Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization penconazole CONF2 octanol EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 74 74 502 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H15Cl2N3)] C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 269.06519999999983 0 1 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589403/Gau-31229.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589403/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF2/opt-b3 #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 penconazole CONF2 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7363 1.7295 1.3349 1.4435 1.3346 1.3088 1.3112 1.3463 1.5299 1.5391 1.5099 1.0932 1.5236 1.0922 1.094 1.0895 1.0896 1.394 1.3937 1.5212 1.094 1.0928 1.3871 1.3839 1.082 1.0917 1.0918 1.0908 1.383 1.081 1.384 1.081 1.0788 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 122.0966 109.6793 128.0871 102.7623 102.5592 112.8696 114.3799 106.4198 109.4297 104.621 108.5279 113.4179 111.6067 107.2472 109.8692 108.9254 105.3926 113.7109 108.3801 107.1595 110.1084 109.9588 107.2844 122.5287 120.975 116.3891 112.235 109.3511 110.1864 109.6043 109.2183 106.056 120.4994 116.8689 122.6298 122.554 119.4547 117.991 111.491 111.324 111.3894 107.4935 107.5026 107.4254 118.6504 120.5082 120.8413 118.8602 120.1942 120.9455 110.1928 122.9997 126.8051 119.2261 119.8606 120.9132 114.8052 121.7958 123.3971 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 176.2946 0.2295 -79.4112 43.3822 158.8669 95.8797 -141.3269 -25.8422 -0.3663 -179.8357 -176.1305 4.4002 -0.025 179.4872 0.3231 179.7673 -0.1859 -179.6893 172.8408 -62.4149 52.5393 -61.1772 63.567 178.5212 58.6419 -176.6138 -61.6596 71.535 -50.3045 -168.3114 -57.062 -178.9015 63.0917 -173.182 64.9785 -53.0284 147.2542 -36.6485 -84.9891 91.1083 28.6213 -155.2814 -176.4993 -54.6457 61.5502 57.8242 179.6778 -64.1263 -57.1538 64.6998 -179.1043 -2.4918 176.9831 -178.7567 0.7182 -176.8075 3.3639 -0.4804 179.691 61.2555 -58.7775 -178.6554 -60.4536 179.5133 59.6355 -176.2441 63.7229 -56.1549 178.9765 -0.9061 -0.5163 179.601 0.0501 179.9714 179.881 -0.1977 -179.8061 0.0462 0.0761 179.9285 -179.9702 0.1784 0.1091 -179.7423 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 520 A 502 A 802 520 1570.7158226991 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 1.32D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.26D-07 NBFU= 500 Berny optimization. local minimum Step number 15 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00188 0.00322 0.00400 0.00468 0.00535 0.00666 0.01556 0.01826 0.02171 0.02241 0.02243 0.02271 0.02286 0.02296 0.02302 0.02308 0.02641 0.02660 0.03423 0.03627 0.04399 0.04615 0.04886 0.04921 0.04997 0.05295 0.05457 0.05550 0.05590 0.05919 0.07055 0.08350 0.08580 0.09825 0.12172 0.12401 0.13062 0.15496 0.15920 0.15977 0.15999 0.16002 0.16008 0.16053 0.16081 0.17039 0.18276 0.19846 0.21950 0.22003 0.22425 0.22965 0.23391 0.24171 0.24887 0.25018 0.25345 0.26617 0.27292 0.29252 0.29962 0.30367 0.31696 0.32251 0.33174 0.33979 0.34353 0.34383 0.34462 0.34592 0.34614 0.34744 0.34856 0.34884 0.34946 0.35786 0.35853 0.35891 0.36112 0.36164 0.37087 0.40459 0.43841 0.44622 0.47469 0.47990 0.48491 0.49333 0.50737 0.52110 0.54951 0.59536 0.63604 -4.39710481e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34650 3.33239 2.56997 2.75753 2.54147 2.49913 2.50650 2.57160 2.90692 2.92676 2.87275 2.06591 2.89488 2.06622 2.07093 2.06096 2.06086 2.64723 2.64815 2.89102 2.07291 2.06978 2.63173 2.62742 2.04572 2.06991 2.07000 2.06808 2.62332 2.04379 2.62509 2.04544 2.03860 2.04013 2.13136 1.90969 2.24037 1.79467 1.79487 1.96432 1.99862 1.86262 1.91899 1.82156 1.88647 1.98161 1.93495 1.87418 1.91861 1.90364 1.84502 1.98884 1.87729 1.86202 1.91850 1.92398 1.88980 2.14138 2.11279 2.02749 1.96106 1.90434 1.91618 1.91483 1.90909 1.85535 2.10674 2.03053 2.14589 2.14042 2.07963 2.06313 1.94101 1.93800 1.94369 1.87795 1.88044 1.87986 2.06407 2.10734 2.11177 2.07076 2.10443 2.10799 1.92552 2.14219 2.21548 2.07613 2.08939 2.11767 2.00002 2.12686 2.15629 3.08849 0.00583 -1.42442 0.70693 2.73140 1.64627 -2.50556 -0.48109 -0.00662 3.13514 -3.08455 0.05721 -0.00331 3.13201 0.00426 -3.13751 -0.00048 -3.13568 2.99278 -1.12051 0.88703 -1.08190 1.08800 3.09554 1.00472 -3.10857 -1.10103 1.21781 -0.89069 -2.97258 -1.03276 -3.14125 1.06004 -3.05239 1.12230 -0.95959 2.56597 -0.63721 -1.48549 1.59452 0.49275 -2.71044 -3.11187 -0.98422 1.04264 0.99260 3.12025 -1.13608 -1.02281 1.10484 3.13170 -0.03766 3.09642 -3.12047 0.01361 -3.09309 0.04615 -0.00925 3.13000 1.03776 -1.05291 3.13540 -1.08391 3.10861 1.01373 -3.11272 1.07980 -1.01508 3.12490 -0.01458 -0.00950 3.13422 0.00101 3.13916 -3.13826 -0.00010 -3.13986 0.00042 -0.00039 3.13989 -3.13926 0.00365 0.00577 -3.13450 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00007 0.00002 -0.00010 -0.00024 -0.00022 -0.00021 -0.00003 -0.00015 0.00007 -0.00017 -0.00021 -0.00002 -0.00002 0.00001 0.00006 0.00007 0.00008 -0.00029 0.00019 -0.00008 0.00002 0.00006 0.00017 -0.00003 0.00006 0.00002 0.00001 0.00002 0.00003 -0.00004 0.00009 -0.00001 0.00002 0.00004 -0.00023 0.00004 0.00022 -0.00006 -0.00009 0.00053 -0.00084 -0.00002 0.00034 -0.00007 0.00010 -0.00031 0.00006 0.00022 -0.00013 0.00012 0.00007 0.00037 0.00009 -0.00001 -0.00002 -0.00025 -0.00020 0.00057 -0.00064 0.00011 0.00011 0.00003 -0.00005 0.00003 -0.00007 -0.00006 -0.00003 0.00008 -0.00004 -0.00004 -0.00010 0.00014 0.00014 0.00009 -0.00008 -0.00001 -0.00009 -0.00006 -0.00001 -0.00001 0.00002 -0.00005 -0.00005 0.00011 0.00000 0.00012 -0.00012 0.00000 -0.00004 0.00004 0.00010 -0.00006 -0.00004 0.00086 0.00029 0.00303 0.00332 0.00312 0.00370 0.00398 0.00379 -0.00032 -0.00025 -0.00091 -0.00084 -0.00018 -0.00005 0.00019 0.00012 -0.00000 -0.00013 0.00168 0.00132 0.00156 0.00190 0.00154 0.00179 0.00150 0.00115 0.00139 -0.00180 -0.00216 -0.00175 -0.00138 -0.00174 -0.00132 -0.00161 -0.00197 -0.00156 -0.00759 -0.00691 -0.00725 -0.00657 -0.00711 -0.00643 -0.00088 -0.00075 -0.00083 -0.00063 -0.00050 -0.00058 -0.00071 -0.00059 -0.00067 0.00037 0.00074 -0.00025 0.00012 -0.00068 -0.00053 -0.00003 0.00013 -0.00039 -0.00054 -0.00047 -0.00052 -0.00067 -0.00060 -0.00043 -0.00057 -0.00051 0.00028 0.00028 -0.00008 -0.00008 -0.00010 -0.00006 -0.00025 -0.00021 -0.00031 -0.00005 -0.00031 -0.00006 0.00040 0.00014 0.00036 0.00010 -0.00006 -0.00002 0.00010 0.00022 0.00021 0.00021 0.00004 0.00015 -0.00008 0.00017 0.00023 0.00001 0.00002 -0.00002 -0.00006 -0.00006 -0.00008 0.00028 -0.00019 0.00007 -0.00002 -0.00006 -0.00018 0.00003 -0.00007 -0.00002 -0.00001 -0.00002 -0.00004 0.00004 -0.00010 0.00001 -0.00002 -0.00004 0.00022 -0.00004 -0.00021 0.00007 0.00009 -0.00051 0.00085 -0.00001 -0.00035 0.00008 -0.00011 0.00031 -0.00006 -0.00021 0.00012 -0.00012 -0.00008 -0.00037 -0.00008 -0.00000 0.00004 0.00025 0.00018 -0.00056 0.00064 -0.00011 -0.00011 -0.00003 0.00005 -0.00002 0.00007 0.00005 0.00003 -0.00008 0.00005 0.00003 0.00012 -0.00015 -0.00013 -0.00009 0.00007 0.00001 0.00009 0.00006 0.00000 0.00001 -0.00001 0.00005 0.00004 -0.00010 -0.00000 -0.00011 0.00011 -0.00001 0.00004 -0.00003 -0.00011 0.00006 0.00004 -0.00091 -0.00045 -0.00292 -0.00317 -0.00301 -0.00347 -0.00372 -0.00356 0.00046 0.00029 0.00094 0.00078 0.00030 0.00010 -0.00025 -0.00008 -0.00004 0.00017 -0.00163 -0.00128 -0.00153 -0.00184 -0.00149 -0.00173 -0.00147 -0.00112 -0.00136 0.00172 0.00205 0.00165 0.00127 0.00160 0.00120 0.00151 0.00184 0.00144 0.00744 0.00678 0.00714 0.00648 0.00700 0.00634 0.00081 0.00068 0.00076 0.00056 0.00043 0.00051 0.00066 0.00053 0.00061 -0.00040 -0.00073 0.00021 -0.00012 0.00069 0.00052 0.00005 -0.00012 0.00038 0.00052 0.00045 0.00051 0.00065 0.00058 0.00042 0.00056 0.00049 -0.00025 -0.00026 0.00006 0.00006 0.00007 0.00004 0.00024 0.00021 0.00032 0.00007 0.00032 0.00008 -0.00038 -0.00014 -0.00035 -0.00011 0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00003 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00006 -0.00015 0.00011 0.00015 0.00012 0.00023 0.00026 0.00024 0.00014 0.00004 0.00004 -0.00007 0.00012 0.00004 -0.00006 0.00005 -0.00004 0.00004 0.00005 0.00004 0.00004 0.00006 0.00006 0.00005 0.00004 0.00003 0.00003 -0.00008 -0.00011 -0.00010 -0.00011 -0.00014 -0.00012 -0.00010 -0.00013 -0.00011 -0.00015 -0.00013 -0.00012 -0.00010 -0.00011 -0.00009 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00007 -0.00006 -0.00006 -0.00006 -0.00003 0.00002 -0.00005 -0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 0.00002 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00001 3.34650 3.33240 2.56997 2.75752 2.54146 2.49913 2.50652 2.57160 2.90691 2.92676 2.87276 2.06591 2.89487 2.06621 2.07093 2.06097 2.06086 2.64723 2.64815 2.89101 2.07292 2.06978 2.63172 2.62742 2.04572 2.06991 2.07000 2.06808 2.62331 2.04379 2.62509 2.04544 2.03860 2.04013 2.13135 1.90969 2.24038 1.79467 1.79487 1.96434 1.99863 1.86259 1.91899 1.82157 1.88646 1.98160 1.93495 1.87419 1.91861 1.90364 1.84501 1.98884 1.87730 1.86201 1.91852 1.92398 1.88977 2.14138 2.11280 2.02748 1.96106 1.90434 1.91618 1.91483 1.90909 1.85535 2.10674 2.03052 2.14590 2.14041 2.07964 2.06313 1.94101 1.93801 1.94369 1.87795 1.88044 1.87986 2.06407 2.10734 2.11178 2.07076 2.10442 2.10800 1.92552 2.14220 2.21547 2.07612 2.08939 2.11767 2.00001 2.12686 2.15629 3.08843 0.00567 -1.42431 0.70708 2.73152 1.64650 -2.50530 -0.48086 -0.00648 3.13518 -3.08452 0.05714 -0.00319 3.13205 0.00419 -3.13747 -0.00052 -3.13564 2.99282 -1.12047 0.88707 -1.08184 1.08806 3.09559 1.00475 -3.10854 -1.10100 1.21773 -0.89080 -2.97268 -1.03286 -3.14139 1.05992 -3.05249 1.12217 -0.95971 2.56582 -0.63734 -1.48560 1.59442 0.49264 -2.71053 -3.11194 -0.98429 1.04256 0.99254 3.12018 -1.13614 -1.02287 1.10478 3.13164 -0.03769 3.09644 -3.12052 0.01361 -3.09309 0.04614 -0.00922 3.13001 1.03774 -1.05293 3.13538 -1.08393 3.10859 1.01371 -3.11273 1.07978 -1.01510 3.12492 -0.01455 -0.00952 3.13420 0.00098 3.13915 -3.13827 -0.00010 -3.13985 0.00044 -0.00039 3.13991 -3.13925 0.00365 0.00578 -3.13450 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000701 0.000152 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.273224e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7709 1.7634 1.36 1.4592 1.3449 1.3225 1.3264 1.3608 1.5383 1.5488 1.5202 1.0932 1.5319 1.0934 1.0959 1.0906 1.0906 1.4009 1.4013 1.5299 1.0969 1.0953 1.3927 1.3904 1.0825 1.0953 1.0954 1.0944 1.3882 1.0815 1.3891 1.0824 1.0788 1.0796 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 122.1179 109.4172 128.3635 102.8267 102.8383 112.5473 114.5125 106.7202 109.9503 104.3676 108.0866 113.5377 110.8647 107.3827 109.9284 109.0704 105.7118 113.9521 107.5607 106.686 109.9221 110.2361 108.2775 122.692 121.0542 116.1665 112.3606 109.1108 109.7889 109.7115 109.3827 106.3036 120.7075 116.3407 122.9505 122.637 119.154 118.2089 111.2114 111.0395 111.3652 107.5985 107.7412 107.7081 118.2628 120.7415 120.9956 118.6458 120.5752 120.7787 110.324 122.7387 126.9374 118.9533 119.7133 121.3333 114.5925 121.8599 123.5465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 176.9574 0.3338 -81.6134 40.504 156.4975 94.3244 -143.5582 -27.5647 -0.3793 179.6303 -176.7318 3.2778 -0.1896 179.4509 0.2439 -179.7662 -0.0277 -179.6614 171.4735 -64.2005 50.8231 -61.9883 62.3377 177.3613 57.566 -178.108 -63.0844 69.7755 -51.0325 -170.3162 -59.1726 -179.9806 60.7357 -174.889 64.303 -54.9807 147.0193 -36.5095 -85.1121 91.3592 28.2322 -155.2966 -178.297 -56.3919 59.7386 56.872 178.7771 -65.0924 -58.6026 63.3025 179.433 -2.1579 177.412 -178.7898 0.7801 -177.2212 2.6442 -0.5298 179.3356 59.4593 -60.3271 179.6452 -62.1036 178.11 58.0823 -178.3457 61.8679 -58.1598 179.0433 -0.8353 -0.544 179.5774 0.0576 179.8609 -179.809 -0.0057 -179.9009 0.024 -0.0226 179.9022 -179.8664 0.2093 0.3308 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0389548520 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.344136 0.000000 4.599752 6.477030 0.000000 5.789286 7.240090 1.334877 0.000000 6.086435 6.300634 2.169922 2.236909 0.000000 3.095791 6.040095 2.497829 3.218859 4.408614 0.000000 4.479678 6.831503 3.149590 3.244651 4.913358 1.529877 0.000000 3.599852 6.664172 1.443512 2.431737 3.572825 1.539053 2.557214 0.000000 2.723066 4.531588 2.932832 3.786895 4.255828 1.509884 2.554856 2.488865 0.000000 4.813448 6.862456 4.575044 4.679475 6.190880 2.552396 1.523616 3.920748 3.098770 0.000000 1.736332 3.974973 3.871353 4.939963 5.030284 2.546893 3.799468 3.297104 1.394024 4.128975 0.000000 3.988902 3.979979 3.194105 3.713680 3.880745 2.527518 2.978241 3.332358 1.393737 3.402821 2.369158 0.000000 6.324108 8.036446 5.568397 5.337944 7.048874 3.902421 2.527743 5.078098 4.522915 1.521187 5.622051 4.570639 0.000000 2.667526 2.690635 4.793406 5.820873 5.453937 3.831477 4.947738 4.506070 2.439758 5.125036 1.387050 2.762610 6.548869 0.000000 4.494509 2.700017 4.250266 4.800713 4.391205 3.814702 4.335837 4.527333 2.435850 4.549727 2.759239 1.383885 5.656189 2.407269 0.000000 4.839051 5.866773 1.334611 2.182422 1.311210 3.423363 4.250972 2.498341 3.303899 5.546280 3.953006 3.314115 6.606338 4.539642 3.979964 0.000000 3.958254 1.729471 4.936052 5.745986 5.156361 4.310783 5.147239 4.997746 2.802126 5.285131 2.382469 2.383189 6.548468 1.383016 1.384016 4.537477 0.000000 6.512325 7.095444 2.065571 1.308751 1.346299 4.233845 4.341321 3.457862 4.427388 5.668908 5.478847 4.037522 6.296350 6.105967 4.825995 2.073526 5.808173 0.000000 2.604692 6.493980 3.373498 4.168182 5.371835 1.093228 2.116888 2.100775 2.126956 2.739302 2.666981 3.373613 4.127418 4.040311 4.542555 4.281114 4.792295 5.241445 0.000000 5.199694 6.770212 2.906817 2.638841 4.315168 2.182637 1.092168 2.847850 2.865086 2.155311 4.242441 2.800277 2.756886 5.225957 4.118632 3.924471 5.158584 3.591103 3.046158 0.000000 4.992447 7.869297 3.432757 3.386621 5.348685 2.128310 1.093957 2.704500 3.463155 2.144606 4.614652 4.014299 2.737749 5.859531 5.388607 4.694987 6.165592 4.626763 2.414683 1.738919 0.000000 4.313961 7.739016 2.064593 2.622969 4.185794 2.169942 2.735412 1.089499 3.438558 4.141292 4.263377 4.272027 5.099160 5.534183 5.536186 3.268334 6.057910 3.812692 2.458547 3.088655 2.427811 0.000000 3.038054 6.546922 2.049136 3.268152 3.881890 2.168101 3.484390 1.089573 2.753202 4.697354 3.089425 3.774424 5.974546 4.248704 4.772964 2.630169 4.955400 4.091450 2.376426 3.871582 3.650323 1.754874 0.000000 4.438472 7.177893 5.085679 5.377908 6.878973 2.753206 2.150111 4.154626 3.381866 1.094032 4.124160 4.017786 2.151205 5.194447 5.108394 6.074618 5.601847 6.446234 2.487896 3.055575 2.499034 4.304973 4.761394 0.000000 4.693468 5.960431 4.771625 4.961293 6.132295 2.818632 2.159790 4.275991 2.787615 1.092790 3.724036 2.818322 2.145361 4.484223 3.753279 5.526461 4.481162 5.767452 3.126454 2.519747 3.054949 4.734376 4.961989 1.747116 0.000000 4.863617 4.819266 3.076439 3.190585 3.672273 2.726538 2.654911 3.437759 2.143929 3.178853 3.358458 1.082030 4.069102 3.844409 2.119314 3.380929 3.354205 3.505411 3.712095 2.114527 3.650090 4.215286 4.133151 4.026581 2.721103 0.000000 6.715032 8.955521 5.788014 5.487132 7.414653 4.214000 2.807376 5.201886 5.124581 2.173152 6.226158 5.340610 1.091692 7.283253 6.528727 6.952396 7.399677 6.556924 4.317313 3.132149 2.569439 4.991390 6.114887 2.509459 3.064434 4.822010 0.000000 6.880162 8.005304 5.472053 5.029131 6.681486 4.234043 2.785727 5.266337 4.735442 2.171196 5.958290 4.485485 1.091849 6.787081 5.516094 6.438020 6.581421 5.839490 4.701230 2.566665 3.082566 5.331722 6.243695 3.068493 2.521708 3.768605 1.760833 0.000000 6.794468 8.280687 6.547793 6.375061 7.983331 4.715590 3.480252 6.011494 5.156952 2.171183 6.113665 5.169190 1.090759 6.927317 6.096361 7.526130 6.905873 7.287587 4.821735 3.756147 3.748478 6.083599 6.841619 2.502303 2.474147 4.760417 1.760055 1.759312 0.000000 2.789855 2.841710 5.665550 6.772754 6.296422 4.694308 5.890659 5.292453 3.414002 6.010630 2.148258 3.843631 7.457083 1.081046 3.389533 5.339856 2.148105 7.045351 4.728216 6.249251 6.749681 6.289662 4.862385 5.943539 5.385164 4.925454 8.169331 7.768045 7.773373 0.000000 5.575445 2.858935 4.829806 5.152283 4.580631 4.668983 4.957391 5.322918 3.408421 5.120309 3.840173 2.142061 6.017314 3.390013 1.080992 4.471795 2.150049 4.968619 5.479712 4.540332 6.009451 6.291049 5.660989 5.809660 4.275873 2.435478 6.941053 5.700399 6.415809 4.287831 0.000000 4.317255 5.392865 2.124469 3.209023 2.139633 3.675140 4.787319 2.823191 3.304148 5.974097 3.556754 3.497571 7.185723 3.996164 3.936577 1.078818 4.159009 3.131588 4.365531 4.638924 5.288447 3.705019 2.539806 6.368868 5.868085 3.870791 7.575657 7.124218 8.041153 4.644559 4.550460 0.000000 7.551867 7.788713 3.105176 2.089315 2.139166 5.135601 5.003714 4.444905 5.345078 6.255427 6.455641 4.796700 6.666714 7.027974 5.510562 3.115693 6.597614 1.079020 6.159316 4.117545 5.232688 4.681555 5.138724 7.118946 6.360133 4.105899 6.902276 6.062213 7.647684 7.991725 5.472697 4.145054 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3728998 0.2536532 0.2169920 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.400457 0.000000 4.687586 6.604145 0.000000 5.907174 7.442970 1.359969 0.000000 6.229407 6.499833 2.192525 2.258039 0.000000 3.136146 6.094919 2.522507 3.279696 4.455721 0.000000 4.527113 6.890041 3.153625 3.278664 4.924965 1.538275 0.000000 3.644794 6.741412 1.459223 2.467594 3.612284 1.548775 2.567503 0.000000 2.762620 4.575760 2.990351 3.899963 4.345792 1.520194 2.572490 2.513242 0.000000 4.862411 6.931485 4.600353 4.735773 6.231638 2.568104 1.531905 3.939667 3.129470 0.000000 1.770889 4.011056 3.946849 5.063148 5.156746 2.563949 3.822917 3.329629 1.400854 4.161402 0.000000 4.034101 4.019389 3.257373 3.854954 3.971941 2.544125 3.000160 3.365247 1.401338 3.441658 2.378549 0.000000 6.385870 8.084023 5.579633 5.366893 7.050421 3.927182 2.543696 5.104759 4.548963 1.529863 5.653943 4.590789 0.000000 2.695200 2.721561 4.886988 5.972430 5.614065 3.855732 4.978005 4.549207 2.454408 5.164971 1.392652 2.777779 6.581594 0.000000 4.539837 2.732721 4.332304 4.964021 4.521318 3.837883 4.363118 4.570209 2.449175 4.592787 2.770308 1.390370 5.676439 2.421242 0.000000 4.953692 5.991783 1.344886 2.207786 1.326384 3.447105 4.246913 2.524695 3.352333 5.566644 4.038774 3.347840 6.601718 4.645291 4.040145 0.000000 3.991926 1.763426 5.026919 5.908873 5.314335 4.331588 5.173038 5.039802 2.812350 5.323970 2.386935 2.390536 6.570690 1.388200 1.389140 4.627041 0.000000 6.657744 7.335091 2.096912 1.322484 1.360831 4.300974 4.374923 3.503562 4.551793 5.731755 5.625203 4.188625 6.319019 6.289022 5.013517 2.100784 6.003874 0.000000 2.631490 6.538153 3.396068 4.213731 5.422947 1.093234 2.128167 2.105745 2.130271 2.750543 2.675005 3.384838 4.161199 4.053680 4.558474 4.314955 4.803576 5.300371 0.000000 5.235811 6.805599 2.903242 2.687979 4.302712 2.181718 1.093396 2.859393 2.861883 2.164270 4.246213 2.797682 2.766209 5.235402 4.121995 3.892709 5.161730 3.622626 3.050567 0.000000 5.045681 7.929809 3.405119 3.356389 5.322309 2.138812 1.095888 2.701689 3.482675 2.155163 4.643674 4.034326 2.767366 5.894069 5.414947 4.669445 6.193136 4.601514 2.439652 1.745121 0.000000 4.343483 7.815048 2.068600 2.625514 4.212283 2.176982 2.745693 1.090615 3.460177 4.149897 4.288844 4.307810 5.125540 5.571227 5.581055 3.292008 6.097916 3.831642 2.456547 3.116336 2.424121 0.000000 3.085384 6.599922 2.057305 3.294217 3.916279 2.180932 3.501547 1.090559 2.763317 4.725273 3.112327 3.784613 6.012227 4.276081 4.790658 2.654602 4.975435 4.127992 2.398512 3.877356 3.666636 1.767707 0.000000 4.508027 7.282655 5.114578 5.422052 6.934927 2.778816 2.156460 4.172148 3.438094 1.096939 4.188139 4.081084 2.162358 5.268650 5.181455 6.114905 5.675016 6.507005 2.509733 3.063609 2.498173 4.296733 4.799551 0.000000 4.707283 6.016085 4.809494 5.055060 6.200447 2.814529 2.163901 4.287646 2.796600 1.095279 3.726186 2.852674 2.156922 4.498737 3.792420 5.555463 4.505572 5.873702 3.105487 2.530586 3.062805 4.738266 4.970754 1.754273 0.000000 4.907030 4.860550 3.111494 3.315221 3.714686 2.736757 2.673492 3.459250 2.147955 3.219572 3.366921 1.082548 4.088702 3.860163 2.127901 3.370478 3.364078 3.627052 3.720881 2.110821 3.662897 4.245786 4.132162 4.082382 2.771724 0.000000 6.795945 9.006889 5.760804 5.446660 7.363756 4.235400 2.806145 5.211786 5.150105 2.180106 6.268556 5.350208 1.095349 7.325961 6.541704 6.914662 7.423941 6.506729 4.365248 3.113078 2.581292 4.999744 6.148141 2.528772 3.076040 4.818216 0.000000 6.923637 8.002845 5.486622 5.077858 6.668589 4.254602 2.810313 5.301524 4.736916 2.177990 5.960583 4.471877 1.095397 6.781898 5.493091 6.417587 6.559874 5.867580 4.730696 2.586058 3.134983 5.384067 6.278799 3.079013 2.518979 3.760260 1.767828 0.000000 6.851623 8.350386 6.573942 6.424178 8.013849 4.741621 3.498622 6.039390 5.194521 2.181293 6.153451 5.212032 1.094379 6.972982 6.142827 7.542639 6.949436 7.339317 4.847083 3.777521 3.771102 6.102322 6.880043 2.505095 2.499738 4.807996 1.768616 1.768282 0.000000 2.809324 2.865798 5.761627 6.922387 6.466602 4.719427 5.921344 5.336284 3.429498 6.049179 2.156156 3.859290 7.491156 1.081528 3.403407 5.456786 2.154794 7.230655 4.743031 6.259585 6.786271 6.325922 4.894637 6.017620 5.394855 4.941690 8.218730 7.763183 7.817857 0.000000 5.622089 2.880623 4.911408 5.324238 4.704519 4.696650 4.990589 5.369797 3.425306 5.170475 3.852683 2.153078 6.040219 3.402622 1.082399 4.520214 2.154103 5.165219 5.500274 4.551722 6.040085 6.343471 5.679181 5.886938 4.330523 2.452759 6.950714 5.677822 6.470139 4.299395 0.000000 4.423745 5.448236 2.131137 3.234589 2.154721 3.677696 4.766085 2.844434 3.303499 5.972062 3.605310 3.459576 7.163181 4.054313 3.915362 1.078783 4.179770 3.158635 4.390461 4.580813 5.263924 3.737204 2.570361 6.399232 5.856878 3.796515 7.537839 7.074699 8.036070 4.726435 4.511612 0.000000 7.703000 8.067005 3.137766 2.102790 2.154323 5.210614 5.049490 4.491899 5.483867 6.333043 6.614762 4.974472 6.700781 7.231389 5.733561 3.143465 6.824081 1.079590 6.222337 4.173011 5.210447 4.698897 5.174432 7.186537 6.493465 4.263864 6.847841 6.111338 7.714786 8.196676 5.718264 4.172858 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3683819 0.2446998 0.2104442 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1552.9128418513 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0382420190 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 520 A 502 A 502 802 520 74 74 1554.9369696229 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0386124476 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 520 A 502 A 502 802 520 74 74 1553.0997547002 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384355167 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 520 A 502 A 502 802 520 74 74 1553.3054963766 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384325563 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 520 A 502 A 502 802 520 74 74 1553.3925698374 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384469898 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 520 A 502 A 502 802 520 74 74 1553.5793947661 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384592788 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 520 A 502 A 502 802 520 74 74 1553.5099673495 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384604670 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 520 A 502 A 502 802 520 74 74 1553.5357262788 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384629007 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 520 A 502 A 502 802 520 74 74 1553.5530177999 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384621041 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 520 A 502 A 502 802 520 74 74 1553.4846742300 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384574988 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 520 A 502 A 502 802 520 74 74 1553.6071782014 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384710049 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 520 A 502 A 502 802 520 74 74 1553.6132162575 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384725491 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 520 A 502 A 502 802 520 74 74 1553.5224175525 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384616634 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 520 A 502 A 502 802 520 74 74 1553.6464180882 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384756229 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= 502 RedAO= T EigKep= 1.42D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.71D-07 NBFU= 500 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1588.86784539385 -1589.06144896638 -0.193603572522 -1589.32764633672 -0.266197370342 -1589.33882575120 -0.011179414481 -1589.34797798147 -0.009152230272 -1589.34830401684 -0.000326035370 -1589.34834745631 -0.000043439469 -1589.34835065322 -0.000003196906 -1589.34835092426 -0.000000271048 -1589.34835095784 -0.000000033574 -1589.34835096102 -0.000000003178 -1589.34835096169 -0.000000000676 -1589.34835096165 0.000000000044 -1589.34835096189 -0.000000000240 -1589.34835096168 0.000000000206 -1589.34835096 15 1.584747648613e+03 -6.881877124809e+03 2.137110520144e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 4.55236969e-01 -1.22761414e+00 5.50084233e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005019076 -0.000143563 0.014284682 0.014925379 0.002752785 -0.001331025 -0.000385467 0.002600347 0.011596891 -0.016797008 0.004610290 -0.008661778 0.012210525 -0.008499324 -0.007357149 -0.002084500 0.001772957 0.001409086 -0.002476379 -0.001138995 -0.001593693 -0.004591573 0.000825297 0.008487092 -0.001547093 0.000552229 -0.000631449 0.000819860 0.002034066 0.000503064 0.002913222 0.000149964 -0.006012279 -0.001800541 -0.000059125 -0.004937389 -0.001601246 0.001881755 -0.001895011 0.002942558 0.000963669 0.004250281 0.000763009 -0.000071068 -0.005045999 0.009761447 0.000572942 0.014087749 -0.007301504 -0.001467574 0.000615623 -0.001023987 -0.006743965 -0.016502759 0.000254241 0.000099668 0.000046929 0.000981579 -0.000543535 -0.000255854 -0.001526231 -0.000514694 0.000246390 -0.001262483 -0.000360445 -0.001149381 0.001406021 -0.000524509 0.000327950 -0.000540843 0.000577583 0.001964182 0.001756600 -0.000087084 -0.000226747 -0.000488119 -0.000392704 -0.000059736 -0.002228446 -0.000989769 0.000613268 0.000831748 -0.001143561 -0.002038140 0.000008174 0.002602144 -0.000078600 0.000408392 0.000128283 0.000482889 0.001066534 0.000049095 -0.000809231 -0.000220500 0.000682424 0.000280485 -0.000154293 -0.000175583 -0.000610343 0.016797008 0.004738091 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.35120017017 -1589.35136068059 -0.000160510424 -1589.35136175019 -0.000001069604 -1589.35136243012 -0.000000679925 -1589.35136247251 -0.000000042388 -1589.35136248181 -0.000000009300 -1589.35136248300 -0.000000001196 -1589.35136248292 0.000000000085 -1589.35136248294 -0.000000000017 -1589.35136248281 0.000000000126 -1589.35136248291 -0.000000000105 -1589.35136248 11 1.584188620547e+03 -6.847250754240e+03 2.120108752344e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT73618.400S Tue Jul 27 22:01:44 2021 3.82994614e-01 -1.24305656e+00 4.82135883e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1589.3513625 2.008E-9 6.288E-6 -0.1884688,-5.3818321,5.5703009,-0.234123,-1.1876551,-7.0175387 C01 [X(C13H15Cl2N3)] -0.9533148 0.7292768 0.695468 0.000008018 -0.000001303 0.000000567 0.000004763 -0.000005376 -0.000012424 0.000007583 0.000017991 0.000002733 -0.000010986 -0.000012177 0.000004018 -0.000004495 -0.000004373 -0.000013409 -0.000001147 -0.000003446 -0.000001804 0.000000060 0.000005945 0.000007830 0.000003310 0.000001653 -0.000009247 0.000006387 0.000000025 0.000004709 -0.000000094 -0.000000074 0.000001924 0.000011747 -0.000004016 -0.000012642 -0.000002160 0.000000271 -0.000006972 0.000002804 -0.000000050 0.000010863 0.000004573 -0.000003466 -0.000006984 0.000002598 -0.000002075 -0.000002188 -0.000014684 -0.000008519 0.000012716 -0.000004384 -0.000005837 -0.000009197 -0.000007533 0.000011580 -0.000003655 0.000004730 0.000002911 0.000001510 -0.000006367 0.000002201 0.000005695 -0.000002476 0.000002413 0.000006579 0.000001294 -0.000002364 0.000008381 0.000003642 -0.000001869 0.000001467 0.000004052 0.000002342 0.000007512 0.000002486 0.000001831 0.000003416 0.000000515 0.000000361 -0.000001268 -0.000001981 0.000004431 0.000009840 -0.000004258 0.000003866 0.000005897 -0.000000233 0.000005126 0.000008526 0.000008173 -0.000004331 -0.000007710 -0.000005019 -0.000003468 -0.000008927 -0.000000017 -0.000001774 -0.000007056 -0.000010900 0.000001569 -0.000000699 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-BELVIS5 PAULAPLA Optimization penconazole CONF2 octanol EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization penconazole CONF2 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7709 1.7634 1.36 1.4592 1.3449 1.3225 1.3264 1.3608 1.5383 1.5488 1.5202 1.0932 1.5319 1.0934 1.0959 1.0906 1.0906 1.4009 1.4013 1.5299 1.0969 1.0953 1.3927 1.3904 1.0825 1.0953 1.0954 1.0944 1.3882 1.0815 1.3891 1.0824 1.0788 1.0796 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 122.1179 109.4172 128.3635 102.8267 102.8383 112.5473 114.5125 106.7202 109.9503 104.3676 108.0866 113.5377 110.8647 107.3827 109.9284 109.0704 105.7118 113.9521 107.5607 106.686 109.9221 110.2361 108.2775 122.692 121.0542 116.1665 112.3606 109.1108 109.7889 109.7115 109.3827 106.3036 120.7075 116.3407 122.9505 122.637 119.154 118.2089 111.2114 111.0395 111.3652 107.5985 107.7412 107.7081 118.2628 120.7415 120.9956 118.6458 120.5752 120.7787 110.324 122.7387 126.9374 118.9533 119.7133 121.3333 114.5925 121.8599 123.5465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 176.9574 0.3338 -81.6134 40.504 156.4975 94.3244 -143.5582 -27.5647 -0.3793 179.6303 -176.7318 3.2778 -0.1896 179.4509 0.2439 -179.7662 -0.0277 -179.6614 171.4735 -64.2005 50.8231 -61.9883 62.3377 177.3613 57.566 -178.108 -63.0844 69.7755 -51.0325 -170.3162 -59.1726 -179.9806 60.7357 -174.889 64.303 -54.9807 147.0193 -36.5095 -85.1121 91.3592 28.2322 -155.2966 -178.297 -56.3919 59.7386 56.872 178.7771 -65.0924 -58.6026 63.3025 179.433 -2.1579 177.412 -178.7898 0.7801 -177.2212 2.6442 -0.5298 179.3356 59.4593 -60.3271 179.6452 -62.1036 178.11 58.0823 -178.3457 61.8679 -58.1598 179.0433 -0.8353 -0.544 179.5774 0.0576 179.8609 -179.809 -0.0057 -179.9009 0.024 -0.0226 179.9022 -179.8664 0.2093 0.3308 -179.5935 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00175 0.00210 0.00280 0.00334 0.00439 0.00606 0.00941 0.01334 0.01671 0.01741 0.02041 0.02167 0.02386 0.02490 0.02710 0.02868 0.03017 0.03588 0.03641 0.03807 0.03920 0.03931 0.04156 0.04514 0.04548 0.04661 0.04759 0.05371 0.05462 0.05842 0.07124 0.07315 0.07440 0.08322 0.10215 0.11002 0.11425 0.11765 0.11922 0.11968 0.12038 0.12439 0.12839 0.13746 0.14848 0.15388 0.15776 0.16997 0.17559 0.18409 0.19073 0.19580 0.20318 0.21610 0.22016 0.23326 0.23370 0.24623 0.25230 0.25260 0.25578 0.27278 0.28861 0.29680 0.31016 0.31719 0.32193 0.32574 0.32741 0.32780 0.32943 0.33216 0.33672 0.33854 0.34012 0.34326 0.34901 0.35431 0.36197 0.36445 0.36858 0.37272 0.37946 0.38358 0.40438 0.42901 0.44147 0.44544 0.46414 0.48215 0.49660 0.50420 0.55557 Angle between quadratic step and forces= 74.69 degrees. 1 2 0.00041328 0.00000009 0.00000005 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34650 3.33239 2.56997 2.75753 2.54147 2.49913 2.50650 2.57160 2.90692 2.92676 2.87275 2.06591 2.89488 2.06622 2.07093 2.06096 2.06086 2.64723 2.64815 2.89102 2.07291 2.06978 2.63173 2.62742 2.04572 2.06991 2.07000 2.06808 2.62332 2.04379 2.62509 2.04544 2.03860 2.04013 2.13136 1.90969 2.24037 1.79467 1.79487 1.96432 1.99862 1.86262 1.91899 1.82156 1.88647 1.98161 1.93495 1.87418 1.91861 1.90364 1.84502 1.98884 1.87729 1.86202 1.91850 1.92398 1.88980 2.14138 2.11279 2.02749 1.96106 1.90434 1.91618 1.91483 1.90909 1.85535 2.10674 2.03053 2.14589 2.14042 2.07963 2.06313 1.94101 1.93800 1.94369 1.87795 1.88044 1.87986 2.06407 2.10734 2.11177 2.07076 2.10443 2.10799 1.92552 2.14219 2.21548 2.07613 2.08939 2.11767 2.00002 2.12686 2.15629 3.08849 0.00583 -1.42442 0.70693 2.73140 1.64627 -2.50556 -0.48109 -0.00662 3.13514 -3.08455 0.05721 -0.00331 3.13201 0.00426 -3.13751 -0.00048 -3.13568 2.99278 -1.12051 0.88703 -1.08190 1.08800 3.09554 1.00472 -3.10857 -1.10103 1.21781 -0.89069 -2.97258 -1.03276 -3.14125 1.06004 -3.05239 1.12230 -0.95959 2.56597 -0.63721 -1.48549 1.59452 0.49275 -2.71044 -3.11187 -0.98422 1.04264 0.99260 3.12025 -1.13608 -1.02281 1.10484 3.13170 -0.03766 3.09642 -3.12047 0.01361 -3.09309 0.04615 -0.00925 3.13000 1.03776 -1.05291 3.13540 -1.08391 3.10861 1.01373 -3.11272 1.07980 -1.01508 3.12490 -0.01458 -0.00950 3.13422 0.00101 3.13916 -3.13826 -0.00010 -3.13986 0.00042 -0.00039 3.13989 -3.13926 0.00365 0.00577 -3.13450 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00006 -0.00002 -0.00005 -0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00003 -0.00000 -0.00003 0.00003 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00014 0.00033 0.00039 0.00035 0.00053 0.00059 0.00054 0.00013 0.00002 -0.00005 -0.00016 0.00010 0.00005 -0.00006 0.00006 -0.00003 0.00003 0.00003 0.00001 0.00002 0.00006 0.00004 0.00005 0.00001 -0.00001 -0.00000 -0.00008 -0.00014 -0.00012 -0.00010 -0.00016 -0.00014 -0.00010 -0.00016 -0.00014 -0.00054 -0.00051 -0.00047 -0.00044 -0.00046 -0.00043 -0.00021 -0.00020 -0.00022 -0.00020 -0.00019 -0.00020 -0.00020 -0.00019 -0.00020 -0.00011 -0.00001 -0.00014 -0.00004 0.00003 0.00000 0.00006 0.00003 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 0.00009 0.00007 -0.00001 -0.00002 -0.00003 -0.00003 -0.00000 -0.00000 0.00001 0.00004 0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00002 0.00003 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00002 0.00000 -0.00000 0.00006 -0.00002 -0.00005 -0.00000 0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00002 -0.00003 0.00003 -0.00000 -0.00003 0.00003 -0.00002 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00003 -0.00014 0.00033 0.00039 0.00035 0.00053 0.00059 0.00054 0.00013 0.00002 -0.00005 -0.00016 0.00010 0.00005 -0.00006 0.00006 -0.00003 0.00003 0.00003 0.00001 0.00002 0.00006 0.00004 0.00005 0.00001 -0.00001 -0.00000 -0.00008 -0.00014 -0.00012 -0.00010 -0.00016 -0.00014 -0.00010 -0.00016 -0.00014 -0.00054 -0.00051 -0.00047 -0.00044 -0.00046 -0.00043 -0.00021 -0.00020 -0.00022 -0.00020 -0.00019 -0.00020 -0.00020 -0.00019 -0.00020 -0.00011 -0.00001 -0.00014 -0.00004 0.00003 0.00000 0.00006 0.00003 -0.00009 -0.00010 -0.00010 -0.00010 -0.00011 -0.00011 -0.00009 -0.00010 -0.00010 0.00009 0.00007 -0.00001 -0.00002 -0.00003 -0.00003 -0.00000 -0.00000 0.00001 0.00004 0.00003 0.00005 0.00001 -0.00002 0.00001 -0.00002 3.34652 3.33241 2.56998 2.75751 2.54145 2.49913 2.50653 2.57160 2.90692 2.92675 2.87276 2.06590 2.89487 2.06621 2.07094 2.06097 2.06087 2.64722 2.64815 2.89101 2.07292 2.06978 2.63173 2.62742 2.04572 2.06991 2.07000 2.06808 2.62331 2.04379 2.62509 2.04544 2.03860 2.04013 2.13135 1.90969 2.24039 1.79467 1.79486 1.96439 1.99860 1.86257 1.91899 1.82157 1.88646 1.98157 1.93497 1.87420 1.91861 1.90365 1.84501 1.98886 1.87731 1.86199 1.91853 1.92398 1.88977 2.14140 2.11277 2.02749 1.96108 1.90434 1.91617 1.91483 1.90909 1.85534 2.10674 2.03052 2.14590 2.14041 2.07964 2.06313 1.94101 1.93801 1.94369 1.87794 1.88043 1.87986 2.06406 2.10734 2.11178 2.07076 2.10442 2.10800 1.92552 2.14221 2.21546 2.07612 2.08939 2.11767 2.00002 2.12686 2.15629 3.08852 0.00569 -1.42409 0.70732 2.73175 1.64680 -2.50497 -0.48055 -0.00649 3.13516 -3.08460 0.05705 -0.00321 3.13206 0.00420 -3.13745 -0.00051 -3.13566 2.99280 -1.12051 0.88705 -1.08184 1.08804 3.09559 1.00472 -3.10859 -1.10103 1.21773 -0.89082 -2.97269 -1.03286 -3.14142 1.05990 -3.05249 1.12214 -0.95973 2.56543 -0.63772 -1.48595 1.59408 0.49229 -2.71087 -3.11208 -0.98443 1.04242 0.99241 3.12006 -1.13628 -1.02301 1.10465 3.13149 -0.03778 3.09641 -3.12061 0.01358 -3.09306 0.04615 -0.00919 3.13002 1.03767 -1.05301 3.13530 -1.08401 3.10850 1.01362 -3.11281 1.07970 -1.01518 3.12498 -0.01451 -0.00951 3.13419 0.00097 3.13913 -3.13826 -0.00010 -3.13985 0.00046 -0.00037 3.13994 -3.13925 0.00364 0.00578 -3.13451 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.002479 0.000413 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.055879e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1553.6464180882 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384756229 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.400457 0.000000 4.687586 6.604145 0.000000 5.907174 7.442970 1.359969 0.000000 6.229407 6.499833 2.192525 2.258039 0.000000 3.136146 6.094919 2.522507 3.279696 4.455721 0.000000 4.527113 6.890041 3.153625 3.278664 4.924965 1.538275 0.000000 3.644794 6.741412 1.459223 2.467594 3.612284 1.548775 2.567503 0.000000 2.762620 4.575760 2.990351 3.899963 4.345792 1.520194 2.572490 2.513242 0.000000 4.862411 6.931485 4.600353 4.735773 6.231638 2.568104 1.531905 3.939667 3.129470 0.000000 1.770889 4.011056 3.946849 5.063148 5.156746 2.563949 3.822917 3.329629 1.400854 4.161402 0.000000 4.034101 4.019389 3.257373 3.854954 3.971941 2.544125 3.000160 3.365247 1.401338 3.441658 2.378549 0.000000 6.385870 8.084023 5.579633 5.366893 7.050421 3.927182 2.543696 5.104759 4.548963 1.529863 5.653943 4.590789 0.000000 2.695200 2.721561 4.886988 5.972430 5.614065 3.855732 4.978005 4.549207 2.454408 5.164971 1.392652 2.777779 6.581594 0.000000 4.539837 2.732721 4.332304 4.964021 4.521318 3.837883 4.363118 4.570209 2.449175 4.592787 2.770308 1.390370 5.676439 2.421242 0.000000 4.953692 5.991783 1.344886 2.207786 1.326384 3.447105 4.246913 2.524695 3.352333 5.566644 4.038774 3.347840 6.601718 4.645291 4.040145 0.000000 3.991926 1.763426 5.026919 5.908873 5.314335 4.331588 5.173038 5.039802 2.812350 5.323970 2.386935 2.390536 6.570690 1.388200 1.389140 4.627041 0.000000 6.657744 7.335091 2.096912 1.322484 1.360831 4.300974 4.374923 3.503562 4.551793 5.731755 5.625203 4.188625 6.319019 6.289022 5.013517 2.100784 6.003874 0.000000 2.631490 6.538153 3.396068 4.213731 5.422947 1.093234 2.128167 2.105745 2.130271 2.750543 2.675005 3.384838 4.161199 4.053680 4.558474 4.314955 4.803576 5.300371 0.000000 5.235811 6.805599 2.903242 2.687979 4.302712 2.181718 1.093396 2.859393 2.861883 2.164270 4.246213 2.797682 2.766209 5.235402 4.121995 3.892709 5.161730 3.622626 3.050567 0.000000 5.045681 7.929809 3.405119 3.356389 5.322309 2.138812 1.095888 2.701689 3.482675 2.155163 4.643674 4.034326 2.767366 5.894069 5.414947 4.669445 6.193136 4.601514 2.439652 1.745121 0.000000 4.343483 7.815048 2.068600 2.625514 4.212283 2.176982 2.745693 1.090615 3.460177 4.149897 4.288844 4.307810 5.125540 5.571227 5.581055 3.292008 6.097916 3.831642 2.456547 3.116336 2.424121 0.000000 3.085384 6.599922 2.057305 3.294217 3.916279 2.180932 3.501547 1.090559 2.763317 4.725273 3.112327 3.784613 6.012227 4.276081 4.790658 2.654602 4.975435 4.127992 2.398512 3.877356 3.666636 1.767707 0.000000 4.508027 7.282655 5.114578 5.422052 6.934927 2.778816 2.156460 4.172148 3.438094 1.096939 4.188139 4.081084 2.162358 5.268650 5.181455 6.114905 5.675016 6.507005 2.509733 3.063609 2.498173 4.296733 4.799551 0.000000 4.707283 6.016085 4.809494 5.055060 6.200447 2.814529 2.163901 4.287646 2.796600 1.095279 3.726186 2.852674 2.156922 4.498737 3.792420 5.555463 4.505572 5.873702 3.105487 2.530586 3.062805 4.738266 4.970754 1.754273 0.000000 4.907030 4.860550 3.111494 3.315221 3.714686 2.736757 2.673492 3.459250 2.147955 3.219572 3.366921 1.082548 4.088702 3.860163 2.127901 3.370478 3.364078 3.627052 3.720881 2.110821 3.662897 4.245786 4.132162 4.082382 2.771724 0.000000 6.795945 9.006889 5.760804 5.446660 7.363756 4.235400 2.806145 5.211786 5.150105 2.180106 6.268556 5.350208 1.095349 7.325961 6.541704 6.914662 7.423941 6.506729 4.365248 3.113078 2.581292 4.999744 6.148141 2.528772 3.076040 4.818216 0.000000 6.923637 8.002845 5.486622 5.077858 6.668589 4.254602 2.810313 5.301524 4.736916 2.177990 5.960583 4.471877 1.095397 6.781898 5.493091 6.417587 6.559874 5.867580 4.730696 2.586058 3.134983 5.384067 6.278799 3.079013 2.518979 3.760260 1.767828 0.000000 6.851623 8.350386 6.573942 6.424178 8.013849 4.741621 3.498622 6.039390 5.194521 2.181293 6.153451 5.212032 1.094379 6.972982 6.142827 7.542639 6.949436 7.339317 4.847083 3.777521 3.771102 6.102322 6.880043 2.505095 2.499738 4.807996 1.768616 1.768282 0.000000 2.809324 2.865798 5.761627 6.922387 6.466602 4.719427 5.921344 5.336284 3.429498 6.049179 2.156156 3.859290 7.491156 1.081528 3.403407 5.456786 2.154794 7.230655 4.743031 6.259585 6.786271 6.325922 4.894637 6.017620 5.394855 4.941690 8.218730 7.763183 7.817857 0.000000 5.622089 2.880623 4.911408 5.324238 4.704519 4.696650 4.990589 5.369797 3.425306 5.170475 3.852683 2.153078 6.040219 3.402622 1.082399 4.520214 2.154103 5.165219 5.500274 4.551722 6.040085 6.343471 5.679181 5.886938 4.330523 2.452759 6.950714 5.677822 6.470139 4.299395 0.000000 4.423745 5.448236 2.131137 3.234589 2.154721 3.677696 4.766085 2.844434 3.303499 5.972062 3.605310 3.459576 7.163181 4.054313 3.915362 1.078783 4.179770 3.158635 4.390461 4.580813 5.263924 3.737204 2.570361 6.399232 5.856878 3.796515 7.537839 7.074699 8.036070 4.726435 4.511612 0.000000 7.703000 8.067005 3.137766 2.102790 2.154323 5.210614 5.049490 4.491899 5.483867 6.333043 6.614762 4.974472 6.700781 7.231389 5.733561 3.143465 6.824081 1.079590 6.222337 4.173011 5.210447 4.698897 5.174432 7.186537 6.493465 4.263864 6.847841 6.111338 7.714786 8.196676 5.718264 4.172858 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3683819 0.2446998 0.2104442 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 1.42D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.71D-07 NBFU= 500 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35136248287 -1589.35136248286 0.000000000018 -1589.35136248 2 1.584188620701e+03 -6.847250754041e+03 2.120108751991e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 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. 10185 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 2.13D+02 6.97D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 3.85D+01 1.02D+00. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 2.88D-01 4.13D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.15D-03 2.35D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 3.18D-06 2.18D-04. 88 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 6.34D-09 9.10D-06. 37 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 9.74D-12 2.80D-07. 4 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.13D-14 6.70D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 624 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 258.86 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 292.898 -18.975 230.070 -3.861 -38.932 253.619 324.061 -24.638 255.499 -6.568 -52.814 295.193 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT54079.300S Tue Jul 27 22:58:09 2021 3.82994718e-01 -1.24305660e+00 4.82135917e-01 2.92898155e+02 -1.89753392e+01 2.30070173e+02 -3.86124103e+00 -3.89315886e+01 2.53618992e+02 -23.3855 0.0013 0.0015 0.0024 5.8682 11.3936 18.5257 30.7015 41.0754 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -9.6532 29.2124 40.7188 63.0875 78.7562 85.9224 110.6250 141.5075 168.5695 176.7817 200.0592 218.8924 253.3082 283.5139 297.6571 339.2074 381.9032 398.5613 414.1113 434.4031 457.1982 528.4820 570.8053 597.6868 633.8414 658.4168 686.9673 694.0960 723.0055 760.3332 778.3896 818.2567 837.9458 880.1783 880.3410 891.2647 899.3412 918.7186 931.7510 947.2167 977.5628 985.1687 1024.5840 1051.9620 1052.5949 1081.0426 1113.2476 1120.5187 1129.3811 1145.4434 1175.4874 1196.1601 1228.1216 1232.8367 1254.7245 1271.8245 1287.1111 1299.0888 1317.3199 1323.0645 1333.0997 1343.3647 1376.7515 1390.8692 1397.8730 1404.7269 1408.1354 1417.3220 1468.5381 1478.1209 1482.3088 1486.2874 1491.2126 1499.9691 1511.6543 1532.6992 1593.2703 1621.9425 3008.9911 3011.5778 3026.0308 3040.5398 3054.6691 3069.9505 3075.2891 3076.8332 3079.8081 3126.1866 3195.3178 3209.0810 3213.4805 3246.0401 3262.2377 7.4927 7.2745 5.9721 4.0815 4.0716 2.0518 4.1085 5.0367 5.3743 6.8025 5.4336 3.9449 1.3661 3.5796 3.2408 5.4065 3.4323 6.4776 5.1525 3.0638 3.0926 4.8701 3.7447 3.8765 4.6468 3.9644 4.1994 4.6105 3.1640 1.4450 2.5564 3.0037 1.6222 1.4395 1.4551 1.6041 1.4141 1.6100 2.7401 6.9678 1.4066 2.1857 4.5853 3.1870 3.8798 2.0382 2.3139 2.1394 2.0009 1.9893 1.7752 1.6602 2.3223 1.7001 1.5955 1.4699 2.4301 2.1780 1.5466 2.0799 1.1631 1.6982 1.7817 1.7458 1.6267 1.5513 1.2577 2.1458 1.7676 1.0550 1.6928 1.0401 1.1622 1.5465 1.3043 3.5029 6.5711 6.1393 1.0575 1.0407 1.0710 1.0908 1.0849 1.0973 1.0683 1.1011 1.0939 1.1082 1.0885 1.0953 1.0936 1.0963 1.1001 0.0004 0.0037 0.0058 0.0096 0.0149 0.0089 0.0296 0.0594 0.0900 0.1253 0.1281 0.1114 0.0516 0.1695 0.1692 0.3665 0.2949 0.6063 0.5206 0.3406 0.3809 0.8014 0.7189 0.8159 1.0999 1.0126 1.1676 1.3087 0.9745 0.4922 0.9126 1.1849 0.6711 0.6570 0.6644 0.7508 0.6739 0.8007 1.4016 3.6834 0.7920 1.2499 2.8361 2.0779 2.5327 1.4034 1.6895 1.5827 1.5037 1.5378 1.4452 1.3995 2.0637 1.5224 1.4800 1.4008 2.3719 2.1656 1.5813 2.1451 1.2178 1.8056 1.9898 1.9898 1.8728 1.8036 1.4694 2.5397 2.2460 1.3581 2.1915 1.3538 1.5227 2.0500 1.7561 4.8483 9.8280 9.5157 5.6411 5.5611 5.7780 5.9414 5.9644 6.0933 5.9527 6.1414 6.1130 6.3812 6.5479 6.6459 6.6536 6.8062 6.8979 1.9488 1.7133 0.5578 0.7047 1.4728 0.4162 0.1107 0.9438 0.3783 0.4959 0.1933 0.8188 0.0389 0.1160 0.9713 0.8919 10.0119 4.2603 7.0008 4.2082 6.8403 2.6699 3.6690 24.9946 17.5291 15.7982 20.7991 33.5653 22.0896 13.5900 56.8391 63.6105 24.3014 38.1838 10.8261 2.7610 9.3534 10.2274 1.9902 9.7636 0.1491 6.4475 27.1003 22.8006 54.2170 12.4894 25.1647 7.5962 24.6362 70.6247 7.4901 3.4447 22.7062 23.7592 2.3096 5.7300 34.4108 2.1715 3.4203 12.6005 0.8933 4.3314 26.0185 9.6754 16.5642 19.7472 3.2291 11.7046 24.8630 2.6780 8.8305 13.7118 12.7618 87.3728 48.0492 96.8260 32.9804 51.9144 62.0799 26.5572 37.5844 29.6689 1.2480 21.4207 5.4818 67.3476 159.9146 10.9770 1.3626 0.3720 2.3105 1.6686 3.5291 0.06 0.28 0.10 0.00 -0.00 -0.02 -0.04 -0.09 0.06 -0.03 -0.02 0.10 -0.10 -0.08 0.11 -0.01 -0.09 -0.06 0.02 -0.03 -0.06 -0.02 -0.13 -0.00 -0.00 -0.06 -0.06 0.05 -0.00 -0.14 0.02 0.09 0.01 -0.02 -0.17 -0.11 0.08 0.07 -0.15 0.03 0.11 0.03 -0.02 -0.16 -0.10 -0.09 -0.13 0.06 0.00 -0.02 -0.03 -0.06 -0.01 0.13 -0.02 -0.12 -0.10 0.04 0.01 -0.02 0.01 -0.05 -0.05 -0.01 -0.13 -0.02 -0.01 -0.19 0.02 0.06 -0.04 -0.18 0.06 0.00 -0.15 -0.04 -0.28 -0.17 0.08 0.07 -0.14 0.08 0.12 -0.11 0.11 0.09 -0.20 0.05 0.22 0.09 -0.04 -0.25 -0.14 -0.11 -0.19 0.03 -0.06 0.04 0.17 -0.02 0.04 0.02 -0.11 -0.16 -0.02 0.08 0.01 0.01 0.22 -0.02 0.18 0.26 0.01 -0.08 -0.05 0.04 -0.01 -0.05 0.08 -0.02 -0.05 0.02 0.02 -0.06 0.04 0.01 -0.04 0.09 -0.05 -0.05 0.01 0.01 -0.08 0.02 0.00 -0.05 0.14 -0.08 -0.06 -0.05 0.01 -0.10 -0.03 -0.00 0.10 0.03 -0.14 -0.09 -0.07 -0.00 0.32 -0.02 0.12 -0.04 0.03 -0.03 -0.06 0.10 -0.01 -0.04 0.08 -0.04 -0.08 -0.03 0.09 -0.10 0.06 -0.02 -0.01 0.07 -0.07 -0.05 0.08 -0.03 -0.09 0.04 -0.00 -0.04 0.15 -0.10 -0.08 0.16 -0.06 -0.04 0.14 -0.10 -0.06 -0.07 0.01 -0.12 -0.05 -0.01 0.01 0.05 -0.28 0.45 -0.03 0.22 -0.01 -0.07 -0.02 -0.00 0.17 0.11 -0.07 -0.01 -0.03 0.06 0.01 0.13 -0.05 -0.09 -0.22 -0.02 -0.02 -0.01 0.04 0.04 0.02 -0.11 0.01 0.01 -0.03 -0.07 -0.03 0.15 0.00 0.01 -0.02 -0.04 -0.01 -0.04 -0.09 -0.04 0.24 0.06 0.06 -0.01 0.02 0.03 -0.04 -0.03 -0.00 -0.13 -0.07 -0.23 -0.02 0.04 0.04 0.06 -0.04 0.01 -0.00 -0.03 -0.01 0.01 0.05 0.02 0.04 0.11 0.05 -0.13 0.04 0.09 -0.18 0.03 -0.04 0.16 0.00 0.01 0.16 -0.06 -0.04 -0.05 -0.12 -0.06 0.23 0.12 0.12 0.23 0.06 0.07 0.32 0.03 0.05 -0.00 0.06 0.05 -0.04 -0.03 -0.00 -0.23 -0.10 -0.39 0.15 -0.03 0.09 -0.04 -0.02 0.04 0.07 -0.00 -0.05 0.00 -0.01 0.02 0.00 -0.03 0.01 -0.08 -0.10 -0.14 0.02 -0.01 0.10 0.02 -0.00 0.09 0.02 0.01 0.07 0.03 -0.00 0.08 -0.02 0.05 0.01 0.01 -0.01 0.04 0.06 0.01 0.08 -0.15 0.23 -0.18 0.02 -0.00 0.01 0.08 0.01 0.04 -0.05 -0.06 -0.07 0.05 0.00 0.00 -0.05 -0.08 -0.09 0.02 0.00 0.10 0.05 0.03 0.13 0.01 -0.06 0.09 0.03 0.03 0.06 0.03 0.03 0.07 0.11 -0.04 -0.06 -0.09 0.06 0.17 0.08 0.01 0.10 -0.07 0.26 -0.36 -0.33 0.32 -0.13 -0.16 0.26 -0.22 -0.00 -0.01 -0.02 0.11 0.01 0.04 -0.06 -0.05 -0.09 -0.07 -0.11 -0.12 0.05 -0.01 -0.01 0.03 -0.02 -0.01 0.00 0.02 0.00 0.10 0.17 0.16 -0.13 -0.03 -0.06 0.03 0.01 -0.01 -0.01 -0.03 -0.03 0.06 0.00 -0.02 0.03 0.02 0.00 -0.14 0.01 -0.03 0.04 0.00 -0.00 0.04 0.03 0.01 -0.16 -0.17 0.03 0.03 -0.00 -0.00 0.04 0.03 0.01 -0.13 -0.09 -0.12 0.04 0.01 -0.00 0.01 0.13 0.12 0.03 0.02 -0.00 0.04 -0.03 -0.02 -0.02 -0.12 -0.04 0.08 0.02 -0.08 0.10 -0.03 0.02 -0.29 0.05 -0.01 -0.09 0.13 -0.08 0.04 0.05 0.01 -0.22 -0.33 0.09 0.00 -0.21 0.02 -0.29 -0.12 0.03 0.03 -0.02 -0.01 0.04 0.04 0.01 -0.22 -0.22 -0.26 0.05 0.22 0.22 0.01 -0.01 -0.02 0.00 0.03 0.01 -0.02 0.02 -0.02 0.00 0.04 0.02 0.02 0.06 0.04 0.01 0.00 -0.01 0.01 -0.02 -0.00 -0.02 0.02 -0.02 0.00 -0.03 -0.03 0.06 -0.12 0.15 0.01 -0.01 -0.02 -0.01 -0.05 -0.04 -0.11 -0.00 -0.06 0.01 -0.00 -0.01 -0.01 -0.05 -0.04 -0.01 0.03 -0.00 -0.00 -0.02 -0.01 0.03 0.07 0.06 0.01 0.01 0.00 -0.09 -0.07 -0.08 0.05 0.10 -0.03 -0.03 0.04 -0.00 -0.04 0.02 -0.03 0.36 -0.11 0.21 -0.07 -0.30 0.36 -0.01 -0.07 -0.05 0.05 0.24 -0.30 -0.47 -0.04 -0.16 -0.04 -0.12 0.10 0.01 0.02 0.00 -0.01 -0.07 -0.04 -0.03 0.02 -0.03 0.06 0.09 0.10 0.06 0.04 -0.05 -0.06 -0.06 -0.01 0.04 -0.04 0.10 0.01 -0.06 0.07 -0.08 -0.14 -0.06 -0.00 0.02 -0.05 -0.01 0.05 -0.07 0.02 -0.06 0.04 0.01 0.10 -0.04 0.09 -0.08 0.09 0.01 0.06 -0.03 -0.00 0.19 0.01 0.04 -0.04 0.03 0.00 0.04 -0.01 -0.02 0.20 0.04 -0.02 -0.09 0.02 -0.02 0.08 0.01 -0.05 -0.11 -0.02 -0.04 -0.03 -0.11 -0.15 0.00 -0.15 0.04 0.20 -0.12 0.01 -0.11 0.04 0.01 -0.10 0.05 0.29 -0.03 0.18 0.01 -0.25 0.19 -0.01 0.26 0.02 0.13 0.20 -0.07 -0.20 -0.12 -0.09 0.14 -0.17 0.19 0.01 -0.03 -0.03 -0.03 0.26 0.08 -0.02 -0.10 0.02 -0.09 -0.13 -0.07 0.16 -0.01 -0.08 0.01 0.03 0.04 -0.06 0.04 0.15 -0.07 -0.11 0.08 0.03 -0.03 -0.05 0.00 0.07 0.01 0.04 0.08 0.04 -0.14 0.05 0.13 0.02 0.02 -0.07 -0.08 0.13 0.04 0.04 -0.00 -0.06 0.00 -0.05 -0.10 -0.15 -0.02 0.05 0.03 -0.03 -0.04 -0.02 -0.10 -0.10 -0.00 0.09 0.07 0.01 -0.06 -0.05 -0.02 -0.15 -0.04 -0.02 0.03 -0.04 0.09 0.08 0.06 0.01 0.01 0.07 -0.19 0.05 0.28 -0.28 0.03 0.03 -0.19 0.15 0.05 -0.06 0.23 0.03 -0.01 -0.07 -0.13 -0.19 -0.19 0.05 -0.02 -0.03 0.06 -0.31 0.05 0.04 0.05 -0.01 -0.01 -0.05 -0.15 -0.11 0.02 0.20 0.09 -0.02 -0.26 -0.11 -0.07 -0.12 -0.07 -0.04 -0.05 -0.01 0.11 0.02 0.06 0.06 0.04 0.01 -0.05 -0.05 -0.01 0.02 0.05 0.01 0.00 0.04 -0.01 0.11 -0.00 0.02 0.02 0.09 0.02 -0.00 0.03 0.02 0.02 0.20 0.07 -0.03 -0.11 -0.07 -0.01 0.01 0.03 0.04 0.32 0.13 -0.04 -0.17 -0.10 0.05 -0.04 0.05 -0.00 0.09 0.02 -0.03 0.00 -0.04 0.01 0.04 -0.01 -0.01 0.04 -0.02 0.01 0.05 -0.02 0.12 -0.06 -0.05 0.18 -0.01 0.07 0.01 0.05 0.04 -0.01 0.02 0.03 -0.06 -0.26 -0.15 0.00 0.04 0.03 -0.03 -0.01 0.00 0.00 -0.01 0.06 0.07 0.44 0.19 -0.08 -0.42 -0.22 0.07 -0.07 0.09 -0.10 0.01 -0.09 0.11 -0.07 -0.00 0.04 -0.10 -0.09 -0.21 -0.03 -0.11 -0.13 -0.08 -0.01 0.09 0.09 0.02 -0.05 -0.09 -0.01 -0.00 -0.09 0.04 -0.21 0.01 -0.03 -0.02 -0.05 -0.01 0.00 -0.06 -0.03 0.02 0.10 0.08 0.02 0.02 0.03 0.01 -0.01 -0.05 0.05 0.26 0.16 0.04 0.14 0.09 -0.09 0.07 -0.09 0.06 0.19 0.12 0.06 -0.01 0.07 -0.05 -0.06 0.01 0.06 -0.08 0.06 -0.03 -0.13 0.09 -0.22 0.11 0.10 -0.32 0.02 -0.11 -0.02 -0.10 -0.08 0.01 -0.02 -0.04 0.02 -0.05 0.01 -0.01 -0.09 -0.04 0.07 0.05 0.02 -0.01 0.05 -0.13 0.05 0.32 0.18 0.03 0.11 0.08 -0.13 0.14 -0.15 0.17 -0.03 0.15 -0.12 0.07 -0.09 -0.06 -0.10 0.20 -0.03 -0.00 -0.02 -0.01 -0.00 -0.00 0.01 0.02 0.01 0.02 -0.03 0.03 0.11 -0.15 0.16 -0.02 0.01 0.01 0.07 0.01 -0.08 0.03 -0.05 0.04 0.06 0.03 -0.10 0.08 0.04 -0.07 -0.02 0.02 -0.04 0.08 0.04 -0.09 0.07 0.08 -0.07 -0.01 0.01 -0.02 0.07 0.05 -0.07 0.01 0.01 0.01 -0.08 0.03 0.08 0.30 -0.14 0.20 0.02 -0.28 0.29 -0.02 0.04 0.05 -0.05 0.02 -0.02 -0.02 -0.13 -0.06 0.04 0.07 0.06 0.09 0.03 -0.06 -0.07 -0.29 -0.06 0.16 0.19 0.16 -0.18 0.22 -0.29 0.08 0.03 -0.10 0.07 0.11 -0.06 -0.02 0.01 -0.03 0.02 0.02 0.03 0.15 -0.01 -0.05 -0.06 0.04 -0.05 0.06 -0.04 -0.05 0.05 0.04 -0.05 -0.03 -0.02 0.04 -0.07 -0.01 0.07 -0.05 -0.14 0.18 0.07 -0.02 -0.02 -0.04 0.05 -0.00 -0.05 -0.08 0.08 -0.04 0.02 -0.02 -0.04 0.02 -0.01 0.03 0.15 0.06 -0.06 -0.02 -0.01 -0.06 -0.01 -0.01 0.02 -0.08 -0.00 -0.07 -0.01 -0.01 -0.01 0.05 0.01 -0.15 0.05 0.12 0.08 -0.15 0.19 -0.11 -0.23 0.26 0.09 -0.07 -0.11 0.17 0.04 0.04 -0.04 -0.17 -0.01 -0.04 -0.05 0.07 -0.04 0.02 -0.01 -0.03 -0.01 0.11 0.15 0.37 0.30 0.05 0.30 -0.24 -0.05 -0.04 -0.00 -0.07 -0.02 -0.01 0.03 -0.14 0.00 -0.03 0.11 0.03 0.01 0.00 -0.02 0.01 -0.01 0.03 -0.02 -0.02 -0.03 -0.01 -0.01 -0.02 0.01 0.00 0.02 -0.02 -0.01 0.02 -0.04 -0.02 0.03 -0.00 -0.01 -0.00 0.00 0.01 -0.00 -0.08 0.04 -0.04 0.01 0.01 -0.01 0.02 0.00 -0.01 0.01 0.04 0.05 0.01 0.00 -0.02 0.03 -0.00 -0.02 -0.01 -0.02 -0.01 0.03 -0.00 -0.02 0.01 0.00 0.01 -0.04 0.00 0.03 0.05 -0.00 0.08 -0.07 -0.12 0.06 0.01 -0.00 -0.02 0.02 0.01 0.01 -0.18 0.03 -0.07 -0.04 0.09 -0.12 0.03 -0.00 0.00 0.12 0.58 0.06 -0.33 -0.17 -0.22 0.33 -0.26 0.39 0.01 0.01 -0.03 0.03 -0.01 -0.03 -0.01 -0.03 -0.02 0.02 0.02 0.03 -0.01 0.01 -0.02 0.04 -0.02 0.04 -0.05 -0.14 -0.16 -0.02 -0.07 -0.10 0.02 -0.03 0.10 -0.01 0.01 0.01 -0.05 0.19 -0.06 0.00 -0.05 -0.02 0.01 0.02 0.00 -0.02 0.11 0.13 0.01 0.01 -0.01 0.02 0.01 -0.01 -0.06 0.09 0.13 0.03 0.01 -0.02 0.03 -0.01 -0.03 -0.03 -0.14 -0.06 0.04 -0.01 -0.02 0.02 0.01 0.06 0.02 -0.06 -0.07 -0.27 0.17 -0.12 0.05 0.35 -0.20 0.01 -0.02 -0.05 0.04 0.03 -0.02 0.09 0.18 0.22 -0.07 0.01 0.19 0.02 0.02 -0.00 -0.13 -0.15 0.16 0.12 0.19 0.25 -0.19 0.23 -0.04 0.02 0.02 -0.03 0.03 -0.02 -0.03 -0.05 -0.21 -0.08 0.06 0.09 0.15 0.01 0.00 0.00 -0.09 0.03 -0.05 0.02 -0.07 -0.08 0.02 -0.01 -0.07 -0.00 -0.02 0.05 0.05 -0.02 0.03 0.21 0.05 0.12 0.01 -0.00 0.02 0.01 -0.05 -0.01 0.12 0.16 0.01 -0.01 -0.02 -0.01 -0.03 -0.03 0.01 -0.06 -0.08 -0.04 -0.03 0.00 0.01 -0.04 0.04 0.05 0.01 -0.08 -0.01 -0.06 0.04 0.03 0.00 0.02 0.01 0.05 -0.03 0.01 0.35 0.12 0.21 0.12 -0.06 0.26 -0.01 0.01 0.07 -0.02 0.07 -0.02 -0.02 0.17 -0.00 0.14 0.32 0.03 -0.04 -0.04 -0.02 0.02 -0.03 -0.17 -0.17 -0.29 -0.25 -0.19 -0.19 0.26 -0.01 -0.02 0.04 -0.02 0.06 0.06 0.01 -0.13 -0.01 -0.01 0.07 0.05 0.00 -0.02 -0.00 -0.03 0.05 0.01 -0.15 -0.04 -0.05 -0.11 -0.10 0.01 0.05 0.02 0.01 0.04 0.04 0.04 0.04 -0.03 0.01 0.09 -0.01 0.03 0.05 0.25 0.12 0.08 -0.03 -0.06 0.03 0.16 0.08 0.03 0.22 0.11 0.04 -0.09 -0.10 -0.00 -0.02 -0.01 -0.03 -0.17 -0.07 -0.09 0.01 -0.07 -0.05 -0.20 -0.10 0.04 -0.05 0.06 -0.05 0.02 0.01 0.08 -0.03 0.03 0.02 -0.05 0.05 0.19 0.11 -0.17 0.22 -0.08 0.14 0.07 -0.05 -0.08 0.07 -0.02 -0.05 0.05 0.34 0.17 0.05 -0.12 -0.14 0.03 -0.13 -0.14 -0.03 -0.09 -0.04 0.01 -0.02 0.00 -0.05 -0.31 -0.14 -0.13 0.06 -0.13 0.13 -0.07 0.13 -0.01 -0.00 0.00 0.13 -0.02 0.03 0.11 -0.03 -0.03 0.08 0.05 -0.06 -0.05 -0.03 0.03 -0.11 0.03 -0.04 -0.00 -0.01 0.05 -0.18 0.02 0.01 -0.07 0.09 -0.03 0.05 -0.00 -0.02 -0.03 0.05 0.03 -0.03 0.12 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 0.06 -0.06 -0.04 -0.03 0.06 -0.08 0.02 0.00 -0.10 0.02 -0.03 0.05 -0.02 -0.17 0.04 -0.04 0.10 -0.00 0.08 -0.07 -0.03 0.18 -0.34 -0.07 0.38 -0.45 0.19 -0.22 0.03 -0.02 -0.05 0.06 0.01 -0.02 -0.01 0.18 0.03 0.03 -0.10 -0.11 0.01 -0.09 -0.09 -0.06 -0.05 -0.01 -0.03 0.02 0.06 -0.15 -0.07 -0.03 0.08 -0.17 0.06 -0.09 0.12 -0.02 0.06 -0.10 0.21 -0.16 0.02 0.01 0.06 -0.01 -0.02 0.05 0.03 -0.04 -0.03 -0.02 0.02 -0.02 -0.01 0.01 -0.04 0.01 -0.03 -0.12 0.03 0.03 -0.02 -0.01 0.04 -0.01 -0.02 -0.02 -0.02 -0.01 0.04 0.09 0.04 0.03 0.01 -0.01 -0.02 0.07 0.10 -0.18 0.15 0.04 -0.21 0.04 -0.04 0.01 0.08 0.05 -0.26 -0.02 0.04 -0.01 0.00 -0.02 0.01 -0.10 0.01 -0.04 -0.02 0.06 -0.07 -0.23 0.00 0.32 -0.34 0.14 -0.15 0.02 -0.02 -0.01 -0.01 -0.06 -0.02 0.18 0.06 0.16 0.00 -0.02 -0.00 0.02 -0.01 -0.01 0.01 -0.01 -0.03 -0.01 0.21 -0.26 0.30 0.02 -0.24 0.05 -0.09 0.03 -0.05 0.07 -0.02 -0.05 -0.07 0.17 0.03 0.01 -0.04 -0.03 0.00 0.02 -0.03 -0.04 0.03 0.01 -0.01 0.00 0.02 0.07 -0.18 0.12 -0.06 0.02 0.03 -0.04 -0.10 0.04 0.10 -0.17 -0.04 0.01 0.07 0.13 -0.00 -0.00 -0.08 0.09 -0.20 -0.04 0.09 0.09 0.10 -0.05 0.02 -0.13 0.07 -0.08 -0.03 0.01 0.00 -0.01 -0.01 0.04 0.01 -0.04 0.02 -0.11 0.07 -0.19 0.35 -0.13 -0.00 0.00 -0.23 0.19 0.07 -0.07 -0.23 0.12 -0.16 -0.01 -0.09 0.01 0.06 -0.03 0.10 0.08 -0.11 0.05 -0.25 -0.03 0.15 0.11 -0.07 0.15 0.14 0.06 0.09 0.02 0.12 -0.11 0.04 -0.27 0.09 -0.05 -0.04 0.03 -0.02 0.03 -0.06 0.02 -0.04 0.03 -0.03 -0.07 0.04 -0.04 0.03 -0.01 -0.02 0.02 0.01 -0.02 -0.02 -0.01 0.02 0.14 -0.03 -0.02 0.04 -0.05 -0.08 -0.08 0.04 0.04 0.13 -0.05 -0.01 -0.10 -0.05 0.01 0.12 -0.04 -0.03 0.04 0.08 0.06 -0.01 0.06 0.06 0.09 0.02 0.08 -0.02 -0.09 0.07 0.01 -0.03 0.00 -0.05 -0.08 0.04 -0.01 0.02 0.00 0.16 -0.03 -0.02 -0.04 -0.09 -0.13 0.10 -0.07 -0.20 -0.19 0.11 0.42 -0.40 0.09 -0.20 -0.10 -0.05 0.01 -0.08 -0.02 -0.01 0.01 0.24 0.05 -0.02 0.17 0.14 -0.02 0.14 0.13 0.16 0.05 -0.04 0.17 0.08 0.21 -0.03 -0.10 0.07 0.02 -0.06 0.01 -0.02 0.04 0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.01 0.00 -0.02 -0.03 -0.00 -0.02 -0.03 -0.00 -0.01 0.03 0.04 0.05 0.04 -0.03 -0.01 -0.03 -0.03 0.06 0.07 0.06 0.14 0.06 -0.02 -0.05 -0.03 0.07 0.20 0.09 -0.01 -0.16 -0.09 0.02 -0.02 -0.03 0.01 -0.16 -0.06 0.01 0.08 0.06 -0.01 -0.04 -0.01 0.00 0.06 0.05 -0.00 0.01 0.02 0.00 0.04 0.02 -0.06 -0.03 -0.05 -0.00 -0.01 -0.08 -0.09 0.11 0.28 -0.20 0.13 -0.06 -0.00 -0.06 -0.04 -0.02 -0.08 -0.05 -0.09 -0.46 -0.26 0.01 -0.00 -0.00 0.03 -0.00 -0.01 0.06 -0.02 -0.05 -0.02 -0.52 -0.20 0.01 0.09 0.06 -0.01 -0.08 -0.02 0.00 0.03 0.04 0.01 -0.01 -0.04 -0.01 0.01 0.02 0.00 0.01 0.03 0.02 0.05 0.04 -0.01 0.01 -0.04 0.01 -0.11 -0.17 0.14 -0.02 -0.06 -0.08 -0.14 -0.16 -0.05 -0.06 0.06 0.00 0.05 0.06 -0.05 0.27 0.16 0.03 -0.06 0.10 -0.05 0.07 0.09 -0.08 -0.01 -0.02 0.08 0.05 0.07 0.03 0.05 0.03 -0.02 -0.18 -0.11 -0.01 0.01 -0.04 0.10 -0.14 -0.19 0.31 -0.05 -0.04 0.04 -0.13 0.11 -0.09 -0.16 -0.13 -0.12 -0.23 -0.17 -0.02 0.09 0.11 -0.01 0.12 0.11 0.07 -0.12 0.14 -0.05 0.10 0.10 -0.06 0.11 0.13 -0.00 0.08 0.05 -0.12 -0.07 -0.10 0.19 0.23 0.15 0.05 0.10 0.06 -0.03 -0.02 -0.07 0.02 0.02 -0.01 0.03 -0.02 0.02 0.01 0.01 -0.00 -0.02 -0.05 -0.00 0.00 -0.03 0.03 0.10 0.14 -0.13 0.14 -0.05 -0.10 0.01 0.07 -0.04 -0.06 0.08 0.12 -0.04 -0.05 0.01 -0.15 -0.11 -0.01 -0.03 0.00 0.11 -0.01 0.03 0.03 -0.12 -0.01 -0.05 0.01 -0.08 -0.04 -0.03 -0.04 -0.00 0.02 0.21 0.04 0.00 -0.03 0.04 0.18 0.12 -0.13 0.41 -0.17 -0.17 0.03 -0.23 0.06 -0.04 0.11 0.11 -0.14 0.02 -0.14 -0.05 -0.02 0.04 -0.04 0.01 0.04 0.02 -0.13 0.14 -0.01 0.10 0.07 -0.03 0.11 0.11 0.11 0.04 -0.07 -0.20 -0.08 -0.17 0.05 -0.35 -0.18 -0.04 -0.09 -0.02 0.01 -0.02 0.05 -0.01 0.01 -0.01 -0.06 0.01 -0.02 -0.02 -0.02 -0.00 0.03 0.07 0.03 -0.01 0.03 -0.05 -0.11 -0.11 -0.04 -0.05 0.02 0.03 -0.09 -0.17 -0.08 0.04 0.11 0.03 0.04 0.05 0.02 0.06 -0.05 -0.01 0.12 0.07 0.03 -0.01 0.01 0.01 0.05 -0.12 0.01 0.07 -0.15 0.01 0.04 0.06 0.02 0.08 0.18 0.15 -0.01 0.03 -0.04 -0.19 -0.14 -0.09 -0.02 0.08 0.10 -0.09 0.05 0.12 -0.08 -0.21 -0.13 -0.04 -0.18 -0.05 0.07 0.06 0.04 0.02 0.01 0.04 0.09 -0.08 -0.05 -0.01 -0.04 -0.01 0.00 -0.04 -0.02 -0.09 0.01 0.07 0.04 -0.38 -0.07 -0.02 -0.53 -0.17 0.07 0.13 0.07 -0.02 0.01 -0.07 -0.01 0.01 -0.02 -0.08 0.02 -0.02 0.02 0.04 -0.02 0.01 -0.08 0.03 -0.01 -0.08 0.05 -0.12 0.23 -0.10 -0.09 0.04 0.02 -0.03 0.18 -0.18 -0.02 0.01 -0.03 0.01 -0.00 -0.01 0.02 -0.04 0.01 0.18 -0.07 -0.04 0.02 -0.02 -0.03 0.02 -0.01 0.11 0.16 -0.02 0.11 -0.03 -0.06 0.05 0.08 -0.12 0.04 -0.00 -0.08 0.05 -0.04 0.33 0.02 0.24 -0.03 0.02 -0.23 -0.08 0.28 -0.03 0.03 -0.32 0.10 0.15 -0.08 0.09 -0.00 0.01 -0.01 -0.12 -0.01 0.22 -0.03 0.03 0.02 -0.07 -0.06 0.03 -0.04 -0.05 -0.04 -0.01 -0.01 0.05 0.11 0.18 0.14 0.13 0.19 -0.01 -0.13 0.08 -0.01 -0.06 0.07 -0.00 -0.00 0.01 -0.02 0.00 -0.00 0.13 0.09 0.23 -0.09 -0.03 -0.16 0.08 0.12 0.09 -0.04 0.01 -0.05 0.01 0.01 -0.02 0.00 -0.10 0.11 -0.02 0.02 -0.03 -0.00 -0.00 0.00 -0.03 -0.01 -0.01 0.08 -0.01 -0.04 -0.00 0.00 0.01 -0.05 -0.00 0.04 0.06 -0.01 0.04 -0.09 -0.07 -0.19 0.03 -0.03 0.02 0.00 0.05 -0.03 -0.07 -0.06 -0.13 0.12 -0.01 -0.01 -0.05 -0.06 0.07 -0.02 -0.21 0.10 0.01 -0.15 0.13 0.04 0.02 0.03 -0.02 -0.04 0.02 0.10 -0.02 -0.03 -0.01 0.00 0.02 0.00 0.01 0.01 0.00 0.01 -0.00 -0.05 0.03 0.05 0.02 0.01 0.05 -0.36 -0.26 -0.61 -0.02 0.02 -0.08 -0.00 0.02 -0.04 0.01 0.00 -0.01 0.02 0.03 0.01 0.07 0.03 0.10 0.10 0.07 0.17 -0.03 0.01 -0.01 -0.05 0.00 0.04 -0.04 0.04 -0.11 -0.00 -0.06 0.07 0.02 0.01 0.00 0.12 -0.03 0.10 -0.17 -0.01 0.14 0.01 -0.00 -0.01 0.20 -0.02 -0.07 -0.08 0.02 -0.06 -0.07 -0.07 -0.08 -0.00 0.04 -0.03 -0.09 -0.11 -0.12 0.03 0.08 0.08 -0.04 0.02 0.06 -0.06 0.02 0.08 -0.04 0.00 -0.14 0.00 0.01 -0.08 0.00 -0.00 -0.01 0.02 0.01 -0.01 -0.15 -0.03 0.17 0.01 -0.03 -0.04 0.00 -0.03 -0.03 -0.05 -0.00 0.03 0.20 -0.08 -0.09 0.04 -0.03 -0.10 -0.21 -0.23 -0.29 -0.30 -0.28 -0.43 -0.00 0.02 -0.04 -0.00 0.01 -0.01 0.07 0.06 0.11 -0.12 -0.10 -0.17 -0.09 -0.08 -0.14 -0.06 0.03 -0.05 -0.04 0.01 0.03 -0.02 -0.02 -0.04 -0.01 -0.04 0.08 0.01 0.01 0.00 0.11 -0.06 0.11 -0.15 -0.03 0.13 0.00 -0.00 -0.00 0.20 -0.01 -0.05 -0.06 0.03 -0.05 0.03 0.03 0.04 0.01 0.01 -0.03 0.11 0.10 0.16 -0.01 0.05 -0.02 0.07 0.00 0.05 -0.11 -0.04 0.14 -0.05 -0.14 -0.06 0.01 -0.05 -0.01 0.04 0.01 0.01 0.01 -0.03 0.00 -0.12 -0.06 0.18 0.01 -0.03 -0.03 0.01 -0.02 -0.02 -0.04 0.00 0.02 0.20 -0.03 -0.05 0.06 0.01 -0.07 0.06 0.07 0.09 0.35 0.31 0.53 -0.00 0.01 -0.02 -0.01 0.00 -0.01 -0.06 -0.08 -0.06 0.03 0.06 0.03 0.01 0.04 -0.02 -0.02 0.05 -0.04 0.00 0.02 -0.04 -0.00 -0.11 0.12 0.00 0.19 0.11 -0.02 -0.00 -0.02 0.00 -0.19 -0.02 -0.05 -0.09 0.01 0.00 -0.00 -0.00 0.07 0.05 0.03 0.02 0.10 0.03 0.03 0.02 -0.01 0.01 -0.11 -0.05 -0.02 0.03 -0.05 -0.10 -0.09 -0.21 0.34 0.02 0.03 -0.14 -0.24 0.17 0.00 -0.07 0.13 -0.03 -0.08 0.10 0.23 0.04 0.08 -0.12 -0.21 0.11 -0.05 -0.34 -0.06 -0.04 -0.00 0.09 0.08 -0.02 -0.00 0.05 -0.02 -0.01 0.11 0.35 0.15 0.06 0.13 0.04 0.08 0.11 0.06 -0.04 -0.01 -0.10 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.02 -0.02 -0.02 0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.02 0.00 -0.01 0.03 -0.03 0.02 0.02 0.07 -0.02 -0.11 -0.05 -0.04 0.02 -0.05 0.01 0.06 0.03 -0.00 0.03 0.00 -0.00 0.00 -0.01 0.00 -0.02 -0.01 -0.01 -0.04 -0.03 0.01 -0.00 -0.00 0.01 0.04 0.02 -0.00 0.01 -0.01 0.03 -0.03 -0.04 0.31 0.09 0.12 -0.14 -0.31 0.12 0.04 0.01 0.01 0.06 0.04 0.10 0.46 0.05 0.09 -0.24 -0.36 0.24 0.04 0.20 0.11 -0.11 -0.01 0.23 0.22 -0.09 -0.07 0.07 -0.06 0.04 -0.02 -0.14 -0.06 -0.01 0.04 0.01 0.03 0.02 0.03 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.03 0.01 -0.01 -0.04 -0.06 -0.04 0.02 0.03 0.01 0.00 0.02 -0.01 -0.04 0.09 -0.03 0.05 0.01 -0.03 0.01 -0.02 0.16 -0.10 -0.07 -0.04 0.00 -0.07 0.04 0.01 -0.00 0.14 -0.01 -0.00 -0.02 0.01 -0.02 0.00 0.03 -0.05 0.07 0.02 -0.02 -0.11 0.02 -0.00 -0.01 0.12 0.01 0.06 -0.01 0.03 -0.02 -0.03 -0.02 -0.15 0.01 -0.12 -0.19 0.06 0.13 -0.00 0.06 -0.06 -0.00 0.13 0.02 0.23 -0.42 -0.04 -0.02 0.18 0.23 -0.23 0.12 0.26 0.23 0.12 0.05 -0.21 -0.22 0.15 0.12 0.04 0.05 -0.15 -0.04 -0.12 -0.04 -0.01 0.21 0.01 0.08 0.07 0.07 -0.02 0.02 -0.04 -0.00 0.02 -0.03 -0.03 0.01 -0.01 0.02 0.04 0.01 -0.01 -0.02 0.00 -0.00 -0.01 0.01 0.04 -0.11 0.06 0.05 -0.04 -0.00 0.03 0.06 -0.05 -0.08 0.01 0.01 -0.01 0.03 -0.03 -0.04 -0.07 0.14 0.00 0.09 -0.06 -0.02 0.02 0.00 -0.03 -0.06 0.13 0.02 0.15 -0.14 -0.02 0.00 0.01 0.15 -0.09 0.04 0.00 -0.02 0.02 0.08 -0.05 0.13 -0.13 0.04 0.04 0.14 0.02 -0.18 0.01 0.14 0.06 -0.04 0.08 -0.10 0.21 -0.01 -0.03 -0.11 -0.03 0.17 0.00 -0.41 -0.20 -0.11 0.02 0.21 0.16 -0.08 -0.06 0.04 -0.04 0.08 -0.12 0.05 0.04 -0.22 -0.31 -0.34 -0.04 -0.05 -0.03 0.00 -0.02 0.03 -0.00 0.00 -0.01 -0.01 -0.00 -0.00 0.01 0.01 0.01 -0.02 -0.00 0.01 -0.00 -0.00 -0.00 0.04 -0.03 0.02 -0.01 -0.04 0.02 0.02 -0.03 -0.07 0.00 0.10 0.05 0.01 0.03 -0.01 -0.02 -0.04 0.02 -0.02 -0.08 -0.06 -0.01 0.02 0.00 -0.02 -0.00 0.03 -0.01 -0.07 -0.08 -0.01 0.01 0.01 0.04 0.03 0.03 0.00 -0.01 0.00 -0.01 0.02 0.07 -0.12 0.00 0.03 0.05 0.02 -0.07 -0.03 0.04 0.13 -0.14 -0.04 -0.18 0.12 -0.02 -0.04 -0.03 0.00 0.08 0.09 0.47 0.24 -0.05 -0.02 0.09 0.09 -0.07 -0.07 -0.04 -0.02 0.10 -0.04 -0.01 -0.00 0.05 0.64 0.26 -0.05 -0.02 -0.06 0.01 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 0.05 0.02 0.00 0.01 0.01 -0.00 0.00 0.00 -0.02 -0.15 -0.07 -0.00 -0.01 -0.01 -0.03 -0.02 -0.04 0.01 0.06 0.03 -0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 -0.04 -0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.13 0.84 0.39 0.01 0.06 0.03 0.14 0.13 0.21 0.03 0.02 0.05 0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.01 0.02 0.02 0.04 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.01 -0.00 -0.00 -0.02 -0.01 -0.00 -0.00 -0.00 -0.00 0.01 0.01 0.00 0.05 0.02 0.00 0.00 -0.00 -0.09 -0.07 -0.13 -0.00 -0.02 -0.01 -0.01 -0.02 -0.02 0.00 0.01 0.01 -0.02 -0.01 0.00 -0.00 0.00 -0.01 -0.01 -0.00 0.04 -0.03 -0.02 -0.03 0.02 -0.01 -0.02 0.01 0.00 -0.00 0.00 0.01 0.01 -0.00 -0.02 0.00 0.01 -0.02 -0.02 -0.04 0.01 0.04 -0.05 -0.26 -0.13 0.00 0.00 -0.00 0.44 0.41 0.68 0.09 0.08 0.14 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 0.02 0.03 -0.00 -0.02 0.00 -0.01 0.01 -0.06 0.01 0.03 0.14 0.02 0.03 -0.10 0.01 -0.00 -0.00 0.04 0.01 -0.06 -0.04 -0.01 0.01 -0.01 -0.01 -0.00 -0.02 0.01 -0.02 -0.03 -0.06 0.02 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.02 -0.01 -0.01 0.01 -0.00 -0.00 -0.00 -0.01 -0.10 0.03 0.04 -0.17 -0.01 -0.08 0.26 0.26 -0.13 -0.02 -0.11 -0.34 0.21 0.03 0.21 0.03 -0.10 -0.06 -0.15 0.15 0.25 -0.01 0.02 0.01 -0.16 0.16 0.33 0.22 -0.01 0.00 0.36 -0.13 -0.16 0.03 -0.00 -0.00 0.04 0.07 0.06 0.04 -0.00 0.05 0.02 0.07 0.05 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.01 0.03 0.01 0.02 0.02 0.00 -0.00 0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.02 0.03 0.00 -0.00 0.00 -0.09 -0.08 -0.13 0.01 -0.01 -0.00 0.02 0.01 0.01 -0.02 -0.02 0.01 0.00 0.01 0.02 -0.01 0.01 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.00 0.00 -0.00 0.02 -0.00 -0.03 -0.02 0.01 0.01 -0.01 0.01 -0.01 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.10 -0.10 -0.16 0.48 0.41 0.72 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.02 0.03 0.02 0.01 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.10 0.07 0.02 0.11 -0.03 -0.02 0.02 -0.05 0.02 0.03 0.03 -0.05 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.02 -0.09 -0.01 -0.01 -0.00 0.01 -0.02 -0.00 -0.04 -0.02 -0.00 -0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.08 -0.12 0.05 0.26 0.26 0.20 -0.10 -0.17 0.10 -0.01 0.05 -0.08 0.03 0.05 -0.02 -0.14 0.24 0.28 -0.02 -0.13 -0.10 0.00 0.00 -0.03 0.15 0.11 -0.20 -0.25 0.24 0.25 0.24 0.02 -0.38 -0.01 -0.01 0.01 -0.04 0.17 0.04 0.01 0.01 0.05 -0.02 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.05 -0.01 0.07 -0.03 -0.04 -0.01 -0.03 0.02 -0.11 -0.15 0.00 0.04 -0.10 -0.15 -0.07 0.15 0.08 -0.01 0.06 0.02 0.10 0.02 -0.05 0.01 -0.01 -0.02 0.01 0.00 -0.00 -0.05 0.07 0.11 0.03 0.01 -0.02 -0.01 -0.04 0.01 -0.02 -0.00 0.01 -0.01 0.01 0.00 0.00 -0.02 0.01 -0.14 -0.20 -0.08 0.11 -0.08 -0.11 0.01 -0.21 -0.12 0.06 0.13 -0.30 0.29 0.23 0.32 0.10 0.04 -0.03 0.13 -0.06 -0.14 -0.00 -0.05 -0.03 -0.00 -0.07 -0.07 -0.14 -0.00 0.02 -0.33 0.11 0.25 0.05 -0.01 0.00 0.03 0.20 0.13 -0.02 -0.07 0.02 -0.06 0.05 0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.16 -0.04 -0.08 0.05 -0.20 0.09 -0.22 0.38 -0.08 -0.04 -0.03 -0.01 0.02 0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 -0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.00 -0.02 0.01 0.18 0.08 -0.17 -0.01 0.00 -0.00 -0.22 -0.17 0.25 -0.07 -0.04 -0.03 0.01 0.01 -0.01 0.01 0.03 0.02 0.01 -0.07 0.06 0.03 0.17 -0.05 -0.01 0.02 0.02 -0.01 0.03 0.03 -0.00 -0.03 -0.01 -0.02 0.04 0.04 0.00 0.03 0.03 0.08 -0.02 -0.06 0.02 -0.01 -0.01 0.02 0.03 0.04 0.30 -0.34 0.01 -0.07 -0.41 0.24 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 0.00 0.01 0.00 0.04 0.01 -0.01 -0.02 -0.04 -0.01 -0.01 0.01 0.03 0.02 0.01 0.00 -0.01 0.00 0.01 -0.00 -0.02 -0.11 -0.06 -0.00 0.00 0.02 -0.01 -0.02 -0.00 0.01 0.11 0.03 0.00 -0.00 -0.01 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 0.02 0.01 0.05 0.03 0.02 0.01 0.01 -0.08 -0.05 -0.02 -0.03 -0.11 0.04 -0.02 0.05 0.02 0.03 0.02 0.01 -0.05 -0.04 0.12 0.64 0.33 0.02 -0.01 -0.04 -0.05 0.01 0.02 -0.04 0.02 0.01 0.01 0.07 0.05 -0.10 -0.54 -0.28 0.02 -0.01 0.01 -0.01 0.01 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 0.02 0.03 -0.03 -0.05 0.01 0.03 0.02 -0.03 0.01 -0.12 -0.11 -0.10 0.02 0.01 0.01 0.17 0.07 0.03 -0.05 0.03 -0.03 0.02 -0.00 0.00 0.00 -0.00 0.02 0.00 -0.04 -0.01 -0.04 -0.03 -0.02 0.05 0.00 -0.04 0.02 -0.01 0.08 -0.05 0.02 0.02 -0.02 0.01 -0.01 0.02 -0.01 -0.01 -0.28 -0.18 -0.20 -0.04 0.04 0.02 -0.02 0.21 0.16 0.07 0.20 0.42 -0.14 0.25 -0.23 -0.03 0.02 0.01 -0.01 0.18 0.13 0.04 0.19 0.12 -0.09 0.14 0.18 0.05 0.07 0.09 0.24 -0.07 -0.15 0.06 0.02 -0.02 0.03 -0.19 -0.01 -0.07 0.03 0.00 0.04 -0.04 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.07 0.07 -0.01 0.34 -0.11 -0.16 -0.07 0.01 0.04 0.06 -0.04 -0.11 -0.08 0.02 0.07 0.02 -0.01 0.06 0.04 -0.00 0.00 -0.05 0.02 0.09 0.00 0.01 -0.03 -0.03 -0.02 0.03 0.05 -0.01 -0.07 -0.04 -0.01 0.03 0.01 0.02 -0.03 -0.18 0.14 0.05 0.03 -0.01 0.00 0.00 -0.10 0.05 0.02 -0.18 -0.27 -0.04 -0.07 -0.02 -0.11 0.10 0.18 0.07 0.15 0.05 -0.05 -0.27 0.07 -0.11 -0.06 -0.01 -0.04 0.14 0.12 -0.01 0.01 0.06 0.01 -0.05 0.00 0.16 -0.10 -0.14 0.06 -0.05 0.00 -0.04 -0.01 0.04 0.05 -0.00 -0.04 -0.24 0.26 -0.02 -0.31 0.28 0.05 0.00 0.01 -0.01 0.01 -0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 0.01 -0.00 -0.00 0.01 -0.04 -0.00 -0.02 -0.09 -0.05 -0.02 0.02 0.01 -0.06 0.02 0.01 -0.12 0.14 0.19 -0.02 -0.07 0.15 0.08 0.03 -0.09 0.16 -0.01 -0.12 0.06 0.03 -0.08 -0.02 -0.03 0.08 0.02 -0.02 -0.00 -0.07 0.02 -0.03 -0.00 0.01 -0.00 0.07 -0.06 -0.01 -0.02 -0.20 -0.16 0.01 -0.25 -0.19 0.01 0.06 -0.06 0.05 0.04 0.06 -0.12 0.22 0.27 -0.14 0.17 0.24 0.04 0.09 -0.14 0.19 -0.17 -0.26 0.16 -0.15 -0.26 -0.03 -0.01 0.01 -0.03 0.10 -0.19 -0.17 -0.03 0.10 0.04 -0.06 0.01 0.02 -0.01 -0.00 0.00 0.01 -0.02 0.01 -0.00 0.00 -0.02 -0.00 0.00 0.10 -0.03 -0.05 -0.02 0.01 0.01 0.02 0.08 0.08 0.05 0.04 0.02 0.03 -0.09 -0.03 -0.09 -0.01 -0.01 0.07 -0.08 -0.14 -0.03 -0.09 0.22 0.12 0.06 -0.13 -0.09 0.01 0.09 0.09 0.04 -0.11 -0.04 -0.05 0.12 -0.08 0.06 0.02 -0.10 0.03 -0.04 0.00 -0.03 0.02 0.11 0.16 0.19 0.01 0.14 0.11 0.08 0.04 -0.05 -0.03 -0.10 0.14 -0.11 -0.14 -0.12 0.12 -0.08 -0.13 0.08 -0.20 -0.19 0.03 0.06 -0.26 -0.08 0.09 0.09 -0.17 0.11 0.18 -0.03 0.03 -0.00 -0.05 0.13 -0.28 -0.25 -0.03 0.16 -0.12 0.19 -0.03 -0.10 0.10 0.01 -0.00 0.00 -0.01 0.01 -0.00 0.00 -0.01 0.01 0.02 -0.04 0.01 0.01 0.01 0.00 -0.01 0.08 -0.09 -0.09 -0.06 0.11 0.07 -0.05 0.06 0.02 0.04 0.01 0.05 0.00 -0.09 0.01 -0.00 -0.04 0.08 0.05 0.00 -0.05 -0.03 0.04 -0.01 -0.02 0.01 -0.01 -0.02 0.01 -0.02 0.07 -0.06 -0.02 -0.06 0.02 -0.02 -0.01 0.02 -0.01 0.32 -0.26 -0.24 0.11 -0.00 -0.01 -0.18 0.21 0.37 0.07 0.23 -0.20 0.08 -0.08 0.14 -0.11 -0.30 -0.24 0.06 0.04 -0.07 0.04 0.09 -0.05 -0.10 -0.03 0.13 0.11 -0.09 -0.10 -0.03 -0.04 0.12 -0.06 0.04 -0.04 -0.11 0.01 -0.01 0.11 -0.19 0.04 0.04 -0.03 -0.00 0.00 -0.00 0.00 -0.02 0.01 -0.00 -0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 0.01 -0.01 0.06 -0.03 -0.09 0.02 0.01 0.09 -0.02 0.03 0.02 0.00 0.04 -0.06 -0.06 -0.01 -0.04 -0.04 0.01 -0.00 -0.10 -0.00 0.03 0.03 -0.01 0.03 0.01 0.03 -0.07 -0.00 -0.06 0.12 0.04 -0.03 -0.01 0.20 -0.04 0.03 -0.00 0.01 -0.00 -0.17 -0.00 -0.09 -0.20 0.19 0.23 0.13 -0.00 -0.13 0.06 0.17 -0.09 0.02 -0.11 0.07 0.09 0.02 0.02 -0.08 -0.24 -0.08 -0.27 0.15 -0.15 0.10 -0.06 -0.16 -0.12 0.01 0.02 -0.11 0.06 0.00 -0.28 0.24 -0.42 -0.07 -0.07 0.14 0.06 -0.11 0.02 0.00 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.06 -0.02 0.04 0.02 -0.00 -0.01 0.01 0.01 -0.02 0.05 0.02 -0.06 -0.11 -0.12 -0.01 -0.03 0.04 0.03 0.03 -0.01 0.00 0.14 0.11 -0.02 0.00 -0.02 0.03 0.01 0.00 -0.01 -0.08 -0.09 -0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.07 -0.05 -0.02 -0.02 0.01 -0.01 -0.03 0.02 0.00 0.02 0.17 0.12 -0.15 -0.01 0.10 -0.11 -0.02 0.03 0.06 0.20 -0.10 -0.03 -0.28 0.10 0.10 0.29 0.16 0.07 0.22 0.16 -0.03 0.03 -0.05 -0.08 0.27 0.17 -0.05 0.21 0.29 0.32 -0.07 -0.30 -0.06 0.02 -0.03 0.04 0.00 -0.01 0.08 -0.06 -0.02 -0.07 0.09 0.01 0.00 -0.00 0.01 -0.01 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 0.10 -0.05 0.01 -0.09 -0.00 -0.02 -0.02 -0.01 -0.02 0.04 0.07 -0.01 0.06 -0.02 0.04 -0.09 -0.03 0.01 -0.01 -0.04 0.01 -0.04 0.04 0.03 -0.08 -0.04 -0.02 0.05 -0.01 0.01 -0.00 0.15 -0.05 0.06 -0.00 -0.00 0.00 0.29 -0.04 0.08 0.25 -0.17 -0.22 -0.21 -0.04 0.24 -0.03 -0.08 0.03 -0.00 0.04 -0.03 -0.13 -0.07 -0.05 0.12 0.28 0.06 -0.07 0.05 -0.06 -0.13 0.07 0.21 0.16 -0.02 -0.03 0.12 -0.08 0.02 -0.08 0.13 -0.24 -0.47 0.01 0.12 -0.03 0.07 -0.02 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.04 -0.02 0.01 0.00 -0.01 -0.11 0.09 0.02 0.01 0.02 0.00 -0.02 -0.02 -0.00 -0.01 -0.03 0.02 0.01 -0.00 0.00 0.02 0.01 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 -0.10 -0.02 0.08 0.00 0.00 -0.00 0.18 -0.02 -0.10 -0.00 0.00 -0.01 -0.01 -0.02 -0.00 -0.01 -0.02 -0.00 -0.01 -0.04 0.00 -0.00 -0.05 0.04 0.01 0.03 0.01 0.01 0.03 0.01 -0.02 0.00 -0.02 -0.01 0.03 0.02 -0.00 0.03 0.04 0.04 -0.01 -0.04 -0.02 0.01 -0.02 -0.00 -0.00 0.00 0.03 -0.58 0.33 0.52 -0.42 -0.10 -0.00 0.00 -0.01 0.00 -0.00 0.00 0.07 0.00 -0.05 -0.03 0.01 0.02 0.00 -0.03 0.02 -0.01 0.01 0.00 -0.02 -0.01 -0.02 -0.02 -0.01 0.01 0.15 -0.02 -0.01 0.03 0.00 0.01 0.05 -0.05 0.09 -0.05 0.01 -0.02 -0.01 -0.00 -0.01 -0.10 0.00 0.03 0.02 -0.00 -0.00 -0.05 0.05 0.00 0.00 0.01 -0.02 -0.00 -0.02 0.01 -0.06 -0.04 -0.06 0.02 -0.03 -0.03 -0.07 -0.07 0.05 -0.10 -0.36 -0.03 0.11 0.30 0.03 -0.03 0.00 0.00 0.04 0.07 0.00 -0.31 0.24 -0.32 -0.04 0.03 0.06 0.04 0.01 0.01 0.04 -0.02 -0.01 -0.34 0.16 -0.24 0.38 -0.04 -0.06 -0.09 0.18 -0.05 0.01 -0.05 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.06 -0.01 0.05 0.03 -0.01 -0.02 -0.00 0.02 -0.01 -0.01 -0.01 0.08 0.01 0.03 -0.06 0.02 -0.00 -0.04 -0.08 0.03 -0.05 0.01 -0.04 0.04 0.01 -0.00 0.01 -0.08 0.03 -0.03 -0.01 0.03 -0.02 0.01 -0.01 0.02 0.07 -0.03 0.04 0.04 -0.04 -0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.05 0.03 0.14 0.14 0.04 -0.03 -0.06 -0.11 0.05 0.07 0.30 0.06 -0.09 -0.20 -0.06 -0.12 -0.06 -0.01 0.07 0.07 -0.04 -0.25 0.15 -0.22 -0.06 -0.03 0.08 0.11 -0.06 -0.09 0.00 -0.03 0.08 0.06 -0.04 0.07 0.70 -0.08 -0.05 0.06 -0.11 0.03 -0.02 0.05 -0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.07 -0.14 0.12 0.05 0.05 -0.06 -0.10 0.03 0.05 -0.09 -0.01 -0.02 0.04 0.01 -0.04 0.04 0.09 -0.04 0.09 -0.02 0.02 -0.03 -0.03 0.01 0.02 -0.01 0.02 0.02 -0.01 0.02 0.01 0.03 -0.00 -0.04 0.00 0.01 -0.03 0.01 -0.02 0.07 -0.04 -0.02 -0.00 0.00 -0.01 0.04 -0.00 -0.02 -0.20 0.18 0.19 0.03 0.07 0.02 -0.00 0.08 0.07 0.02 0.13 0.05 -0.05 -0.03 -0.08 -0.05 0.02 0.05 -0.02 0.01 -0.00 0.01 0.00 0.00 -0.00 -0.06 -0.01 0.03 -0.05 -0.07 -0.05 0.01 0.07 -0.15 0.08 -0.12 -0.17 0.03 -0.00 -0.08 0.53 -0.28 0.35 -0.38 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.05 -0.04 -0.01 -0.01 0.05 -0.02 -0.06 -0.02 0.05 0.09 -0.02 -0.03 -0.04 -0.01 0.06 -0.04 0.03 0.01 -0.12 0.04 -0.01 0.01 0.03 -0.02 -0.03 0.02 -0.03 -0.03 0.02 -0.03 -0.01 -0.03 0.01 0.05 -0.00 -0.01 0.04 -0.02 0.03 -0.00 0.02 -0.01 0.01 -0.01 0.01 0.01 -0.03 0.01 0.42 -0.12 -0.09 -0.06 -0.07 -0.01 -0.00 -0.03 -0.02 -0.04 -0.15 -0.09 0.11 0.16 0.09 0.08 -0.03 -0.07 -0.02 -0.01 0.03 -0.04 0.04 -0.03 0.03 0.05 -0.02 -0.06 0.05 0.08 0.03 0.01 -0.07 0.21 -0.11 0.18 0.24 -0.04 0.00 -0.11 0.46 -0.20 0.27 -0.35 0.02 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 -0.02 0.02 0.01 -0.03 0.01 0.00 0.02 -0.02 -0.07 -0.01 -0.00 0.04 -0.02 0.01 0.03 0.01 -0.00 0.01 -0.03 0.09 -0.06 0.05 -0.08 0.04 0.00 -0.02 -0.02 0.02 -0.05 0.05 -0.04 0.06 -0.03 0.01 -0.02 0.03 0.00 -0.01 -0.00 -0.01 0.01 -0.01 -0.02 0.04 0.01 0.02 -0.02 0.34 0.01 0.08 -0.01 -0.25 -0.25 -0.04 0.32 0.30 -0.01 -0.03 0.07 -0.03 -0.01 -0.04 0.25 -0.09 -0.16 -0.22 0.04 0.26 -0.13 0.12 -0.17 0.18 -0.01 -0.22 -0.23 0.05 0.09 -0.10 0.10 -0.10 -0.02 0.01 -0.01 0.07 -0.00 -0.02 0.02 -0.09 0.04 -0.09 0.14 -0.03 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.04 -0.01 -0.00 -0.05 0.03 -0.01 0.03 -0.01 -0.01 -0.05 -0.11 0.01 -0.01 -0.01 0.02 0.05 0.05 -0.02 0.00 0.05 0.00 -0.05 0.02 -0.01 0.01 -0.02 -0.00 0.01 -0.02 -0.00 0.04 -0.03 0.00 0.01 -0.01 0.02 -0.00 -0.00 -0.03 0.01 0.01 0.01 -0.00 0.01 0.03 0.03 -0.04 0.29 0.35 0.40 -0.08 0.28 0.29 0.01 0.03 0.02 -0.08 -0.39 -0.01 0.01 0.05 0.04 -0.15 0.15 0.20 0.05 -0.01 -0.07 -0.08 0.09 -0.10 -0.07 -0.06 0.07 0.09 -0.05 -0.09 -0.02 -0.03 0.11 0.12 -0.07 0.12 -0.02 0.00 0.00 -0.03 -0.04 0.03 -0.11 0.20 -0.04 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.10 0.07 -0.01 -0.14 0.09 -0.10 0.06 0.03 0.04 0.00 0.03 -0.03 0.02 0.03 -0.00 0.03 -0.06 0.01 0.03 -0.07 0.02 0.03 0.01 -0.03 -0.00 0.02 0.01 -0.02 0.03 -0.02 -0.02 0.00 0.02 -0.01 0.03 -0.03 -0.00 0.01 0.02 0.01 -0.02 0.01 0.01 -0.03 0.12 0.08 -0.13 -0.02 -0.21 -0.22 0.03 -0.14 -0.12 0.02 -0.15 -0.13 -0.03 -0.02 -0.01 0.12 0.37 -0.05 0.05 -0.11 -0.13 0.03 -0.04 -0.05 0.05 -0.05 0.08 0.00 0.06 0.00 -0.00 0.03 0.06 0.05 -0.01 -0.06 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.02 0.15 -0.08 -0.29 0.59 -0.16 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 -0.00 -0.01 0.01 -0.02 0.00 0.01 0.01 -0.00 -0.01 -0.00 -0.00 0.03 -0.00 0.01 0.00 -0.08 -0.00 0.04 0.01 -0.00 0.01 0.19 -0.01 -0.04 -0.06 0.04 -0.06 -0.02 0.01 -0.02 -0.06 0.04 -0.07 0.08 -0.00 -0.02 0.00 0.00 -0.01 -0.10 -0.05 0.14 0.01 0.01 -0.01 0.06 -0.03 -0.04 -0.01 0.00 0.03 0.08 -0.05 -0.16 0.01 0.02 -0.01 0.01 0.03 0.00 -0.06 0.08 0.09 0.06 -0.12 -0.14 0.36 -0.28 0.42 -0.05 0.01 0.06 0.06 -0.00 -0.02 0.03 -0.03 0.02 -0.36 0.26 -0.42 0.12 -0.00 -0.03 -0.00 0.04 -0.02 -0.02 0.05 -0.02 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.02 -0.00 0.02 0.01 0.00 -0.01 0.00 0.01 -0.00 -0.05 0.04 -0.02 0.03 0.00 0.06 0.02 0.00 -0.02 0.01 -0.07 0.13 0.02 0.03 0.03 0.01 0.00 -0.01 -0.01 0.02 -0.04 -0.04 0.00 -0.03 -0.04 0.03 -0.05 0.06 0.00 -0.02 0.01 -0.01 -0.00 0.01 -0.01 0.02 -0.00 -0.00 0.00 -0.09 -0.21 -0.31 -0.12 -0.10 -0.07 0.12 -0.24 -0.24 0.02 0.08 0.02 -0.03 0.05 -0.06 -0.02 0.06 0.06 0.13 -0.30 -0.32 -0.25 0.20 -0.32 -0.06 0.05 0.07 0.11 0.00 0.00 0.09 -0.05 -0.02 0.21 -0.15 0.24 -0.20 0.02 0.01 0.01 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.07 0.05 -0.06 -0.05 -0.04 0.05 -0.10 -0.06 0.10 0.03 0.05 0.02 0.01 -0.06 -0.04 -0.04 -0.06 0.01 -0.01 -0.04 0.05 -0.01 -0.05 -0.05 0.01 0.00 -0.00 -0.01 0.01 -0.02 0.02 0.03 -0.00 -0.01 0.02 -0.03 0.03 -0.00 -0.01 0.06 0.06 -0.07 -0.00 -0.01 0.02 0.08 -0.01 -0.04 -0.28 -0.03 -0.11 -0.04 0.14 0.16 -0.06 0.30 0.26 0.12 0.44 -0.06 -0.00 -0.19 0.07 -0.07 0.26 0.27 -0.07 0.13 0.15 -0.09 0.06 -0.12 -0.02 -0.07 0.03 -0.04 -0.03 -0.06 -0.10 0.03 0.09 0.10 -0.06 0.10 -0.07 0.01 0.01 0.03 0.19 -0.13 -0.06 0.16 -0.05 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 0.00 -0.01 -0.01 -0.01 0.02 0.02 -0.03 0.04 -0.00 -0.01 -0.01 0.01 0.02 -0.04 -0.01 0.01 -0.03 -0.02 0.00 0.00 0.01 -0.01 0.02 -0.02 0.02 -0.03 0.02 -0.02 0.03 -0.04 0.00 0.01 -0.01 -0.00 0.01 0.01 0.01 -0.02 -0.01 -0.00 0.00 0.19 -0.04 0.02 -0.02 -0.31 -0.27 -0.00 0.32 0.25 0.00 0.03 0.03 0.03 0.04 0.01 -0.05 0.41 0.38 0.05 -0.38 -0.32 0.03 -0.02 0.04 -0.08 0.01 0.09 0.08 -0.03 -0.06 0.01 -0.02 0.03 -0.05 0.04 -0.06 0.10 -0.01 -0.01 -0.00 -0.01 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.03 -0.05 0.07 0.04 -0.00 -0.02 0.06 0.06 -0.07 0.06 0.05 0.03 -0.02 -0.06 -0.02 -0.02 -0.02 -0.05 -0.02 -0.01 0.01 0.01 -0.06 -0.05 0.01 -0.00 0.00 -0.01 0.01 -0.01 0.03 0.02 -0.00 -0.01 0.01 -0.02 0.02 -0.00 0.00 -0.05 -0.05 0.06 -0.00 -0.00 0.01 -0.05 0.03 0.01 -0.09 -0.24 -0.33 -0.06 0.19 0.24 -0.04 0.17 0.12 -0.04 0.02 0.05 0.20 0.54 -0.02 -0.08 0.23 0.23 -0.08 0.24 0.24 -0.00 -0.01 -0.01 -0.02 -0.06 0.05 -0.07 0.00 -0.03 -0.11 0.03 0.10 0.05 -0.03 0.05 -0.03 -0.00 0.01 -0.06 -0.03 0.06 0.03 -0.07 0.01 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.08 -0.02 -0.03 0.01 -0.07 0.03 0.04 0.04 -0.05 0.05 -0.03 -0.03 0.01 0.01 -0.03 -0.05 -0.06 0.01 -0.01 -0.01 0.01 -0.02 0.06 0.05 0.01 -0.01 0.01 -0.02 0.01 -0.01 -0.02 -0.02 0.00 -0.02 0.01 -0.02 0.03 -0.01 0.00 -0.08 -0.05 0.08 0.00 -0.00 0.00 -0.05 0.09 -0.02 -0.30 0.30 0.30 0.06 -0.04 -0.07 -0.07 0.14 0.18 0.11 0.46 -0.04 0.12 0.15 0.09 0.07 -0.18 -0.19 0.05 -0.20 -0.21 -0.01 -0.00 -0.00 0.03 0.06 -0.05 0.07 -0.01 0.02 0.07 -0.01 -0.08 0.06 -0.05 0.08 -0.09 0.00 0.02 -0.16 0.25 -0.04 0.13 -0.12 -0.02 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.07 0.02 0.05 -0.01 0.08 -0.04 -0.03 -0.03 0.04 0.02 0.00 -0.04 0.01 -0.04 -0.04 -0.01 -0.09 -0.01 -0.00 0.01 -0.01 -0.02 0.05 0.06 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.02 -0.00 -0.01 0.00 -0.00 0.01 -0.00 0.00 0.05 0.05 -0.06 0.00 0.00 -0.01 0.05 -0.10 0.03 0.09 0.17 0.17 -0.03 0.15 0.15 -0.04 0.15 0.14 -0.01 0.15 0.19 0.29 0.61 0.06 0.06 -0.18 -0.18 0.05 -0.17 -0.18 0.01 -0.01 0.02 0.02 0.05 -0.05 0.07 -0.00 0.02 0.05 -0.02 -0.05 0.00 -0.01 0.02 -0.04 0.00 0.01 0.13 -0.23 0.05 -0.14 0.11 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.03 0.03 -0.02 0.01 -0.03 0.01 -0.00 0.00 -0.00 -0.12 0.05 -0.03 0.02 -0.03 0.01 -0.01 -0.08 0.01 0.03 -0.01 0.02 0.01 -0.01 0.01 -0.04 0.03 -0.04 0.07 -0.02 0.02 0.00 0.00 -0.00 0.06 -0.03 0.04 -0.08 0.03 -0.03 -0.01 -0.03 0.02 -0.01 -0.01 0.02 -0.01 0.03 -0.01 0.57 -0.07 -0.08 -0.15 0.20 0.22 0.08 -0.16 -0.19 0.13 0.47 0.02 0.01 0.11 -0.01 -0.01 -0.04 -0.02 0.01 0.04 0.02 -0.02 0.05 -0.09 -0.00 -0.01 0.00 0.00 0.02 0.02 0.01 -0.02 0.03 -0.16 0.13 -0.23 0.20 0.01 -0.07 -0.05 0.13 -0.04 0.06 -0.06 -0.01 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.01 -0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.03 0.03 0.04 0.02 -0.09 -0.08 0.01 0.07 -0.01 -0.01 -0.02 0.03 -0.03 0.06 0.07 -0.05 0.02 -0.02 0.04 0.00 -0.01 -0.02 -0.01 0.00 0.06 -0.01 -0.00 -0.04 0.02 -0.02 -0.00 -0.00 0.00 -0.02 -0.02 0.05 -0.01 0.02 -0.01 -0.16 -0.20 -0.26 -0.03 0.28 0.30 -0.04 0.34 0.24 -0.08 -0.31 -0.05 -0.10 -0.24 -0.02 0.06 -0.18 -0.17 0.06 -0.23 -0.24 0.02 0.01 -0.04 0.04 0.04 -0.10 0.12 -0.04 -0.01 0.10 -0.02 -0.08 -0.04 0.06 -0.12 0.22 -0.00 -0.06 -0.01 0.01 -0.00 0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.00 -0.00 0.00 -0.02 0.03 0.03 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.09 -0.05 -0.10 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.00 0.00 0.02 0.02 0.02 0.01 0.04 0.02 -0.00 -0.02 -0.00 -0.01 -0.03 -0.00 0.01 -0.09 -0.08 0.01 -0.09 -0.08 0.00 0.00 -0.00 -0.15 0.18 0.51 -0.32 0.38 0.27 -0.46 -0.04 0.30 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 0.01 -0.02 0.00 -0.02 0.01 -0.00 0.00 0.00 -0.07 0.03 0.05 0.02 -0.07 -0.04 0.01 0.01 0.00 -0.00 0.05 -0.10 -0.01 0.02 0.03 0.12 -0.04 0.04 -0.08 -0.00 0.03 -0.01 -0.00 -0.00 -0.11 0.01 0.02 0.08 -0.04 0.05 0.00 -0.02 0.01 0.03 0.06 -0.13 -0.01 0.03 -0.01 0.54 -0.23 -0.16 -0.07 0.23 0.26 0.02 0.13 0.06 0.01 -0.01 -0.01 -0.10 -0.20 -0.03 0.01 -0.08 -0.07 0.02 -0.09 -0.09 -0.00 -0.07 0.14 0.01 0.01 -0.04 0.05 -0.00 0.00 0.03 -0.01 -0.01 0.03 -0.10 0.21 -0.43 0.00 0.14 -0.02 0.07 -0.03 0.05 -0.04 -0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.09 0.14 -0.01 0.03 -0.06 0.01 -0.03 -0.01 0.02 0.02 -0.01 0.00 -0.01 0.00 -0.00 0.04 -0.06 0.07 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.00 0.08 -0.09 -0.00 0.01 -0.00 0.01 -0.02 0.04 -0.01 -0.05 0.02 0.04 0.06 -0.03 -0.01 0.00 0.07 0.01 0.17 -0.26 -0.48 -0.43 0.44 -0.39 -0.01 0.00 -0.00 -0.01 -0.02 0.00 0.03 -0.02 0.03 0.00 0.02 0.00 0.01 -0.01 -0.01 -0.01 0.01 -0.02 0.03 -0.02 0.03 0.03 -0.00 0.00 0.03 0.14 -0.11 0.11 -0.10 -0.02 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.00 0.00 0.00 0.00 -0.01 0.00 -0.00 -0.05 -0.01 0.02 0.01 0.00 -0.00 0.00 -0.00 0.01 0.02 0.02 0.00 0.00 -0.00 0.01 0.01 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.01 -0.17 0.01 -0.03 -0.07 -0.10 0.11 -0.00 -0.02 -0.01 -0.01 0.01 -0.01 0.51 -0.01 0.10 0.20 0.33 -0.34 -0.01 -0.00 -0.01 -0.15 -0.33 0.20 -0.38 -0.07 -0.14 0.20 0.01 -0.14 -0.02 0.01 -0.02 -0.03 0.00 0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.08 0.12 -0.03 0.04 -0.08 0.03 -0.02 -0.03 0.03 0.01 -0.01 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.06 -0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.07 -0.06 -0.01 -0.01 -0.00 0.00 -0.04 0.09 -0.02 -0.03 0.00 -0.00 -0.03 -0.02 -0.03 -0.01 -0.05 0.01 -0.28 -0.23 0.63 0.48 -0.09 0.31 -0.02 0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 -0.02 0.00 0.01 -0.00 0.01 0.00 0.00 -0.01 -0.00 0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.00 0.05 0.10 -0.08 0.17 -0.16 -0.02 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.02 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.02 0.03 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 0.01 -0.02 -0.02 -0.00 0.03 0.02 0.00 -0.01 -0.01 -0.01 0.01 -0.01 0.04 -0.00 -0.03 -0.03 0.01 0.02 0.01 -0.01 0.01 0.00 -0.42 -0.27 0.04 0.36 0.33 0.34 -0.39 0.48 0.01 -0.01 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.00 0.00 0.04 0.02 -0.01 0.00 0.00 0.00 -0.04 0.01 -0.00 -0.03 -0.03 -0.01 0.02 0.01 -0.02 0.02 -0.01 0.03 -0.02 -0.03 -0.01 0.02 -0.02 0.03 0.03 0.00 -0.01 0.00 -0.00 0.00 -0.03 0.01 -0.01 0.00 -0.00 0.00 -0.04 0.00 -0.00 -0.39 0.02 -0.09 -0.15 -0.25 0.26 0.01 -0.03 -0.05 -0.04 0.01 -0.03 0.24 0.03 0.11 0.08 0.22 -0.12 -0.07 0.04 -0.07 0.16 0.36 -0.21 0.41 0.08 0.17 -0.23 -0.02 0.16 -0.09 0.06 -0.09 -0.12 0.02 0.00 -0.00 0.00 -0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.04 0.01 -0.00 -0.03 -0.01 0.01 -0.00 -0.00 -0.01 0.10 -0.01 -0.00 -0.05 -0.04 0.01 -0.05 -0.02 0.05 -0.03 0.03 -0.06 -0.01 -0.02 -0.00 -0.05 0.05 -0.08 -0.06 -0.01 0.03 -0.00 0.01 -0.00 0.06 -0.03 0.04 -0.00 0.01 -0.00 0.08 -0.02 -0.01 0.23 -0.00 0.07 0.10 0.14 -0.18 -0.01 0.05 0.07 0.04 -0.03 0.03 0.38 0.03 0.14 0.14 0.32 -0.22 0.22 -0.14 0.22 0.10 0.24 -0.12 0.26 0.03 0.09 -0.15 -0.00 0.08 0.21 -0.13 0.21 0.26 -0.03 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.01 -0.01 -0.01 -0.06 -0.02 0.03 0.00 0.00 0.00 -0.06 0.00 0.02 -0.03 -0.02 0.00 0.03 0.01 -0.04 0.02 -0.02 0.04 -0.01 -0.01 -0.00 0.03 -0.04 0.07 0.04 0.00 -0.02 0.00 -0.00 -0.00 -0.03 0.02 -0.04 -0.00 -0.00 0.00 -0.04 0.01 0.02 0.59 -0.07 0.09 0.21 0.36 -0.35 -0.00 -0.01 0.00 0.01 0.01 0.00 0.22 0.02 0.08 0.08 0.17 -0.13 -0.19 0.15 -0.21 0.04 0.08 -0.06 0.10 0.02 0.04 -0.04 -0.01 0.03 -0.15 0.09 -0.14 -0.17 0.02 0.01 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.11 0.07 0.07 -0.10 0.01 0.02 -0.16 0.08 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.03 0.26 -0.14 -0.00 0.00 -0.00 -0.13 0.21 -0.04 0.00 0.01 0.01 -0.02 0.00 -0.00 -0.01 -0.01 0.02 0.08 0.08 -0.16 -0.10 0.17 -0.11 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.18 -0.55 0.20 0.39 -0.41 -0.03 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.03 -0.01 0.03 -0.01 -0.01 -0.00 0.00 -0.00 -0.00 0.14 0.11 -0.27 -0.00 -0.00 -0.00 -0.20 -0.02 0.11 -0.03 -0.09 0.20 0.00 0.00 0.00 0.05 0.07 -0.17 0.27 0.04 -0.18 -0.00 0.00 -0.00 -0.20 -0.12 0.31 -0.00 0.00 0.00 0.28 -0.04 0.04 0.11 -0.02 0.01 0.02 0.07 -0.03 0.01 0.02 0.00 -0.01 -0.02 -0.00 0.01 0.01 0.01 0.00 0.02 0.00 -0.35 0.14 -0.15 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.20 -0.01 -0.04 -0.41 0.11 -0.10 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.00 -0.01 -0.01 0.20 -0.07 0.09 0.00 -0.00 0.00 -0.26 0.05 -0.03 -0.27 0.14 -0.22 -0.00 -0.00 -0.00 0.21 -0.12 0.18 0.27 -0.07 0.06 0.00 -0.00 0.00 -0.10 0.06 -0.09 0.00 -0.00 -0.00 0.00 -0.01 -0.03 -0.04 0.01 0.01 -0.00 -0.03 -0.02 -0.00 0.04 0.03 0.02 0.01 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.26 -0.25 0.41 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.17 0.15 -0.27 -0.28 -0.03 0.16 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.04 -0.04 0.03 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.08 0.07 -0.06 0.01 -0.03 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.09 0.56 -0.54 0.39 -0.08 0.20 0.00 0.00 -0.00 0.22 -0.04 0.10 0.02 0.13 -0.12 -0.10 -0.23 -0.12 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.02 0.02 -0.01 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.03 0.01 0.03 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 0.00 -0.00 -0.05 0.01 -0.02 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.04 -0.25 0.24 -0.16 0.04 -0.08 0.00 -0.00 -0.00 0.49 -0.11 0.23 0.06 0.41 -0.41 -0.15 -0.36 -0.19 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.07 -0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 -0.02 0.02 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.02 0.03 0.23 -0.22 0.78 -0.16 0.38 -0.02 0.01 -0.01 0.01 -0.00 -0.01 0.03 0.15 -0.14 -0.22 0.04 -0.10 -0.01 -0.00 0.01 0.10 -0.02 0.04 -0.00 -0.00 0.00 -0.01 -0.04 -0.02 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.00 -0.02 -0.02 0.01 0.00 -0.00 0.00 0.00 0.00 0.00 -0.05 0.03 -0.05 0.00 0.00 -0.00 0.00 0.00 -0.00 0.02 -0.01 0.02 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.06 0.06 0.05 0.27 -0.26 0.18 -0.04 0.09 -0.01 0.00 -0.00 0.01 -0.00 -0.01 -0.05 -0.25 0.23 0.67 -0.12 0.32 -0.01 -0.00 0.01 -0.21 0.04 -0.10 0.03 0.16 -0.15 -0.02 -0.06 -0.02 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.06 0.05 -0.01 0.02 -0.02 -0.00 -0.00 -0.01 0.00 -0.00 0.00 -0.01 0.01 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 -0.01 0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.08 0.67 -0.58 -0.05 -0.24 0.21 0.14 -0.02 0.07 0.11 -0.03 0.03 -0.08 0.02 0.11 -0.01 -0.05 0.05 0.10 -0.02 0.05 0.01 0.00 -0.01 -0.11 0.02 -0.05 0.01 0.07 -0.07 -0.00 -0.01 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.02 0.01 0.01 -0.03 0.03 -0.00 0.00 -0.02 0.00 -0.00 0.00 -0.01 0.01 -0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 0.04 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.02 0.19 -0.17 0.07 0.32 -0.30 -0.15 0.03 -0.06 0.15 -0.04 0.05 -0.10 0.03 0.14 -0.01 -0.06 0.07 0.13 -0.03 0.06 -0.01 -0.00 0.01 0.48 -0.09 0.21 -0.08 -0.40 0.40 -0.03 -0.04 -0.04 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 -0.06 0.00 -0.00 0.00 0.01 -0.01 0.01 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 -0.02 0.02 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.01 -0.09 0.07 0.03 0.15 -0.14 -0.08 0.01 -0.04 0.55 -0.15 0.18 -0.38 0.12 0.52 0.02 0.09 -0.08 -0.13 0.02 -0.06 -0.01 -0.00 0.00 -0.17 0.03 -0.07 0.03 0.18 -0.18 0.03 0.06 0.04 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.07 -0.03 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.03 -0.02 0.00 0.02 -0.02 0.01 -0.00 0.00 -0.04 0.01 -0.01 0.03 -0.01 -0.04 0.01 0.04 -0.03 0.11 -0.02 0.05 -0.00 -0.00 0.00 0.35 -0.09 0.16 0.02 0.20 -0.23 0.28 0.71 0.37 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.02 0.02 0.02 -0.04 0.05 0.00 -0.00 0.02 -0.00 -0.00 0.00 0.02 -0.02 0.02 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 -0.02 0.02 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.04 0.26 -0.23 0.10 0.46 -0.43 -0.29 0.05 -0.13 -0.21 0.06 -0.07 0.15 -0.05 -0.21 0.03 0.16 -0.15 -0.22 0.04 -0.10 -0.02 -0.00 0.01 -0.23 0.05 -0.10 0.04 0.18 -0.18 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.09 0.03 0.03 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 0.01 -0.00 0.01 0.67 -0.18 0.23 0.38 -0.12 -0.54 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 -0.01 0.04 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.02 -0.05 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.64 0.13 -0.47 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 0.02 0.00 -0.02 0.05 -0.26 0.52 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.04 0.01 -0.03 -0.00 0.00 -0.00 0.01 0.00 -0.00 -0.01 0.03 -0.06 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.01 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.46 -0.09 0.34 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.08 -0.02 0.06 0.08 -0.36 0.71 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.07 -0.01 0.05 -0.00 0.00 -0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.06 -0.01 0.05 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.79 0.15 -0.58 0.01 -0.03 0.06 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 0.05 0.04 -0.06 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.07 0.00 0.04 -0.58 -0.47 0.66 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.08 0.00 0.05 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.01 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.83 -0.02 -0.54 -0.05 -0.04 0.05 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.96885 34.96885 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 283.06430 4899.10383 7375.32711 8575.86449 0.99876 -0.04253 -0.02586 0.0447 0.99495 0.0899 0.0219 -0.09095 0.99561 asymmetric 1 0.01768 0.01174 0.01010 0.36838 0.24470 0.21044 690319.8 42.03 58.59 90.77 113.31 123.62 159.16 203.60 242.53 254.35 287.84 314.94 364.45 407.91 428.26 488.04 549.47 573.44 595.81 625.01 657.81 760.37 821.26 859.94 911.96 947.31 988.39 998.65 1040.24 1093.95 1119.93 1177.29 1205.62 1266.38 1266.61 1282.33 1293.95 1321.83 1340.58 1362.83 1406.49 1417.44 1474.15 1513.54 1514.45 1555.38 1601.71 1612.18 1624.93 1648.04 1691.26 1721.01 1766.99 1773.78 1805.27 1829.87 1851.87 1869.10 1895.33 1903.59 1918.03 1932.80 1980.84 2001.15 2011.23 2021.09 2025.99 2039.21 2112.90 2126.69 2132.71 2138.44 2145.52 2158.12 2174.93 2205.21 2292.36 2333.61 4329.27 4332.99 4353.78 4374.66 4394.99 4416.97 4424.66 4426.88 4431.16 4497.89 4597.35 4617.15 4623.48 4670.33 4693.63 0.262929 0.279077 0.280021 0.217429 -1589.088434 -1589.072285 -1589.071341 -1589.133934 175.124 61.155 131.738 0.000 0.000 0.000 0.889 2.981 42.820 0.889 2.981 34.093 173.346 55.193 54.825 1 0.593 1.984 5.882 2 0.594 1.981 5.224 3 0.597 1.972 4.358 4 0.600 1.963 3.922 5 0.601 1.959 3.751 6 0.606 1.941 3.258 7 0.615 1.912 2.783 8 0.625 1.881 2.451 9 0.628 1.871 2.362 10 0.638 1.840 2.133 11 0.647 1.812 1.968 12 0.664 1.757 1.707 13 0.682 1.704 1.512 14 0.691 1.678 1.430 15 0.719 1.597 1.216 16 0.751 1.509 1.032 17 0.765 1.473 0.968 18 0.778 1.440 0.912 19 0.795 1.395 0.844 20 0.815 1.345 0.774 21 0.883 1.187 0.591 22 0.927 1.094 0.503 23 0.956 1.037 0.454 0.848620e+21 20.928713 48.190143 0.719446e+06 5.856998 13.486237 0.100000e+01 0.000000 0.000000 0.187190e+09 8.272282 19.047632 0.630135e+07 6.799434 15.656274 tanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1589.3513625 9.812E-10 6.288E-6 0.2629289 0.2790772 -1589.0722853 -1589.0713411 -1589.133934 -0.1884687,-5.3818324,5.5703011,-0.2341229,-1.1876551,-7.0175386 C01 [X(C13H15Cl2N3)] -0.9533149 0.7292768 0.695468 -0.2817342 -0.0290781 0.3157804 -0.0207666 -0.1037788 0.0201846 0.3373482 0.0046132 -0.9421903 -1.0991397 -0.2157483 0.0993949 -0.1989219 -0.1295117 0.0145553 0.0861596 0.0153248 -0.1506817 -0.1545895 0.122391 0.2110456 0.0877439 -0.4376324 -0.2018039 0.3680058 -0.3429324 -0.4601051 -0.6546976 0.2530175 0.0757712 0.1195898 -0.3326062 0.0036574 -0.1184753 0.1721943 -0.1223068 -0.632211 0.1039392 -0.0263961 0.1133593 -0.5877607 -0.1714233 -0.016156 -0.305627 -0.7761761 0.2658427 0.0185763 0.0937765 -0.0970191 0.0731215 0.0121953 0.0637676 -0.0491825 0.0588916 0.1427404 -0.0273691 -0.0559718 -0.0221278 0.0235549 0.0289105 0.0077286 0.0411314 0.0999311 0.1334093 -0.1538744 -0.1940988 0.0405549 0.5637625 0.1828695 -0.2348678 0.3438986 0.5017771 0.1380712 0.1209287 0.1186884 0.1208864 -0.0769337 0.0267159 -0.036403 0.001739 -0.3970297 0.1493951 0.0165575 -0.0377253 -0.0213468 0.1197864 0.0301395 -0.0692155 0.0355979 0.1776136 0.3115386 0.0511125 -0.4614563 0.04276 -0.038787 -0.0161007 -0.4128743 0.0115411 1.3397795 -0.0057384 0.0107499 -0.0944036 0.0217723 -0.1144344 -0.0065334 0.0093729 0.0127401 0.0569125 0.11352 0.0335929 -0.0535172 0.0540636 0.0586148 0.0429746 -0.0376743 0.0378936 0.0863922 -0.4528434 -0.0652115 0.1789372 -0.065086 -0.1060587 0.0321958 0.1719785 0.0302658 -0.2949377 -0.3594582 -0.0576356 -0.0312233 -0.0546265 -0.140807 0.002721 -0.0355549 0.0017952 -0.0440338 0.3210565 -0.3301679 -0.274446 -0.1848817 0.4049271 0.2922888 -0.2173749 0.3208008 0.4089149 1.5164856 0.3184122 -0.1108181 0.3063954 0.0273204 -0.0096656 -0.1451251 -0.0146098 0.2160422 0.5625192 -0.1073443 0.1899842 -0.1584135 0.0693758 0.0828098 0.1937233 0.0578954 0.3529545 0.0051577 -0.0078831 0.0240993 0.0421709 -0.0187609 -0.1032976 0.0676699 -0.0449608 -0.0528671 0.0506676 0.0563623 0.0700614 0.0471871 0.0197909 -0.0523316 0.0453767 -0.0809537 -0.1265186 -0.2208431 -0.0976571 0.0074344 -0.0541439 0.0095096 0.0296499 0.0101053 0.0329038 0.0616818 -0.0948611 -0.0249226 0.0753589 -0.128579 -0.0030143 -0.044948 0.0003408 -0.0750712 0.0740926 0.0555392 0.0877418 -0.0955722 0.1000791 0.0122103 0.0085878 -0.0194663 -0.0017955 -0.0451118 0.0361413 0.0526453 0.0513503 0.048666 -0.0211618 -0.0595335 0.0490226 -0.1035115 -0.2043496 -0.2015662 -0.0936211 -0.0056107 -0.0874193 0.0028569 0.0094674 0.0268892 0.0260801 0.0480099 0.0688651 -0.0297545 -0.0623459 -0.0287056 0.1592486 -0.0249319 -0.0636262 -0.020471 0.0066286 -0.2075206 -0.0533114 -0.0099211 -0.1008024 0.055346 0.0204305 0.0354712 0.0404821 0.04388 0.0332392 0.0511506 0.0808345 0.0369774 0.0466313 -0.1070859 0.0306608 -0.0595515 -0.1724445 0.0598332 0.0132423 -0.0314054 0.048256 -0.2382906 0.0564117 -0.0425297 0.0300134 0.055158 0.095132 -0.0206891 -0.0359481 -0.0208441 0.1812291 -0.0142197 -0.0408862 -0.0170338 0.0657872 0.0782636 -0.0191337 0.0670828 -0.0115864 0.1823523 0.0036645 0.0596078 0.0014275 0.025029 0.1182985 0.0047268 -0.0432536 0.016515 0.1864105 -0.035482 -0.0289322 -0.0470986 0.0770536 0.109487 0.018255 -0.0354865 0.0082932 0.1534892 -0.0530727 -0.044067 -0.0555387 0.0322228 298.9644548|9.0831688|202.4965646|-2.8989259|16.801618|275.1263008 0.000008018 -0.000001303 0.000000567 0.000004764 -0.000005375 -0.000012424 0.000007581 0.000017992 0.000002733 -0.000010985 -0.000012178 0.000004019 -0.000004493 -0.000004374 -0.000013410 -0.000001146 -0.000003446 -0.000001804 0.000000060 0.000005944 0.000007830 0.000003310 0.000001652 -0.000009246 0.000006386 0.000000024 0.000004709 -0.000000094 -0.000000075 0.000001923 0.000011745 -0.000004017 -0.000012643 -0.000002165 0.000000271 -0.000006970 0.000002803 -0.000000051 0.000010863 0.000004569 -0.000003466 -0.000006981 0.000002597 -0.000002076 -0.000002190 -0.000014685 -0.000008518 0.000012717 -0.000004374 -0.000005836 -0.000009200 -0.000007535 0.000011582 -0.000003656 0.000004730 0.000002911 0.000001510 -0.000006367 0.000002201 0.000005696 -0.000002476 0.000002413 0.000006579 0.000001295 -0.000002363 0.000008381 0.000003642 -0.000001868 0.000001467 0.000004052 0.000002343 0.000007512 0.000002486 0.000001831 0.000003416 0.000000516 0.000000361 -0.000001267 -0.000001981 0.000004431 0.000009840 -0.000004258 0.000003866 0.000005897 -0.000000233 0.000005127 0.000008526 0.000008173 -0.000004331 -0.000007710 -0.000005019 -0.000003468 -0.000008928 -0.000000016 -0.000001774 -0.000007055 -0.000010900 0.000001569 -0.000000699 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF2/opt #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 penconazole CONF2 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1553.6464180882 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384756229 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400457 0.000000 4.687586 6.604145 0.000000 5.907174 7.442970 1.359969 0.000000 6.229407 6.499833 2.192525 2.258039 0.000000 3.136146 6.094919 2.522507 3.279696 4.455721 0.000000 4.527113 6.890041 3.153625 3.278664 4.924965 1.538275 0.000000 3.644794 6.741412 1.459223 2.467594 3.612284 1.548775 2.567503 0.000000 2.762620 4.575760 2.990351 3.899963 4.345792 1.520194 2.572490 2.513242 0.000000 4.862411 6.931485 4.600353 4.735773 6.231638 2.568104 1.531905 3.939667 3.129470 0.000000 1.770889 4.011056 3.946849 5.063148 5.156746 2.563949 3.822917 3.329629 1.400854 4.161402 0.000000 4.034101 4.019389 3.257373 3.854954 3.971941 2.544125 3.000160 3.365247 1.401338 3.441658 2.378549 0.000000 6.385870 8.084023 5.579633 5.366893 7.050421 3.927182 2.543696 5.104759 4.548963 1.529863 5.653943 4.590789 0.000000 2.695200 2.721561 4.886988 5.972430 5.614065 3.855732 4.978005 4.549207 2.454408 5.164971 1.392652 2.777779 6.581594 0.000000 4.539837 2.732721 4.332304 4.964021 4.521318 3.837883 4.363118 4.570209 2.449175 4.592787 2.770308 1.390370 5.676439 2.421242 0.000000 4.953692 5.991783 1.344886 2.207786 1.326384 3.447105 4.246913 2.524695 3.352333 5.566644 4.038774 3.347840 6.601718 4.645291 4.040145 0.000000 3.991926 1.763426 5.026919 5.908873 5.314335 4.331588 5.173038 5.039802 2.812350 5.323970 2.386935 2.390536 6.570690 1.388200 1.389140 4.627041 0.000000 6.657744 7.335091 2.096912 1.322484 1.360831 4.300974 4.374923 3.503562 4.551793 5.731755 5.625203 4.188625 6.319019 6.289022 5.013517 2.100784 6.003874 0.000000 2.631490 6.538153 3.396068 4.213731 5.422947 1.093234 2.128167 2.105745 2.130271 2.750543 2.675005 3.384838 4.161199 4.053680 4.558474 4.314955 4.803576 5.300371 0.000000 5.235811 6.805599 2.903242 2.687979 4.302712 2.181718 1.093396 2.859393 2.861883 2.164270 4.246213 2.797682 2.766209 5.235402 4.121995 3.892709 5.161730 3.622626 3.050567 0.000000 5.045681 7.929809 3.405119 3.356389 5.322309 2.138812 1.095888 2.701689 3.482675 2.155163 4.643674 4.034326 2.767366 5.894069 5.414947 4.669445 6.193136 4.601514 2.439652 1.745121 0.000000 4.343483 7.815048 2.068600 2.625514 4.212283 2.176982 2.745693 1.090615 3.460177 4.149897 4.288844 4.307810 5.125540 5.571227 5.581055 3.292008 6.097916 3.831642 2.456547 3.116336 2.424121 0.000000 3.085384 6.599922 2.057305 3.294217 3.916279 2.180932 3.501547 1.090559 2.763317 4.725273 3.112327 3.784613 6.012227 4.276081 4.790658 2.654602 4.975435 4.127992 2.398512 3.877356 3.666636 1.767707 0.000000 4.508027 7.282655 5.114578 5.422052 6.934927 2.778816 2.156460 4.172148 3.438094 1.096939 4.188139 4.081084 2.162358 5.268650 5.181455 6.114905 5.675016 6.507005 2.509733 3.063609 2.498173 4.296733 4.799551 0.000000 4.707283 6.016085 4.809494 5.055060 6.200447 2.814529 2.163901 4.287646 2.796600 1.095279 3.726186 2.852674 2.156922 4.498737 3.792420 5.555463 4.505572 5.873702 3.105487 2.530586 3.062805 4.738266 4.970754 1.754273 0.000000 4.907030 4.860550 3.111494 3.315221 3.714686 2.736757 2.673492 3.459250 2.147955 3.219572 3.366921 1.082548 4.088702 3.860163 2.127901 3.370478 3.364078 3.627052 3.720881 2.110821 3.662897 4.245786 4.132162 4.082382 2.771724 0.000000 6.795945 9.006889 5.760804 5.446660 7.363756 4.235400 2.806145 5.211786 5.150105 2.180106 6.268556 5.350208 1.095349 7.325961 6.541704 6.914662 7.423941 6.506729 4.365248 3.113078 2.581292 4.999744 6.148141 2.528772 3.076040 4.818216 0.000000 6.923637 8.002845 5.486622 5.077858 6.668589 4.254602 2.810313 5.301524 4.736916 2.177990 5.960583 4.471877 1.095397 6.781898 5.493091 6.417587 6.559874 5.867580 4.730696 2.586058 3.134983 5.384067 6.278799 3.079013 2.518979 3.760260 1.767828 0.000000 6.851623 8.350386 6.573942 6.424178 8.013849 4.741621 3.498622 6.039390 5.194521 2.181293 6.153451 5.212032 1.094379 6.972982 6.142827 7.542639 6.949436 7.339317 4.847083 3.777521 3.771102 6.102322 6.880043 2.505095 2.499738 4.807996 1.768616 1.768282 0.000000 2.809324 2.865798 5.761627 6.922387 6.466602 4.719427 5.921344 5.336284 3.429498 6.049179 2.156156 3.859290 7.491156 1.081528 3.403407 5.456786 2.154794 7.230655 4.743031 6.259585 6.786271 6.325922 4.894637 6.017620 5.394855 4.941690 8.218730 7.763183 7.817857 0.000000 5.622089 2.880623 4.911408 5.324238 4.704519 4.696650 4.990589 5.369797 3.425306 5.170475 3.852683 2.153078 6.040219 3.402622 1.082399 4.520214 2.154103 5.165219 5.500274 4.551722 6.040085 6.343471 5.679181 5.886938 4.330523 2.452759 6.950714 5.677822 6.470139 4.299395 0.000000 4.423745 5.448236 2.131137 3.234589 2.154721 3.677696 4.766085 2.844434 3.303499 5.972062 3.605310 3.459576 7.163181 4.054313 3.915362 1.078783 4.179770 3.158635 4.390461 4.580813 5.263924 3.737204 2.570361 6.399232 5.856878 3.796515 7.537839 7.074699 8.036070 4.726435 4.511612 0.000000 7.703000 8.067005 3.137766 2.102790 2.154323 5.210614 5.049490 4.491899 5.483867 6.333043 6.614762 4.974472 6.700781 7.231389 5.733561 3.143465 6.824081 1.079590 6.222337 4.173011 5.210447 4.698897 5.174432 7.186537 6.493465 4.263864 6.847841 6.111338 7.714786 8.196676 5.718264 4.172858 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3683819 0.2446998 0.2104442 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 1.42D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.71D-07 NBFU= 500 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35136248280 -1589.35136248 1 1.584188620609e+03 -6.847250754083e+03 2.120108752125e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT557.600S Tue Jul 27 22:58:47 2021 GINC-BELVIS5 PAULAPLA 27-Jul-2021 0 Wavefunction penconazoleCONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3513625 RMSD=4.720e-09 Dipole=-0.953315,0.7292768,0.695468 Quadrupole=-0.1884686,-5.3818324,5.570301,-0.2341228,-1.187655,-7.0175388 PG=C01 [X(C13H15Cl2N3)] 0 -0.0774766174 0.6581376335 3.0976780917 0 4.2555424184 1.3461421932 -0.0513745235 0 -1.2950873177 -2.2152666099 -0.4000979357 0 -1.9690265337 -2.4460760493 -1.5585655939 0 0.0856674478 -3.3786415802 -1.6439792576 0 -1.6927455829 0.1211406576 0.4636786118 0 -2.5707852454 0.6551088693 -0.680967012 0 -1.8561731951 -1.4043508705 0.6755094615 0 -0.2186940454 0.4733403131 0.3448660315 0 -2.5866831615 2.1838693517 -0.777766221 0 0.5956535482 0.7072486053 1.4604446614 0 0.4175875451 0.509461482 -0.903168587 0 -3.4998590857 2.6866838042 -1.897483475 0 1.9579089232 0.9787433112 1.360289276 0 1.7755297412 0.772039335 -1.0452094062 0 -0.0740839755 -2.7741761364 -0.4741946029 0 2.5314079726 1.0067418256 0.0964007482 0 -1.1012231674 -3.1476149392 -2.2683016872 0 -2.0745794491 0.5656240708 1.3866081641 0 -2.2665563566 0.2241834029 -1.6387051294 0 -3.5914239548 0.2968303559 -0.5051724244 0 -2.9138305828 -1.6565530448 0.7603403832 0 -1.3561394471 -1.7133341441 1.5941038156 0 -2.9143574949 2.6011260992 0.182338369 0 -1.5698100691 2.5555232544 -0.9435325743 0 -0.1640866604 0.3244693623 -1.7972282699 0 -4.5328571385 2.3558073318 -1.7450860797 0 -3.1715669958 2.3092813879 -2.8720017679 0 -3.503871828 3.7798873152 -1.9480361694 0 2.5519040295 1.1607293384 2.2455875405 0 2.2332812868 0.789618421 -2.02589418 0 0.6441236889 -2.7154505681 0.3286141672 0 -1.3335315939 -3.5061924102 -3.2597495949 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF2/opt #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 penconazole CONF2 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1553.6464180882 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384756229 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400457 0.000000 4.687586 6.604145 0.000000 5.907174 7.442970 1.359969 0.000000 6.229407 6.499833 2.192525 2.258039 0.000000 3.136146 6.094919 2.522507 3.279696 4.455721 0.000000 4.527113 6.890041 3.153625 3.278664 4.924965 1.538275 0.000000 3.644794 6.741412 1.459223 2.467594 3.612284 1.548775 2.567503 0.000000 2.762620 4.575760 2.990351 3.899963 4.345792 1.520194 2.572490 2.513242 0.000000 4.862411 6.931485 4.600353 4.735773 6.231638 2.568104 1.531905 3.939667 3.129470 0.000000 1.770889 4.011056 3.946849 5.063148 5.156746 2.563949 3.822917 3.329629 1.400854 4.161402 0.000000 4.034101 4.019389 3.257373 3.854954 3.971941 2.544125 3.000160 3.365247 1.401338 3.441658 2.378549 0.000000 6.385870 8.084023 5.579633 5.366893 7.050421 3.927182 2.543696 5.104759 4.548963 1.529863 5.653943 4.590789 0.000000 2.695200 2.721561 4.886988 5.972430 5.614065 3.855732 4.978005 4.549207 2.454408 5.164971 1.392652 2.777779 6.581594 0.000000 4.539837 2.732721 4.332304 4.964021 4.521318 3.837883 4.363118 4.570209 2.449175 4.592787 2.770308 1.390370 5.676439 2.421242 0.000000 4.953692 5.991783 1.344886 2.207786 1.326384 3.447105 4.246913 2.524695 3.352333 5.566644 4.038774 3.347840 6.601718 4.645291 4.040145 0.000000 3.991926 1.763426 5.026919 5.908873 5.314335 4.331588 5.173038 5.039802 2.812350 5.323970 2.386935 2.390536 6.570690 1.388200 1.389140 4.627041 0.000000 6.657744 7.335091 2.096912 1.322484 1.360831 4.300974 4.374923 3.503562 4.551793 5.731755 5.625203 4.188625 6.319019 6.289022 5.013517 2.100784 6.003874 0.000000 2.631490 6.538153 3.396068 4.213731 5.422947 1.093234 2.128167 2.105745 2.130271 2.750543 2.675005 3.384838 4.161199 4.053680 4.558474 4.314955 4.803576 5.300371 0.000000 5.235811 6.805599 2.903242 2.687979 4.302712 2.181718 1.093396 2.859393 2.861883 2.164270 4.246213 2.797682 2.766209 5.235402 4.121995 3.892709 5.161730 3.622626 3.050567 0.000000 5.045681 7.929809 3.405119 3.356389 5.322309 2.138812 1.095888 2.701689 3.482675 2.155163 4.643674 4.034326 2.767366 5.894069 5.414947 4.669445 6.193136 4.601514 2.439652 1.745121 0.000000 4.343483 7.815048 2.068600 2.625514 4.212283 2.176982 2.745693 1.090615 3.460177 4.149897 4.288844 4.307810 5.125540 5.571227 5.581055 3.292008 6.097916 3.831642 2.456547 3.116336 2.424121 0.000000 3.085384 6.599922 2.057305 3.294217 3.916279 2.180932 3.501547 1.090559 2.763317 4.725273 3.112327 3.784613 6.012227 4.276081 4.790658 2.654602 4.975435 4.127992 2.398512 3.877356 3.666636 1.767707 0.000000 4.508027 7.282655 5.114578 5.422052 6.934927 2.778816 2.156460 4.172148 3.438094 1.096939 4.188139 4.081084 2.162358 5.268650 5.181455 6.114905 5.675016 6.507005 2.509733 3.063609 2.498173 4.296733 4.799551 0.000000 4.707283 6.016085 4.809494 5.055060 6.200447 2.814529 2.163901 4.287646 2.796600 1.095279 3.726186 2.852674 2.156922 4.498737 3.792420 5.555463 4.505572 5.873702 3.105487 2.530586 3.062805 4.738266 4.970754 1.754273 0.000000 4.907030 4.860550 3.111494 3.315221 3.714686 2.736757 2.673492 3.459250 2.147955 3.219572 3.366921 1.082548 4.088702 3.860163 2.127901 3.370478 3.364078 3.627052 3.720881 2.110821 3.662897 4.245786 4.132162 4.082382 2.771724 0.000000 6.795945 9.006889 5.760804 5.446660 7.363756 4.235400 2.806145 5.211786 5.150105 2.180106 6.268556 5.350208 1.095349 7.325961 6.541704 6.914662 7.423941 6.506729 4.365248 3.113078 2.581292 4.999744 6.148141 2.528772 3.076040 4.818216 0.000000 6.923637 8.002845 5.486622 5.077858 6.668589 4.254602 2.810313 5.301524 4.736916 2.177990 5.960583 4.471877 1.095397 6.781898 5.493091 6.417587 6.559874 5.867580 4.730696 2.586058 3.134983 5.384067 6.278799 3.079013 2.518979 3.760260 1.767828 0.000000 6.851623 8.350386 6.573942 6.424178 8.013849 4.741621 3.498622 6.039390 5.194521 2.181293 6.153451 5.212032 1.094379 6.972982 6.142827 7.542639 6.949436 7.339317 4.847083 3.777521 3.771102 6.102322 6.880043 2.505095 2.499738 4.807996 1.768616 1.768282 0.000000 2.809324 2.865798 5.761627 6.922387 6.466602 4.719427 5.921344 5.336284 3.429498 6.049179 2.156156 3.859290 7.491156 1.081528 3.403407 5.456786 2.154794 7.230655 4.743031 6.259585 6.786271 6.325922 4.894637 6.017620 5.394855 4.941690 8.218730 7.763183 7.817857 0.000000 5.622089 2.880623 4.911408 5.324238 4.704519 4.696650 4.990589 5.369797 3.425306 5.170475 3.852683 2.153078 6.040219 3.402622 1.082399 4.520214 2.154103 5.165219 5.500274 4.551722 6.040085 6.343471 5.679181 5.886938 4.330523 2.452759 6.950714 5.677822 6.470139 4.299395 0.000000 4.423745 5.448236 2.131137 3.234589 2.154721 3.677696 4.766085 2.844434 3.303499 5.972062 3.605310 3.459576 7.163181 4.054313 3.915362 1.078783 4.179770 3.158635 4.390461 4.580813 5.263924 3.737204 2.570361 6.399232 5.856878 3.796515 7.537839 7.074699 8.036070 4.726435 4.511612 0.000000 7.703000 8.067005 3.137766 2.102790 2.154323 5.210614 5.049490 4.491899 5.483867 6.333043 6.614762 4.974472 6.700781 7.231389 5.733561 3.143465 6.824081 1.079590 6.222337 4.173011 5.210447 4.698897 5.174432 7.186537 6.493465 4.263864 6.847841 6.111338 7.714786 8.196676 5.718264 4.172858 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3683819 0.2446998 0.2104442 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 1.42D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.71D-07 NBFU= 500 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 516 516 516 516 516 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35136248280 -1589.35136248 1 1.584188620609e+03 -6.847250754083e+03 2.120108752125e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9911 248.41 0.0092 0.000 72 76 -0.10085 73 76 0.38113 74 75 0.58121 -1589.16794118 2 Singlet-A 5.5051 225.22 0.1285 0.000 73 75 -0.31430 74 76 0.61952 3 Singlet-A 5.6297 220.23 0.0001 0.000 74 77 0.35411 74 78 0.59696 4 Singlet-A 5.8261 212.81 0.0928 0.000 72 75 0.57465 72 76 0.11398 73 75 0.36135 74 76 0.10884 5 Singlet-A 5.8939 210.36 0.0256 0.000 72 75 -0.11348 72 76 0.57219 73 76 0.34767 74 75 -0.13901 6 Singlet-A 5.9380 208.80 0.0258 0.000 72 75 -0.13363 73 78 0.11402 74 77 0.56751 74 78 -0.34350 7 Singlet-A 5.9701 207.68 0.0004 0.000 72 78 -0.14481 73 77 0.33780 73 78 0.56069 74 77 -0.11996 8 Singlet-A 6.1132 202.81 0.4830 0.000 72 76 -0.34686 73 76 0.43944 74 75 -0.34225 74 77 0.10180 9 Singlet-A 6.1292 202.29 0.4282 0.000 72 75 -0.34670 73 75 0.47346 73 76 -0.10786 74 76 0.28027 74 77 -0.11273 10 Singlet-A 6.2441 198.56 0.0078 0.000 74 79 0.67669 74 81 -0.10079 PT24738S Tue Jul 27 23:24:39 2021 GINC-BELVIS5 PAULAPLA 27-Jul-2021 0 Electronic spectrum penconazole CONF2 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3513625 RMSD=3.118e-09 PG=C01 [X(C13H15Cl2N3)] 0 -0.0774766174 0.6581376335 3.0976780917 0 4.2555424184 1.3461421932 -0.0513745235 0 -1.2950873177 -2.2152666099 -0.4000979357 0 -1.9690265337 -2.4460760493 -1.5585655939 0 0.0856674478 -3.3786415802 -1.6439792576 0 -1.6927455829 0.1211406576 0.4636786118 0 -2.5707852454 0.6551088693 -0.680967012 0 -1.8561731951 -1.4043508705 0.6755094615 0 -0.2186940454 0.4733403131 0.3448660315 0 -2.5866831615 2.1838693517 -0.777766221 0 0.5956535482 0.7072486053 1.4604446614 0 0.4175875451 0.509461482 -0.903168587 0 -3.4998590857 2.6866838042 -1.897483475 0 1.9579089232 0.9787433112 1.360289276 0 1.7755297412 0.772039335 -1.0452094062 0 -0.0740839755 -2.7741761364 -0.4741946029 0 2.5314079726 1.0067418256 0.0964007482 0 -1.1012231674 -3.1476149392 -2.2683016872 0 -2.0745794491 0.5656240708 1.3866081641 0 -2.2665563566 0.2241834029 -1.6387051294 0 -3.5914239548 0.2968303559 -0.5051724244 0 -2.9138305828 -1.6565530448 0.7603403832 0 -1.3561394471 -1.7133341441 1.5941038156 0 -2.9143574949 2.6011260992 0.182338369 0 -1.5698100691 2.5555232544 -0.9435325743 0 -0.1640866604 0.3244693623 -1.7972282699 0 -4.5328571385 2.3558073318 -1.7450860797 0 -3.1715669958 2.3092813879 -2.8720017679 0 -3.503871828 3.7798873152 -1.9480361694 0 2.5519040295 1.1607293384 2.2455875405 0 2.2332812868 0.789618421 -2.02589418 0 0.6441236889 -2.7154505681 0.3286141672 0 -1.3335315939 -3.5061924102 -3.2597495949 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=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 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF2/opt #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 penconazole CONF2 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 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 961 A 853 A 853 1243 961 74 74 1553.6464180882 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384756229 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.400457 0.000000 4.687586 6.604145 0.000000 5.907174 7.442970 1.359969 0.000000 6.229407 6.499833 2.192525 2.258039 0.000000 3.136146 6.094919 2.522507 3.279696 4.455721 0.000000 4.527113 6.890041 3.153625 3.278664 4.924965 1.538275 0.000000 3.644794 6.741412 1.459223 2.467594 3.612284 1.548775 2.567503 0.000000 2.762620 4.575760 2.990351 3.899963 4.345792 1.520194 2.572490 2.513242 0.000000 4.862411 6.931485 4.600353 4.735773 6.231638 2.568104 1.531905 3.939667 3.129470 0.000000 1.770889 4.011056 3.946849 5.063148 5.156746 2.563949 3.822917 3.329629 1.400854 4.161402 0.000000 4.034101 4.019389 3.257373 3.854954 3.971941 2.544125 3.000160 3.365247 1.401338 3.441658 2.378549 0.000000 6.385870 8.084023 5.579633 5.366893 7.050421 3.927182 2.543696 5.104759 4.548963 1.529863 5.653943 4.590789 0.000000 2.695200 2.721561 4.886988 5.972430 5.614065 3.855732 4.978005 4.549207 2.454408 5.164971 1.392652 2.777779 6.581594 0.000000 4.539837 2.732721 4.332304 4.964021 4.521318 3.837883 4.363118 4.570209 2.449175 4.592787 2.770308 1.390370 5.676439 2.421242 0.000000 4.953692 5.991783 1.344886 2.207786 1.326384 3.447105 4.246913 2.524695 3.352333 5.566644 4.038774 3.347840 6.601718 4.645291 4.040145 0.000000 3.991926 1.763426 5.026919 5.908873 5.314335 4.331588 5.173038 5.039802 2.812350 5.323970 2.386935 2.390536 6.570690 1.388200 1.389140 4.627041 0.000000 6.657744 7.335091 2.096912 1.322484 1.360831 4.300974 4.374923 3.503562 4.551793 5.731755 5.625203 4.188625 6.319019 6.289022 5.013517 2.100784 6.003874 0.000000 2.631490 6.538153 3.396068 4.213731 5.422947 1.093234 2.128167 2.105745 2.130271 2.750543 2.675005 3.384838 4.161199 4.053680 4.558474 4.314955 4.803576 5.300371 0.000000 5.235811 6.805599 2.903242 2.687979 4.302712 2.181718 1.093396 2.859393 2.861883 2.164270 4.246213 2.797682 2.766209 5.235402 4.121995 3.892709 5.161730 3.622626 3.050567 0.000000 5.045681 7.929809 3.405119 3.356389 5.322309 2.138812 1.095888 2.701689 3.482675 2.155163 4.643674 4.034326 2.767366 5.894069 5.414947 4.669445 6.193136 4.601514 2.439652 1.745121 0.000000 4.343483 7.815048 2.068600 2.625514 4.212283 2.176982 2.745693 1.090615 3.460177 4.149897 4.288844 4.307810 5.125540 5.571227 5.581055 3.292008 6.097916 3.831642 2.456547 3.116336 2.424121 0.000000 3.085384 6.599922 2.057305 3.294217 3.916279 2.180932 3.501547 1.090559 2.763317 4.725273 3.112327 3.784613 6.012227 4.276081 4.790658 2.654602 4.975435 4.127992 2.398512 3.877356 3.666636 1.767707 0.000000 4.508027 7.282655 5.114578 5.422052 6.934927 2.778816 2.156460 4.172148 3.438094 1.096939 4.188139 4.081084 2.162358 5.268650 5.181455 6.114905 5.675016 6.507005 2.509733 3.063609 2.498173 4.296733 4.799551 0.000000 4.707283 6.016085 4.809494 5.055060 6.200447 2.814529 2.163901 4.287646 2.796600 1.095279 3.726186 2.852674 2.156922 4.498737 3.792420 5.555463 4.505572 5.873702 3.105487 2.530586 3.062805 4.738266 4.970754 1.754273 0.000000 4.907030 4.860550 3.111494 3.315221 3.714686 2.736757 2.673492 3.459250 2.147955 3.219572 3.366921 1.082548 4.088702 3.860163 2.127901 3.370478 3.364078 3.627052 3.720881 2.110821 3.662897 4.245786 4.132162 4.082382 2.771724 0.000000 6.795945 9.006889 5.760804 5.446660 7.363756 4.235400 2.806145 5.211786 5.150105 2.180106 6.268556 5.350208 1.095349 7.325961 6.541704 6.914662 7.423941 6.506729 4.365248 3.113078 2.581292 4.999744 6.148141 2.528772 3.076040 4.818216 0.000000 6.923637 8.002845 5.486622 5.077858 6.668589 4.254602 2.810313 5.301524 4.736916 2.177990 5.960583 4.471877 1.095397 6.781898 5.493091 6.417587 6.559874 5.867580 4.730696 2.586058 3.134983 5.384067 6.278799 3.079013 2.518979 3.760260 1.767828 0.000000 6.851623 8.350386 6.573942 6.424178 8.013849 4.741621 3.498622 6.039390 5.194521 2.181293 6.153451 5.212032 1.094379 6.972982 6.142827 7.542639 6.949436 7.339317 4.847083 3.777521 3.771102 6.102322 6.880043 2.505095 2.499738 4.807996 1.768616 1.768282 0.000000 2.809324 2.865798 5.761627 6.922387 6.466602 4.719427 5.921344 5.336284 3.429498 6.049179 2.156156 3.859290 7.491156 1.081528 3.403407 5.456786 2.154794 7.230655 4.743031 6.259585 6.786271 6.325922 4.894637 6.017620 5.394855 4.941690 8.218730 7.763183 7.817857 0.000000 5.622089 2.880623 4.911408 5.324238 4.704519 4.696650 4.990589 5.369797 3.425306 5.170475 3.852683 2.153078 6.040219 3.402622 1.082399 4.520214 2.154103 5.165219 5.500274 4.551722 6.040085 6.343471 5.679181 5.886938 4.330523 2.452759 6.950714 5.677822 6.470139 4.299395 0.000000 4.423745 5.448236 2.131137 3.234589 2.154721 3.677696 4.766085 2.844434 3.303499 5.972062 3.605310 3.459576 7.163181 4.054313 3.915362 1.078783 4.179770 3.158635 4.390461 4.580813 5.263924 3.737204 2.570361 6.399232 5.856878 3.796515 7.537839 7.074699 8.036070 4.726435 4.511612 0.000000 7.703000 8.067005 3.137766 2.102790 2.154323 5.210614 5.049490 4.491899 5.483867 6.333043 6.614762 4.974472 6.700781 7.231389 5.733561 3.143465 6.824081 1.079590 6.222337 4.173011 5.210447 4.698897 5.174432 7.186537 6.493465 4.263864 6.847841 6.111338 7.714786 8.196676 5.718264 4.172858 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3683819 0.2446998 0.2104442 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 853 RedAO= T EigKep= 1.19D-06 NBF= 853 NBsUse= 849 1.00D-06 EigRej= 9.72D-07 NBFU= 849 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= 955 951 952 952 955 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35540264689 -1589.40581981383 -0.050417166941 -1589.40573405431 0.000085759526 -1589.40614377889 -0.000409724587 -1589.40617436293 -0.000030584034 -1589.40617693351 -0.000002570582 -1589.40617732530 -0.000000391785 -1589.40617733930 -0.000000014005 -1589.40617734463 -0.000000005329 -1589.40617734476 -0.000000000132 -1589.40617734473 0.000000000029 -1589.40617734 11 1.583957212556e+03 -6.847378912210e+03 2.120413503443e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829283964 LenY= 2828359482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT20894.900S Tue Jul 27 23:46:29 2021 GINC-BELVIS5 PAULAPLA 27-Jul-2021 0 Single Point penconazole CONF2octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.4061773 RMSD=9.876e-09 Dipole=-0.9487189,0.721382,0.6910081 Quadrupole=-0.2610179,-5.1576213,5.4186392,-0.2709015,-1.20415,-6.8909789 PG=C01 [X(C13H15Cl2N3)] 0 -0.0774766174 0.6581376335 3.0976780917 0 4.2555424184 1.3461421932 -0.0513745235 0 -1.2950873177 -2.2152666099 -0.4000979357 0 -1.9690265337 -2.4460760493 -1.5585655939 0 0.0856674478 -3.3786415802 -1.6439792576 0 -1.6927455829 0.1211406576 0.4636786118 0 -2.5707852454 0.6551088693 -0.680967012 0 -1.8561731951 -1.4043508705 0.6755094615 0 -0.2186940454 0.4733403131 0.3448660315 0 -2.5866831615 2.1838693517 -0.777766221 0 0.5956535482 0.7072486053 1.4604446614 0 0.4175875451 0.509461482 -0.903168587 0 -3.4998590857 2.6866838042 -1.897483475 0 1.9579089232 0.9787433112 1.360289276 0 1.7755297412 0.772039335 -1.0452094062 0 -0.0740839755 -2.7741761364 -0.4741946029 0 2.5314079726 1.0067418256 0.0964007482 0 -1.1012231674 -3.1476149392 -2.2683016872 0 -2.0745794491 0.5656240708 1.3866081641 0 -2.2665563566 0.2241834029 -1.6387051294 0 -3.5914239548 0.2968303559 -0.5051724244 0 -2.9138305828 -1.6565530448 0.7603403832 0 -1.3561394471 -1.7133341441 1.5941038156 0 -2.9143574949 2.6011260992 0.182338369 0 -1.5698100691 2.5555232544 -0.9435325743 0 -0.1640866604 0.3244693623 -1.7972282699 0 -4.5328571385 2.3558073318 -1.7450860797 0 -3.1715669958 2.3092813879 -2.8720017679 0 -3.503871828 3.7798873152 -1.9480361694 0 2.5519040295 1.1607293384 2.2455875405 0 2.2332812868 0.789618421 -2.02589418 0 0.6441236889 -2.7154505681 0.3286141672 0 -1.3335315939 -3.5061924102 -3.2597495949