Gaussian 16 GINC-CIBELES04 PAULAPLA Optimization myclobutanil CONF24 octanol EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 76 76 550 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H17ClN4)] C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 271.64029999999985 0 1 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2588715/Gau-25142.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588715/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF24/opt- #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 myclobutanil CONF24 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7304 1.3366 1.4391 1.3378 1.3073 1.3095 1.3483 1.1499 1.5501 1.5553 1.5221 1.4641 1.5249 1.0921 1.0918 1.0885 1.0892 1.5238 1.0936 1.0942 1.3889 1.3937 1.5215 1.0942 1.0933 1.388 1.0825 1.384 1.0829 1.0908 1.092 1.0918 1.3832 1.0814 1.3865 1.0815 1.0794 1.0792 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.5461 109.7832 128.6576 102.6293 102.6668 111.3204 112.1882 108.9624 107.0928 106.0291 111.0752 116.3769 107.4502 108.6636 108.5999 109.4958 105.7217 114.1425 107.8675 108.3535 109.0958 109.506 107.6753 116.443 110.0333 106.2312 109.2619 108.6906 105.593 122.8522 118.657 118.4847 111.8354 109.934 110.4315 109.5649 108.64 106.2714 121.0439 121.0233 117.9327 121.1671 120.7631 118.0669 111.4106 111.3568 111.4026 107.4236 107.5261 107.5087 119.3246 119.8351 120.8403 119.1949 119.9665 120.8383 110.0144 123.1287 126.8525 119.6725 119.5429 120.7846 114.9048 121.7687 123.3211 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A66 A67 5 5 12 12 6 6 4 4 -1 -2 176.2785 estimate D2E/DX2|estimate D2E/DX2 179.2736 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 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 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 178.6399 -0.1522 -86.2779 35.1324 151.4312 92.2665 -146.3232 -30.0244 -0.0907 -179.3692 -178.7724 1.9491 0.3522 179.5367 0.2826 179.5275 -0.4073 -179.5775 165.5327 43.5892 -70.3632 45.5374 -76.406 169.6415 -77.8825 160.1741 46.2216 57.7726 -62.9562 179.4304 -179.2611 60.01 -57.6034 -60.5906 178.6805 61.0671 -126.2545 54.6643 111.3187 -67.7625 -4.0281 176.8907 60.4049 -64.5901 -178.4275 -178.2589 56.7461 -57.0912 -63.2707 171.7343 57.897 171.5079 49.5656 -67.3807 -63.1065 174.9512 58.0049 51.6531 -70.2892 172.7645 -179.214 0.8128 -0.1313 179.8955 179.1489 -1.4772 0.0271 179.401 178.7012 58.7892 -61.2255 -59.1449 -179.0569 60.9284 56.5576 -63.3544 176.6309 0.1539 -179.8631 -179.8721 0.1109 0.0527 179.8438 -179.3376 0.4536 179.9984 -0.0713 0.0156 179.9459 179.9 -0.0304 0.1107 -179.8197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 570 A 550 A 873 570 1623.7386821416 37 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= 550 RedAO= T EigKep= 1.05D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.45D-07 NBFU= 548 Berny optimization. local minimum Step number 15 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00342 0.00415 0.00434 0.00463 0.00555 0.00816 0.00997 0.01724 0.01832 0.02183 0.02239 0.02255 0.02275 0.02283 0.02285 0.02291 0.02359 0.02638 0.02653 0.03313 0.03590 0.03631 0.03662 0.04505 0.04791 0.04815 0.04943 0.05389 0.05550 0.05586 0.05957 0.07103 0.07252 0.07966 0.08351 0.08564 0.08909 0.09006 0.09636 0.10071 0.12150 0.12601 0.12729 0.13259 0.15237 0.15864 0.15911 0.15993 0.16001 0.16002 0.16012 0.16020 0.16044 0.18182 0.19546 0.20229 0.21891 0.22000 0.22510 0.23076 0.23269 0.24302 0.24500 0.25001 0.25974 0.26964 0.27267 0.28134 0.29141 0.29983 0.30018 0.30533 0.33499 0.34062 0.34325 0.34339 0.34506 0.34567 0.34593 0.34618 0.34664 0.34714 0.34899 0.35440 0.35498 0.35715 0.35794 0.35827 0.35979 0.36107 0.36131 0.38159 0.40896 0.43247 0.43514 0.46989 0.47464 0.48107 0.48601 0.49181 0.50524 0.53872 0.59540 0.63624 1.34444 -3.80299919e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33736 2.57360 2.74735 2.54682 2.49534 2.50194 2.57408 2.17868 2.95697 2.96508 2.89894 2.77626 2.89828 2.06474 2.06520 2.05551 2.05948 2.89501 2.07005 2.07216 2.63681 2.64535 2.89155 2.07199 2.06849 2.63520 2.04701 2.62861 2.04786 2.06803 2.07022 2.06996 2.62343 2.04599 2.62959 2.04610 2.03860 2.03992 2.12288 1.91031 2.24978 1.79324 1.79744 1.93127 1.95416 1.90742 1.87339 1.85688 1.93819 2.03568 1.85892 1.88458 1.89995 1.91957 1.85637 1.99636 1.87267 1.88536 1.89909 1.90969 1.89846 2.02805 1.91388 1.85927 1.90429 1.89863 1.85129 2.14048 2.07095 2.07174 1.95658 1.91203 1.91743 1.91621 1.90143 1.85750 2.11206 2.10522 2.06589 2.11252 2.10353 2.06708 1.94339 1.93793 1.94027 1.87972 1.88074 1.87897 2.07684 2.09958 2.10677 2.07604 2.10155 2.10559 1.92282 2.14314 2.21722 2.08352 2.08250 2.11717 2.00096 2.12681 2.15539 3.08359 3.12987 3.12189 0.00044 -1.55380 0.55440 2.59844 1.56339 -2.61160 -0.56755 -0.00076 3.14098 -3.12032 0.02142 0.00001 3.13403 0.00071 -3.14103 -0.00045 -3.13433 2.88988 0.76542 -1.22244 0.80077 -1.32370 2.97163 -1.35415 2.80457 0.81671 0.97820 -1.11530 3.09580 3.11521 1.02171 -1.05038 -1.09190 3.09778 1.02569 -2.13256 1.00155 2.02789 -1.12118 0.00493 3.13904 1.07933 -1.08967 -3.08581 -3.10107 1.01311 -0.98303 -1.07360 3.04058 1.04444 3.02176 0.88996 -1.14465 -1.08750 3.06388 1.02928 0.92477 -1.20703 3.04155 3.13316 -0.00320 -0.00095 -3.13731 -3.13525 -0.00475 -0.00083 3.12966 3.12950 1.03505 -1.05637 -1.02427 -3.11872 1.07305 1.00353 -1.09091 3.10086 0.00162 -3.13829 3.13810 -0.00182 0.00189 3.13927 -3.12883 0.00854 -3.14056 -0.00053 -0.00065 3.13938 3.13883 -0.00120 0.00147 -3.13857 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 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-0.00002 0.00003 0.00000 -0.00001 0.00008 -0.00007 -0.00004 0.00005 -0.00003 0.00000 -0.00000 0.00002 0.00001 -0.00010 0.00002 -0.00003 0.00006 0.00003 -0.00006 -0.00000 0.00001 0.00000 0.00002 0.00002 -0.00005 0.00003 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00003 -0.00003 0.00002 -0.00004 0.00002 -0.00000 0.00000 0.00000 -0.00003 0.00001 0.00002 -0.00003 0.00005 -0.00013 -0.00020 -0.00006 -0.00016 -0.00017 0.00001 -0.00008 -0.00009 0.00020 0.00009 0.00013 0.00002 0.00013 0.00006 -0.00011 0.00001 -0.00002 0.00006 -0.00020 -0.00022 -0.00025 -0.00019 -0.00021 -0.00024 -0.00011 -0.00013 -0.00017 -0.00032 -0.00018 -0.00024 -0.00030 -0.00017 -0.00022 -0.00035 -0.00022 -0.00027 -0.00003 -0.00003 -0.00001 -0.00002 -0.00006 -0.00006 -0.00005 -0.00001 -0.00005 -0.00001 0.00003 -0.00001 0.00001 0.00005 0.00002 -0.00005 -0.00004 -0.00006 -0.00010 -0.00009 -0.00011 -0.00005 -0.00004 -0.00006 0.00003 -0.00000 0.00003 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00012 -0.00012 -0.00012 -0.00013 -0.00013 -0.00013 -0.00010 -0.00010 -0.00010 -0.00004 -0.00003 -0.00001 -0.00001 -0.00000 -0.00003 -0.00003 -0.00005 0.00006 0.00002 0.00006 0.00002 -0.00004 -0.00000 -0.00001 0.00002 3.33729 2.57353 2.74737 2.54685 2.49537 2.50194 2.57407 2.17868 2.95696 2.96515 2.89895 2.77623 2.89827 2.06473 2.06520 2.05550 2.05947 2.89500 2.07004 2.07215 2.63678 2.64536 2.89153 2.07198 2.06849 2.63518 2.04701 2.62857 2.04785 2.06802 2.07021 2.06996 2.62342 2.04599 2.62959 2.04611 2.03859 2.03991 2.12292 1.91028 2.24977 1.79328 1.79744 1.93125 1.95419 1.90742 1.87338 1.85696 1.93812 2.03564 1.85897 1.88456 1.89995 1.91956 1.85639 1.99637 1.87257 1.88538 1.89906 1.90975 1.89849 2.02799 1.91388 1.85928 1.90429 1.89866 1.85131 2.14043 2.07097 2.07176 1.95656 1.91204 1.91743 1.91621 1.90144 1.85752 2.11204 2.10521 2.06591 2.11251 2.10352 2.06710 1.94337 1.93792 1.94026 1.87974 1.88076 1.87898 2.07685 2.09959 2.10675 2.07604 2.10158 2.10556 1.92284 2.14310 2.21725 2.08352 2.08250 2.11717 2.00093 2.12682 2.15541 3.08357 3.12992 3.12176 0.00024 -1.55386 0.55424 2.59828 1.56340 -2.61168 -0.56764 -0.00055 3.14107 -3.12018 0.02144 0.00014 3.13409 0.00060 -3.14103 -0.00047 -3.13427 2.88968 0.76520 -1.22269 0.80058 -1.32390 2.97139 -1.35427 2.80443 0.81654 0.97789 -1.11548 3.09556 3.11490 1.02154 -1.05061 -1.09226 3.09756 1.02542 -2.13259 1.00152 2.02788 -1.12120 0.00487 3.13898 1.07928 -1.08968 -3.08586 -3.10109 1.01314 -0.98304 -1.07359 3.04064 1.04446 3.02170 0.88991 -1.14471 -1.08760 3.06380 1.02917 0.92472 -1.20707 3.04149 3.13319 -0.00320 -0.00091 -3.13730 -3.13525 -0.00473 -0.00085 3.12968 3.12938 1.03493 -1.05648 -1.02440 -3.11885 1.07292 1.00343 -1.09102 3.10075 0.00158 -3.13833 3.13809 -0.00182 0.00189 3.13924 -3.12886 0.00849 -3.14050 -0.00051 -0.00060 3.13940 3.13879 -0.00120 0.00145 -3.13854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001014 0.000285 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.895895e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7661 1.3619 1.4538 1.3477 1.3205 1.324 1.3621 1.1529 1.5648 1.5691 1.5341 1.4691 1.5337 1.0926 1.0929 1.0877 1.0898 1.532 1.0954 1.0965 1.3953 1.3999 1.5301 1.0964 1.0946 1.3945 1.0832 1.391 1.0837 1.0944 1.0955 1.0954 1.3883 1.0827 1.3915 1.0828 1.0788 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.6321 109.4529 128.903 102.745 102.986 110.6537 111.9654 109.2868 107.3372 106.3913 111.0504 116.6359 106.5085 107.9785 108.859 109.9831 106.362 114.3828 107.2959 108.0231 108.8099 109.4172 108.7738 116.1985 109.6573 106.5283 109.1077 108.7838 106.0711 122.6403 118.6565 118.7018 112.104 109.5514 109.8607 109.7907 108.944 106.4271 121.0123 120.6203 118.3668 121.0388 120.5236 118.4347 111.348 111.035 111.1695 107.7001 107.7584 107.657 118.9942 120.2968 120.709 118.9481 120.41 120.6415 110.1695 122.7929 127.0376 119.3767 119.3185 121.3048 114.6466 121.857 123.4949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 4 -1 176.6769 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 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 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 178.8713 0.0252 -89.0263 31.7647 148.8799 89.5756 -149.6335 -32.5182 -0.0435 179.9647 -178.781 1.2271 0.0006 179.5669 0.0407 -179.9679 -0.0258 -179.5841 165.578 43.8552 -70.0407 45.8806 -75.8422 170.2619 -77.5873 160.6899 46.794 56.0468 -63.9019 177.3761 178.4882 58.5394 -60.1826 -62.5613 177.4899 58.7679 -122.1867 57.3846 116.1897 -64.239 0.2825 179.8538 61.841 -62.4335 -176.8039 -177.6785 58.047 -56.3234 -61.5129 174.2126 59.8422 173.1338 50.9908 -65.5834 -62.3094 175.5475 58.9733 52.9855 -69.1576 174.2682 179.517 -0.1833 -0.0542 -179.7545 -179.6363 -0.2721 -0.0478 179.3164 179.307 59.304 -60.5253 -58.6865 -178.6894 61.4813 57.4983 -62.5047 177.666 0.0927 -179.811 179.7996 -0.1042 0.1084 179.8666 -179.2688 0.4895 -179.9408 -0.0303 -0.0374 179.8731 179.8417 -0.0689 0.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0426474331 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.067534 0.000000 8.826273 1.336638 0.000000 10.162769 2.168825 2.238587 0.000000 7.486145 3.552437 4.545477 4.414950 0.000000 6.033276 2.514131 3.286330 4.431429 2.612669 0.000000 6.760823 3.019577 3.168085 4.690682 3.446784 1.550123 0.000000 6.632832 1.439061 2.422849 3.570779 3.358812 1.555333 2.564198 0.000000 6.538857 4.520103 4.644663 6.082869 4.031334 2.613128 1.524878 3.949691 0.000000 4.512066 3.791648 4.586781 5.826036 3.488359 1.522094 2.549850 2.475372 3.001479 0.000000 6.908941 5.201125 5.528742 6.511443 3.552670 3.206711 2.591665 4.702919 1.523816 3.565307 0.000000 6.735330 2.895381 3.860344 4.269577 1.149936 1.464143 2.453895 2.412545 3.208989 2.462364 3.118463 0.000000 3.985877 4.776458 5.745967 6.653979 3.501134 2.557256 3.686119 3.507189 3.830740 1.388928 3.901446 2.810534 0.000000 3.982453 4.401396 4.942816 6.551350 4.835357 2.508732 3.038213 3.056042 3.382656 1.393682 4.325814 3.752426 2.391204 0.000000 7.320967 6.687677 6.916115 7.958350 4.936438 4.651601 3.916555 6.160423 2.522246 4.757649 1.521516 4.603170 4.934079 5.306717 0.000000 2.697599 6.006667 6.942042 7.953980 4.834059 3.831067 4.828314 4.649055 4.765901 2.417401 4.860914 4.197575 1.387957 2.769603 5.612414 0.000000 2.698633 5.707651 6.285449 7.864234 5.877589 3.796664 4.348660 4.313664 4.410809 2.419591 5.209816 4.881150 2.772619 1.384026 5.945565 2.408031 0.000000 8.972229 1.337830 2.187891 1.309510 3.468663 3.419999 4.040176 2.503181 5.451157 4.714035 5.848490 3.236620 5.451413 5.527276 7.353464 6.730425 6.789116 0.000000 1.730387 6.389181 7.161043 8.477734 5.865303 4.303010 5.085548 4.965492 5.000748 2.781680 5.431016 5.047603 2.391651 2.389563 6.076163 1.383161 1.386510 7.302894 0.000000 10.016203 2.063881 1.307258 1.348288 4.918469 4.289127 4.183165 3.449863 5.590775 5.688166 6.277474 4.505974 6.734038 6.183567 7.659054 7.995910 7.531445 2.075336 8.333196 0.000000 6.803514 3.099445 2.946915 4.871138 4.408129 2.147275 1.092071 2.639465 2.140135 2.897570 3.502492 3.354889 4.216398 2.899455 4.656743 5.207323 4.202939 4.317066 5.190986 4.120077 0.000000 7.810813 2.784220 2.733698 4.011655 3.332887 2.162887 1.091795 2.870219 2.151399 3.470844 2.872510 2.578241 4.507467 4.082721 4.206238 5.748099 5.416970 3.596188 6.117335 3.494979 1.740916 0.000000 6.423931 2.053507 2.559892 4.170538 4.386724 2.170613 2.813955 1.088486 4.150971 2.691204 5.177025 3.360795 3.896964 2.732329 6.537460 4.830533 3.941785 3.281986 4.837630 3.763526 2.456845 3.286885 0.000000 6.432766 2.060156 3.254471 3.905656 3.408819 2.176377 3.502500 1.089164 4.762685 2.677668 5.333178 2.652191 3.355473 3.363494 6.791018 4.408983 4.412370 2.672521 4.841695 4.090440 3.665902 3.833444 1.758122 0.000000 5.628479 5.056512 5.247552 6.836977 4.639649 2.908342 2.159571 4.217947 1.093601 2.731263 2.148827 3.730150 3.508336 2.775566 2.783236 4.173907 3.576199 6.093608 4.193417 6.324035 2.452224 3.054982 4.237397 4.937430 0.000000 7.365442 5.025575 4.864369 6.408933 4.885984 3.506684 2.110780 4.661014 1.094237 4.004671 2.141971 4.120754 4.907990 4.182345 2.684790 5.788870 5.183012 5.974494 5.898349 5.743604 2.396203 2.415005 4.747504 5.582597 1.742598 0.000000 7.854686 4.987200 5.267305 5.963290 3.202334 3.425376 2.781312 4.781012 2.157796 4.158111 1.094158 3.015710 4.525852 5.056564 2.151087 5.636658 6.073085 5.441127 6.313421 5.811454 3.773931 2.632948 5.391499 5.430063 3.055530 2.542546 0.000000 6.251856 5.187228 5.764521 6.595173 3.031652 2.972953 2.918489 4.512237 2.163459 3.067015 1.093326 2.673573 3.062537 4.032624 2.138635 4.016523 4.802472 5.758310 4.784900 6.536128 3.882081 3.343464 5.080578 4.938398 2.475989 3.053077 1.750116 0.000000 4.820317 4.845015 5.918613 6.480148 2.808487 2.794716 3.989964 3.771277 4.144829 2.156574 3.860362 2.452874 1.082528 3.384373 4.935549 2.122719 3.854769 5.273957 3.360541 6.746510 4.717845 4.611162 4.409211 3.520170 4.054566 5.237430 4.297222 2.883003 0.000000 4.819582 4.155277 4.423057 6.286488 5.274865 2.708144 2.832410 2.982182 3.358460 2.158452 4.590125 4.132902 3.382314 1.082897 5.575174 3.852181 2.120974 5.412082 3.360830 5.717430 2.314744 3.824016 2.359481 3.536002 2.843660 3.932342 5.242712 4.538052 4.296913 0.000000 7.805073 7.313210 7.638206 8.442416 5.075681 5.300461 4.746954 6.825391 3.476652 5.404941 2.171803 4.976727 5.349806 6.106083 1.090846 5.998850 6.687274 7.830031 6.630012 8.282436 5.589367 4.937176 7.318111 7.359640 3.771437 3.707562 2.499346 2.468636 5.159320 6.484026 0.000000 6.590703 7.132063 7.391973 8.611317 5.518774 4.900507 4.256245 6.414891 2.779260 4.677143 2.172028 5.058217 4.779885 5.017373 1.092025 5.207187 5.429017 7.914010 5.510519 8.263873 4.854645 4.775034 6.667982 7.002574 2.594821 3.003101 3.068894 2.511843 4.951787 5.345801 1.759504 0.000000 8.148570 7.006421 7.032816 8.149260 5.612566 5.205957 4.186503 6.628006 2.798863 5.476090 2.172462 5.253963 5.840329 5.900770 1.091846 6.553574 6.608291 7.698738 6.901752 7.720417 4.798638 4.324963 6.934798 7.376471 3.181648 2.511363 2.511023 3.059315 5.894640 5.988762 1.760514 1.761269 0.000000 2.852687 6.834069 7.846536 8.676191 5.238840 4.697887 5.738190 5.525184 5.588810 3.392607 5.445383 4.806291 2.142236 3.850942 6.075348 1.081366 3.391186 7.425521 2.148492 8.834388 6.208802 6.597806 5.802311 5.170677 5.035331 6.624401 6.187045 4.493374 2.433105 4.933540 6.290924 5.656711 7.087037 0.000000 2.853019 6.362775 6.790982 8.530835 6.882438 4.648783 5.009111 5.018796 5.042645 3.396016 5.992267 5.845085 3.854045 2.140164 6.614968 3.390731 1.081451 7.521718 2.151564 8.076172 4.660375 6.078935 4.449003 5.177505 4.134984 5.660227 6.883465 5.703863 4.936218 2.433791 7.424302 6.015553 7.176134 4.289463 0.000000 8.833333 2.129121 3.215214 2.138986 3.140468 3.639162 4.561325 2.835397 5.871478 4.763014 6.071142 3.149793 5.240233 5.728402 7.581568 6.490198 6.889881 1.079359 7.209988 3.134083 4.978973 4.228487 3.748584 2.611177 6.460888 6.531138 5.678649 5.797430 4.907708 5.805196 7.948076 8.126115 8.050866 7.059471 7.706326 0.000000 10.908912 3.104098 2.087876 2.140391 5.856622 5.206667 4.866323 4.436293 6.183093 6.605538 6.916125 5.463799 7.707305 7.004882 8.207988 8.959765 8.355458 3.116920 9.234956 1.079225 4.699104 4.099217 4.619917 5.130889 6.950852 6.159943 6.400783 7.300544 7.747141 6.433091 8.854032 8.845976 8.136661 9.825164 8.827286 4.146751 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4872944 0.1752902 0.1503275 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.160002 0.000000 8.905381 1.361891 0.000000 10.289450 2.190829 2.258156 0.000000 7.532728 3.622461 4.680401 4.519419 0.000000 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2.974790 4.037494 5.356476 4.652612 4.303953 0.000000 7.860057 7.353739 7.726503 8.463452 5.100776 5.337750 4.769548 6.871436 3.495956 5.459423 2.181306 5.011558 5.333460 6.214314 1.094354 5.983430 6.786458 7.833142 6.668713 8.357358 5.617754 4.958512 7.358440 7.412083 3.787539 3.735186 2.509809 2.488540 5.081279 6.628613 0.000000 6.570490 7.157318 7.465203 8.627495 5.506423 4.910738 4.274923 6.438592 2.797771 4.684315 2.178266 5.058004 4.690345 5.095673 1.095511 5.107547 5.485998 7.909277 5.480045 8.328564 4.885418 4.803376 6.689550 7.030503 2.604508 3.044020 3.079669 2.516440 4.801358 5.484361 1.768264 0.000000 8.137618 7.052765 7.124102 8.181619 5.673324 5.246816 4.215356 6.675014 2.809295 5.508601 2.179850 5.310270 5.798941 5.977007 1.095377 6.496862 6.657764 7.712956 6.884784 7.802177 4.828625 4.375925 6.969941 7.428167 3.179347 2.533463 2.525363 3.071126 5.808784 6.115589 1.768813 1.768603 0.000000 2.872603 6.944173 7.955348 8.828988 5.257768 4.723220 5.734092 5.612392 5.546335 3.407833 5.425712 4.829362 2.154099 3.868976 5.990369 1.082693 3.404622 7.571791 2.152822 8.969847 6.195914 6.596879 5.869013 5.313154 4.944909 6.569684 6.215808 4.498537 2.455410 4.952433 6.234172 5.504184 6.991831 0.000000 2.873256 6.373832 6.790682 8.562269 6.910287 4.676405 5.058687 5.027485 5.121260 3.410400 6.104017 5.874201 3.870134 2.152201 6.723240 3.403715 1.082752 7.555425 2.155104 8.092040 4.690299 6.124383 4.438102 5.208532 4.216546 5.722256 6.992706 5.830225 4.953152 2.455161 7.554029 6.116293 7.255878 4.298786 0.000000 8.982719 2.134242 3.239034 2.153435 3.123751 3.627633 4.511563 2.853934 5.829996 4.803880 6.025405 3.128755 5.344548 5.748418 7.544095 6.617876 6.947304 1.078781 7.308221 3.160220 4.930319 4.131627 3.780377 2.647831 6.424477 6.484478 5.636294 5.732788 5.032130 5.773941 7.905666 8.079766 8.023118 7.222704 7.754060 0.000000 10.999608 3.136870 2.100858 2.154912 6.023851 5.284295 4.918051 4.482539 6.239060 6.675902 6.990865 5.593067 7.815924 7.026245 8.302249 9.063387 8.383374 3.143919 9.296218 1.079478 4.716624 4.161652 4.642804 5.166010 6.999413 6.208013 6.482389 7.353303 7.879437 6.408740 8.948448 8.931200 8.240717 9.953258 8.834959 4.173446 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4832030 0.1718064 0.1477754 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= 565 564 565 565 565 MxSgAt= 37 MxSgA2= 37. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1609.1778457980 37 37 37 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 -0.0421006019 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 570 A 550 A 550 873 570 76 76 1610.6294296820 37 37 37 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 -0.0423545864 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 570 A 550 A 550 873 570 76 76 1609.8197367261 37 37 37 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 -0.0424288820 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 570 A 550 A 550 873 570 76 76 1609.7659833007 37 37 37 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 -0.0422796842 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 570 A 550 A 550 873 570 76 76 1611.3445746213 37 37 37 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 -0.0423632211 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 570 A 550 A 550 873 570 76 76 1611.7728675098 37 37 37 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 -0.0423628607 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 570 A 550 A 550 873 570 76 76 1611.1682637307 37 37 37 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 -0.0423120712 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 570 A 550 A 550 873 570 76 76 1611.2105693153 37 37 37 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 -0.0423400824 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 570 A 550 A 550 873 570 76 76 1611.1401469490 37 37 37 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 -0.0423386922 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 570 A 550 A 550 873 570 76 76 1611.0696372838 37 37 37 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 -0.0423324652 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 570 A 550 A 550 873 570 76 76 1611.0867476708 37 37 37 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 -0.0423334995 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 570 A 550 A 550 873 570 76 76 1611.1134284780 37 37 37 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 -0.0423337139 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 570 A 550 A 550 873 570 76 76 1611.2170972007 37 37 37 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 -0.0423477964 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 570 A 550 A 550 873 570 76 76 1611.1952951060 37 37 37 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 -0.0423432238 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= 550 RedAO= T EigKep= 1.11D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.86D-07 NBFU= 548 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= 565 564 564 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.81470873628 -1261.01387131152 -0.199162575239 -1261.26407184629 -0.250200534773 -1261.28993101710 -0.025859170803 -1261.31157512720 -0.021644110109 -1261.31244944659 -0.000874319388 -1261.31257022442 -0.000120777825 -1261.31257732446 -0.000007100046 -1261.31257795840 -0.000000633938 -1261.31257806767 -0.000000109263 -1261.31257807265 -0.000000004981 -1261.31257807341 -0.000000000759 -1261.31257807329 0.000000000111 -1261.31257807343 -0.000000000132 -1261.31257807335 0.000000000080 -1261.31257807 15 1.257210626537e+03 -6.200595685342e+03 2.058379767556e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. -1.36093163e+00 -4.96306617e-01 -1.23503970e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005149441 0.014594725 0.001589473 -0.004194483 0.008227385 0.007196820 0.001669708 0.005208954 -0.017766900 0.003126530 -0.014741530 0.004258726 0.003059426 -0.002580463 0.005500548 0.001344746 -0.000270852 0.002492553 0.001407434 -0.002633190 -0.005189088 -0.007312026 0.005032677 -0.000015633 0.000912384 0.001462918 -0.003026642 -0.000502211 0.000389527 -0.000083286 0.000723131 -0.000286220 0.002555159 -0.000935172 0.001507926 -0.001527609 0.001882343 -0.001692868 0.004405245 -0.000853983 -0.001986230 -0.005009608 0.002848175 0.001811681 0.000130507 0.000980495 0.001437851 0.004791834 -0.001944275 0.001415769 -0.004177507 -0.003841945 0.003662481 0.015611580 0.002590350 -0.007183172 -0.000953757 0.003273580 -0.013561608 -0.011076236 -0.001249233 0.000088793 0.000217965 -0.000268679 -0.000878110 0.000973195 0.000800706 0.000278795 -0.000800339 0.000296268 -0.000524461 0.001242766 -0.000655461 0.001057662 0.000468386 0.001243382 -0.000312590 -0.001295099 0.000103785 -0.001631763 0.000014751 -0.001421456 -0.000061230 0.000605410 0.000600176 -0.001023111 -0.000042730 0.000296736 -0.000822590 0.000023489 0.001554237 0.000069820 0.001956682 -0.001163268 0.002093953 -0.000534863 0.001011957 -0.000920303 -0.002018601 -0.000194601 0.001067692 0.000708020 -0.000569548 0.001100915 -0.000451197 0.000345801 0.000859672 -0.000466805 0.000184429 -0.000258905 -0.000307208 0.017766900 0.004213517 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.31537741338 -1261.31538304846 -0.000005635078 -1261.31538302554 0.000000022922 -1261.31538312351 -0.000000097969 -1261.31538312496 -0.000000001452 -1261.31538312609 -0.000000001123 -1261.31538312617 -0.000000000085 -1261.31538312621 -0.000000000037 -1261.31538312625 -0.000000000046 -1261.31538312606 0.000000000190 -1261.31538313 10 1.256660993623e+03 -6.175061634743e+03 2.045935193636e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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) PT57571.400S Tue Jul 27 15:24:21 2021 -1.25812323e+00 -5.08665300e-01 -1.17817629e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.3153831 1.713E-9 9.629E-6 8.6054548,-17.338253,8.7327982,4.3732697,-3.6846311,3.3145338 C01 [X(C15H17Cl1N4)] -0.7229458 1.3076727 -0.9985266 0.000003025 -0.000011274 -0.000010062 0.000013314 0.000009810 -0.000036138 -0.000029159 0.000005402 0.000047194 0.000008761 0.000004659 0.000000969 0.000004370 0.000001600 0.000004887 0.000025050 -0.000003143 0.000012561 -0.000003109 -0.000006680 -0.000002285 -0.000016212 0.000007342 0.000010675 -0.000001230 0.000007040 -0.000009577 0.000001455 0.000009821 0.000007782 -0.000002577 -0.000001260 0.000006064 -0.000002200 0.000022962 -0.000003636 0.000002729 0.000000109 -0.000005283 -0.000004528 0.000014156 -0.000008241 0.000001482 0.000003172 -0.000006259 -0.000001202 -0.000003224 -0.000009834 0.000001768 -0.000016831 -0.000003467 -0.000010325 -0.000018215 0.000006927 -0.000005440 0.000007078 -0.000002885 0.000017728 -0.000025176 0.000008672 0.000004275 -0.000003688 0.000003836 0.000001152 0.000000738 0.000006174 0.000006316 -0.000005894 -0.000000221 0.000002644 -0.000004941 -0.000001708 -0.000002223 -0.000003735 -0.000000062 -0.000002731 -0.000002674 0.000000809 0.000000165 0.000002037 -0.000001498 -0.000000205 0.000003853 -0.000003428 0.000000289 0.000002843 -0.000004590 -0.000001977 -0.000003393 0.000003190 -0.000004089 0.000002148 -0.000004284 -0.000002321 -0.000001349 -0.000005636 -0.000002648 -0.000000856 -0.000001764 -0.000003115 0.000005268 -0.000007054 -0.000001527 -0.000000384 -0.000003444 0.000000211 0.000005904 0.000001336 0.000002085 -0.000003223 0.000010280 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES04 PAULAPLA Optimization myclobutanil CONF24 octanol EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization myclobutanil CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF24/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7661 1.3619 1.4538 1.3477 1.3205 1.324 1.3621 1.1529 1.5648 1.5691 1.5341 1.4691 1.5337 1.0926 1.0929 1.0877 1.0898 1.532 1.0954 1.0965 1.3953 1.3999 1.5301 1.0964 1.0946 1.3945 1.0832 1.391 1.0837 1.0944 1.0955 1.0954 1.3883 1.0827 1.3915 1.0828 1.0788 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.6321 109.4529 128.903 102.745 102.986 110.6537 111.9654 109.2868 107.3372 106.3913 111.0504 116.6359 106.5085 107.9785 108.859 109.9831 106.362 114.3828 107.2959 108.0231 108.8099 109.4172 108.7738 116.1985 109.6573 106.5283 109.1077 108.7838 106.0711 122.6403 118.6565 118.7018 112.104 109.5514 109.8607 109.7907 108.944 106.4271 121.0123 120.6203 118.3668 121.0388 120.5236 118.4347 111.348 111.035 111.1695 107.7001 107.7584 107.657 118.9942 120.2968 120.709 118.9481 120.41 120.6415 110.1695 122.7929 127.0376 119.3767 119.3185 121.3048 114.6466 121.857 123.4949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A66 A67 5 5 12 12 6 6 4 4 -1 -2 176.6769 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.3282 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 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 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 16 178.8713 0.0252 -89.0263 31.7647 148.8799 89.5756 -149.6335 -32.5182 -0.0435 179.9647 -178.781 1.2271 0.0006 179.5669 0.0407 -179.9679 -0.0258 -179.5841 165.578 43.8552 -70.0407 45.8806 -75.8422 170.2619 -77.5873 160.6899 46.794 56.0468 -63.9019 177.3761 178.4882 58.5394 -60.1826 -62.5613 177.4899 58.7679 -122.1867 57.3846 116.1897 -64.239 0.2825 179.8538 61.841 -62.4335 -176.8039 -177.6785 58.047 -56.3234 -61.5129 174.2126 59.8422 173.1338 50.9908 -65.5834 -62.3094 175.5475 58.9733 52.9855 -69.1576 174.2682 179.517 -0.1833 -0.0542 -179.7545 -179.6363 -0.2721 -0.0478 179.3164 179.307 59.304 -60.5253 -58.6865 -178.6894 61.4813 57.4983 -62.5047 177.666 0.0927 -179.811 179.7996 -0.1042 0.1084 179.8666 -179.2688 0.4895 -179.9408 -0.0303 -0.0374 179.8731 179.8417 -0.0689 0.084 -179.8266 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00242 0.00318 0.00374 0.00406 0.00521 0.00604 0.00807 0.00882 0.01583 0.01737 0.01774 0.02174 0.02368 0.02400 0.02598 0.02685 0.02889 0.02961 0.03313 0.03681 0.03717 0.03812 0.03849 0.03923 0.04073 0.04283 0.04518 0.04554 0.05078 0.05778 0.06040 0.06490 0.06731 0.07152 0.07278 0.07546 0.07759 0.08578 0.08689 0.09219 0.10143 0.10943 0.11284 0.11651 0.11732 0.11900 0.12028 0.12040 0.12454 0.12969 0.13446 0.13773 0.15293 0.15781 0.17427 0.17817 0.17995 0.18547 0.19733 0.20090 0.20872 0.22221 0.22979 0.23357 0.24767 0.24856 0.25423 0.26054 0.26561 0.27991 0.28577 0.29361 0.30124 0.31729 0.32227 0.32292 0.32727 0.32894 0.32918 0.33139 0.33435 0.33543 0.33832 0.34022 0.34294 0.34544 0.35161 0.36027 0.36169 0.36261 0.36575 0.36908 0.37281 0.38017 0.40100 0.40464 0.41759 0.43596 0.44305 0.46448 0.47254 0.49897 0.50654 0.55651 1.24563 Angle between quadratic step and forces= 71.91 degrees. 1 2 0.00037089 0.00000007 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 R35 R36 R37 R38 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33736 2.57360 2.74735 2.54682 2.49534 2.50194 2.57408 2.17868 2.95697 2.96508 2.89894 2.77626 2.89828 2.06474 2.06520 2.05551 2.05948 2.89501 2.07005 2.07216 2.63681 2.64535 2.89155 2.07199 2.06849 2.63520 2.04701 2.62861 2.04786 2.06803 2.07022 2.06996 2.62343 2.04599 2.62959 2.04610 2.03860 2.03992 2.12288 1.91031 2.24978 1.79324 1.79744 1.93127 1.95416 1.90742 1.87339 1.85688 1.93819 2.03568 1.85892 1.88458 1.89995 1.91957 1.85637 1.99636 1.87267 1.88536 1.89909 1.90969 1.89846 2.02805 1.91388 1.85927 1.90429 1.89863 1.85129 2.14048 2.07095 2.07174 1.95658 1.91203 1.91743 1.91621 1.90143 1.85750 2.11206 2.10522 2.06589 2.11252 2.10353 2.06708 1.94339 1.93793 1.94027 1.87972 1.88074 1.87897 2.07684 2.09958 2.10677 2.07604 2.10155 2.10559 1.92282 2.14314 2.21722 2.08352 2.08250 2.11717 2.00096 2.12681 2.15539 3.08359 3.12987 3.12189 0.00044 -1.55380 0.55440 2.59844 1.56339 -2.61160 -0.56755 -0.00076 3.14098 -3.12032 0.02142 0.00001 3.13403 0.00071 -3.14103 -0.00045 -3.13433 2.88988 0.76542 -1.22244 0.80077 -1.32370 2.97163 -1.35415 2.80457 0.81671 0.97820 -1.11530 3.09580 3.11521 1.02171 -1.05038 -1.09190 3.09778 1.02569 -2.13256 1.00155 2.02789 -1.12118 0.00493 3.13904 1.07933 -1.08967 -3.08581 -3.10107 1.01311 -0.98303 -1.07360 3.04058 1.04444 3.02176 0.88996 -1.14465 -1.08750 3.06388 1.02928 0.92477 -1.20703 3.04155 3.13316 -0.00320 -0.00095 -3.13731 -3.13525 -0.00475 -0.00083 3.12966 3.12950 1.03505 -1.05637 -1.02427 -3.11872 1.07305 1.00353 -1.09091 3.10086 0.00162 -3.13829 3.13810 -0.00182 0.00189 3.13927 -3.12883 0.00854 -3.14056 -0.00053 -0.00065 3.13938 3.13883 -0.00120 0.00147 -3.13857 -0.00001 -0.00003 0.00001 0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00003 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 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-0.00028 -0.00013 -0.00021 -0.00029 -0.00014 -0.00022 -0.00031 -0.00016 -0.00024 0.00004 0.00001 0.00011 0.00009 0.00001 -0.00002 -0.00006 -0.00001 -0.00005 -0.00005 0.00001 -0.00004 -0.00001 0.00004 0.00000 -0.00009 -0.00008 -0.00010 -0.00014 -0.00013 -0.00015 -0.00010 -0.00008 -0.00010 0.00002 0.00000 0.00004 0.00002 -0.00000 0.00003 -0.00003 0.00001 -0.00019 -0.00019 -0.00018 -0.00020 -0.00020 -0.00020 -0.00017 -0.00017 -0.00016 -0.00003 -0.00003 -0.00002 -0.00002 0.00001 -0.00002 -0.00003 -0.00006 0.00005 0.00001 0.00005 0.00001 -0.00004 -0.00000 -0.00001 0.00003 3.33730 2.57349 2.74739 2.54687 2.49537 2.50194 2.57406 2.17868 2.95697 2.96516 2.89897 2.77622 2.89827 2.06473 2.06520 2.05550 2.05946 2.89501 2.07004 2.07215 2.63678 2.64537 2.89154 2.07198 2.06849 2.63519 2.04700 2.62857 2.04785 2.06802 2.07021 2.06996 2.62342 2.04599 2.62959 2.04611 2.03859 2.03991 2.12291 1.91029 2.24978 1.79330 1.79745 1.93120 1.95419 1.90741 1.87338 1.85700 1.93813 2.03564 1.85895 1.88456 1.89995 1.91957 1.85640 1.99637 1.87258 1.88537 1.89903 1.90976 1.89852 2.02799 1.91388 1.85929 1.90429 1.89866 1.85132 2.14044 2.07097 2.07175 1.95656 1.91203 1.91742 1.91621 1.90144 1.85753 2.11205 2.10522 2.06591 2.11252 2.10351 2.06710 1.94338 1.93791 1.94026 1.87974 1.88076 1.87898 2.07685 2.09959 2.10674 2.07604 2.10159 2.10555 1.92282 2.14310 2.21726 2.08352 2.08250 2.11717 2.00092 2.12682 2.15542 3.08359 3.12992 3.12172 0.00028 -1.55419 0.55389 2.59796 1.56299 -2.61213 -0.56805 -0.00060 3.14108 -3.12014 0.02154 0.00012 3.13407 0.00062 -3.14106 -0.00047 -3.13428 2.88958 0.76512 -1.22278 0.80050 -1.32396 2.97133 -1.35435 2.80437 0.81647 0.97792 -1.11543 3.09559 3.11492 1.02156 -1.05060 -1.09221 3.09762 1.02545 -2.13252 1.00157 2.02800 -1.12109 0.00494 3.13903 1.07927 -1.08968 -3.08586 -3.10112 1.01312 -0.98306 -1.07361 3.04063 1.04445 3.02166 0.88988 -1.14475 -1.08765 3.06375 1.02913 0.92468 -1.20711 3.04145 3.13318 -0.00320 -0.00091 -3.13728 -3.13525 -0.00472 -0.00086 3.12967 3.12931 1.03486 -1.05655 -1.02447 -3.11892 1.07285 1.00337 -1.09108 3.10070 0.00159 -3.13833 3.13808 -0.00184 0.00190 3.13924 -3.12886 0.00849 -3.14051 -0.00052 -0.00060 3.13939 3.13879 -0.00120 0.00145 -3.13854 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001344 0.000371 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.221011e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 15 16 16 17 17 18 20 19 3 8 18 20 18 20 12 7 8 10 12 9 21 22 23 24 11 25 26 13 14 15 27 28 16 29 17 30 31 32 33 19 34 19 35 36 37 1.7661 1.3619 1.4538 1.3477 1.3205 1.324 1.3621 1.1529 1.5648 1.5691 1.5341 1.4691 1.5337 1.0926 1.0929 1.0877 1.0898 1.532 1.0954 1.0965 1.3953 1.3999 1.5301 1.0964 1.0946 1.3945 1.0832 1.391 1.0837 1.0944 1.0955 1.0954 1.3883 1.0827 1.3915 1.0828 1.0788 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 3 8 2 18 7 7 7 8 8 10 6 6 6 9 9 21 2 2 2 6 6 23 7 7 7 11 11 25 6 6 13 9 9 9 15 15 27 10 10 16 10 10 17 11 11 11 31 31 32 13 13 19 14 14 19 2 2 4 1 1 16 3 3 4 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 8 18 18 20 20 8 10 12 10 12 12 9 21 22 21 22 22 6 23 24 23 24 24 11 25 26 25 26 26 13 14 14 15 27 28 27 28 28 16 29 29 17 30 30 31 32 33 32 33 33 19 34 34 19 35 35 4 36 36 16 17 17 4 37 37 121.6321 109.4529 128.903 102.745 102.986 110.6537 111.9654 109.2868 107.3372 106.3913 111.0504 116.6359 106.5085 107.9785 108.859 109.9831 106.362 114.3828 107.2959 108.0231 108.8099 109.4172 108.7738 116.1985 109.6573 106.5283 109.1077 108.7838 106.0711 122.6403 118.6565 118.7018 112.104 109.5514 109.8607 109.7907 108.944 106.4271 121.0123 120.6203 118.3668 121.0388 120.5236 118.4347 111.348 111.035 111.1695 107.7001 107.7584 107.657 118.9942 120.2968 120.709 118.9481 120.41 120.6415 110.1695 122.7929 127.0376 119.3767 119.3185 121.3048 114.6466 121.857 123.4949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A66 5 12 6 4 -1 176.6769 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 8 18 3 3 3 18 18 18 3 3 8 8 2 2 20 20 18 18 8 8 8 10 10 10 12 12 12 7 7 7 10 10 10 12 12 12 7 7 8 8 12 12 6 6 6 21 21 21 22 22 22 7 7 7 25 25 25 26 26 26 6 6 14 14 6 6 13 13 9 9 9 27 27 27 28 28 28 10 10 29 29 10 10 30 30 13 13 34 34 14 14 35 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 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 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 3 3 8 8 8 8 8 8 18 18 18 18 20 20 18 18 20 20 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 20 20 6 23 24 6 23 24 4 36 4 36 4 37 2 36 3 37 9 21 22 9 21 22 9 21 22 2 23 24 2 23 24 2 23 24 13 14 13 14 13 14 11 25 26 11 25 26 11 25 26 15 27 28 15 27 28 15 27 28 16 29 16 29 17 30 17 30 31 32 33 31 32 33 31 32 33 19 34 19 34 19 35 19 35 1 17 1 17 1 16 1 178.8713 0.0252 -89.0263 31.7647 148.8799 89.5756 -149.6335 -32.5182 -0.0435 179.9647 -178.781 1.2271 0.0006 179.5669 0.0407 -179.9679 -0.0258 -179.5841 165.578 43.8552 -70.0407 45.8806 -75.8422 170.2619 -77.5873 160.6899 46.794 56.0468 -63.9019 177.3761 178.4882 58.5394 -60.1826 -62.5613 177.4899 58.7679 -122.1867 57.3846 116.1897 -64.239 0.2825 179.8538 61.841 -62.4335 -176.8039 -177.6785 58.047 -56.3234 -61.5129 174.2126 59.8422 173.1338 50.9908 -65.5834 -62.3094 175.5475 58.9733 52.9855 -69.1576 174.2682 179.517 -0.1833 -0.0542 -179.7545 -179.6363 -0.2721 -0.0478 179.3164 179.307 59.304 -60.5253 -58.6865 -178.6894 61.4813 57.4983 -62.5047 177.666 0.0927 -179.811 179.7996 -0.1042 0.1084 179.8666 -179.2688 0.4895 -179.9408 -0.0303 -0.0374 179.8731 179.8417 -0.0689 0.084 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.1952951060 37 37 37 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 -0.0423432238 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.160002 0.000000 8.905381 1.361891 0.000000 10.289450 2.190829 2.258156 0.000000 7.532728 3.622461 4.680401 4.519419 0.000000 6.085745 2.541460 3.355534 4.471755 2.620909 0.000000 6.802902 3.022624 3.216979 4.686681 3.469902 1.564759 0.000000 6.712983 1.453834 2.458702 3.608244 3.386135 1.569055 2.577284 0.000000 6.568949 4.535831 4.698321 6.084919 4.057855 2.636766 1.533702 3.975716 0.000000 4.552425 3.830454 4.643815 5.887460 3.501924 1.534054 2.568566 2.499962 3.029040 0.000000 6.975630 5.230323 5.602293 6.521506 3.580890 3.241657 2.602649 4.742216 1.531971 3.621508 0.000000 6.786222 2.948907 3.971293 4.343724 1.152906 1.469134 2.474961 2.433372 3.237211 2.476026 3.154460 0.000000 4.024711 4.859571 5.839103 6.767099 3.508727 2.570862 3.681176 3.572533 3.804106 1.395338 3.899633 2.821177 0.000000 4.022887 4.403286 4.950934 6.575104 4.855272 2.524400 3.079121 3.049194 3.454705 1.399861 4.425088 3.771862 2.404727 0.000000 7.342532 6.726997 7.002199 7.982166 4.964047 4.685324 3.941174 6.202914 2.540159 4.796757 1.530141 4.637393 4.895043 5.400554 0.000000 2.729763 6.093864 7.029964 8.075773 4.847028 3.851692 4.829385 4.718835 4.742268 2.428286 4.866073 4.214861 1.394486 2.786286 5.568492 0.000000 2.731659 5.730571 6.302734 7.910954 5.900567 3.818310 4.382439 4.330039 4.464036 2.429511 5.299170 4.905011 2.787384 1.391000 6.021369 2.423028 0.000000 9.099657 1.347720 2.212153 1.323972 3.522865 3.436658 4.018364 2.528034 5.439960 4.762805 5.842577 3.271429 5.554815 5.544880 7.358829 6.846435 6.834980 0.000000 1.766053 6.443664 7.209856 8.562724 5.879266 4.319800 5.095973 5.008123 5.005871 2.786373 5.473594 5.064041 2.397624 2.396860 6.084292 1.388258 1.391520 7.386033 0.000000 10.118961 2.095680 1.320475 1.362147 5.067614 4.358377 4.219200 3.494925 5.632190 5.757012 6.336379 4.622059 6.845245 6.205603 7.733547 8.105767 7.565866 2.102108 8.402597 0.000000 6.829455 3.079083 2.955453 4.848692 4.425535 2.148003 1.092615 2.633120 2.151601 2.896586 3.516941 3.366608 4.202547 2.915538 4.687098 5.197565 4.215204 4.283994 5.185111 4.123031 0.000000 7.853814 2.768314 2.789940 3.980098 3.355071 2.167594 1.092858 2.867718 2.166145 3.485656 2.876140 2.594050 4.503955 4.115264 4.238056 5.750836 5.447280 3.537668 6.127851 3.528386 1.749542 0.000000 6.485439 2.058419 2.565715 4.200803 4.408661 2.178455 2.826103 1.087727 4.171607 2.698214 5.210528 3.375712 3.942597 2.703329 6.573495 4.881725 3.938137 3.307783 4.862394 3.787146 2.451941 3.290351 0.000000 6.557933 2.069254 3.279119 3.942469 3.411353 2.187837 3.517639 1.089831 4.796392 2.721936 5.379761 2.654076 3.462148 3.374596 6.838958 4.527109 4.456917 2.701269 4.926311 4.127139 3.666595 3.822835 1.770284 0.000000 5.630781 5.065363 5.290197 6.840145 4.632374 2.909356 2.163912 4.231460 1.095424 2.728072 2.155358 3.726993 3.437723 2.842706 2.792879 4.106740 3.619582 6.083286 4.169081 6.359820 2.467992 3.066904 4.249871 4.961573 0.000000 7.373083 5.036544 4.909366 6.401000 4.933343 3.533499 2.124034 4.684507 1.096537 4.025590 2.152011 4.163160 4.878486 4.239406 2.714992 5.754188 5.218540 5.956937 5.886482 5.774793 2.409066 2.449419 4.762496 5.612562 1.751396 0.000000 7.944165 5.027107 5.350560 5.976586 3.285693 3.480900 2.794126 4.834414 2.161800 4.234991 1.096448 3.094392 4.566178 5.156984 2.163245 5.680336 6.167799 5.440840 6.377642 5.877295 3.782954 2.633873 5.433704 5.490185 3.060659 2.540360 0.000000 6.353271 5.193805 5.816033 6.587302 2.999665 2.978647 2.905797 4.528832 2.164366 3.120182 1.094600 2.659237 3.065959 4.134455 2.151039 4.043924 4.909325 5.732533 4.854835 6.574991 3.878293 3.310728 5.097016 4.965462 2.480183 3.059106 1.754751 0.000000 4.863613 4.945156 6.031632 6.616325 2.805239 2.797699 3.962482 3.846550 4.081081 2.158723 3.805060 2.451465 1.083232 3.395123 4.839645 2.133858 3.870423 5.397875 3.371168 6.880646 4.689085 4.585459 4.463437 3.641681 3.947818 5.176834 4.298961 2.815578 0.000000 4.863465 4.108364 4.382463 6.258644 5.291572 2.717439 2.894178 2.930976 3.472820 2.162156 4.716316 4.147867 3.394190 1.083679 5.714586 3.869763 2.131844 5.378600 3.372006 5.689899 2.356916 3.870589 2.276516 3.493148 2.974790 4.037494 5.356476 4.652612 4.303953 0.000000 7.860057 7.353739 7.726503 8.463452 5.100776 5.337750 4.769548 6.871436 3.495956 5.459423 2.181306 5.011558 5.333460 6.214314 1.094354 5.983430 6.786458 7.833142 6.668713 8.357358 5.617754 4.958512 7.358440 7.412083 3.787539 3.735186 2.509809 2.488540 5.081279 6.628613 0.000000 6.570490 7.157318 7.465203 8.627495 5.506423 4.910738 4.274923 6.438592 2.797771 4.684315 2.178266 5.058004 4.690345 5.095673 1.095511 5.107547 5.485998 7.909277 5.480045 8.328564 4.885418 4.803376 6.689550 7.030503 2.604508 3.044020 3.079669 2.516440 4.801358 5.484361 1.768264 0.000000 8.137618 7.052765 7.124102 8.181619 5.673324 5.246816 4.215356 6.675014 2.809295 5.508601 2.179850 5.310270 5.798941 5.977007 1.095377 6.496862 6.657764 7.712956 6.884784 7.802177 4.828625 4.375925 6.969941 7.428167 3.179347 2.533463 2.525363 3.071126 5.808784 6.115589 1.768813 1.768603 0.000000 2.872603 6.944173 7.955348 8.828988 5.257768 4.723220 5.734092 5.612392 5.546335 3.407833 5.425712 4.829362 2.154099 3.868976 5.990369 1.082693 3.404622 7.571791 2.152822 8.969847 6.195914 6.596879 5.869013 5.313154 4.944909 6.569684 6.215808 4.498537 2.455410 4.952433 6.234172 5.504184 6.991831 0.000000 2.873256 6.373832 6.790682 8.562269 6.910287 4.676405 5.058687 5.027485 5.121260 3.410400 6.104017 5.874201 3.870134 2.152201 6.723240 3.403715 1.082752 7.555425 2.155104 8.092040 4.690299 6.124383 4.438102 5.208532 4.216546 5.722256 6.992706 5.830225 4.953152 2.455161 7.554029 6.116293 7.255878 4.298786 0.000000 8.982719 2.134242 3.239034 2.153435 3.123751 3.627633 4.511563 2.853934 5.829996 4.803880 6.025405 3.128755 5.344548 5.748418 7.544095 6.617876 6.947304 1.078781 7.308221 3.160220 4.930319 4.131627 3.780377 2.647831 6.424477 6.484478 5.636294 5.732788 5.032130 5.773941 7.905666 8.079766 8.023118 7.222704 7.754060 0.000000 10.999608 3.136870 2.100858 2.154912 6.023851 5.284295 4.918051 4.482539 6.239060 6.675902 6.990865 5.593067 7.815924 7.026245 8.302249 9.063387 8.383374 3.143919 9.296218 1.079478 4.716624 4.161652 4.642804 5.166010 6.999413 6.208013 6.482389 7.353303 7.879437 6.408740 8.948448 8.931200 8.240717 9.953258 8.834959 4.173446 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4832030 0.1718064 0.1477754 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= 550 RedAO= T EigKep= 1.11D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.86D-07 NBFU= 548 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= 565 564 565 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31538312624 -1261.31538313 1 1.256660993746e+03 -6.175061634862e+03 2.045935193633e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11440 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= 830000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.59D-14 1.00D-09 XBig12= 2.42D+02 6.31D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.59D-14 1.00D-09 XBig12= 4.30D+01 9.35D-01. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 4.35D-01 4.97D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 1.74D-03 2.92D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 5.44D-06 2.23D-04. 98 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.00D-08 1.02D-05. 32 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.46D-11 3.00D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.81D-14 1.32D-08. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 688 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 277.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 342.074 17.310 213.697 2.839 16.277 276.800 364.280 23.506 230.559 6.444 24.301 333.460 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT41628.800S Tue Jul 27 16:07:48 2021 -1.25812316e+00 -5.08665202e-01 -1.17817613e+00 3.42074220e+02 1.73096860e+01 2.13697236e+02 2.83891973e+00 1.62769587e+01 2.76799695e+02 -19.7379 -9.0830 -0.0008 0.0017 0.0020 7.2555 33.3056 38.2688 48.1095 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.1501 36.5661 48.0705 64.5601 81.0723 91.9897 103.1198 110.4694 135.2433 164.2290 175.2525 180.5914 198.7064 250.2017 262.2255 284.9477 310.7345 329.5739 376.5175 383.9014 412.1887 420.9645 428.7905 515.6712 531.1598 536.7641 618.5982 643.6672 648.7820 682.4471 691.6629 716.0847 737.3424 763.0454 763.2967 830.3001 838.1257 849.6565 870.8698 883.5608 891.9104 905.6508 934.9623 946.4262 969.3132 977.9639 997.7135 1013.5538 1025.9234 1028.4787 1046.4250 1064.7829 1091.7337 1098.9596 1135.4434 1140.2393 1143.6891 1151.7724 1211.0575 1216.5765 1226.7288 1228.5474 1275.7058 1288.3093 1304.5006 1318.8393 1331.7650 1336.9861 1347.1956 1360.7801 1388.3375 1396.6810 1403.7342 1407.8001 1413.0421 1429.5578 1466.9944 1474.6844 1483.5599 1483.6761 1486.7583 1488.8949 1498.4247 1519.5776 1534.0010 1611.5507 1629.5775 2339.4463 3009.5138 3013.0010 3017.4498 3038.9681 3051.7382 3058.6561 3075.1153 3077.6221 3094.8145 3099.2285 3160.0148 3180.2147 3187.5207 3202.0424 3203.7836 3248.8065 3263.0064 5.2122 5.6788 4.3483 4.4970 5.1118 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-0.000000382 -0.000003446 0.000000211 0.000005903 0.000001335 0.000002085 -0.000003224 0.000010280 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF24/o #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 myclobutanil CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.1952951060 37 37 37 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 -0.0423432238 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.160002 0.000000 8.905381 1.361891 0.000000 10.289450 2.190829 2.258156 0.000000 7.532728 3.622461 4.680401 4.519419 0.000000 6.085745 2.541460 3.355534 4.471755 2.620909 0.000000 6.802902 3.022624 3.216979 4.686681 3.469902 1.564759 0.000000 6.712983 1.453834 2.458702 3.608244 3.386135 1.569055 2.577284 0.000000 6.568949 4.535831 4.698321 6.084919 4.057855 2.636766 1.533702 3.975716 0.000000 4.552425 3.830454 4.643815 5.887460 3.501924 1.534054 2.568566 2.499962 3.029040 0.000000 6.975630 5.230323 5.602293 6.521506 3.580890 3.241657 2.602649 4.742216 1.531971 3.621508 0.000000 6.786222 2.948907 3.971293 4.343724 1.152906 1.469134 2.474961 2.433372 3.237211 2.476026 3.154460 0.000000 4.024711 4.859571 5.839103 6.767099 3.508727 2.570862 3.681176 3.572533 3.804106 1.395338 3.899633 2.821177 0.000000 4.022887 4.403286 4.950934 6.575104 4.855272 2.524400 3.079121 3.049194 3.454705 1.399861 4.425088 3.771862 2.404727 0.000000 7.342532 6.726997 7.002199 7.982166 4.964047 4.685324 3.941174 6.202914 2.540159 4.796757 1.530141 4.637393 4.895043 5.400554 0.000000 2.729763 6.093864 7.029964 8.075773 4.847028 3.851692 4.829385 4.718835 4.742268 2.428286 4.866073 4.214861 1.394486 2.786286 5.568492 0.000000 2.731659 5.730571 6.302734 7.910954 5.900567 3.818310 4.382439 4.330039 4.464036 2.429511 5.299170 4.905011 2.787384 1.391000 6.021369 2.423028 0.000000 9.099657 1.347720 2.212153 1.323972 3.522865 3.436658 4.018364 2.528034 5.439960 4.762805 5.842577 3.271429 5.554815 5.544880 7.358829 6.846435 6.834980 0.000000 1.766053 6.443664 7.209856 8.562724 5.879266 4.319800 5.095973 5.008123 5.005871 2.786373 5.473594 5.064041 2.397624 2.396860 6.084292 1.388258 1.391520 7.386033 0.000000 10.118961 2.095680 1.320475 1.362147 5.067614 4.358377 4.219200 3.494925 5.632190 5.757012 6.336379 4.622059 6.845245 6.205603 7.733547 8.105767 7.565866 2.102108 8.402597 0.000000 6.829455 3.079083 2.955453 4.848692 4.425535 2.148003 1.092615 2.633120 2.151601 2.896586 3.516941 3.366608 4.202547 2.915538 4.687098 5.197565 4.215204 4.283994 5.185111 4.123031 0.000000 7.853814 2.768314 2.789940 3.980098 3.355071 2.167594 1.092858 2.867718 2.166145 3.485656 2.876140 2.594050 4.503955 4.115264 4.238056 5.750836 5.447280 3.537668 6.127851 3.528386 1.749542 0.000000 6.485439 2.058419 2.565715 4.200803 4.408661 2.178455 2.826103 1.087727 4.171607 2.698214 5.210528 3.375712 3.942597 2.703329 6.573495 4.881725 3.938137 3.307783 4.862394 3.787146 2.451941 3.290351 0.000000 6.557933 2.069254 3.279119 3.942469 3.411353 2.187837 3.517639 1.089831 4.796392 2.721936 5.379761 2.654076 3.462148 3.374596 6.838958 4.527109 4.456917 2.701269 4.926311 4.127139 3.666595 3.822835 1.770284 0.000000 5.630781 5.065363 5.290197 6.840145 4.632374 2.909356 2.163912 4.231460 1.095424 2.728072 2.155358 3.726993 3.437723 2.842706 2.792879 4.106740 3.619582 6.083286 4.169081 6.359820 2.467992 3.066904 4.249871 4.961573 0.000000 7.373083 5.036544 4.909366 6.401000 4.933343 3.533499 2.124034 4.684507 1.096537 4.025590 2.152011 4.163160 4.878486 4.239406 2.714992 5.754188 5.218540 5.956937 5.886482 5.774793 2.409066 2.449419 4.762496 5.612562 1.751396 0.000000 7.944165 5.027107 5.350560 5.976586 3.285693 3.480900 2.794126 4.834414 2.161800 4.234991 1.096448 3.094392 4.566178 5.156984 2.163245 5.680336 6.167799 5.440840 6.377642 5.877295 3.782954 2.633873 5.433704 5.490185 3.060659 2.540360 0.000000 6.353271 5.193805 5.816033 6.587302 2.999665 2.978647 2.905797 4.528832 2.164366 3.120182 1.094600 2.659237 3.065959 4.134455 2.151039 4.043924 4.909325 5.732533 4.854835 6.574991 3.878293 3.310728 5.097016 4.965462 2.480183 3.059106 1.754751 0.000000 4.863613 4.945156 6.031632 6.616325 2.805239 2.797699 3.962482 3.846550 4.081081 2.158723 3.805060 2.451465 1.083232 3.395123 4.839645 2.133858 3.870423 5.397875 3.371168 6.880646 4.689085 4.585459 4.463437 3.641681 3.947818 5.176834 4.298961 2.815578 0.000000 4.863465 4.108364 4.382463 6.258644 5.291572 2.717439 2.894178 2.930976 3.472820 2.162156 4.716316 4.147867 3.394190 1.083679 5.714586 3.869763 2.131844 5.378600 3.372006 5.689899 2.356916 3.870589 2.276516 3.493148 2.974790 4.037494 5.356476 4.652612 4.303953 0.000000 7.860057 7.353739 7.726503 8.463452 5.100776 5.337750 4.769548 6.871436 3.495956 5.459423 2.181306 5.011558 5.333460 6.214314 1.094354 5.983430 6.786458 7.833142 6.668713 8.357358 5.617754 4.958512 7.358440 7.412083 3.787539 3.735186 2.509809 2.488540 5.081279 6.628613 0.000000 6.570490 7.157318 7.465203 8.627495 5.506423 4.910738 4.274923 6.438592 2.797771 4.684315 2.178266 5.058004 4.690345 5.095673 1.095511 5.107547 5.485998 7.909277 5.480045 8.328564 4.885418 4.803376 6.689550 7.030503 2.604508 3.044020 3.079669 2.516440 4.801358 5.484361 1.768264 0.000000 8.137618 7.052765 7.124102 8.181619 5.673324 5.246816 4.215356 6.675014 2.809295 5.508601 2.179850 5.310270 5.798941 5.977007 1.095377 6.496862 6.657764 7.712956 6.884784 7.802177 4.828625 4.375925 6.969941 7.428167 3.179347 2.533463 2.525363 3.071126 5.808784 6.115589 1.768813 1.768603 0.000000 2.872603 6.944173 7.955348 8.828988 5.257768 4.723220 5.734092 5.612392 5.546335 3.407833 5.425712 4.829362 2.154099 3.868976 5.990369 1.082693 3.404622 7.571791 2.152822 8.969847 6.195914 6.596879 5.869013 5.313154 4.944909 6.569684 6.215808 4.498537 2.455410 4.952433 6.234172 5.504184 6.991831 0.000000 2.873256 6.373832 6.790682 8.562269 6.910287 4.676405 5.058687 5.027485 5.121260 3.410400 6.104017 5.874201 3.870134 2.152201 6.723240 3.403715 1.082752 7.555425 2.155104 8.092040 4.690299 6.124383 4.438102 5.208532 4.216546 5.722256 6.992706 5.830225 4.953152 2.455161 7.554029 6.116293 7.255878 4.298786 0.000000 8.982719 2.134242 3.239034 2.153435 3.123751 3.627633 4.511563 2.853934 5.829996 4.803880 6.025405 3.128755 5.344548 5.748418 7.544095 6.617876 6.947304 1.078781 7.308221 3.160220 4.930319 4.131627 3.780377 2.647831 6.424477 6.484478 5.636294 5.732788 5.032130 5.773941 7.905666 8.079766 8.023118 7.222704 7.754060 0.000000 10.999608 3.136870 2.100858 2.154912 6.023851 5.284295 4.918051 4.482539 6.239060 6.675902 6.990865 5.593067 7.815924 7.026245 8.302249 9.063387 8.383374 3.143919 9.296218 1.079478 4.716624 4.161652 4.642804 5.166010 6.999413 6.208013 6.482389 7.353303 7.879437 6.408740 8.948448 8.931200 8.240717 9.953258 8.834959 4.173446 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4832030 0.1718064 0.1477754 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= 550 RedAO= T EigKep= 1.11D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.86D-07 NBFU= 548 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= 565 564 564 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31538312612 -1261.31538313 1 1.256660993634e+03 -6.175061634684e+03 2.045935193567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 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. PT427.700S Tue Jul 27 16:08:18 2021 GINC-CIBELES04 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF24 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3153831 RMSD=2.713e-09 Dipole=-0.7229458,1.3076726,-0.9985267 Quadrupole=8.6054539,-17.3382507,8.7327968,4.373269,-3.684631,3.3145332 PG=C01 [X(C15H17Cl1N4)] 0 -1.8576803245 5.0155543231 0.5797102053 0 -0.8858928194 -3.0280437693 -0.3907532228 0 -0.6724505789 -3.5269600631 -1.6398612906 0 -0.4657761848 -5.1572257892 -0.0910590077 0 1.2434317693 -1.6556060021 2.1985735599 0 0.0951483368 -0.7225887022 0.0352221466 0 1.0751715995 -0.8661823512 -1.1761437235 0 -1.1750819457 -1.6202919131 -0.1711220005 0 2.1838372378 0.1872032924 -1.2922544185 0 -0.389871255 0.721897481 0.2128066555 0 3.1837073438 0.2473592289 -0.1331267706 0 0.7547409816 -1.2113186826 1.253596055 0 -0.2004668398 1.4394906574 1.3943963775 0 -1.040834481 1.3477628505 -0.8568434482 0 4.3401580904 1.2075263386 -0.4195405476 0 -0.6467431496 2.7550843521 1.5153973052 0 -1.4942434098 2.658648732 -0.7525331146 0 -0.7570367348 -4.0170663004 0.5156576545 0 -1.2897499194 3.3493223019 0.4380464183 0 -0.4254581275 -4.8028143872 -1.4056736707 0 0.4602370077 -0.8326741323 -2.0786624473 0 1.5131014282 -1.866768878 -1.1389692651 0 -1.7198040756 -1.2623575076 -1.0419327171 0 -1.8206416036 -1.5411080279 0.7033570293 0 1.7377243018 1.1777557984 -1.4327658022 0 2.728902806 -0.0342686311 -2.2175911127 0 3.5757431306 -0.7571006625 0.0657841748 0 2.6742044535 0.5674706022 0.7812494327 0 0.3028634707 0.9869250654 2.2401113015 0 -1.1937724762 0.8217299665 -1.7918617113 0 5.0399503673 1.2501961148 0.4207457085 0 3.9723255714 2.2237857495 -0.5985957376 0 4.9020954329 0.8964283995 -1.3068372535 0 -0.4909257146 3.302161868 2.436620056 0 -1.9946064848 3.1335566284 -1.5870697177 0 -0.8819848464 -3.8583371993 1.5753561612 0 -0.2171129373 -5.498720938 -2.2041596875 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF24/o #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 myclobutanil CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 570 A 550 A 550 873 570 76 76 1611.1952951060 37 37 37 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 -0.0423432238 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.160002 0.000000 8.905381 1.361891 0.000000 10.289450 2.190829 2.258156 0.000000 7.532728 3.622461 4.680401 4.519419 0.000000 6.085745 2.541460 3.355534 4.471755 2.620909 0.000000 6.802902 3.022624 3.216979 4.686681 3.469902 1.564759 0.000000 6.712983 1.453834 2.458702 3.608244 3.386135 1.569055 2.577284 0.000000 6.568949 4.535831 4.698321 6.084919 4.057855 2.636766 1.533702 3.975716 0.000000 4.552425 3.830454 4.643815 5.887460 3.501924 1.534054 2.568566 2.499962 3.029040 0.000000 6.975630 5.230323 5.602293 6.521506 3.580890 3.241657 2.602649 4.742216 1.531971 3.621508 0.000000 6.786222 2.948907 3.971293 4.343724 1.152906 1.469134 2.474961 2.433372 3.237211 2.476026 3.154460 0.000000 4.024711 4.859571 5.839103 6.767099 3.508727 2.570862 3.681176 3.572533 3.804106 1.395338 3.899633 2.821177 0.000000 4.022887 4.403286 4.950934 6.575104 4.855272 2.524400 3.079121 3.049194 3.454705 1.399861 4.425088 3.771862 2.404727 0.000000 7.342532 6.726997 7.002199 7.982166 4.964047 4.685324 3.941174 6.202914 2.540159 4.796757 1.530141 4.637393 4.895043 5.400554 0.000000 2.729763 6.093864 7.029964 8.075773 4.847028 3.851692 4.829385 4.718835 4.742268 2.428286 4.866073 4.214861 1.394486 2.786286 5.568492 0.000000 2.731659 5.730571 6.302734 7.910954 5.900567 3.818310 4.382439 4.330039 4.464036 2.429511 5.299170 4.905011 2.787384 1.391000 6.021369 2.423028 0.000000 9.099657 1.347720 2.212153 1.323972 3.522865 3.436658 4.018364 2.528034 5.439960 4.762805 5.842577 3.271429 5.554815 5.544880 7.358829 6.846435 6.834980 0.000000 1.766053 6.443664 7.209856 8.562724 5.879266 4.319800 5.095973 5.008123 5.005871 2.786373 5.473594 5.064041 2.397624 2.396860 6.084292 1.388258 1.391520 7.386033 0.000000 10.118961 2.095680 1.320475 1.362147 5.067614 4.358377 4.219200 3.494925 5.632190 5.757012 6.336379 4.622059 6.845245 6.205603 7.733547 8.105767 7.565866 2.102108 8.402597 0.000000 6.829455 3.079083 2.955453 4.848692 4.425535 2.148003 1.092615 2.633120 2.151601 2.896586 3.516941 3.366608 4.202547 2.915538 4.687098 5.197565 4.215204 4.283994 5.185111 4.123031 0.000000 7.853814 2.768314 2.789940 3.980098 3.355071 2.167594 1.092858 2.867718 2.166145 3.485656 2.876140 2.594050 4.503955 4.115264 4.238056 5.750836 5.447280 3.537668 6.127851 3.528386 1.749542 0.000000 6.485439 2.058419 2.565715 4.200803 4.408661 2.178455 2.826103 1.087727 4.171607 2.698214 5.210528 3.375712 3.942597 2.703329 6.573495 4.881725 3.938137 3.307783 4.862394 3.787146 2.451941 3.290351 0.000000 6.557933 2.069254 3.279119 3.942469 3.411353 2.187837 3.517639 1.089831 4.796392 2.721936 5.379761 2.654076 3.462148 3.374596 6.838958 4.527109 4.456917 2.701269 4.926311 4.127139 3.666595 3.822835 1.770284 0.000000 5.630781 5.065363 5.290197 6.840145 4.632374 2.909356 2.163912 4.231460 1.095424 2.728072 2.155358 3.726993 3.437723 2.842706 2.792879 4.106740 3.619582 6.083286 4.169081 6.359820 2.467992 3.066904 4.249871 4.961573 0.000000 7.373083 5.036544 4.909366 6.401000 4.933343 3.533499 2.124034 4.684507 1.096537 4.025590 2.152011 4.163160 4.878486 4.239406 2.714992 5.754188 5.218540 5.956937 5.886482 5.774793 2.409066 2.449419 4.762496 5.612562 1.751396 0.000000 7.944165 5.027107 5.350560 5.976586 3.285693 3.480900 2.794126 4.834414 2.161800 4.234991 1.096448 3.094392 4.566178 5.156984 2.163245 5.680336 6.167799 5.440840 6.377642 5.877295 3.782954 2.633873 5.433704 5.490185 3.060659 2.540360 0.000000 6.353271 5.193805 5.816033 6.587302 2.999665 2.978647 2.905797 4.528832 2.164366 3.120182 1.094600 2.659237 3.065959 4.134455 2.151039 4.043924 4.909325 5.732533 4.854835 6.574991 3.878293 3.310728 5.097016 4.965462 2.480183 3.059106 1.754751 0.000000 4.863613 4.945156 6.031632 6.616325 2.805239 2.797699 3.962482 3.846550 4.081081 2.158723 3.805060 2.451465 1.083232 3.395123 4.839645 2.133858 3.870423 5.397875 3.371168 6.880646 4.689085 4.585459 4.463437 3.641681 3.947818 5.176834 4.298961 2.815578 0.000000 4.863465 4.108364 4.382463 6.258644 5.291572 2.717439 2.894178 2.930976 3.472820 2.162156 4.716316 4.147867 3.394190 1.083679 5.714586 3.869763 2.131844 5.378600 3.372006 5.689899 2.356916 3.870589 2.276516 3.493148 2.974790 4.037494 5.356476 4.652612 4.303953 0.000000 7.860057 7.353739 7.726503 8.463452 5.100776 5.337750 4.769548 6.871436 3.495956 5.459423 2.181306 5.011558 5.333460 6.214314 1.094354 5.983430 6.786458 7.833142 6.668713 8.357358 5.617754 4.958512 7.358440 7.412083 3.787539 3.735186 2.509809 2.488540 5.081279 6.628613 0.000000 6.570490 7.157318 7.465203 8.627495 5.506423 4.910738 4.274923 6.438592 2.797771 4.684315 2.178266 5.058004 4.690345 5.095673 1.095511 5.107547 5.485998 7.909277 5.480045 8.328564 4.885418 4.803376 6.689550 7.030503 2.604508 3.044020 3.079669 2.516440 4.801358 5.484361 1.768264 0.000000 8.137618 7.052765 7.124102 8.181619 5.673324 5.246816 4.215356 6.675014 2.809295 5.508601 2.179850 5.310270 5.798941 5.977007 1.095377 6.496862 6.657764 7.712956 6.884784 7.802177 4.828625 4.375925 6.969941 7.428167 3.179347 2.533463 2.525363 3.071126 5.808784 6.115589 1.768813 1.768603 0.000000 2.872603 6.944173 7.955348 8.828988 5.257768 4.723220 5.734092 5.612392 5.546335 3.407833 5.425712 4.829362 2.154099 3.868976 5.990369 1.082693 3.404622 7.571791 2.152822 8.969847 6.195914 6.596879 5.869013 5.313154 4.944909 6.569684 6.215808 4.498537 2.455410 4.952433 6.234172 5.504184 6.991831 0.000000 2.873256 6.373832 6.790682 8.562269 6.910287 4.676405 5.058687 5.027485 5.121260 3.410400 6.104017 5.874201 3.870134 2.152201 6.723240 3.403715 1.082752 7.555425 2.155104 8.092040 4.690299 6.124383 4.438102 5.208532 4.216546 5.722256 6.992706 5.830225 4.953152 2.455161 7.554029 6.116293 7.255878 4.298786 0.000000 8.982719 2.134242 3.239034 2.153435 3.123751 3.627633 4.511563 2.853934 5.829996 4.803880 6.025405 3.128755 5.344548 5.748418 7.544095 6.617876 6.947304 1.078781 7.308221 3.160220 4.930319 4.131627 3.780377 2.647831 6.424477 6.484478 5.636294 5.732788 5.032130 5.773941 7.905666 8.079766 8.023118 7.222704 7.754060 0.000000 10.999608 3.136870 2.100858 2.154912 6.023851 5.284295 4.918051 4.482539 6.239060 6.675902 6.990865 5.593067 7.815924 7.026245 8.302249 9.063387 8.383374 3.143919 9.296218 1.079478 4.716624 4.161652 4.642804 5.166010 6.999413 6.208013 6.482389 7.353303 7.879437 6.408740 8.948448 8.931200 8.240717 9.953258 8.834959 4.173446 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4832030 0.1718064 0.1477754 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= 550 RedAO= T EigKep= 1.11D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.86D-07 NBFU= 548 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= 565 564 564 565 565 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31538312612 -1261.31538313 1 1.256660993634e+03 -6.175061634684e+03 2.045935193567e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830489951 LenY= 2830164481 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.1181 242.25 0.0048 0.000 75 77 0.33558 75 78 0.19450 76 77 -0.33341 76 78 0.47834 -1261.12729821 2 Singlet-A 5.5562 223.14 0.2971 0.000 75 77 0.15998 75 78 -0.17346 76 77 0.56265 76 78 0.34297 3 Singlet-A 6.0332 205.50 0.0054 0.000 76 79 0.36622 76 80 0.49697 76 81 0.22035 76 82 0.16955 76 84 0.12768 4 Singlet-A 6.0734 204.14 0.0258 0.000 74 77 -0.14725 75 78 -0.17922 76 79 0.53460 76 80 -0.28612 76 81 -0.15687 76 82 -0.16985 5 Singlet-A 6.1098 202.93 0.0437 0.000 73 79 -0.11149 74 77 0.64264 75 77 -0.14754 76 79 0.16959 6 Singlet-A 6.1879 200.36 0.1252 0.000 74 78 0.44629 75 77 -0.35129 75 78 -0.19053 76 77 -0.10662 76 78 0.26209 76 81 0.11311 7 Singlet-A 6.2333 198.91 0.0030 0.000 73 77 -0.35731 73 79 0.55195 74 77 0.10207 74 78 0.10224 8 Singlet-A 6.2903 197.10 0.1332 0.000 74 78 0.52749 75 77 0.32999 75 78 0.12167 75 79 -0.10498 76 78 -0.20448 76 81 -0.13258 9 Singlet-A 6.3475 195.33 0.0947 0.000 75 77 0.13741 75 78 -0.14742 76 80 -0.32471 76 81 0.41636 76 82 0.37321 76 84 -0.10274 10 Singlet-A 6.4114 193.38 0.3830 0.000 74 77 -0.11700 75 77 -0.21054 75 78 0.30377 75 79 0.10559 76 77 0.10304 76 79 0.12604 76 81 -0.24263 76 82 0.45792 PT22483.100S Tue Jul 27 16:31:49 2021 GINC-CIBELES04 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF24 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3153831 RMSD=2.179e-09 PG=C01 [X(C15H17Cl1N4)] 0 -1.8576803245 5.0155543231 0.5797102053 0 -0.8858928194 -3.0280437693 -0.3907532228 0 -0.6724505789 -3.5269600631 -1.6398612906 0 -0.4657761848 -5.1572257892 -0.0910590077 0 1.2434317693 -1.6556060021 2.1985735599 0 0.0951483368 -0.7225887022 0.0352221466 0 1.0751715995 -0.8661823512 -1.1761437235 0 -1.1750819457 -1.6202919131 -0.1711220005 0 2.1838372378 0.1872032924 -1.2922544185 0 -0.389871255 0.721897481 0.2128066555 0 3.1837073438 0.2473592289 -0.1331267706 0 0.7547409816 -1.2113186826 1.253596055 0 -0.2004668398 1.4394906574 1.3943963775 0 -1.040834481 1.3477628505 -0.8568434482 0 4.3401580904 1.2075263386 -0.4195405476 0 -0.6467431496 2.7550843521 1.5153973052 0 -1.4942434098 2.658648732 -0.7525331146 0 -0.7570367348 -4.0170663004 0.5156576545 0 -1.2897499194 3.3493223019 0.4380464183 0 -0.4254581275 -4.8028143872 -1.4056736707 0 0.4602370077 -0.8326741323 -2.0786624473 0 1.5131014282 -1.866768878 -1.1389692651 0 -1.7198040756 -1.2623575076 -1.0419327171 0 -1.8206416036 -1.5411080279 0.7033570293 0 1.7377243018 1.1777557984 -1.4327658022 0 2.728902806 -0.0342686311 -2.2175911127 0 3.5757431306 -0.7571006625 0.0657841748 0 2.6742044535 0.5674706022 0.7812494327 0 0.3028634707 0.9869250654 2.2401113015 0 -1.1937724762 0.8217299665 -1.7918617113 0 5.0399503673 1.2501961148 0.4207457085 0 3.9723255714 2.2237857495 -0.5985957376 0 4.9020954329 0.8964283995 -1.3068372535 0 -0.4909257146 3.302161868 2.436620056 0 -1.9946064848 3.1335566284 -1.5870697177 0 -0.8819848464 -3.8583371993 1.5753561612 0 -0.2171129373 -5.498720938 -2.2041596875 Gaussian 16 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF24/o #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 myclobutanil CONF24 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1061 A 941 A 941 1364 1061 76 76 1611.1952951060 37 37 37 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 -0.0423432238 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.160002 0.000000 8.905381 1.361891 0.000000 10.289450 2.190829 2.258156 0.000000 7.532728 3.622461 4.680401 4.519419 0.000000 6.085745 2.541460 3.355534 4.471755 2.620909 0.000000 6.802902 3.022624 3.216979 4.686681 3.469902 1.564759 0.000000 6.712983 1.453834 2.458702 3.608244 3.386135 1.569055 2.577284 0.000000 6.568949 4.535831 4.698321 6.084919 4.057855 2.636766 1.533702 3.975716 0.000000 4.552425 3.830454 4.643815 5.887460 3.501924 1.534054 2.568566 2.499962 3.029040 0.000000 6.975630 5.230323 5.602293 6.521506 3.580890 3.241657 2.602649 4.742216 1.531971 3.621508 0.000000 6.786222 2.948907 3.971293 4.343724 1.152906 1.469134 2.474961 2.433372 3.237211 2.476026 3.154460 0.000000 4.024711 4.859571 5.839103 6.767099 3.508727 2.570862 3.681176 3.572533 3.804106 1.395338 3.899633 2.821177 0.000000 4.022887 4.403286 4.950934 6.575104 4.855272 2.524400 3.079121 3.049194 3.454705 1.399861 4.425088 3.771862 2.404727 0.000000 7.342532 6.726997 7.002199 7.982166 4.964047 4.685324 3.941174 6.202914 2.540159 4.796757 1.530141 4.637393 4.895043 5.400554 0.000000 2.729763 6.093864 7.029964 8.075773 4.847028 3.851692 4.829385 4.718835 4.742268 2.428286 4.866073 4.214861 1.394486 2.786286 5.568492 0.000000 2.731659 5.730571 6.302734 7.910954 5.900567 3.818310 4.382439 4.330039 4.464036 2.429511 5.299170 4.905011 2.787384 1.391000 6.021369 2.423028 0.000000 9.099657 1.347720 2.212153 1.323972 3.522865 3.436658 4.018364 2.528034 5.439960 4.762805 5.842577 3.271429 5.554815 5.544880 7.358829 6.846435 6.834980 0.000000 1.766053 6.443664 7.209856 8.562724 5.879266 4.319800 5.095973 5.008123 5.005871 2.786373 5.473594 5.064041 2.397624 2.396860 6.084292 1.388258 1.391520 7.386033 0.000000 10.118961 2.095680 1.320475 1.362147 5.067614 4.358377 4.219200 3.494925 5.632190 5.757012 6.336379 4.622059 6.845245 6.205603 7.733547 8.105767 7.565866 2.102108 8.402597 0.000000 6.829455 3.079083 2.955453 4.848692 4.425535 2.148003 1.092615 2.633120 2.151601 2.896586 3.516941 3.366608 4.202547 2.915538 4.687098 5.197565 4.215204 4.283994 5.185111 4.123031 0.000000 7.853814 2.768314 2.789940 3.980098 3.355071 2.167594 1.092858 2.867718 2.166145 3.485656 2.876140 2.594050 4.503955 4.115264 4.238056 5.750836 5.447280 3.537668 6.127851 3.528386 1.749542 0.000000 6.485439 2.058419 2.565715 4.200803 4.408661 2.178455 2.826103 1.087727 4.171607 2.698214 5.210528 3.375712 3.942597 2.703329 6.573495 4.881725 3.938137 3.307783 4.862394 3.787146 2.451941 3.290351 0.000000 6.557933 2.069254 3.279119 3.942469 3.411353 2.187837 3.517639 1.089831 4.796392 2.721936 5.379761 2.654076 3.462148 3.374596 6.838958 4.527109 4.456917 2.701269 4.926311 4.127139 3.666595 3.822835 1.770284 0.000000 5.630781 5.065363 5.290197 6.840145 4.632374 2.909356 2.163912 4.231460 1.095424 2.728072 2.155358 3.726993 3.437723 2.842706 2.792879 4.106740 3.619582 6.083286 4.169081 6.359820 2.467992 3.066904 4.249871 4.961573 0.000000 7.373083 5.036544 4.909366 6.401000 4.933343 3.533499 2.124034 4.684507 1.096537 4.025590 2.152011 4.163160 4.878486 4.239406 2.714992 5.754188 5.218540 5.956937 5.886482 5.774793 2.409066 2.449419 4.762496 5.612562 1.751396 0.000000 7.944165 5.027107 5.350560 5.976586 3.285693 3.480900 2.794126 4.834414 2.161800 4.234991 1.096448 3.094392 4.566178 5.156984 2.163245 5.680336 6.167799 5.440840 6.377642 5.877295 3.782954 2.633873 5.433704 5.490185 3.060659 2.540360 0.000000 6.353271 5.193805 5.816033 6.587302 2.999665 2.978647 2.905797 4.528832 2.164366 3.120182 1.094600 2.659237 3.065959 4.134455 2.151039 4.043924 4.909325 5.732533 4.854835 6.574991 3.878293 3.310728 5.097016 4.965462 2.480183 3.059106 1.754751 0.000000 4.863613 4.945156 6.031632 6.616325 2.805239 2.797699 3.962482 3.846550 4.081081 2.158723 3.805060 2.451465 1.083232 3.395123 4.839645 2.133858 3.870423 5.397875 3.371168 6.880646 4.689085 4.585459 4.463437 3.641681 3.947818 5.176834 4.298961 2.815578 0.000000 4.863465 4.108364 4.382463 6.258644 5.291572 2.717439 2.894178 2.930976 3.472820 2.162156 4.716316 4.147867 3.394190 1.083679 5.714586 3.869763 2.131844 5.378600 3.372006 5.689899 2.356916 3.870589 2.276516 3.493148 2.974790 4.037494 5.356476 4.652612 4.303953 0.000000 7.860057 7.353739 7.726503 8.463452 5.100776 5.337750 4.769548 6.871436 3.495956 5.459423 2.181306 5.011558 5.333460 6.214314 1.094354 5.983430 6.786458 7.833142 6.668713 8.357358 5.617754 4.958512 7.358440 7.412083 3.787539 3.735186 2.509809 2.488540 5.081279 6.628613 0.000000 6.570490 7.157318 7.465203 8.627495 5.506423 4.910738 4.274923 6.438592 2.797771 4.684315 2.178266 5.058004 4.690345 5.095673 1.095511 5.107547 5.485998 7.909277 5.480045 8.328564 4.885418 4.803376 6.689550 7.030503 2.604508 3.044020 3.079669 2.516440 4.801358 5.484361 1.768264 0.000000 8.137618 7.052765 7.124102 8.181619 5.673324 5.246816 4.215356 6.675014 2.809295 5.508601 2.179850 5.310270 5.798941 5.977007 1.095377 6.496862 6.657764 7.712956 6.884784 7.802177 4.828625 4.375925 6.969941 7.428167 3.179347 2.533463 2.525363 3.071126 5.808784 6.115589 1.768813 1.768603 0.000000 2.872603 6.944173 7.955348 8.828988 5.257768 4.723220 5.734092 5.612392 5.546335 3.407833 5.425712 4.829362 2.154099 3.868976 5.990369 1.082693 3.404622 7.571791 2.152822 8.969847 6.195914 6.596879 5.869013 5.313154 4.944909 6.569684 6.215808 4.498537 2.455410 4.952433 6.234172 5.504184 6.991831 0.000000 2.873256 6.373832 6.790682 8.562269 6.910287 4.676405 5.058687 5.027485 5.121260 3.410400 6.104017 5.874201 3.870134 2.152201 6.723240 3.403715 1.082752 7.555425 2.155104 8.092040 4.690299 6.124383 4.438102 5.208532 4.216546 5.722256 6.992706 5.830225 4.953152 2.455161 7.554029 6.116293 7.255878 4.298786 0.000000 8.982719 2.134242 3.239034 2.153435 3.123751 3.627633 4.511563 2.853934 5.829996 4.803880 6.025405 3.128755 5.344548 5.748418 7.544095 6.617876 6.947304 1.078781 7.308221 3.160220 4.930319 4.131627 3.780377 2.647831 6.424477 6.484478 5.636294 5.732788 5.032130 5.773941 7.905666 8.079766 8.023118 7.222704 7.754060 0.000000 10.999608 3.136870 2.100858 2.154912 6.023851 5.284295 4.918051 4.482539 6.239060 6.675902 6.990865 5.593067 7.815924 7.026245 8.302249 9.063387 8.383374 3.143919 9.296218 1.079478 4.716624 4.161652 4.642804 5.166010 6.999413 6.208013 6.482389 7.353303 7.879437 6.408740 8.948448 8.931200 8.240717 9.953258 8.834959 4.173446 0.000000 C15H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 271.64029999999985 AuxInfo=1/0/N:15,11,9,13,14,16,17,7,12,8,20,18,10,19,6,1,5,4,3,2/E:(4,5)(6,7)/CRV:4.3,5.3,6.3,7.3,9.2,11.3,12.3,13.3,14.3,17.1,18.2,19.2/rA:37ClNN2N2N1CCCCC3CC2C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s7;s6;s9;s5s6;s10;s10;s11;s13;s14;s2s4;s1s16s17;s3s4;s7;s7;s8;s8;s9;s9;s11;s11;s13;s14;s15;s15;s15;s16;s17;s18;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4832030 0.1718064 0.1477754 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= 941 RedAO= T EigKep= 1.06D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 9.89D-07 NBFU= 937 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= 1038 1038 1038 1038 1038 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31995007404 -1261.37312547227 -0.053175398234 -1261.37310114078 0.000024331487 -1261.37338473598 -0.000283595195 -1261.37342026545 -0.000035529468 -1261.37342414825 -0.000003882808 -1261.37342488444 -0.000000736186 -1261.37342493516 -0.000000050718 -1261.37342494286 -0.000000007699 -1261.37342494317 -0.000000000307 -1261.37342494326 -0.000000000098 -1261.37342494303 0.000000000229 -1261.37342494 12 1.256406430224e+03 -6.175154875547e+03 2.046224956022e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828877039 LenY= 2827750257 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. PT16588S Tue Jul 27 16:49:10 2021 GINC-CIBELES04 PAULAPLA 27-Jul-2021 0 Single Point myclobutanil CONF24 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3734249 RMSD=5.177e-09 Dipole=-0.7260092,1.2873748,-1.0075892 Quadrupole=8.5757271,-17.1243568,8.5486297,4.3985481,-3.7280676,3.3155707 PG=C01 [X(C15H17Cl1N4)] 0 -1.8576803245 5.0155543231 0.5797102053 0 -0.8858928194 -3.0280437693 -0.3907532228 0 -0.6724505789 -3.5269600631 -1.6398612906 0 -0.4657761848 -5.1572257892 -0.0910590077 0 1.2434317693 -1.6556060021 2.1985735599 0 0.0951483368 -0.7225887022 0.0352221466 0 1.0751715995 -0.8661823512 -1.1761437235 0 -1.1750819457 -1.6202919131 -0.1711220005 0 2.1838372378 0.1872032924 -1.2922544185 0 -0.389871255 0.721897481 0.2128066555 0 3.1837073438 0.2473592289 -0.1331267706 0 0.7547409816 -1.2113186826 1.253596055 0 -0.2004668398 1.4394906574 1.3943963775 0 -1.040834481 1.3477628505 -0.8568434482 0 4.3401580904 1.2075263386 -0.4195405476 0 -0.6467431496 2.7550843521 1.5153973052 0 -1.4942434098 2.658648732 -0.7525331146 0 -0.7570367348 -4.0170663004 0.5156576545 0 -1.2897499194 3.3493223019 0.4380464183 0 -0.4254581275 -4.8028143872 -1.4056736707 0 0.4602370077 -0.8326741323 -2.0786624473 0 1.5131014282 -1.866768878 -1.1389692651 0 -1.7198040756 -1.2623575076 -1.0419327171 0 -1.8206416036 -1.5411080279 0.7033570293 0 1.7377243018 1.1777557984 -1.4327658022 0 2.728902806 -0.0342686311 -2.2175911127 0 3.5757431306 -0.7571006625 0.0657841748 0 2.6742044535 0.5674706022 0.7812494327 0 0.3028634707 0.9869250654 2.2401113015 0 -1.1937724762 0.8217299665 -1.7918617113 0 5.0399503673 1.2501961148 0.4207457085 0 3.9723255714 2.2237857495 -0.5985957376 0 4.9020954329 0.8964283995 -1.3068372535 0 -0.4909257146 3.302161868 2.436620056 0 -1.9946064848 3.1335566284 -1.5870697177 0 -0.8819848464 -3.8583371993 1.5753561612 0 -0.2171129373 -5.498720938 -2.2041596875