502562 7.347275 8.538015 4.340235 5.807633 5.475187 6.052112 5.093109 2.801254 6.839088 2.393474 2.388219 7.493021 1.388631 1.388398 7.336611 0.000000 5.927551 10.213442 4.488897 4.104450 2.094729 1.320616 1.362454 4.292889 4.690862 4.851493 6.099743 3.491536 5.744317 6.462849 6.394970 6.718646 7.975724 7.765706 8.035933 2.102099 8.476429 0.000000 5.782791 8.499969 2.063235 2.776070 3.353455 3.951686 3.607865 2.944512 1.095490 2.163564 2.162329 3.712162 4.218713 2.771461 5.358089 4.649715 4.201442 6.557773 5.984844 3.120734 6.803315 4.027707 0.000000 4.152556 6.431646 2.837655 2.087025 4.724491 5.183484 6.012272 2.722804 2.181971 1.096464 2.675842 4.193657 2.990104 4.162550 3.613111 3.541742 5.109388 4.537599 4.483047 5.284527 4.892398 5.900402 3.057413 0.000000 4.740297 8.069339 3.241853 2.052197 4.261276 4.354978 5.057097 3.191933 2.200955 1.088864 3.148787 4.284066 4.118616 4.488383 4.740061 4.920289 5.622148 5.898690 6.047835 4.700643 6.451373 4.812433 2.405206 1.789919 0.000000 5.968522 6.622749 2.672941 3.787110 5.438396 6.324544 6.388597 3.555561 2.137567 2.782775 1.096048 4.944606 3.700443 2.168899 4.826754 3.329617 2.784012 5.494970 4.223787 5.496265 5.221617 6.792083 3.056426 2.472276 3.540303 0.000000 6.798243 8.268449 3.369888 4.107050 5.668724 6.313819 6.097451 4.322804 2.124527 2.789828 1.097348 5.596900 4.938295 2.163286 6.018467 4.898700 2.784872 6.879788 5.912942 5.532655 6.815195 6.506796 2.509196 2.839535 3.014988 1.763346 0.000000 2.765983 6.699823 3.348061 2.722176 2.064670 2.554018 4.224316 2.179741 4.335807 4.085844 5.662005 1.086939 2.782998 6.345345 3.007820 3.941193 7.754392 4.244543 4.957434 3.332751 5.061585 3.793585 4.588511 4.613684 4.709074 5.731146 6.410378 0.000000 4.102766 6.608937 2.630214 3.338907 2.078183 3.269276 3.974898 2.145397 3.972581 4.334496 5.061242 1.090053 2.734948 5.359403 3.562622 3.323745 6.723755 4.627147 4.441158 2.741418 4.974574 4.136358 4.232429 4.854463 5.149738 5.149296 5.996126 1.773212 0.000000 7.835600 9.232163 3.373431 5.040543 5.275599 6.152483 5.127445 4.746454 2.772188 4.210813 2.155678 5.512713 5.626090 1.096622 6.963118 5.412221 2.161827 7.909780 6.565880 4.587402 7.718225 6.018013 2.544058 4.666424 4.571662 3.067487 2.503042 6.545895 5.592077 0.000000 7.130339 7.803026 2.671847 4.782375 5.017236 6.154160 5.455395 4.058003 2.778140 4.206782 2.155472 4.843136 4.581229 1.095348 5.967828 4.052841 2.160289 6.747055 5.106156 4.529014 6.363878 6.313268 3.075809 4.457363 4.933648 2.517145 3.063352 5.878087 4.665789 1.755928 0.000000 4.913079 4.867223 2.306273 3.821266 4.658466 5.835166 6.197246 2.694376 3.287521 3.846835 3.343232 3.634045 2.136384 3.689742 3.368388 1.081138 4.529119 3.857044 2.137667 4.952030 3.367770 6.589447 4.178575 3.683871 4.924398 2.793460 4.366496 4.330117 3.346025 4.527621 3.043211 0.000000 8.407581 7.965333 4.577785 6.250318 7.277338 8.319635 7.801610 5.771680 4.228291 5.274968 2.811019 6.914907 5.857745 2.178451 7.068189 5.034765 1.095363 7.522816 5.627669 6.942175 6.871311 8.549025 4.759772 5.057771 5.900742 2.603127 3.149995 7.841491 6.816408 3.079099 2.523155 4.163677 0.000000 9.401287 9.410848 5.069611 6.955677 7.396268 8.436311 7.448701 6.441505 4.721407 6.043771 3.499301 7.329394 6.844870 2.180532 8.172817 6.132229 1.094251 8.791551 6.907482 6.748965 8.213290 8.407737 4.878432 6.118378 6.552676 3.790810 3.788362 8.358934 7.164600 2.505444 2.504511 5.129050 1.768293 0.000000 9.017632 9.378123 5.023093 6.451564 7.460189 8.319511 7.575818 6.278607 4.224432 5.277976 2.810357 7.403439 6.712172 2.178798 7.932082 6.188952 1.095363 8.587682 6.987225 6.982058 8.149378 8.333173 4.432907 5.243497 5.599215 3.140537 2.602713 8.358042 7.486372 2.525538 3.077817 5.352750 1.768058 1.768432 0.000000 2.788558 2.861104 5.835993 5.063974 6.629487 7.120333 8.784215 4.745581 6.555607 5.786693 7.153272 5.265847 3.420112 8.183734 2.153567 3.857563 9.034325 1.081659 3.402644 7.741725 2.153507 8.387347 7.448741 5.280070 6.562161 6.465629 7.783192 4.809961 5.441269 8.926635 7.811893 4.938699 8.540498 9.845037 9.577210 0.000000 5.627538 2.879247 4.706478 5.672401 6.805040 7.907384 8.553530 4.689386 5.544161 5.739884 5.350608 5.537047 3.420344 5.734925 3.864391 2.153625 6.105575 3.403644 1.082403 7.277605 2.154336 8.827387 6.536936 5.197358 6.799282 4.459004 6.215440 5.897248 5.158594 6.719999 5.148358 2.469586 5.358333 6.665600 6.891053 4.298633 0.000000 6.229118 8.849801 2.813510 4.146239 2.131194 3.236172 2.154437 3.411689 3.572368 4.573546 4.546036 2.842385 4.647602 4.322297 5.794143 4.999429 5.767126 6.970141 6.313399 1.078005 7.172743 3.159700 3.161270 5.423556 5.089993 5.155062 5.333831 3.811673 2.706799 4.033369 3.777065 4.471246 6.275164 5.978335 6.435215 7.869223 6.814450 0.000000 6.570660 11.129093 5.476522 4.858151 3.135850 2.101124 2.155290 5.238242 5.521977 5.552716 6.918563 4.479730 6.678937 7.320900 7.230313 7.714929 8.809613 8.607904 9.022284 3.144182 9.398946 1.079490 4.789409 6.609849 5.331033 7.653282 7.206218 4.645111 5.170386 6.799459 7.259640 7.617860 9.431116 9.246196 9.080503 9.159714 9.841903 4.173492 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3084221 0.1635198 0.1208063 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= 1.94D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.68D-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 -1817.27211602140 -1817.27211602 1 1.811344171543e+03 -8.551396270157e+03 2.785012826017e+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= 790000000 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 6.74D+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 1.02D+00. 117 vectors produced by pass 2 Test12= 4.54D-14 1.00D-09 XBig12= 3.69D-01 5.52D-02. 117 vectors produced by pass 3 Test12= 4.54D-14 1.00D-09 XBig12= 2.31D-03 3.67D-03. 117 vectors produced by pass 4 Test12= 4.54D-14 1.00D-09 XBig12= 7.33D-06 2.31D-04. 103 vectors produced by pass 5 Test12= 4.54D-14 1.00D-09 XBig12= 1.57D-08 1.15D-05. 47 vectors produced by pass 6 Test12= 4.54D-14 1.00D-09 XBig12= 2.48D-11 3.62D-07. 3 vectors produced by pass 7 Test12= 4.54D-14 1.00D-09 XBig12= 2.98D-14 1.58D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 738 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 296.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 358.797 10.603 299.210 -10.454 -39.270 232.849 384.979 8.586 334.718 -10.906 -53.946 268.881 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT125588.600S Thu Sep 9 02:11:37 2021 8.14872974e-01 1.98631195e+00 -7.86666705e-02 3.58797000e+02 1.06031480e+01 2.99209545e+02 -1.04537386e+01 -3.92698404e+01 2.32849304e+02 -9.8088 -0.0001 0.0016 0.0022 3.9316 6.7973 11.8180 24.8878 34.8996 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 11.3099 24.6261 34.8528 52.1806 61.9749 71.3891 88.6258 99.6482 110.9988 149.2403 164.3780 167.1971 190.9942 202.6465 246.8397 259.4450 266.4262 294.5853 328.3535 344.8097 368.0296 378.0320 401.0587 410.0842 460.2351 489.2890 505.6154 523.7512 575.4701 639.3848 664.3319 670.3900 680.3664 691.7933 713.8286 745.7859 759.1717 792.9524 816.5706 844.1550 846.7448 872.9579 884.8445 893.6982 901.2107 903.7305 915.7620 945.6164 978.9796 988.5385 1007.2444 1018.6934 1026.9460 1039.2777 1057.6102 1073.1908 1075.8777 1103.1390 1115.9196 1141.1325 1142.3145 1162.7073 1166.2743 1189.9446 1210.6978 1218.8657 1229.0020 1248.8800 1270.0629 1283.7363 1287.4964 1293.9752 1307.4155 1329.5565 1334.8123 1353.4338 1371.8106 1387.9911 1393.2692 1395.5526 1406.4549 1409.5460 1425.8543 1457.5646 1463.9255 1479.3539 1481.8988 1486.5132 1490.8078 1498.8654 1505.0290 1532.1496 1591.2501 1618.3272 3008.1903 3012.3987 3014.0763 3019.5816 3027.9331 3038.7327 3057.3965 3074.6894 3078.2092 3100.5812 3131.7686 3168.4076 3202.9235 3209.6511 3218.4631 3247.2057 3268.4956 4.6735 10.7089 6.1147 6.1851 4.8422 3.4277 1.9437 3.4314 3.9424 7.2803 6.5592 7.0215 2.6608 15.2823 2.9943 1.3309 6.0781 6.0592 7.1952 4.9545 3.3912 3.6378 8.1520 2.7332 3.5944 2.4984 8.3396 4.6176 4.5140 4.1409 3.4246 4.7778 4.6468 3.7268 5.5434 4.3329 1.1721 6.8679 5.3698 1.4709 2.2245 1.5078 1.4642 1.6978 1.4162 1.9864 2.4471 7.1133 4.0827 1.5181 1.8600 3.8016 5.6426 2.9916 2.9292 4.1257 2.5710 2.4461 2.7768 2.0555 2.1683 2.1251 1.6639 2.6141 2.4084 3.2128 1.6561 1.3674 1.2836 1.5414 2.2148 1.2993 6.7264 1.1059 2.2975 1.5418 1.1934 1.5788 1.4876 2.0874 2.6867 1.2664 1.6697 1.4065 1.0854 2.2695 1.0516 1.0392 2.4488 1.0917 1.0946 3.7334 7.5865 6.4374 1.0548 1.0410 1.0622 1.0732 1.0839 1.0952 1.1029 1.1034 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-0.000003956 0.000007655 0.000018222 -0.000007210 0.000015635 0.000010042 -0.000004747 -0.000019037 0.000003214 -0.000012854 -0.000005391 0.000014402 -0.000009279 0.000001535 -0.000003410 -0.000007804 0.000011627 -0.000002327 -0.000007732 0.000002735 -0.000005317 0.000003060 -0.000001570 0.000011288 -0.000008982 0.000007914 -0.000002807 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 9-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 CONF133 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 2137.8185446173 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 -0.0461599544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384106 0.000000 4.595143 6.690893 0.000000 3.053634 6.782631 2.266735 0.000000 4.510916 8.229581 2.842473 2.853623 0.000000 4.638563 9.062153 3.915581 3.191199 1.360395 0.000000 6.579574 10.277190 4.119156 4.439572 2.190412 2.258260 0.000000 3.204541 6.101667 1.421117 1.412811 2.475018 3.353843 4.330645 0.000000 5.171504 7.475120 1.454897 2.315600 3.581866 4.322007 4.377313 2.348477 0.000000 4.194899 7.125454 2.321244 1.435038 3.836191 4.233022 4.963413 2.276126 1.524924 0.000000 6.257786 7.553894 2.442734 3.652666 4.987697 5.815216 5.613732 3.542126 1.517056 2.570494 0.000000 3.452406 6.802568 2.396451 2.416964 1.451326 2.457104 3.602836 1.539376 3.493835 3.575439 4.787829 0.000000 2.779683 4.562694 2.427835 2.448965 3.824107 4.689157 5.804139 1.539792 3.362047 3.105418 4.117980 2.529738 0.000000 7.385850 8.281926 3.014649 4.799162 5.396545 6.377923 5.671043 4.382333 2.548447 3.932934 1.531356 5.338957 4.996515 0.000000 1.765613 4.013092 3.749693 3.038143 4.589184 5.188320 6.700729 2.593444 4.527430 3.878877 5.321543 3.250524 1.401700 6.331387 0.000000 4.047967 4.015610 2.727848 3.585120 4.732418 5.789552 6.535599 2.535762 3.699459 3.837672 3.971311 3.494213 1.398287 4.596945 2.388948 0.000000 8.570220 8.730605 4.412856 6.122644 6.913794 7.901467 7.154072 5.724217 3.907443 5.115800 2.545355 6.769750 6.093350 1.529413 7.375323 5.452501 0.000000 2.683329 2.719689 4.858345 4.367129 5.909592 6.550172 8.032856 3.875324 5.636933 5.023962 6.184784 4.515388 2.443103 7.150188 1.393097 2.775907 8.004428 0.000000 4.545344 2.729831 4.110194 4.769742 6.021094 7.040598 7.891506 3.836483 4.987777 4.993330 5.054627 4.694702 2.442983 5.649776 2.781995 1.390385 6.251869 2.421839 0.000000 5.781325 9.058921 3.029382 3.724820 1.345871 2.210561 1.325175 3.272762 3.632406 4.332248 4.859610 2.519932 4.665108 4.918018 5.651696 5.300761 6.423974 6.930006 6.640759 0.000000 3.985636 1.761472 4.980887 5.064035 6.502562 7.347275 8.538015 4.340235 5.807633 5.475187 6.052112 5.093109 2.801254 6.839088 2.393474 2.388219 7.493021 1.388631 1.388398 7.336611 0.000000 5.927551 10.213442 4.488897 4.104450 2.094729 1.320616 1.362454 4.292889 4.690862 4.851493 6.099743 3.491536 5.744317 6.462849 6.394970 6.718646 7.975724 7.765706 8.035933 2.102099 8.476429 0.000000 5.782791 8.499969 2.063235 2.776070 3.353455 3.951686 3.607865 2.944512 1.095490 2.163564 2.162329 3.712162 4.218713 2.771461 5.358089 4.649715 4.201442 6.557773 5.984844 3.120734 6.803315 4.027707 0.000000 4.152556 6.431646 2.837655 2.087025 4.724491 5.183484 6.012272 2.722804 2.181971 1.096464 2.675842 4.193657 2.990104 4.162550 3.613111 3.541742 5.109388 4.537599 4.483047 5.284527 4.892398 5.900402 3.057413 0.000000 4.740297 8.069339 3.241853 2.052197 4.261276 4.354978 5.057097 3.191933 2.200955 1.088864 3.148787 4.284066 4.118616 4.488383 4.740061 4.920289 5.622148 5.898690 6.047835 4.700643 6.451373 4.812433 2.405206 1.789919 0.000000 5.968522 6.622749 2.672941 3.787110 5.438396 6.324544 6.388597 3.555561 2.137567 2.782775 1.096048 4.944606 3.700443 2.168899 4.826754 3.329617 2.784012 5.494970 4.223787 5.496265 5.221617 6.792083 3.056426 2.472276 3.540303 0.000000 6.798243 8.268449 3.369888 4.107050 5.668724 6.313819 6.097451 4.322804 2.124527 2.789828 1.097348 5.596900 4.938295 2.163286 6.018467 4.898700 2.784872 6.879788 5.912942 5.532655 6.815195 6.506796 2.509196 2.839535 3.014988 1.763346 0.000000 2.765983 6.699823 3.348061 2.722176 2.064670 2.554018 4.224316 2.179741 4.335807 4.085844 5.662005 1.086939 2.782998 6.345345 3.007820 3.941193 7.754392 4.244543 4.957434 3.332751 5.061585 3.793585 4.588511 4.613684 4.709074 5.731146 6.410378 0.000000 4.102766 6.608937 2.630214 3.338907 2.078183 3.269276 3.974898 2.145397 3.972581 4.334496 5.061242 1.090053 2.734948 5.359403 3.562622 3.323745 6.723755 4.627147 4.441158 2.741418 4.974574 4.136358 4.232429 4.854463 5.149738 5.149296 5.996126 1.773212 0.000000 7.835600 9.232163 3.373431 5.040543 5.275599 6.152483 5.127445 4.746454 2.772188 4.210813 2.155678 5.512713 5.626090 1.096622 6.963118 5.412221 2.161827 7.909780 6.565880 4.587402 7.718225 6.018013 2.544058 4.666424 4.571662 3.067487 2.503042 6.545895 5.592077 0.000000 7.130339 7.803026 2.671847 4.782375 5.017236 6.154160 5.455395 4.058003 2.778140 4.206782 2.155472 4.843136 4.581229 1.095348 5.967828 4.052841 2.160289 6.747055 5.106156 4.529014 6.363878 6.313268 3.075809 4.457363 4.933648 2.517145 3.063352 5.878087 4.665789 1.755928 0.000000 4.913079 4.867223 2.306273 3.821266 4.658466 5.835166 6.197246 2.694376 3.287521 3.846835 3.343232 3.634045 2.136384 3.689742 3.368388 1.081138 4.529119 3.857044 2.137667 4.952030 3.367770 6.589447 4.178575 3.683871 4.924398 2.793460 4.366496 4.330117 3.346025 4.527621 3.043211 0.000000 8.407581 7.965333 4.577785 6.250318 7.277338 8.319635 7.801610 5.771680 4.228291 5.274968 2.811019 6.914907 5.857745 2.178451 7.068189 5.034765 1.095363 7.522816 5.627669 6.942175 6.871311 8.549025 4.759772 5.057771 5.900742 2.603127 3.149995 7.841491 6.816408 3.079099 2.523155 4.163677 0.000000 9.401287 9.410848 5.069611 6.955677 7.396268 8.436311 7.448701 6.441505 4.721407 6.043771 3.499301 7.329394 6.844870 2.180532 8.172817 6.132229 1.094251 8.791551 6.907482 6.748965 8.213290 8.407737 4.878432 6.118378 6.552676 3.790810 3.788362 8.358934 7.164600 2.505444 2.504511 5.129050 1.768293 0.000000 9.017632 9.378123 5.023093 6.451564 7.460189 8.319511 7.575818 6.278607 4.224432 5.277976 2.810357 7.403439 6.712172 2.178798 7.932082 6.188952 1.095363 8.587682 6.987225 6.982058 8.149378 8.333173 4.432907 5.243497 5.599215 3.140537 2.602713 8.358042 7.486372 2.525538 3.077817 5.352750 1.768058 1.768432 0.000000 2.788558 2.861104 5.835993 5.063974 6.629487 7.120333 8.784215 4.745581 6.555607 5.786693 7.153272 5.265847 3.420112 8.183734 2.153567 3.857563 9.034325 1.081659 3.402644 7.741725 2.153507 8.387347 7.448741 5.280070 6.562161 6.465629 7.783192 4.809961 5.441269 8.926635 7.811893 4.938699 8.540498 9.845037 9.577210 0.000000 5.627538 2.879247 4.706478 5.672401 6.805040 7.907384 8.553530 4.689386 5.544161 5.739884 5.350608 5.537047 3.420344 5.734925 3.864391 2.153625 6.105575 3.403644 1.082403 7.277605 2.154336 8.827387 6.536936 5.197358 6.799282 4.459004 6.215440 5.897248 5.158594 6.719999 5.148358 2.469586 5.358333 6.665600 6.891053 4.298633 0.000000 6.229118 8.849801 2.813510 4.146239 2.131194 3.236172 2.154437 3.411689 3.572368 4.573546 4.546036 2.842385 4.647602 4.322297 5.794143 4.999429 5.767126 6.970141 6.313399 1.078005 7.172743 3.159700 3.161270 5.423556 5.089993 5.155062 5.333831 3.811673 2.706799 4.033369 3.777065 4.471246 6.275164 5.978335 6.435215 7.869223 6.814450 0.000000 6.570660 11.129093 5.476522 4.858151 3.135850 2.101124 2.155290 5.238242 5.521977 5.552716 6.918563 4.479730 6.678937 7.320900 7.230313 7.714929 8.809613 8.607904 9.022284 3.144182 9.398946 1.079490 4.789409 6.609849 5.331033 7.653282 7.206218 4.645111 5.170386 6.799459 7.259640 7.617860 9.431116 9.246196 9.080503 9.159714 9.841903 4.173492 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3084221 0.1635198 0.1208063 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= 1.94D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.68D-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 -1817.27211602148 -1817.27211602 1 1.811344171644e+03 -8.551396269492e+03 2.785012825250e+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. PT1447.400S Thu Sep 9 02:13:29 2021 GINC-COPERNICIO PAULAPLA 09-Sep-2021 0 Wavefunction propiconazole_RR CONF133 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.272116 RMSD=4.586e-09 Dipole=-1.7854662,-1.1868703,0.1381628 Quadrupole=6.7703658,-14.0188161,7.2484502,-3.9379529,3.495571,-7.034611 PG=C01 [X(C15H17Cl2N3O2)] 0 2.6975098225 -0.7518270469 -1.5221074508 0 0.5944337021 -5.5105004988 -0.1362169724 0 -1.0367819817 0.9419128387 0.5519341715 0 0.3513749543 1.179896172 -1.2241484849 0 1.2042333641 2.6031984331 1.0974905333 0 1.9775743572 3.4324910918 0.3458974409 0 0.5033947437 4.6228995009 1.5744977869 0 0.2417695823 0.5781381808 0.049393681 0 -1.8195357829 1.5541974529 -0.5106706214 0 -0.9827356676 1.2486225907 -1.7483230212 0 -3.2288268445 0.9928071909 -0.5247738227 0 1.3082643377 1.1592222411 0.9952318955 0 0.3647051071 -0.9549676038 -0.0243119955 0 -4.0228019545 1.3080661887 0.7461580902 0 1.4046895798 -1.6191490815 -0.6891855078 0 -0.5918193331 -1.7486304505 0.616287131 0 -5.4423235509 0.740199892 0.7062639006 0 1.4818742162 -3.0094711644 -0.731206044 0 -0.5398674158 -3.1378955052 0.5959610803 0 0.3300415172 3.3315522893 1.816279917 0 0.5021632413 -3.7521763505 -0.0855659074 0 1.5210477764 4.6289290554 0.6686137214 0 -1.8345914466 2.6329262789 -0.3203681172 0 -1.2644976048 0.2902953547 -2.2004878274 0 -1.0092922346 2.0365275433 -2.4994057115 0 -3.173831033 -0.0912247284 -0.6769927343 0 -3.745384023 1.4136970104 -1.3966645116 0 2.3098067668 0.9183044891 0.648377865 0 1.1590152655 0.7238204343 1.9833442823 0 -4.0629370008 2.3952644053 0.8838850795 0 -3.4885444863 0.9048012054 1.6131832847 0 -1.401135723 -1.2583574922 1.139259252 0 -5.4283139209 -0.3497531433 0.5984435418 0 -5.9919913297 0.9772409978 1.6222671128 0 -6.0079747931 1.1496338881 -0.1376692727 0 2.2907879432 -3.4978581222 -1.2576314968 0 -1.2971887458 -3.7254239408 1.0988246928 0 -0.3919228148 2.8856597094 2.4811418139 0 1.9364853958 5.5307946694 0.2451167241 Gaussian 16 9-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 CONF133 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 2137.8185446173 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 -0.0461599544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384106 0.000000 4.595143 6.690893 0.000000 3.053634 6.782631 2.266735 0.000000 4.510916 8.229581 2.842473 2.853623 0.000000 4.638563 9.062153 3.915581 3.191199 1.360395 0.000000 6.579574 10.277190 4.119156 4.439572 2.190412 2.258260 0.000000 3.204541 6.101667 1.421117 1.412811 2.475018 3.353843 4.330645 0.000000 5.171504 7.475120 1.454897 2.315600 3.581866 4.322007 4.377313 2.348477 0.000000 4.194899 7.125454 2.321244 1.435038 3.836191 4.233022 4.963413 2.276126 1.524924 0.000000 6.257786 7.553894 2.442734 3.652666 4.987697 5.815216 5.613732 3.542126 1.517056 2.570494 0.000000 3.452406 6.802568 2.396451 2.416964 1.451326 2.457104 3.602836 1.539376 3.493835 3.575439 4.787829 0.000000 2.779683 4.562694 2.427835 2.448965 3.824107 4.689157 5.804139 1.539792 3.362047 3.105418 4.117980 2.529738 0.000000 7.385850 8.281926 3.014649 4.799162 5.396545 6.377923 5.671043 4.382333 2.548447 3.932934 1.531356 5.338957 4.996515 0.000000 1.765613 4.013092 3.749693 3.038143 4.589184 5.188320 6.700729 2.593444 4.527430 3.878877 5.321543 3.250524 1.401700 6.331387 0.000000 4.047967 4.015610 2.727848 3.585120 4.732418 5.789552 6.535599 2.535762 3.699459 3.837672 3.971311 3.494213 1.398287 4.596945 2.388948 0.000000 8.570220 8.730605 4.412856 6.122644 6.913794 7.901467 7.154072 5.724217 3.907443 5.115800 2.545355 6.769750 6.093350 1.529413 7.375323 5.452501 0.000000 2.683329 2.719689 4.858345 4.367129 5.909592 6.550172 8.032856 3.875324 5.636933 5.023962 6.184784 4.515388 2.443103 7.150188 1.393097 2.775907 8.004428 0.000000 4.545344 2.729831 4.110194 4.769742 6.021094 7.040598 7.891506 3.836483 4.987777 4.993330 5.054627 4.694702 2.442983 5.649776 2.781995 1.390385 6.251869 2.421839 0.000000 5.781325 9.058921 3.029382 3.724820 1.345871 2.210561 1.325175 3.272762 3.632406 4.332248 4.859610 2.519932 4.665108 4.918018 5.651696 5.300761 6.423974 6.930006 6.640759 0.000000 3.985636 1.761472 4.980887 5.064035 6.502562 7.347275 8.538015 4.340235 5.807633 5.475187 6.052112 5.093109 2.801254 6.839088 2.393474 2.388219 7.493021 1.388631 1.388398 7.336611 0.000000 5.927551 10.213442 4.488897 4.104450 2.094729 1.320616 1.362454 4.292889 4.690862 4.851493 6.099743 3.491536 5.744317 6.462849 6.394970 6.718646 7.975724 7.765706 8.035933 2.102099 8.476429 0.000000 5.782791 8.499969 2.063235 2.776070 3.353455 3.951686 3.607865 2.944512 1.095490 2.163564 2.162329 3.712162 4.218713 2.771461 5.358089 4.649715 4.201442 6.557773 5.984844 3.120734 6.803315 4.027707 0.000000 4.152556 6.431646 2.837655 2.087025 4.724491 5.183484 6.012272 2.722804 2.181971 1.096464 2.675842 4.193657 2.990104 4.162550 3.613111 3.541742 5.109388 4.537599 4.483047 5.284527 4.892398 5.900402 3.057413 0.000000 4.740297 8.069339 3.241853 2.052197 4.261276 4.354978 5.057097 3.191933 2.200955 1.088864 3.148787 4.284066 4.118616 4.488383 4.740061 4.920289 5.622148 5.898690 6.047835 4.700643 6.451373 4.812433 2.405206 1.789919 0.000000 5.968522 6.622749 2.672941 3.787110 5.438396 6.324544 6.388597 3.555561 2.137567 2.782775 1.096048 4.944606 3.700443 2.168899 4.826754 3.329617 2.784012 5.494970 4.223787 5.496265 5.221617 6.792083 3.056426 2.472276 3.540303 0.000000 6.798243 8.268449 3.369888 4.107050 5.668724 6.313819 6.097451 4.322804 2.124527 2.789828 1.097348 5.596900 4.938295 2.163286 6.018467 4.898700 2.784872 6.879788 5.912942 5.532655 6.815195 6.506796 2.509196 2.839535 3.014988 1.763346 0.000000 2.765983 6.699823 3.348061 2.722176 2.064670 2.554018 4.224316 2.179741 4.335807 4.085844 5.662005 1.086939 2.782998 6.345345 3.007820 3.941193 7.754392 4.244543 4.957434 3.332751 5.061585 3.793585 4.588511 4.613684 4.709074 5.731146 6.410378 0.000000 4.102766 6.608937 2.630214 3.338907 2.078183 3.269276 3.974898 2.145397 3.972581 4.334496 5.061242 1.090053 2.734948 5.359403 3.562622 3.323745 6.723755 4.627147 4.441158 2.741418 4.974574 4.136358 4.232429 4.854463 5.149738 5.149296 5.996126 1.773212 0.000000 7.835600 9.232163 3.373431 5.040543 5.275599 6.152483 5.127445 4.746454 2.772188 4.210813 2.155678 5.512713 5.626090 1.096622 6.963118 5.412221 2.161827 7.909780 6.565880 4.587402 7.718225 6.018013 2.544058 4.666424 4.571662 3.067487 2.503042 6.545895 5.592077 0.000000 7.130339 7.803026 2.671847 4.782375 5.017236 6.154160 5.455395 4.058003 2.778140 4.206782 2.155472 4.843136 4.581229 1.095348 5.967828 4.052841 2.160289 6.747055 5.106156 4.529014 6.363878 6.313268 3.075809 4.457363 4.933648 2.517145 3.063352 5.878087 4.665789 1.755928 0.000000 4.913079 4.867223 2.306273 3.821266 4.658466 5.835166 6.197246 2.694376 3.287521 3.846835 3.343232 3.634045 2.136384 3.689742 3.368388 1.081138 4.529119 3.857044 2.137667 4.952030 3.367770 6.589447 4.178575 3.683871 4.924398 2.793460 4.366496 4.330117 3.346025 4.527621 3.043211 0.000000 8.407581 7.965333 4.577785 6.250318 7.277338 8.319635 7.801610 5.771680 4.228291 5.274968 2.811019 6.914907 5.857745 2.178451 7.068189 5.034765 1.095363 7.522816 5.627669 6.942175 6.871311 8.549025 4.759772 5.057771 5.900742 2.603127 3.149995 7.841491 6.816408 3.079099 2.523155 4.163677 0.000000 9.401287 9.410848 5.069611 6.955677 7.396268 8.436311 7.448701 6.441505 4.721407 6.043771 3.499301 7.329394 6.844870 2.180532 8.172817 6.132229 1.094251 8.791551 6.907482 6.748965 8.213290 8.407737 4.878432 6.118378 6.552676 3.790810 3.788362 8.358934 7.164600 2.505444 2.504511 5.129050 1.768293 0.000000 9.017632 9.378123 5.023093 6.451564 7.460189 8.319511 7.575818 6.278607 4.224432 5.277976 2.810357 7.403439 6.712172 2.178798 7.932082 6.188952 1.095363 8.587682 6.987225 6.982058 8.149378 8.333173 4.432907 5.243497 5.599215 3.140537 2.602713 8.358042 7.486372 2.525538 3.077817 5.352750 1.768058 1.768432 0.000000 2.788558 2.861104 5.835993 5.063974 6.629487 7.120333 8.784215 4.745581 6.555607 5.786693 7.153272 5.265847 3.420112 8.183734 2.153567 3.857563 9.034325 1.081659 3.402644 7.741725 2.153507 8.387347 7.448741 5.280070 6.562161 6.465629 7.783192 4.809961 5.441269 8.926635 7.811893 4.938699 8.540498 9.845037 9.577210 0.000000 5.627538 2.879247 4.706478 5.672401 6.805040 7.907384 8.553530 4.689386 5.544161 5.739884 5.350608 5.537047 3.420344 5.734925 3.864391 2.153625 6.105575 3.403644 1.082403 7.277605 2.154336 8.827387 6.536936 5.197358 6.799282 4.459004 6.215440 5.897248 5.158594 6.719999 5.148358 2.469586 5.358333 6.665600 6.891053 4.298633 0.000000 6.229118 8.849801 2.813510 4.146239 2.131194 3.236172 2.154437 3.411689 3.572368 4.573546 4.546036 2.842385 4.647602 4.322297 5.794143 4.999429 5.767126 6.970141 6.313399 1.078005 7.172743 3.159700 3.161270 5.423556 5.089993 5.155062 5.333831 3.811673 2.706799 4.033369 3.777065 4.471246 6.275164 5.978335 6.435215 7.869223 6.814450 0.000000 6.570660 11.129093 5.476522 4.858151 3.135850 2.101124 2.155290 5.238242 5.521977 5.552716 6.918563 4.479730 6.678937 7.320900 7.230313 7.714929 8.809613 8.607904 9.022284 3.144182 9.398946 1.079490 4.789409 6.609849 5.331033 7.653282 7.206218 4.645111 5.170386 6.799459 7.259640 7.617860 9.431116 9.246196 9.080503 9.159714 9.841903 4.173492 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3084221 0.1635198 0.1208063 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= 1.94D-06 NBF= 602 NBsUse= 599 1.00D-06 EigRej= 6.68D-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 -1817.27211602148 -1817.27211602 1 1.811344171644e+03 -8.551396269492e+03 2.785012825250e+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 5.0105 247.45 0.0041 0.000 88 90 -0.41226 88 91 0.12373 89 90 0.18691 89 91 0.51577 -1817.08798389 2 Singlet-A 5.4827 226.14 0.1617 0.000 86 90 -0.10721 87 90 0.14802 88 91 0.26313 89 90 0.58916 89 91 -0.18153 3 Singlet-A 5.5804 222.18 0.0055 0.000 85 90 -0.16104 86 90 -0.36329 87 90 0.51923 88 90 -0.16333 88 91 -0.15222 89 90 -0.10825 4 Singlet-A 5.6935 217.76 0.0351 0.000 85 91 -0.14845 86 91 -0.35956 87 91 0.53869 88 91 -0.16480 89 90 0.10109 5 Singlet-A 5.7922 214.05 0.0066 0.000 85 90 -0.14111 86 90 0.24358 87 90 0.13284 89 92 0.47219 89 93 0.38688 6 Singlet-A 5.7966 213.89 0.0033 0.000 85 90 -0.27599 86 90 0.46058 87 90 0.27869 88 90 0.12823 89 92 -0.24754 89 93 -0.20690 7 Singlet-A 5.9257 209.23 0.0246 0.000 85 91 -0.21753 86 91 0.51580 87 91 0.32027 88 90 0.10878 88 91 0.17884 89 91 0.12860 8 Singlet-A 5.9520 208.31 0.2287 0.000 85 90 0.51320 87 90 0.24743 87 91 -0.14890 88 90 0.23992 88 91 -0.19669 89 91 0.17646 9 Singlet-A 6.0348 205.45 0.1497 0.000 85 91 0.39078 86 90 -0.13094 86 91 -0.14560 88 90 0.27627 88 91 0.30373 88 92 0.15850 89 90 -0.13961 89 91 0.22930 10 Singlet-A 6.0552 204.76 0.0349 0.000 85 91 -0.13210 88 92 0.48772 88 93 0.41820 PT57052.700S Thu Sep 9 03:14:32 2021 GINC-COPERNICIO PAULAPLA 09-Sep-2021 0 Electronic spectrum propiconazole_RR CONF133 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.272116 RMSD=4.545e-09 PG=C01 [X(C15H17Cl2N3O2)] 0 2.6975098225 -0.7518270469 -1.5221074508 0 0.5944337021 -5.5105004988 -0.1362169724 0 -1.0367819817 0.9419128387 0.5519341715 0 0.3513749543 1.179896172 -1.2241484849 0 1.2042333641 2.6031984331 1.0974905333 0 1.9775743572 3.4324910918 0.3458974409 0 0.5033947437 4.6228995009 1.5744977869 0 0.2417695823 0.5781381808 0.049393681 0 -1.8195357829 1.5541974529 -0.5106706214 0 -0.9827356676 1.2486225907 -1.7483230212 0 -3.2288268445 0.9928071909 -0.5247738227 0 1.3082643377 1.1592222411 0.9952318955 0 0.3647051071 -0.9549676038 -0.0243119955 0 -4.0228019545 1.3080661887 0.7461580902 0 1.4046895798 -1.6191490815 -0.6891855078 0 -0.5918193331 -1.7486304505 0.616287131 0 -5.4423235509 0.740199892 0.7062639006 0 1.4818742162 -3.0094711644 -0.731206044 0 -0.5398674158 -3.1378955052 0.5959610803 0 0.3300415172 3.3315522893 1.816279917 0 0.5021632413 -3.7521763505 -0.0855659074 0 1.5210477764 4.6289290554 0.6686137214 0 -1.8345914466 2.6329262789 -0.3203681172 0 -1.2644976048 0.2902953547 -2.2004878274 0 -1.0092922346 2.0365275433 -2.4994057115 0 -3.173831033 -0.0912247284 -0.6769927343 0 -3.745384023 1.4136970104 -1.3966645116 0 2.3098067668 0.9183044891 0.648377865 0 1.1590152655 0.7238204343 1.9833442823 0 -4.0629370008 2.3952644053 0.8838850795 0 -3.4885444863 0.9048012054 1.6131832847 0 -1.401135723 -1.2583574922 1.139259252 0 -5.4283139209 -0.3497531433 0.5984435418 0 -5.9919913297 0.9772409978 1.6222671128 0 -6.0079747931 1.1496338881 -0.1376692727 0 2.2907879432 -3.4978581222 -1.2576314968 0 -1.2971887458 -3.7254239408 1.0988246928 0 -0.3919228148 2.8856597094 2.4811418139 0 1.9364853958 5.5307946694 0.2451167241 Gaussian 16 9-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 CONF133 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 2137.8185446173 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 -0.0461599544 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.384106 0.000000 4.595143 6.690893 0.000000 3.053634 6.782631 2.266735 0.000000 4.510916 8.229581 2.842473 2.853623 0.000000 4.638563 9.062153 3.915581 3.191199 1.360395 0.000000 6.579574 10.277190 4.119156 4.439572 2.190412 2.258260 0.000000 3.204541 6.101667 1.421117 1.412811 2.475018 3.353843 4.330645 0.000000 5.171504 7.475120 1.454897 2.315600 3.581866 4.322007 4.377313 2.348477 0.000000 4.194899 7.125454 2.321244 1.435038 3.836191 4.233022 4.963413 2.276126 1.524924 0.000000 6.257786 7.553894 2.442734 3.652666 4.987697 5.815216 5.613732 3.542126 1.517056 2.570494 0.000000 3.452406 6.802568 2.396451 2.416964 1.451326 2.457104 3.602836 1.539376 3.493835 3.575439 4.787829 0.000000 2.779683 4.562694 2.427835 2.448965 3.824107 4.689157 5.804139 1.539792 3.362047 3.105418 4.117980 2.529738 0.000000 7.385850 8.281926 3.014649 4.799162 5.396545 6.377923 5.671043 4.382333 2.548447 3.932934 1.531356 5.338957 4.996515 0.000000 1.765613 4.013092 3.749693 3.038143 4.589184 5.188320 6.700729 2.593444 4.527430 3.878877 5.321543 3.250524 1.401700 6.331387 0.000000 4.047967 4.015610 2.727848 3.585120 4.732418 5.789552 6.535599 2.535762 3.699459 3.837672 3.971311 3.494213 1.398287 4.596945 2.388948 0.000000 8.570220 8.730605 4.412856 6.122644 6.913794 7.901467 7.154072 5.724217 3.907443 5.115800 2.545355 6.769750 6.093350 1.529413 7.375323 5.452501 0.000000 2.683329 2.719689 4.858345 4.367129 5.909592 6.550172 8.032856 3.875324 5.636933 5.023962 6.184784 4.515388 2.443103 7.150188 1.393097 2.775907 8.004428 0.000000 4.545344 2.729831 4.110194 4.769742 6.021094 7.040598 7.891506 3.836483 4.987777 4.993330 5.054627 4.694702 2.442983 5.649776 2.781995 1.390385 6.251869 2.421839 0.000000 5.781325 9.058921 3.029382 3.724820 1.345871 2.210561 1.325175 3.272762 3.632406 4.332248 4.859610 2.519932 4.665108 4.918018 5.651696 5.300761 6.423974 6.930006 6.640759 0.000000 3.985636 1.761472 4.980887 5.064035 6.502562 7.347275 8.538015 4.340235 5.807633 5.475187 6.052112 5.093109 2.801254 6.839088 2.393474 2.388219 7.493021 1.388631 1.388398 7.336611 0.000000 5.927551 10.213442 4.488897 4.104450 2.094729 1.320616 1.362454 4.292889 4.690862 4.851493 6.099743 3.491536 5.744317 6.462849 6.394970 6.718646 7.975724 7.765706 8.035933 2.102099 8.476429 0.000000 5.782791 8.499969 2.063235 2.776070 3.353455 3.951686 3.607865 2.944512 1.095490 2.163564 2.162329 3.712162 4.218713 2.771461 5.358089 4.649715 4.201442 6.557773 5.984844 3.120734 6.803315 4.027707 0.000000 4.152556 6.431646 2.837655 2.087025 4.724491 5.183484 6.012272 2.722804 2.181971 1.096464 2.675842 4.193657 2.990104 4.162550 3.613111 3.541742 5.109388 4.537599 4.483047 5.284527 4.892398 5.900402 3.057413 0.000000 4.740297 8.069339 3.241853 2.052197 4.261276 4.354978 5.057097 3.191933 2.200955 1.088864 3.148787 4.284066 4.118616 4.488383 4.740061 4.920289 5.622148 5.898690 6.047835 4.700643 6.451373 4.812433 2.405206 1.789919 0.000000 5.968522 6.622749 2.672941 3.787110 5.438396 6.324544 6.388597 3.555561 2.137567 2.782775 1.096048 4.944606 3.700443 2.168899 4.826754 3.329617 2.784012 5.494970 4.223787 5.496265 5.221617 6.792083 3.056426 2.472276 3.540303 0.000000 6.798243 8.268449 3.369888 4.107050 5.668724 6.313819 6.097451 4.322804 2.124527 2.789828 1.097348 5.596900 4.938295 2.163286 6.018467 4.898700 2.784872 6.879788 5.912942 5.532655 6.815195 6.506796 2.509196 2.839535 3.014988 1.763346 0.000000 2.765983 6.699823 3.348061 2.722176 2.064670 2.554018 4.224316 2.179741 4.335807 4.085844 5.662005 1.086939 2.782998 6.345345 3.007820 3.941193 7.754392 4.244543 4.957434 3.332751 5.061585 3.793585 4.588511 4.613684 4.709074 5.731146 6.410378 0.000000 4.102766 6.608937 2.630214 3.338907 2.078183 3.269276 3.974898 2.145397 3.972581 4.334496 5.061242 1.090053 2.734948 5.359403 3.562622 3.323745 6.723755 4.627147 4.441158 2.741418 4.974574 4.136358 4.232429 4.854463 5.149738 5.149296 5.996126 1.773212 0.000000 7.835600 9.232163 3.373431 5.040543 5.275599 6.152483 5.127445 4.746454 2.772188 4.210813 2.155678 5.512713 5.626090 1.096622 6.963118 5.412221 2.161827 7.909780 6.565880 4.587402 7.718225 6.018013 2.544058 4.666424 4.571662 3.067487 2.503042 6.545895 5.592077 0.000000 7.130339 7.803026 2.671847 4.782375 5.017236 6.154160 5.455395 4.058003 2.778140 4.206782 2.155472 4.843136 4.581229 1.095348 5.967828 4.052841 2.160289 6.747055 5.106156 4.529014 6.363878 6.313268 3.075809 4.457363 4.933648 2.517145 3.063352 5.878087 4.665789 1.755928 0.000000 4.913079 4.867223 2.306273 3.821266 4.658466 5.835166 6.197246 2.694376 3.287521 3.846835 3.343232 3.634045 2.136384 3.689742 3.368388 1.081138 4.529119 3.857044 2.137667 4.952030 3.367770 6.589447 4.178575 3.683871 4.924398 2.793460 4.366496 4.330117 3.346025 4.527621 3.043211 0.000000 8.407581 7.965333 4.577785 6.250318 7.277338 8.319635 7.801610 5.771680 4.228291 5.274968 2.811019 6.914907 5.857745 2.178451 7.068189 5.034765 1.095363 7.522816 5.627669 6.942175 6.871311 8.549025 4.759772 5.057771 5.900742 2.603127 3.149995 7.841491 6.816408 3.079099 2.523155 4.163677 0.000000 9.401287 9.410848 5.069611 6.955677 7.396268 8.436311 7.448701 6.441505 4.721407 6.043771 3.499301 7.329394 6.844870 2.180532 8.172817 6.132229 1.094251 8.791551 6.907482 6.748965 8.213290 8.407737 4.878432 6.118378 6.552676 3.790810 3.788362 8.358934 7.164600 2.505444 2.504511 5.129050 1.768293 0.000000 9.017632 9.378123 5.023093 6.451564 7.460189 8.319511 7.575818 6.278607 4.224432 5.277976 2.810357 7.403439 6.712172 2.178798 7.932082 6.188952 1.095363 8.587682 6.987225 6.982058 8.149378 8.333173 4.432907 5.243497 5.599215 3.140537 2.602713 8.358042 7.486372 2.525538 3.077817 5.352750 1.768058 1.768432 0.000000 2.788558 2.861104 5.835993 5.063974 6.629487 7.120333 8.784215 4.745581 6.555607 5.786693 7.153272 5.265847 3.420112 8.183734 2.153567 3.857563 9.034325 1.081659 3.402644 7.741725 2.153507 8.387347 7.448741 5.280070 6.562161 6.465629 7.783192 4.809961 5.441269 8.926635 7.811893 4.938699 8.540498 9.845037 9.577210 0.000000 5.627538 2.879247 4.706478 5.672401 6.805040 7.907384 8.553530 4.689386 5.544161 5.739884 5.350608 5.537047 3.420344 5.734925 3.864391 2.153625 6.105575 3.403644 1.082403 7.277605 2.154336 8.827387 6.536936 5.197358 6.799282 4.459004 6.215440 5.897248 5.158594 6.719999 5.148358 2.469586 5.358333 6.665600 6.891053 4.298633 0.000000 6.229118 8.849801 2.813510 4.146239 2.131194 3.236172 2.154437 3.411689 3.572368 4.573546 4.546036 2.842385 4.647602 4.322297 5.794143 4.999429 5.767126 6.970141 6.313399 1.078005 7.172743 3.159700 3.161270 5.423556 5.089993 5.155062 5.333831 3.811673 2.706799 4.033369 3.777065 4.471246 6.275164 5.978335 6.435215 7.869223 6.814450 0.000000 6.570660 11.129093 5.476522 4.858151 3.135850 2.101124 2.155290 5.238242 5.521977 5.552716 6.918563 4.479730 6.678937 7.320900 7.230313 7.714929 8.809613 8.607904 9.022284 3.144182 9.398946 1.079490 4.789409 6.609849 5.331033 7.653282 7.206218 4.645111 5.170386 6.799459 7.259640 7.617860 9.431116 9.246196 9.080503 9.159714 9.841903 4.173492 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3084221 0.1635198 0.1208063 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= 1.03D-06 NBF= 1027 NBsUse= 1024 1.00D-06 EigRej= 4.31D-07 NBFU= 1024 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= 1131 1131 1131 1131 1131 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -1817.27665986321 -1817.34246973788 -0.065809874673 -1817.34238217379 0.000087564086 -1817.34293556615 -0.000553392359 -1817.34297186965 -0.000036303503 -1817.34297608177 -0.000004212120 -1817.34297657056 -0.000000488786 -1817.34297660467 -0.000000034109 -1817.34297661035 -0.000000005682 -1817.34297661047 -0.000000000121 -1817.34297661048 -0.000000000005 -1817.34297661038 0.000000000099 -1817.34297661 12 1.811023396035e+03 -8.551514374184e+03 2.785380844962e+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. PT50963.600S Thu Sep 9 04:09:08 2021 GINC-COPERNICIO PAULAPLA 09-Sep-2021 0 Single Point propiconazole_RR CONF133 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1817.3429766 RMSD=6.257e-09 Dipole=-1.7494599,-1.1534055,0.1519388 Quadrupole=6.6281778,-13.9935009,7.3653232,-3.8502497,3.4099357,-6.876628 PG=C01 [X(C15H17Cl2N3O2)] 0 2.6975098225 -0.7518270469 -1.5221074508 0 0.5944337021 -5.5105004988 -0.1362169724 0 -1.0367819817 0.9419128387 0.5519341715 0 0.3513749543 1.179896172 -1.2241484849 0 1.2042333641 2.6031984331 1.0974905333 0 1.9775743572 3.4324910918 0.3458974409 0 0.5033947437 4.6228995009 1.5744977869 0 0.2417695823 0.5781381808 0.049393681 0 -1.8195357829 1.5541974529 -0.5106706214 0 -0.9827356676 1.2486225907 -1.7483230212 0 -3.2288268445 0.9928071909 -0.5247738227 0 1.3082643377 1.1592222411 0.9952318955 0 0.3647051071 -0.9549676038 -0.0243119955 0 -4.0228019545 1.3080661887 0.7461580902 0 1.4046895798 -1.6191490815 -0.6891855078 0 -0.5918193331 -1.7486304505 0.616287131 0 -5.4423235509 0.740199892 0.7062639006 0 1.4818742162 -3.0094711644 -0.731206044 0 -0.5398674158 -3.1378955052 0.5959610803 0 0.3300415172 3.3315522893 1.816279917 0 0.5021632413 -3.7521763505 -0.0855659074 0 1.5210477764 4.6289290554 0.6686137214 0 -1.8345914466 2.6329262789 -0.3203681172 0 -1.2644976048 0.2902953547 -2.2004878274 0 -1.0092922346 2.0365275433 -2.4994057115 0 -3.173831033 -0.0912247284 -0.6769927343 0 -3.745384023 1.4136970104 -1.3966645116 0 2.3098067668 0.9183044891 0.648377865 0 1.1590152655 0.7238204343 1.9833442823 0 -4.0629370008 2.3952644053 0.8838850795 0 -3.4885444863 0.9048012054 1.6131832847 0 -1.401135723 -1.2583574922 1.139259252 0 -5.4283139209 -0.3497531433 0.5984435418 0 -5.9919913297 0.9772409978 1.6222671128 0 -6.0079747931 1.1496338881 -0.1376692727 0 2.2907879432 -3.4978581222 -1.2576314968 0 -1.2971887458 -3.7254239408 1.0988246928 0 -0.3919228148 2.8856597094 2.4811418139 0 1.9364853958 5.5307946694 0.2451167241