Gaussian 16 GINC-CIBELES2-325 PAULAPLA Optimization myclobutanil CONF34 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-2588692/Gau-18894.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2588692/" chk=/home/paulapla/almacen/ADAMA/censo_results/myclobutanil/octanol/CONF34/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 CONF34 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 1.7303 1.3354 1.4372 1.3374 1.3075 1.3095 1.3485 1.1495 1.5457 1.5491 1.5216 1.4649 1.5223 1.0929 1.0925 1.0889 1.0892 1.5265 1.0948 1.0927 1.3891 1.3933 1.522 1.0928 1.0944 1.3877 1.0825 1.3842 1.0827 1.0921 1.091 1.0913 1.383 1.0814 1.3865 1.0815 1.0791 1.079 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 37 121.2202 109.8479 128.7849 102.6131 102.6396 107.9197 113.3606 107.1308 109.1051 108.4845 110.6932 114.4557 108.1787 107.4737 109.8325 110.6035 105.9097 113.1593 108.5066 108.4587 110.4684 108.38 107.7099 112.8727 110.0586 109.546 109.0975 108.7724 106.2709 122.3365 119.0895 118.4434 114.24 108.2486 109.4046 108.948 109.7251 105.9335 121.1008 120.9835 117.9156 121.1638 120.911 117.9252 111.2392 110.9939 112.5108 107.3998 107.5102 106.9294 119.3022 119.8495 120.8481 119.2224 119.9609 120.8166 110.0005 123.1265 126.8695 119.7098 119.5238 120.7664 114.8956 121.7931 123.3102 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 3 3 -1 -2 181.2586 estimate D2E/DX2|estimate D2E/DX2 181.8847 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 16 176.4637 0.5019 -84.4998 38.4744 155.2127 90.6255 -146.4002 -29.6619 -0.6246 -179.991 -176.1936 4.4401 -0.2322 179.3894 0.4427 179.7793 -0.1269 -179.7421 178.6365 55.8418 -58.1026 57.6808 -65.114 -179.0584 -64.7253 172.48 58.5356 179.5277 57.6462 -60.14 -56.8968 -178.7783 63.4355 63.7734 -58.108 -175.8942 -135.9637 48.2566 103.7511 -72.0286 -15.5571 168.6632 -178.4646 59.3906 -57.1056 -56.5694 -178.7142 64.7896 59.976 -62.1688 -178.665 -65.7143 172.7234 57.7238 56.9688 -64.5935 -179.5931 172.4895 50.9272 -64.0725 -176.1669 3.7121 -0.3611 179.5178 176.3138 -3.6876 0.3689 -179.6325 -56.311 -175.8348 64.3861 64.8652 -54.6586 -174.4376 -179.576 60.9002 -58.8789 0.209 -179.9698 -179.6735 0.1477 -0.2234 179.7688 179.7779 -0.2298 179.9107 -0.0559 0.0913 -179.8753 -179.9035 0.0632 0.1044 -179.929 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1643.0825796209 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= 1.02D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.14D-07 NBFU= 548 Berny optimization. local minimum Step number 23 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00169 0.00234 0.00302 0.00425 0.00477 0.00600 0.00626 0.01559 0.01768 0.02048 0.02242 0.02266 0.02278 0.02283 0.02289 0.02292 0.02310 0.02638 0.02651 0.03443 0.03533 0.03678 0.04387 0.04742 0.04865 0.04892 0.05106 0.05336 0.05483 0.05601 0.05814 0.06687 0.07410 0.07531 0.07917 0.08401 0.08489 0.08665 0.08902 0.09650 0.12282 0.12397 0.12440 0.13049 0.15559 0.15677 0.15968 0.15997 0.15999 0.16002 0.16009 0.16030 0.16061 0.17065 0.19354 0.20767 0.21949 0.22024 0.22313 0.23012 0.23215 0.23440 0.23749 0.24328 0.25018 0.26244 0.27712 0.28509 0.28996 0.29526 0.30166 0.30185 0.30519 0.33017 0.34252 0.34303 0.34494 0.34528 0.34551 0.34579 0.34631 0.34698 0.34703 0.34968 0.35102 0.35762 0.35789 0.35802 0.35823 0.36119 0.36144 0.36633 0.41437 0.43294 0.43503 0.47329 0.47360 0.48154 0.48845 0.50323 0.51962 0.53336 0.59529 0.63172 1.33657 -6.09898985e-10 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 3.33663 2.57015 2.74340 2.54575 2.49638 2.50222 2.57416 2.17832 2.95083 2.95697 2.90016 2.77885 2.89302 2.06669 2.06574 2.05920 2.05839 2.90171 2.07178 2.06843 2.63690 2.64514 2.89442 2.07038 2.07361 2.63489 2.04722 2.62836 2.04684 2.07024 2.06814 2.06729 2.62296 2.04601 2.62940 2.04619 2.03837 2.03986 2.12286 1.91176 2.24554 1.79315 1.79711 1.87356 1.97380 1.86744 1.91334 1.89776 1.93532 1.99822 1.87763 1.87380 1.91643 1.93029 1.86172 1.98490 1.89334 1.87652 1.92279 1.88498 1.89926 1.97507 1.91358 1.90471 1.90551 1.90083 1.86062 2.13107 2.08096 2.06975 1.99546 1.88759 1.90597 1.90209 1.91312 1.85422 2.11389 2.10386 2.06542 2.11330 2.10478 2.06509 1.93613 1.93574 1.95601 1.87988 1.87948 1.87338 2.07620 2.09987 2.10711 2.07643 2.10219 2.10456 1.92231 2.14245 2.21842 2.08493 2.08148 2.11677 2.00040 2.12697 2.15580 3.17800 3.17774 3.07297 0.00804 -1.39491 0.75106 2.80228 1.65412 -2.48310 -0.43188 -0.01038 3.12899 -3.06837 0.07100 -0.00331 3.13125 0.00774 -3.13151 -0.00266 -3.13709 3.13013 0.99502 -1.00296 1.01749 -1.11762 -3.11560 -1.11849 3.02959 1.03161 -3.06029 1.09315 -0.97910 -0.90999 -3.03974 1.17120 1.20836 -0.92138 -2.99363 -2.32118 0.87809 1.87205 -1.21188 -0.22354 2.97572 -3.08286 1.06850 -0.96344 -0.96899 -3.10081 1.15044 1.08095 -1.05087 -3.08281 -1.13435 3.02661 1.01595 1.00198 -1.12025 -3.13091 3.02723 0.90501 -1.10565 -3.09154 0.04601 -0.00726 3.13029 3.09298 -0.04417 0.00702 -3.13013 -0.96962 -3.05799 1.13181 1.14461 -0.94376 -3.03714 -3.11606 1.07876 -1.01462 0.00371 3.14102 -3.13393 0.00338 -0.00322 3.14010 3.13403 -0.00584 3.14072 0.00026 0.00343 -3.13704 -3.14096 -0.00049 -0.00109 3.13938 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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-0.00060 -0.00063 -0.00074 -0.00068 -0.00071 -0.00148 -0.00090 -0.00078 -0.00152 -0.00094 -0.00083 -0.00152 -0.00094 -0.00082 0.00072 0.00038 0.00061 0.00028 0.00084 0.00050 0.00176 0.00171 0.00176 0.00172 0.00167 0.00171 0.00169 0.00165 0.00169 0.00107 0.00105 0.00109 0.00105 0.00104 0.00107 0.00106 0.00104 0.00108 -0.00026 -0.00035 0.00007 -0.00001 0.00031 0.00053 -0.00001 0.00021 0.00017 0.00016 0.00017 0.00014 0.00014 0.00014 0.00015 0.00014 0.00015 -0.00007 -0.00009 0.00002 -0.00001 -0.00004 0.00007 -0.00026 -0.00015 -0.00002 0.00001 -0.00000 0.00003 0.00008 0.00004 -0.00004 -0.00007 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00000 -0.00002 -0.00001 -0.00000 -0.00005 -0.00004 -0.00004 -0.00000 -0.00002 0.00003 0.00001 0.00001 -0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00002 0.00001 -0.00004 -0.00005 -0.00006 -0.00005 -0.00006 -0.00007 -0.00005 -0.00006 -0.00008 0.00010 0.00007 0.00010 0.00008 0.00009 0.00006 0.00009 0.00009 0.00008 0.00008 0.00008 0.00008 0.00009 0.00009 0.00009 0.00006 0.00006 0.00006 0.00006 0.00006 0.00005 0.00007 0.00007 0.00006 -0.00003 -0.00002 0.00000 0.00001 0.00003 0.00001 0.00000 -0.00002 0.00003 0.00003 0.00003 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 3.33661 2.57014 2.74342 2.54575 2.49638 2.50222 2.57417 2.17832 2.95083 2.95696 2.90016 2.77885 2.89303 2.06669 2.06573 2.05920 2.05839 2.90171 2.07178 2.06843 2.63689 2.64514 2.89443 2.07038 2.07361 2.63489 2.04722 2.62836 2.04684 2.07023 2.06814 2.06729 2.62296 2.04601 2.62940 2.04619 2.03837 2.03986 2.12286 1.91176 2.24554 1.79315 1.79711 1.87356 1.97379 1.86745 1.91335 1.89778 1.93531 1.99822 1.87762 1.87380 1.91643 1.93029 1.86173 1.98490 1.89334 1.87651 1.92281 1.88498 1.89927 1.97506 1.91358 1.90472 1.90551 1.90082 1.86063 2.13108 2.08095 2.06975 1.99546 1.88759 1.90596 1.90209 1.91312 1.85423 2.11389 2.10386 2.06543 2.11330 2.10478 2.06509 1.93613 1.93573 1.95600 1.87988 1.87948 1.87338 2.07621 2.09987 2.10710 2.07643 2.10220 2.10456 1.92231 2.14244 2.21843 2.08493 2.08149 2.11676 2.00039 2.12697 2.15580 3.17799 3.17774 3.07294 0.00804 -1.39492 0.75106 2.80228 1.65407 -2.48314 -0.43191 -0.01038 3.12897 -3.06834 0.07101 -0.00331 3.13125 0.00774 -3.13149 -0.00267 -3.13709 3.13013 0.99502 -1.00297 1.01749 -1.11762 -3.11561 -1.11847 3.02960 1.03162 -3.06033 1.09310 -0.97917 -0.91004 -3.03979 1.17112 1.20831 -0.92144 -2.99371 -2.32108 0.87815 1.87215 -1.21180 -0.22345 2.97578 -3.08278 1.06859 -0.96336 -0.96890 -3.10072 1.15051 1.08105 -1.05077 -3.08273 -1.13428 3.02668 1.01601 1.00204 -1.12019 -3.13085 3.02730 0.90507 -1.10559 -3.09157 0.04599 -0.00726 3.13030 3.09301 -0.04416 0.00702 -3.13015 -0.96959 -3.05796 1.13184 1.14464 -0.94373 -3.03711 -3.11602 1.07880 -1.01459 0.00370 3.14102 -3.13394 0.00337 -0.00322 3.14009 3.13405 -0.00582 3.14072 0.00026 0.00342 -3.13704 -3.14095 -0.00049 -0.00109 3.13938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000354 0.000093 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.759728e-10 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 1.7657 1.3601 1.4517 1.3472 1.321 1.3241 1.3622 1.1527 1.5615 1.5648 1.5347 1.4705 1.5309 1.0936 1.0931 1.0897 1.0893 1.5355 1.0963 1.0946 1.3954 1.3997 1.5317 1.0956 1.0973 1.3943 1.0833 1.3909 1.0831 1.0955 1.0944 1.094 1.388 1.0827 1.3914 1.0828 1.0787 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 121.6308 109.536 128.6601 102.7397 102.9667 107.3472 113.0905 106.9965 109.6265 108.7338 110.8857 114.4893 107.58 107.361 109.8031 110.5976 106.6689 113.7267 108.4802 107.5169 110.168 108.0014 108.8197 113.163 109.6401 109.1321 109.1776 108.9094 106.6056 122.1015 119.2302 118.5881 114.3315 108.1507 109.2039 108.9817 109.6138 106.2389 121.1172 120.5425 118.34 121.0833 120.5953 118.321 110.9321 110.9095 112.071 107.709 107.686 107.3365 118.9577 120.3135 120.7283 118.9705 120.4468 120.5826 110.1402 122.7535 127.1062 119.4578 119.2602 121.2819 114.6144 121.8663 123.5181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 -1 182.086 -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 1 176.0684 0.4608 -79.9222 43.0327 160.5588 94.7742 -142.271 -24.7448 -0.5948 179.2778 -175.8045 4.0681 -0.1898 179.4075 0.4432 -179.4225 -0.1524 -179.7422 179.3433 57.0105 -57.4654 58.298 -64.0348 -178.5107 -64.0846 173.5826 59.1067 -175.3419 62.6327 -56.0986 -52.1388 -174.1642 67.1046 69.2342 -52.7912 -171.5224 -132.9935 50.3106 107.2604 -69.4355 -12.8081 170.4961 -176.635 61.2207 -55.2011 -55.5188 -177.6631 65.9151 61.9341 -60.2102 -176.632 -64.9932 173.4122 58.2099 57.4091 -64.1855 -179.3879 173.4476 51.853 -63.3493 -177.1323 2.6361 -0.416 179.3523 177.2146 -2.5309 0.4021 -179.3435 -55.5554 -175.2101 64.8478 65.5813 -54.0734 -174.0155 -178.5369 61.8084 -58.1337 0.2124 179.9672 -179.561 0.1938 -0.1844 179.9143 179.5668 -0.3345 179.9503 0.0147 0.1965 -179.7391 -179.9638 -0.0281 -0.0627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0426549091 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 6.446466 0.000000 7.300739 1.335364 0.000000 6.239401 2.168237 2.238829 0.000000 7.461049 3.714252 3.443637 5.170589 0.000000 6.031678 2.493336 3.243625 4.381661 2.613961 0.000000 6.814123 3.808352 4.576238 5.823282 3.387361 1.545670 0.000000 6.636961 1.437227 2.416277 3.568240 3.438158 1.549136 2.502476 0.000000 6.806610 5.061839 5.734736 6.922643 3.704206 2.579678 1.522307 3.900351 0.000000 4.512459 2.926224 3.835260 4.212462 3.472587 1.521612 2.563112 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7.191734 3.990972 3.459545 3.666757 7.824307 4.071547 4.249548 0.000000 1.730294 4.908088 5.803791 5.097815 5.841782 4.301717 5.131856 4.974416 5.235120 2.782166 6.444939 5.041388 2.391045 2.390027 7.742281 1.382995 1.386495 4.421222 0.000000 7.139274 2.062831 1.307495 1.348475 4.415589 4.236376 5.674234 3.444761 6.773494 4.445095 8.145721 4.120749 4.294023 5.323683 8.536038 5.066617 5.969244 2.075057 5.846459 0.000000 6.712093 4.024933 5.012217 5.987357 4.402798 2.153530 1.092941 2.667820 2.154273 2.829983 2.761214 3.360698 4.179357 2.771489 3.470449 5.152495 4.083311 4.769137 5.102866 6.035569 0.000000 7.855049 4.021925 4.592732 6.156010 3.377174 2.144024 1.092530 2.675734 2.163695 3.476230 2.799129 2.614748 4.586253 4.029818 2.814885 5.827757 5.394940 5.130117 6.153440 5.814545 1.744358 0.000000 7.714643 2.060277 2.578694 4.184518 3.475030 2.182931 2.717385 1.088872 4.165754 3.454793 5.130722 2.684463 4.390741 4.126851 5.224852 5.619723 5.412124 3.288405 6.038021 3.782374 2.971085 2.430747 0.000000 6.482038 2.059922 3.261251 3.912437 4.443536 2.156448 2.706618 1.089202 4.132450 2.742524 5.096923 3.379226 3.895339 2.858831 5.607930 4.844630 4.050122 2.673171 4.896782 4.099377 2.410932 3.003821 1.758853 0.000000 7.179340 5.252316 5.689251 7.052845 3.064258 2.829049 2.158501 4.238348 1.094764 3.426715 2.149949 2.680490 4.030307 4.156462 2.780078 5.111141 5.209846 6.166841 5.609650 6.735606 3.061874 2.515957 4.413076 4.711624 0.000000 5.867366 5.217546 5.996059 6.862470 4.140108 2.802856 2.150475 4.204217 1.092728 2.722346 2.144269 3.380706 3.510351 2.914338 3.479714 4.276649 3.797597 5.828665 4.388198 6.885936 2.513410 3.061927 4.710996 4.332223 1.750116 0.000000 8.021305 7.176245 7.856676 9.036439 5.539247 4.709004 3.462093 5.950719 2.137583 5.047133 1.092821 5.042556 5.854268 5.140434 2.142612 6.625125 5.997193 7.970864 6.680529 8.910468 3.718723 3.810295 6.114774 6.035474 2.486996 2.392483 0.000000 7.804892 6.464464 7.331058 8.399032 5.739477 4.208237 2.765141 5.120514 2.153638 4.638758 1.094441 4.972512 5.761832 4.442279 2.153733 6.558042 5.424496 7.210651 6.403384 8.395551 2.534639 3.119065 5.271347 4.942916 3.053919 2.495519 1.746062 0.000000 4.820217 3.459499 3.671910 4.073889 2.812755 2.784208 4.070659 3.690110 4.281374 2.156294 5.803325 2.458959 1.082539 3.383526 6.637486 2.122346 3.853642 3.716869 3.359912 3.992690 4.712881 4.729065 4.449367 4.366803 4.047789 3.981151 6.170916 6.258682 0.000000 4.817719 3.938235 5.174733 5.307007 5.253287 2.719938 2.761169 3.114637 3.399009 2.159546 4.249331 4.125448 3.382595 1.082734 5.364772 3.852170 2.119443 4.058678 3.360047 5.808916 2.144378 3.703456 3.966931 2.544264 4.267432 2.990777 4.892375 3.864447 4.297412 0.000000 9.586963 6.929805 7.281851 8.975368 4.761158 4.717617 3.493207 5.690626 2.806303 5.701554 2.171020 4.584833 6.517791 6.225686 1.092099 7.642239 7.390356 8.035766 8.020085 8.504609 4.100550 3.089923 5.415732 6.045390 2.580683 3.764052 2.524821 3.070031 6.504561 5.964089 0.000000 10.072415 7.812239 8.376504 9.906913 6.263830 5.608327 4.130382 6.440590 3.500365 6.468676 2.167147 5.865050 7.476997 6.638478 1.091023 8.480558 7.743464 8.826672 8.590118 9.596816 4.304367 3.822748 6.197140 6.511910 3.761079 4.292611 2.455671 2.507344 7.677932 6.133831 1.759437 0.000000 9.473041 6.284501 6.811728 8.428673 5.096341 4.313169 2.889967 4.906778 2.885717 5.428970 2.186085 4.611646 6.524801 5.731649 1.091256 7.667330 6.997095 7.373028 7.862704 8.063588 3.129612 2.278468 4.532082 5.032269 3.207095 3.888063 3.069860 2.517186 6.684377 5.211708 1.760869 1.753440 0.000000 2.853457 5.067146 5.497228 4.895024 5.226552 4.690918 5.824975 5.467476 5.833078 3.393163 7.237532 4.805778 2.142211 3.851142 8.376035 1.081389 3.390962 4.681816 2.148444 5.358410 6.168361 6.707121 6.430548 5.793500 5.804929 5.124913 7.406650 7.499605 2.432855 4.933555 8.376871 9.322515 8.544948 0.000000 2.852132 5.405410 6.595149 5.960107 6.852699 4.653092 4.999596 5.097829 5.220337 3.395766 6.064349 5.834759 3.852937 2.140272 7.409022 3.390291 1.081475 4.958343 2.151344 6.818539 4.523938 6.028739 6.107342 4.582326 5.958962 4.400777 6.381609 5.660523 4.935117 2.431436 7.964034 8.099494 7.450789 4.289172 0.000000 5.154296 2.128492 3.214245 2.138901 5.430200 3.616195 4.789737 2.836742 5.910678 3.171384 7.132115 4.522343 3.553836 3.178598 7.903643 3.922275 3.583091 1.079124 3.927130 3.133687 4.613824 5.333969 3.748323 2.605901 6.349906 5.718015 7.887972 7.005387 4.094219 3.496859 8.240644 8.850794 7.483025 4.645848 4.131909 0.000000 7.880632 3.102831 2.088125 2.140244 4.872028 5.147767 6.581336 4.430370 7.621574 5.381775 9.007911 4.805262 5.069672 6.332173 9.326298 5.788999 6.927950 3.116404 6.676338 1.078980 7.021151 6.652021 4.641811 5.142057 7.472687 7.761580 9.747167 9.328607 4.603134 6.860490 9.202868 10.396730 8.860269 5.917117 7.800845 4.146197 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 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4.369464 3.106735 5.002687 3.929655 4.303056 0.000000 9.646207 7.014685 7.442154 9.113885 4.824693 4.754059 3.494671 5.710221 2.813664 5.747112 2.178325 4.645868 6.547768 6.281372 1.095522 7.672131 7.441673 8.118427 8.053681 8.686974 4.088696 3.090394 5.452860 5.990528 2.592783 3.780011 2.537629 3.079035 6.519890 6.031641 0.000000 10.092473 7.892774 8.546058 10.002209 6.337594 5.658714 4.156802 6.483942 3.518677 6.506676 2.177207 5.937829 7.491570 6.682975 1.094415 8.484890 7.771929 8.870469 8.594808 9.762038 4.315819 3.870693 6.294092 6.474568 3.780689 4.313796 2.463264 2.522293 7.681360 6.202634 1.768421 0.000000 9.503620 6.363269 6.998821 8.523755 5.193042 4.361579 2.904750 4.939181 2.900379 5.464373 2.191338 4.697940 6.554996 5.756266 1.093965 7.689200 7.012324 7.406291 7.871684 8.241885 3.114994 2.322387 4.624029 4.967629 3.231482 3.900403 3.078330 2.516102 6.713396 5.239615 1.767799 1.762959 0.000000 2.874326 5.158530 5.433071 5.077174 5.250430 4.717265 5.837926 5.550171 5.817843 3.408760 7.206183 4.827415 2.154137 3.868687 8.386765 1.082703 3.404278 4.934944 2.152808 5.348661 6.168295 6.727449 6.476329 5.926964 5.820932 5.068691 7.357215 7.440372 2.455136 4.951596 8.402888 9.318117 8.568642 0.000000 2.870516 5.332628 6.465674 5.779229 6.892753 4.684148 5.048461 5.125967 5.296017 3.410857 6.117305 5.870687 3.868553 2.152509 7.457654 3.402859 1.082798 4.857838 2.154433 6.632680 4.552615 6.072651 6.164062 4.651672 6.058041 4.486797 6.456374 5.678007 4.951665 2.453505 8.028418 8.141662 7.469804 4.298098 0.000000 5.404271 2.133234 3.237595 2.154099 5.639797 3.700316 4.800660 2.847574 5.973025 3.315140 7.138439 4.687728 3.864432 3.180231 7.898012 4.260444 3.644527 1.078660 4.149481 3.160180 4.542879 5.321426 3.735166 2.570525 6.471969 5.790807 7.924178 6.949929 4.448615 3.340121 8.271637 8.826996 7.436763 5.043509 4.101342 0.000000 7.679688 3.135630 2.101421 2.155154 5.071673 5.182348 6.659678 4.478734 7.697879 5.314725 9.115445 4.924429 5.019408 6.188089 9.522470 5.671723 6.734276 3.143901 6.490086 1.079447 7.055777 6.789058 4.710518 5.184018 7.592187 7.756659 9.837264 9.396736 4.639130 6.705788 9.421165 10.598895 9.082055 5.825077 7.573542 4.173731 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307041 0.2454424 0.1630131 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= 566 566 566 566 566 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 1626.0215011274 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 -0.0419057636 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 1624.5869150179 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 -0.0420721660 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 1631.2022938866 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 -0.0423817837 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 1628.7368695874 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 -0.0421429554 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 1629.2690724684 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 -0.0421627504 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 1629.2616345301 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 -0.0421417859 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 1629.6623719727 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 -0.0421298843 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 1629.4045562193 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 -0.0421437252 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 1629.6417911565 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 -0.0421471766 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 1629.8490267411 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 -0.0421348571 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 1630.3904360152 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 -0.0421307905 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 1629.9197900726 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 -0.0421436779 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 1630.4791110118 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 -0.0421695693 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 1630.1891881984 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 -0.0421572245 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 1630.6438016889 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 -0.0421695175 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 1630.4414027161 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 -0.0421625849 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 1630.4991534360 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 -0.0421670480 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 1630.5860038358 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 -0.0421692243 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 1630.5247875433 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 -0.0421691905 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 1630.5128381205 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 -0.0421692652 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 1630.5921399059 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 -0.0421694160 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 1630.5164651971 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 -0.0421689949 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= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.54D-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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1260.81535564403 -1261.01393962144 -0.198583977410 -1261.26394261339 -0.250002991952 -1261.29233420917 -0.028391595776 -1261.31352536159 -0.021191152420 -1261.31431939762 -0.000794036027 -1261.31443423332 -0.000114835702 -1261.31444102218 -0.000006788860 -1261.31444166598 -0.000000643798 -1261.31444177384 -0.000000107864 -1261.31444177830 -0.000000004458 -1261.31444177890 -0.000000000599 -1261.31444177907 -0.000000000176 -1261.31444177889 0.000000000180 -1261.31444177878 0.000000000116 -1261.31444178 15 1.257220078240e+03 -6.239434051804e+03 2.077862630886e+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. -1.18468144e+00 -1.67288937e+00 -2.43668912e+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 -0.011449245 0.010339449 0.001095524 0.004764098 0.006949475 -0.008511292 0.010975773 -0.011955520 0.008718922 -0.015475483 -0.001782731 0.001290690 0.002004197 -0.002838922 0.006287039 0.001177119 -0.000733197 0.002307272 0.003703392 -0.000866754 -0.003609771 0.006125145 -0.000334071 -0.007855619 -0.000400239 0.002221187 0.002114602 -0.000129761 0.001067620 -0.000011985 0.000682222 0.002836796 -0.000128136 -0.000016723 0.001153183 -0.001776879 0.000372400 -0.002495472 0.004186097 0.002376171 0.001087307 -0.004361150 0.003414766 -0.001941697 -0.000868226 -0.002284943 -0.000616136 0.004610325 0.000192106 0.002583408 -0.004118313 -0.002298598 0.012441014 -0.011441005 0.005588048 -0.005074621 -0.000519047 -0.008595863 -0.012221913 0.009956077 -0.000769836 0.000612463 -0.000450912 0.000323084 -0.000505797 0.000544900 0.000368438 -0.001012603 0.001023287 -0.000726606 0.000871845 0.000140507 0.000100223 -0.001010601 0.000899854 -0.001359834 0.000522081 -0.000125072 0.000629298 0.001494256 0.001217940 -0.000539758 0.000442534 -0.001933935 0.000674893 -0.000930525 -0.000006246 0.000451572 -0.000826808 -0.000045727 -0.000049622 -0.000804084 0.002253997 0.002028295 0.001251928 -0.000699985 -0.000846016 -0.001264157 -0.001160477 -0.001003591 0.000491541 0.000618691 -0.000769238 0.000997044 -0.000451101 0.000886948 0.000286328 0.000446414 -0.000122830 -0.000433849 0.000362740 0.015475483 0.004248059 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1261.31737216240 -1261.31740631530 -0.000034152903 -1261.31740633008 -0.000000014782 -1261.31740677735 -0.000000447269 -1261.31740680638 -0.000000029028 -1261.31740681272 -0.000000006336 -1261.31740681377 -0.000000001055 -1261.31740681370 0.000000000068 -1261.31740681388 -0.000000000181 -1261.31740681367 0.000000000215 -1261.31740681366 0.000000000003 -1261.31740681 11 1.256652865440e+03 -6.213918811636e+03 2.065476854345e+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) PT155820.500S Tue Jul 27 15:58:19 2021 -1.37426711e+00 -1.42979490e+00 -2.47260121e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1261.3174068 9.342E-10 3.556E-6 -2.8872084,-6.0626258,8.9498342,1.984614,-9.2419498,3.9766447 C01 [X(C15H17Cl1N4)] 1.4832937 1.3589635 -2.4494363 0.000005872 0.000004464 -0.000006120 -0.000007491 -0.000002852 0.000004058 -0.000003653 0.000006031 -0.000001773 0.000000616 0.000005596 -0.000001732 -0.000004879 0.000003242 -0.000002063 -0.000001994 -0.000005689 0.000001360 0.000002454 -0.000002575 -0.000002063 0.000006327 0.000002680 -0.000000859 -0.000000129 -0.000002088 0.000003009 -0.000000702 0.000000852 0.000002466 0.000002124 -0.000001852 -0.000000797 -0.000003398 0.000002582 0.000005918 -0.000000201 0.000003629 -0.000001905 0.000000009 0.000000667 -0.000002911 0.000003929 -0.000008535 0.000001644 0.000001998 0.000004574 -0.000003047 0.000005555 0.000001674 -0.000004902 -0.000004018 -0.000001403 0.000003981 0.000001139 0.000006173 -0.000003123 -0.000007240 0.000005387 0.000003057 0.000001059 -0.000003441 0.000000833 -0.000001632 -0.000003141 0.000003140 -0.000003547 -0.000001504 0.000002401 -0.000002710 -0.000001358 0.000001942 0.000000333 -0.000001869 -0.000000135 0.000002542 -0.000001606 -0.000001592 0.000003191 -0.000005198 -0.000000649 0.000003111 -0.000006192 0.000000233 -0.000001094 0.000004357 -0.000000928 0.000003245 -0.000001088 -0.000001088 -0.000000599 -0.000005435 0.000002105 0.000001156 -0.000007954 0.000002338 -0.000000080 -0.000006065 0.000002768 0.000000339 0.000007445 -0.000003806 0.000004063 0.000001882 -0.000003582 0.000000255 0.000003077 -0.000000422 -0.000005950 0.000005535 0.000002244 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-CIBELES2-325 PAULAPLA Optimization myclobutanil CONF34 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 CONF34 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/CONF34/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 1.7657 1.3601 1.4517 1.3472 1.321 1.3241 1.3622 1.1527 1.5615 1.5648 1.5347 1.4705 1.5309 1.0936 1.0931 1.0897 1.0893 1.5355 1.0963 1.0946 1.3954 1.3997 1.5317 1.0956 1.0973 1.3943 1.0833 1.3909 1.0831 1.0955 1.0944 1.094 1.388 1.0827 1.3914 1.0828 1.0787 1.0794 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 37 121.6308 109.536 128.6601 102.7397 102.9667 107.3472 113.0905 106.9965 109.6265 108.7338 110.8857 114.4893 107.58 107.361 109.8031 110.5976 106.6689 113.7267 108.4802 107.5169 110.168 108.0014 108.8197 113.163 109.6401 109.1321 109.1776 108.9094 106.6056 122.1015 119.2302 118.5881 114.3315 108.1507 109.2039 108.9817 109.6138 106.2389 121.1172 120.5425 118.34 121.0833 120.5953 118.321 110.9321 110.9095 112.071 107.709 107.686 107.3365 118.9577 120.3135 120.7283 118.9705 120.4468 120.5826 110.1402 122.7535 127.1062 119.4578 119.2602 121.2819 114.6144 121.8663 123.5181 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 3 3 -1 -2 182.086 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.071 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 16 176.0684 0.4608 -79.9222 43.0327 160.5588 94.7742 -142.271 -24.7448 -0.5948 179.2778 -175.8045 4.0681 -0.1898 179.4075 0.4432 -179.4225 -0.1524 -179.7422 179.3433 57.0105 -57.4654 58.298 -64.0348 -178.5107 -64.0846 173.5826 59.1067 -175.3419 62.6327 -56.0986 -52.1388 -174.1642 67.1046 69.2342 -52.7912 -171.5224 -132.9935 50.3106 107.2604 -69.4355 -12.8081 170.4961 -176.635 61.2207 -55.2011 -55.5188 -177.6631 65.9151 61.9341 -60.2102 -176.632 -64.9932 173.4122 58.2099 57.4091 -64.1855 -179.3879 173.4476 51.853 -63.3493 -177.1323 2.6361 -0.416 179.3523 177.2146 -2.5309 0.4021 -179.3435 -55.5554 -175.2101 64.8478 65.5813 -54.0734 -174.0155 -178.5369 61.8084 -58.1337 0.2124 179.9672 -179.561 0.1938 -0.1844 179.9143 179.5668 -0.3345 179.9503 0.0147 0.1965 -179.7391 -179.9638 -0.0281 -0.0627 179.873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00142 0.00210 0.00243 0.00324 0.00365 0.00523 0.00625 0.00803 0.01570 0.01747 0.01769 0.02103 0.02222 0.02349 0.02571 0.02659 0.02857 0.02945 0.03446 0.03672 0.03798 0.03809 0.03879 0.03983 0.04127 0.04309 0.04529 0.04648 0.05062 0.05794 0.05917 0.06573 0.06681 0.07163 0.07303 0.07313 0.07701 0.08474 0.08695 0.08796 0.10220 0.10823 0.11026 0.11409 0.11662 0.11820 0.11995 0.12165 0.12684 0.12978 0.13361 0.14008 0.15311 0.15786 0.17279 0.17808 0.18529 0.18902 0.19813 0.20213 0.20685 0.21906 0.22850 0.23025 0.23136 0.24829 0.25269 0.25787 0.26048 0.27942 0.28581 0.28688 0.30092 0.31129 0.32097 0.32255 0.32464 0.32772 0.32827 0.32978 0.33197 0.33243 0.33863 0.34027 0.34191 0.34521 0.34656 0.34931 0.36011 0.36159 0.36259 0.36425 0.36896 0.37245 0.38250 0.40269 0.41221 0.42643 0.44410 0.46490 0.46780 0.49783 0.50555 0.55516 1.24637 Angle between quadratic step and forces= 76.27 degrees. 1 2 0.00010410 0.00000001 0.00000000 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 3.33663 2.57015 2.74340 2.54575 2.49638 2.50222 2.57416 2.17832 2.95083 2.95697 2.90016 2.77885 2.89302 2.06669 2.06574 2.05920 2.05839 2.90171 2.07178 2.06843 2.63690 2.64514 2.89442 2.07038 2.07361 2.63489 2.04722 2.62836 2.04684 2.07024 2.06814 2.06729 2.62296 2.04601 2.62940 2.04619 2.03837 2.03986 2.12286 1.91176 2.24554 1.79315 1.79711 1.87356 1.97380 1.86744 1.91334 1.89776 1.93532 1.99822 1.87763 1.87380 1.91643 1.93029 1.86172 1.98490 1.89334 1.87652 1.92279 1.88498 1.89926 1.97507 1.91358 1.90471 1.90551 1.90083 1.86062 2.13107 2.08096 2.06975 1.99546 1.88759 1.90597 1.90209 1.91312 1.85422 2.11389 2.10386 2.06542 2.11330 2.10478 2.06509 1.93613 1.93574 1.95601 1.87988 1.87948 1.87338 2.07620 2.09987 2.10711 2.07643 2.10219 2.10456 1.92231 2.14245 2.21842 2.08493 2.08148 2.11677 2.00040 2.12697 2.15580 3.17800 3.17774 3.07297 0.00804 -1.39491 0.75106 2.80228 1.65412 -2.48310 -0.43188 -0.01038 3.12899 -3.06837 0.07100 -0.00331 3.13125 0.00774 -3.13151 -0.00266 -3.13709 3.13013 0.99502 -1.00296 1.01749 -1.11762 -3.11560 -1.11849 3.02959 1.03161 -3.06029 1.09315 -0.97910 -0.90999 -3.03974 1.17120 1.20836 -0.92138 -2.99363 -2.32118 0.87809 1.87205 -1.21188 -0.22354 2.97572 -3.08286 1.06850 -0.96344 -0.96899 -3.10081 1.15044 1.08095 -1.05087 -3.08281 -1.13435 3.02661 1.01595 1.00198 -1.12025 -3.13091 3.02723 0.90501 -1.10565 -3.09154 0.04601 -0.00726 3.13029 3.09298 -0.04417 0.00702 -3.13013 -0.96962 -3.05799 1.13181 1.14461 -0.94376 -3.03714 -3.11606 1.07876 -1.01462 0.00371 3.14102 -3.13393 0.00338 -0.00322 3.14010 3.13403 -0.00584 3.14072 0.00026 0.00343 -3.13704 -3.14096 -0.00049 -0.00109 3.13938 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 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-0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 -0.00010 -0.00007 -0.00008 -0.00010 0.00010 0.00007 0.00011 0.00008 0.00009 0.00006 0.00009 0.00009 0.00008 0.00009 0.00009 0.00008 0.00010 0.00010 0.00009 0.00008 0.00008 0.00007 0.00007 0.00007 0.00006 0.00008 0.00008 0.00007 -0.00003 -0.00002 -0.00000 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 -0.00001 -0.00000 0.00000 -0.00003 -0.00002 -0.00002 -0.00000 -0.00002 0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00006 -0.00006 -0.00008 -0.00007 -0.00007 -0.00010 -0.00007 -0.00008 -0.00010 0.00010 0.00007 0.00011 0.00008 0.00009 0.00006 0.00009 0.00009 0.00008 0.00009 0.00009 0.00008 0.00010 0.00010 0.00009 0.00008 0.00008 0.00007 0.00007 0.00007 0.00006 0.00008 0.00008 0.00007 -0.00003 -0.00002 -0.00000 0.00001 0.00004 0.00001 0.00001 -0.00002 0.00006 0.00006 0.00006 0.00006 0.00006 0.00006 0.00007 0.00007 0.00007 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00002 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00000 3.33662 2.57013 2.74342 2.54575 2.49638 2.50222 2.57416 2.17832 2.95084 2.95696 2.90017 2.77884 2.89303 2.06668 2.06573 2.05920 2.05839 2.90172 2.07178 2.06843 2.63689 2.64514 2.89443 2.07038 2.07361 2.63489 2.04722 2.62836 2.04684 2.07023 2.06814 2.06729 2.62296 2.04601 2.62940 2.04619 2.03837 2.03986 2.12286 1.91176 2.24553 1.79315 1.79711 1.87356 1.97379 1.86745 1.91335 1.89779 1.93530 1.99822 1.87762 1.87380 1.91643 1.93029 1.86173 1.98490 1.89333 1.87651 1.92281 1.88498 1.89927 1.97506 1.91358 1.90472 1.90551 1.90082 1.86063 2.13108 2.08095 2.06975 1.99546 1.88759 1.90596 1.90209 1.91312 1.85423 2.11389 2.10386 2.06543 2.11330 2.10478 2.06509 1.93613 1.93573 1.95600 1.87988 1.87948 1.87338 2.07621 2.09987 2.10710 2.07642 2.10220 2.10456 1.92231 2.14244 2.21843 2.08493 2.08148 2.11677 2.00039 2.12697 2.15580 3.17800 3.17774 3.07296 0.00804 -1.39492 0.75106 2.80228 1.65409 -2.48311 -0.43189 -0.01039 3.12897 -3.06836 0.07100 -0.00331 3.13125 0.00774 -3.13149 -0.00267 -3.13709 3.13012 0.99501 -1.00298 1.01749 -1.11763 -3.11561 -1.11847 3.02960 1.03162 -3.06035 1.09309 -0.97919 -0.91007 -3.03981 1.17110 1.20829 -0.92146 -2.99373 -2.32107 0.87816 1.87216 -1.21179 -0.22345 2.97578 -3.08277 1.06860 -0.96336 -0.96890 -3.10071 1.15051 1.08105 -1.05076 -3.08272 -1.13427 3.02669 1.01602 1.00204 -1.12018 -3.13085 3.02731 0.90508 -1.10558 -3.09157 0.04599 -0.00727 3.13029 3.09301 -0.04416 0.00702 -3.13015 -0.96957 -3.05794 1.13186 1.14467 -0.94370 -3.03709 -3.11599 1.07883 -1.01456 0.00371 3.14102 -3.13394 0.00337 -0.00322 3.14009 3.13405 -0.00582 3.14072 0.00026 0.00343 -3.13704 -3.14095 -0.00049 -0.00109 3.13938 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000005 0.000001 0.000413 0.000104 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.088024e-10 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 1.7657 1.3601 1.4517 1.3472 1.321 1.3241 1.3622 1.1527 1.5615 1.5648 1.5347 1.4705 1.5309 1.0936 1.0931 1.0897 1.0893 1.5355 1.0963 1.0946 1.3954 1.3997 1.5317 1.0956 1.0973 1.3943 1.0833 1.3909 1.0831 1.0955 1.0944 1.094 1.388 1.0827 1.3914 1.0828 1.0787 1.0794 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 37 121.6308 109.536 128.6601 102.7397 102.9667 107.3472 113.0905 106.9965 109.6265 108.7338 110.8857 114.4893 107.58 107.361 109.8031 110.5976 106.6689 113.7267 108.4802 107.5169 110.168 108.0014 108.8197 113.163 109.6401 109.1321 109.1776 108.9094 106.6056 122.1015 119.2302 118.5881 114.3315 108.1507 109.2039 108.9817 109.6138 106.2389 121.1172 120.5425 118.34 121.0833 120.5953 118.321 110.9321 110.9095 112.071 107.709 107.686 107.3365 118.9577 120.3135 120.7283 118.9705 120.4468 120.5826 110.1402 122.7535 127.1062 119.4578 119.2602 121.2819 114.6144 121.8663 123.5181 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 3 -1 182.086 -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 1 176.0684 0.4608 -79.9222 43.0327 160.5588 94.7742 -142.271 -24.7448 -0.5948 179.2778 -175.8045 4.0681 -0.1898 179.4075 0.4432 -179.4225 -0.1524 -179.7422 179.3433 57.0105 -57.4654 58.298 -64.0348 -178.5107 -64.0846 173.5826 59.1067 -175.3419 62.6327 -56.0986 -52.1388 -174.1642 67.1046 69.2342 -52.7912 -171.5224 -132.9935 50.3106 107.2604 -69.4355 -12.8081 170.4961 -176.635 61.2207 -55.2011 -55.5188 -177.6631 65.9151 61.9341 -60.2102 -176.632 -64.9932 173.4122 58.2099 57.4091 -64.1855 -179.3879 173.4476 51.853 -63.3493 -177.1323 2.6361 -0.416 179.3523 177.2146 -2.5309 0.4021 -179.3435 -55.5554 -175.2101 64.8478 65.5813 -54.0734 -174.0155 -178.5369 61.8084 -58.1337 0.2124 179.9672 -179.561 0.1938 -0.1844 179.9143 179.5668 -0.3345 179.9503 0.0147 0.1965 -179.7391 -179.9638 -0.0281 -0.0627 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1630.5164651971 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 -0.0421689949 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.474763 0.000000 7.201818 1.360064 0.000000 6.226222 2.190093 2.258245 0.000000 7.516910 3.840897 3.553018 5.416518 0.000000 6.086443 2.526687 3.259225 4.448700 2.622387 0.000000 6.865830 3.843460 4.643648 5.875301 3.396418 1.561510 0.000000 6.724705 1.451746 2.455267 3.603537 3.465505 1.564763 2.518700 0.000000 6.851587 5.111446 5.794382 7.001216 3.703153 2.600753 1.530922 3.927221 0.000000 4.553211 2.932007 3.773429 4.236629 3.495099 1.534699 2.583277 2.533182 3.113789 0.000000 7.927176 6.389572 7.139248 8.354328 5.033888 3.969675 2.559467 5.073640 1.535519 4.515254 0.000000 6.782603 3.043667 3.146996 4.815502 1.152720 1.470505 2.437852 2.467568 3.016912 2.475236 4.434643 0.000000 4.024483 3.463231 3.922559 4.214236 3.505589 2.564854 3.757709 3.528954 3.983390 1.395387 5.460020 2.821399 0.000000 4.021951 3.608100 4.718072 4.692332 4.842737 2.532311 3.053972 3.150879 3.555034 1.399747 4.660150 3.769762 2.403255 0.000000 9.325941 6.867096 7.481302 8.976454 5.262400 4.612623 3.151852 5.481208 2.577176 5.530679 1.531661 4.845440 6.500332 5.834752 0.000000 2.730320 4.450867 4.949242 4.662237 4.837998 3.848219 4.912920 4.686105 4.988616 2.429444 6.359453 4.213005 1.394323 2.785990 7.559879 0.000000 2.730434 4.563038 5.603449 5.100566 5.884747 3.823677 4.390898 4.403282 4.648634 2.429829 5.679631 4.901559 2.785756 1.390868 6.988611 2.422452 0.000000 5.845719 1.347154 2.211330 1.324120 4.972348 3.457315 4.760423 2.523068 5.958173 3.301516 7.230545 4.151191 3.666004 3.607801 7.878466 4.264535 4.212512 0.000000 1.765668 4.906327 5.687065 5.075530 5.865193 4.320980 5.150803 5.025046 5.252111 2.787545 6.439550 5.061029 2.396821 2.396937 7.758762 1.388010 1.391419 4.496694 0.000000 7.018269 2.094588 1.321026 1.362189 4.614989 4.279791 5.745992 3.491038 6.850027 4.405751 8.240766 4.249861 4.297571 5.202959 8.699014 5.018982 5.817297 2.101976 5.722536 0.000000 6.745022 4.023599 5.056975 5.970619 4.411466 2.160085 1.093643 2.680302 2.161998 2.830157 2.772036 3.371743 4.174385 2.784027 3.471125 5.152855 4.095998 4.733213 5.103473 6.061630 0.000000 7.909012 4.069383 4.707170 6.228088 3.389979 2.156838 1.093140 2.680613 2.171674 3.496352 2.833471 2.632586 4.599495 4.059981 2.849468 5.847358 5.426777 5.161908 6.174063 5.930212 1.754095 0.000000 7.796322 2.073126 2.638507 4.215834 3.443948 2.193543 2.766796 1.089681 4.210189 3.479849 5.208293 2.661602 4.419064 4.163011 5.303605 5.661717 5.459617 3.295033 6.081510 3.840678 3.048810 2.473755 0.000000 6.627794 2.060571 3.301972 3.921886 4.459476 2.165277 2.678584 1.089253 4.126646 2.799788 5.078186 3.391246 3.993979 2.900750 5.564347 4.964796 4.126553 2.659197 5.001365 4.135963 2.377553 2.946356 1.771911 0.000000 7.258345 5.329278 5.767099 7.192755 3.062603 2.856283 2.161931 4.264511 1.096340 3.478527 2.160046 2.698823 4.048423 4.240248 2.801346 5.138801 5.290179 6.288266 5.659309 6.854566 3.066055 2.505984 4.428105 4.706674 0.000000 5.895456 5.235017 5.991144 6.899199 4.105735 2.801345 2.154115 4.221505 1.094568 2.724799 2.155285 3.361198 3.460826 2.979798 3.499772 4.237750 3.849897 5.877326 4.386623 6.896405 2.523508 3.066146 4.743402 4.342855 1.756680 0.000000 8.034379 7.229268 7.934450 9.106316 5.550409 4.738150 3.481627 5.986468 2.146228 5.070643 1.095599 5.068479 5.830938 5.201899 2.153596 6.596640 6.041400 8.024780 6.676890 8.995108 3.736961 3.839173 6.183338 6.029802 2.494240 2.409169 0.000000 7.780447 6.490465 7.407454 8.405130 5.764237 4.231626 2.785925 5.152595 2.161101 4.636579 1.097308 5.003233 5.726304 4.458595 2.162966 6.511384 5.418579 7.197405 6.363206 8.451710 2.548924 3.166473 5.369783 4.922606 3.063374 2.500249 1.754082 0.000000 4.863813 3.581075 3.661710 4.326264 2.812261 2.786230 4.060793 3.752013 4.243792 2.158040 5.770433 2.453772 1.083343 3.393607 6.647946 2.133512 3.868894 3.997372 3.370404 4.084387 4.696831 4.727351 4.460227 4.456981 4.031280 3.899056 6.120319 6.210139 0.000000 4.860473 3.827835 5.070381 5.131923 5.281012 2.731390 2.810814 3.090152 3.496086 2.162360 4.335669 4.148101 3.393071 1.083139 5.430169 3.868917 2.130049 3.900832 3.370733 5.663731 2.175251 3.738274 3.993826 2.522386 4.369464 3.106735 5.002687 3.929655 4.303056 0.000000 9.646207 7.014685 7.442154 9.113885 4.824693 4.754059 3.494671 5.710221 2.813664 5.747112 2.178325 4.645868 6.547768 6.281372 1.095522 7.672131 7.441673 8.118427 8.053681 8.686974 4.088696 3.090394 5.452860 5.990528 2.592783 3.780011 2.537629 3.079035 6.519890 6.031641 0.000000 10.092473 7.892774 8.546058 10.002209 6.337594 5.658714 4.156802 6.483942 3.518677 6.506676 2.177207 5.937829 7.491570 6.682975 1.094415 8.484890 7.771929 8.870469 8.594808 9.762038 4.315819 3.870693 6.294092 6.474568 3.780689 4.313796 2.463264 2.522293 7.681360 6.202634 1.768421 0.000000 9.503620 6.363269 6.998821 8.523755 5.193042 4.361579 2.904750 4.939181 2.900379 5.464373 2.191338 4.697940 6.554996 5.756266 1.093965 7.689200 7.012324 7.406291 7.871684 8.241885 3.114994 2.322387 4.624029 4.967629 3.231482 3.900403 3.078330 2.516102 6.713396 5.239615 1.767799 1.762959 0.000000 2.874326 5.158530 5.433071 5.077174 5.250430 4.717265 5.837926 5.550171 5.817843 3.408760 7.206183 4.827415 2.154137 3.868687 8.386765 1.082703 3.404278 4.934944 2.152808 5.348661 6.168295 6.727449 6.476329 5.926964 5.820932 5.068691 7.357215 7.440372 2.455136 4.951596 8.402888 9.318117 8.568642 0.000000 2.870516 5.332628 6.465674 5.779229 6.892753 4.684148 5.048461 5.125967 5.296017 3.410857 6.117305 5.870687 3.868553 2.152509 7.457654 3.402859 1.082798 4.857838 2.154433 6.632680 4.552615 6.072651 6.164062 4.651672 6.058041 4.486797 6.456374 5.678007 4.951665 2.453505 8.028418 8.141662 7.469804 4.298098 0.000000 5.404271 2.133234 3.237595 2.154099 5.639797 3.700316 4.800660 2.847574 5.973025 3.315140 7.138439 4.687728 3.864432 3.180231 7.898012 4.260444 3.644527 1.078660 4.149481 3.160180 4.542879 5.321426 3.735166 2.570525 6.471969 5.790807 7.924178 6.949929 4.448615 3.340121 8.271637 8.826996 7.436763 5.043509 4.101342 0.000000 7.679688 3.135630 2.101421 2.155154 5.071673 5.182348 6.659678 4.478734 7.697879 5.314725 9.115445 4.924429 5.019408 6.188089 9.522470 5.671723 6.734276 3.143901 6.490086 1.079447 7.055777 6.789058 4.710518 5.184018 7.592187 7.756659 9.837264 9.396736 4.639130 6.705788 9.421165 10.598895 9.082055 5.825077 7.573542 4.173731 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307041 0.2454424 0.1630131 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= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.54D-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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31740681375 -1261.31740681 1 1.256652865317e+03 -6.213918812022e+03 2.065476854854e+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. 11433 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= 2.11D+02 4.90D+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= 4.92D+01 1.63D+00. 111 vectors produced by pass 2 Test12= 3.59D-14 1.00D-09 XBig12= 4.83D-01 6.09D-02. 111 vectors produced by pass 3 Test12= 3.59D-14 1.00D-09 XBig12= 2.05D-03 3.00D-03. 111 vectors produced by pass 4 Test12= 3.59D-14 1.00D-09 XBig12= 5.77D-06 1.91D-04. 99 vectors produced by pass 5 Test12= 3.59D-14 1.00D-09 XBig12= 1.05D-08 8.22D-06. 35 vectors produced by pass 6 Test12= 3.59D-14 1.00D-09 XBig12= 1.48D-11 3.59D-07. 3 vectors produced by pass 7 Test12= 3.59D-14 1.00D-09 XBig12= 1.99D-14 1.50D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 692 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 275.64 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 306.875 -28.205 258.558 3.146 32.603 261.476 332.682 -36.818 279.310 2.835 44.859 316.425 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT75164S Tue Jul 27 17:16:47 2021 -1.37426711e+00 -1.42979484e+00 -2.47260113e+00 3.06875207e+02 -2.82048336e+01 2.58558348e+02 3.14637231e+00 3.26032275e+01 2.61476292e+02 -8.5573 0.0008 0.0022 0.0024 9.0008 10.7458 24.1462 32.6912 36.2263 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 23.5654 32.5007 36.1155 50.8245 58.6550 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-0.000000129 -0.000002088 0.000003009 -0.000000705 0.000000855 0.000002471 0.000002123 -0.000001852 -0.000000797 -0.000003397 0.000002582 0.000005920 -0.000000201 0.000003631 -0.000001911 0.000000014 0.000000660 -0.000002908 0.000003929 -0.000008535 0.000001644 0.000002001 0.000004569 -0.000003043 0.000005555 0.000001675 -0.000004905 -0.000004022 -0.000001403 0.000003980 0.000001134 0.000006175 -0.000003119 -0.000007240 0.000005388 0.000003057 0.000001059 -0.000003441 0.000000833 -0.000001631 -0.000003141 0.000003140 -0.000003548 -0.000001503 0.000002401 -0.000002710 -0.000001358 0.000001943 0.000000333 -0.000001869 -0.000000135 0.000002542 -0.000001606 -0.000001592 0.000003191 -0.000005198 -0.000000649 0.000003111 -0.000006193 0.000000233 -0.000001095 0.000004359 -0.000000930 0.000003245 -0.000001088 -0.000001089 -0.000000599 -0.000005435 0.000002105 0.000001157 -0.000007954 0.000002338 -0.000000080 -0.000006066 0.000002768 0.000000339 0.000007446 -0.000003807 0.000004062 0.000001884 -0.000003584 0.000000255 0.000003075 -0.000000420 -0.000005950 0.000005535 0.000002245 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/CONF34/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 CONF34 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 1630.5164651971 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 -0.0421689949 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.474763 0.000000 7.201818 1.360064 0.000000 6.226222 2.190093 2.258245 0.000000 7.516910 3.840897 3.553018 5.416518 0.000000 6.086443 2.526687 3.259225 4.448700 2.622387 0.000000 6.865830 3.843460 4.643648 5.875301 3.396418 1.561510 0.000000 6.724705 1.451746 2.455267 3.603537 3.465505 1.564763 2.518700 0.000000 6.851587 5.111446 5.794382 7.001216 3.703153 2.600753 1.530922 3.927221 0.000000 4.553211 2.932007 3.773429 4.236629 3.495099 1.534699 2.583277 2.533182 3.113789 0.000000 7.927176 6.389572 7.139248 8.354328 5.033888 3.969675 2.559467 5.073640 1.535519 4.515254 0.000000 6.782603 3.043667 3.146996 4.815502 1.152720 1.470505 2.437852 2.467568 3.016912 2.475236 4.434643 0.000000 4.024483 3.463231 3.922559 4.214236 3.505589 2.564854 3.757709 3.528954 3.983390 1.395387 5.460020 2.821399 0.000000 4.021951 3.608100 4.718072 4.692332 4.842737 2.532311 3.053972 3.150879 3.555034 1.399747 4.660150 3.769762 2.403255 0.000000 9.325941 6.867096 7.481302 8.976454 5.262400 4.612623 3.151852 5.481208 2.577176 5.530679 1.531661 4.845440 6.500332 5.834752 0.000000 2.730320 4.450867 4.949242 4.662237 4.837998 3.848219 4.912920 4.686105 4.988616 2.429444 6.359453 4.213005 1.394323 2.785990 7.559879 0.000000 2.730434 4.563038 5.603449 5.100566 5.884747 3.823677 4.390898 4.403282 4.648634 2.429829 5.679631 4.901559 2.785756 1.390868 6.988611 2.422452 0.000000 5.845719 1.347154 2.211330 1.324120 4.972348 3.457315 4.760423 2.523068 5.958173 3.301516 7.230545 4.151191 3.666004 3.607801 7.878466 4.264535 4.212512 0.000000 1.765668 4.906327 5.687065 5.075530 5.865193 4.320980 5.150803 5.025046 5.252111 2.787545 6.439550 5.061029 2.396821 2.396937 7.758762 1.388010 1.391419 4.496694 0.000000 7.018269 2.094588 1.321026 1.362189 4.614989 4.279791 5.745992 3.491038 6.850027 4.405751 8.240766 4.249861 4.297571 5.202959 8.699014 5.018982 5.817297 2.101976 5.722536 0.000000 6.745022 4.023599 5.056975 5.970619 4.411466 2.160085 1.093643 2.680302 2.161998 2.830157 2.772036 3.371743 4.174385 2.784027 3.471125 5.152855 4.095998 4.733213 5.103473 6.061630 0.000000 7.909012 4.069383 4.707170 6.228088 3.389979 2.156838 1.093140 2.680613 2.171674 3.496352 2.833471 2.632586 4.599495 4.059981 2.849468 5.847358 5.426777 5.161908 6.174063 5.930212 1.754095 0.000000 7.796322 2.073126 2.638507 4.215834 3.443948 2.193543 2.766796 1.089681 4.210189 3.479849 5.208293 2.661602 4.419064 4.163011 5.303605 5.661717 5.459617 3.295033 6.081510 3.840678 3.048810 2.473755 0.000000 6.627794 2.060571 3.301972 3.921886 4.459476 2.165277 2.678584 1.089253 4.126646 2.799788 5.078186 3.391246 3.993979 2.900750 5.564347 4.964796 4.126553 2.659197 5.001365 4.135963 2.377553 2.946356 1.771911 0.000000 7.258345 5.329278 5.767099 7.192755 3.062603 2.856283 2.161931 4.264511 1.096340 3.478527 2.160046 2.698823 4.048423 4.240248 2.801346 5.138801 5.290179 6.288266 5.659309 6.854566 3.066055 2.505984 4.428105 4.706674 0.000000 5.895456 5.235017 5.991144 6.899199 4.105735 2.801345 2.154115 4.221505 1.094568 2.724799 2.155285 3.361198 3.460826 2.979798 3.499772 4.237750 3.849897 5.877326 4.386623 6.896405 2.523508 3.066146 4.743402 4.342855 1.756680 0.000000 8.034379 7.229268 7.934450 9.106316 5.550409 4.738150 3.481627 5.986468 2.146228 5.070643 1.095599 5.068479 5.830938 5.201899 2.153596 6.596640 6.041400 8.024780 6.676890 8.995108 3.736961 3.839173 6.183338 6.029802 2.494240 2.409169 0.000000 7.780447 6.490465 7.407454 8.405130 5.764237 4.231626 2.785925 5.152595 2.161101 4.636579 1.097308 5.003233 5.726304 4.458595 2.162966 6.511384 5.418579 7.197405 6.363206 8.451710 2.548924 3.166473 5.369783 4.922606 3.063374 2.500249 1.754082 0.000000 4.863813 3.581075 3.661710 4.326264 2.812261 2.786230 4.060793 3.752013 4.243792 2.158040 5.770433 2.453772 1.083343 3.393607 6.647946 2.133512 3.868894 3.997372 3.370404 4.084387 4.696831 4.727351 4.460227 4.456981 4.031280 3.899056 6.120319 6.210139 0.000000 4.860473 3.827835 5.070381 5.131923 5.281012 2.731390 2.810814 3.090152 3.496086 2.162360 4.335669 4.148101 3.393071 1.083139 5.430169 3.868917 2.130049 3.900832 3.370733 5.663731 2.175251 3.738274 3.993826 2.522386 4.369464 3.106735 5.002687 3.929655 4.303056 0.000000 9.646207 7.014685 7.442154 9.113885 4.824693 4.754059 3.494671 5.710221 2.813664 5.747112 2.178325 4.645868 6.547768 6.281372 1.095522 7.672131 7.441673 8.118427 8.053681 8.686974 4.088696 3.090394 5.452860 5.990528 2.592783 3.780011 2.537629 3.079035 6.519890 6.031641 0.000000 10.092473 7.892774 8.546058 10.002209 6.337594 5.658714 4.156802 6.483942 3.518677 6.506676 2.177207 5.937829 7.491570 6.682975 1.094415 8.484890 7.771929 8.870469 8.594808 9.762038 4.315819 3.870693 6.294092 6.474568 3.780689 4.313796 2.463264 2.522293 7.681360 6.202634 1.768421 0.000000 9.503620 6.363269 6.998821 8.523755 5.193042 4.361579 2.904750 4.939181 2.900379 5.464373 2.191338 4.697940 6.554996 5.756266 1.093965 7.689200 7.012324 7.406291 7.871684 8.241885 3.114994 2.322387 4.624029 4.967629 3.231482 3.900403 3.078330 2.516102 6.713396 5.239615 1.767799 1.762959 0.000000 2.874326 5.158530 5.433071 5.077174 5.250430 4.717265 5.837926 5.550171 5.817843 3.408760 7.206183 4.827415 2.154137 3.868687 8.386765 1.082703 3.404278 4.934944 2.152808 5.348661 6.168295 6.727449 6.476329 5.926964 5.820932 5.068691 7.357215 7.440372 2.455136 4.951596 8.402888 9.318117 8.568642 0.000000 2.870516 5.332628 6.465674 5.779229 6.892753 4.684148 5.048461 5.125967 5.296017 3.410857 6.117305 5.870687 3.868553 2.152509 7.457654 3.402859 1.082798 4.857838 2.154433 6.632680 4.552615 6.072651 6.164062 4.651672 6.058041 4.486797 6.456374 5.678007 4.951665 2.453505 8.028418 8.141662 7.469804 4.298098 0.000000 5.404271 2.133234 3.237595 2.154099 5.639797 3.700316 4.800660 2.847574 5.973025 3.315140 7.138439 4.687728 3.864432 3.180231 7.898012 4.260444 3.644527 1.078660 4.149481 3.160180 4.542879 5.321426 3.735166 2.570525 6.471969 5.790807 7.924178 6.949929 4.448615 3.340121 8.271637 8.826996 7.436763 5.043509 4.101342 0.000000 7.679688 3.135630 2.101421 2.155154 5.071673 5.182348 6.659678 4.478734 7.697879 5.314725 9.115445 4.924429 5.019408 6.188089 9.522470 5.671723 6.734276 3.143901 6.490086 1.079447 7.055777 6.789058 4.710518 5.184018 7.592187 7.756659 9.837264 9.396736 4.639130 6.705788 9.421165 10.598895 9.082055 5.825077 7.573542 4.173731 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307041 0.2454424 0.1630131 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= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.54D-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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31740681373 -1261.31740681 1 1.256652865408e+03 -6.213918811819e+03 2.065476854559e+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. PT885.800S Tue Jul 27 17:17:49 2021 GINC-CIBELES2-325 PAULAPLA 27-Jul-2021 0 Wavefunction myclobutanil CONF34 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3174068 RMSD=1.562e-09 Dipole=1.4832937,1.3589635,-2.4494364 Quadrupole=-2.8872084,-6.0626254,8.9498339,1.984614,-9.2419497,3.9766445 PG=C01 [X(C15H17Cl1N4)] 0 -3.2787444016 3.4169057606 0.4099577207 0 -0.5994144552 -2.3488951466 -0.814493727 0 -0.7489708822 -3.3199887095 0.1259231636 0 -2.7590979869 -2.6897410052 -0.6876169392 0 1.7667774866 -1.8688733641 2.1726800075 0 1.1757097394 -0.6993724243 -0.0988435789 0 2.5190696406 -0.1095908439 -0.6334982103 0 0.7009356559 -1.7822911581 -1.1237139349 0 3.1253772481 0.9869644356 0.2460929456 0 0.0799483303 0.3609233235 0.0754602044 0 4.400529899 1.6020522552 -0.348441177 0 1.4750300476 -1.3591994006 1.1807732409 0 -0.6953221272 0.4427882762 1.2327663695 0 -0.201545016 1.2332682656 -0.982399186 0 5.5781966677 0.6290005439 -0.4591563424 0 -1.7249161927 1.3762178666 1.3458294386 0 -1.2248244732 2.1704924124 -0.8873994933 0 -1.809278526 -1.982734272 -1.2803051422 0 -1.9772293706 2.2306770387 0.2814938471 0 -2.058467611 -3.4900631515 0.163359291 0 2.3316197612 0.2819576896 -1.6372946628 0 3.2184394227 -0.9420060351 -0.747174392 0 1.4271053651 -2.5929894211 -1.1771047971 0 0.628515792 -1.3103795986 -2.1027581196 0 3.3507582337 0.5803631284 1.2389879232 0 2.3846746897 1.7792838361 0.3932943689 0 4.6960856008 2.4491535089 0.2803701994 0 4.1728886708 2.0188941387 -1.3376361161 0 -0.5117835978 -0.2239625068 2.0666659069 0 0.3728248563 1.1907862146 -1.8997236622 0 5.8074887781 0.1797794952 0.5133626581 0 6.4785718704 1.1436623941 -0.8087153343 0 5.3744635629 -0.1847203606 -1.161374026 0 -2.3187404808 1.4280390906 2.2496723935 0 -1.4327918597 2.8412522661 -1.7115857494 0 -1.9392073419 -1.2163726183 -2.0281799422 0 -2.5206075831 -4.2144341416 0.8167502784 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/CONF34/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 CONF34 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 1630.5164651971 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 -0.0421689949 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.474763 0.000000 7.201818 1.360064 0.000000 6.226222 2.190093 2.258245 0.000000 7.516910 3.840897 3.553018 5.416518 0.000000 6.086443 2.526687 3.259225 4.448700 2.622387 0.000000 6.865830 3.843460 4.643648 5.875301 3.396418 1.561510 0.000000 6.724705 1.451746 2.455267 3.603537 3.465505 1.564763 2.518700 0.000000 6.851587 5.111446 5.794382 7.001216 3.703153 2.600753 1.530922 3.927221 0.000000 4.553211 2.932007 3.773429 4.236629 3.495099 1.534699 2.583277 2.533182 3.113789 0.000000 7.927176 6.389572 7.139248 8.354328 5.033888 3.969675 2.559467 5.073640 1.535519 4.515254 0.000000 6.782603 3.043667 3.146996 4.815502 1.152720 1.470505 2.437852 2.467568 3.016912 2.475236 4.434643 0.000000 4.024483 3.463231 3.922559 4.214236 3.505589 2.564854 3.757709 3.528954 3.983390 1.395387 5.460020 2.821399 0.000000 4.021951 3.608100 4.718072 4.692332 4.842737 2.532311 3.053972 3.150879 3.555034 1.399747 4.660150 3.769762 2.403255 0.000000 9.325941 6.867096 7.481302 8.976454 5.262400 4.612623 3.151852 5.481208 2.577176 5.530679 1.531661 4.845440 6.500332 5.834752 0.000000 2.730320 4.450867 4.949242 4.662237 4.837998 3.848219 4.912920 4.686105 4.988616 2.429444 6.359453 4.213005 1.394323 2.785990 7.559879 0.000000 2.730434 4.563038 5.603449 5.100566 5.884747 3.823677 4.390898 4.403282 4.648634 2.429829 5.679631 4.901559 2.785756 1.390868 6.988611 2.422452 0.000000 5.845719 1.347154 2.211330 1.324120 4.972348 3.457315 4.760423 2.523068 5.958173 3.301516 7.230545 4.151191 3.666004 3.607801 7.878466 4.264535 4.212512 0.000000 1.765668 4.906327 5.687065 5.075530 5.865193 4.320980 5.150803 5.025046 5.252111 2.787545 6.439550 5.061029 2.396821 2.396937 7.758762 1.388010 1.391419 4.496694 0.000000 7.018269 2.094588 1.321026 1.362189 4.614989 4.279791 5.745992 3.491038 6.850027 4.405751 8.240766 4.249861 4.297571 5.202959 8.699014 5.018982 5.817297 2.101976 5.722536 0.000000 6.745022 4.023599 5.056975 5.970619 4.411466 2.160085 1.093643 2.680302 2.161998 2.830157 2.772036 3.371743 4.174385 2.784027 3.471125 5.152855 4.095998 4.733213 5.103473 6.061630 0.000000 7.909012 4.069383 4.707170 6.228088 3.389979 2.156838 1.093140 2.680613 2.171674 3.496352 2.833471 2.632586 4.599495 4.059981 2.849468 5.847358 5.426777 5.161908 6.174063 5.930212 1.754095 0.000000 7.796322 2.073126 2.638507 4.215834 3.443948 2.193543 2.766796 1.089681 4.210189 3.479849 5.208293 2.661602 4.419064 4.163011 5.303605 5.661717 5.459617 3.295033 6.081510 3.840678 3.048810 2.473755 0.000000 6.627794 2.060571 3.301972 3.921886 4.459476 2.165277 2.678584 1.089253 4.126646 2.799788 5.078186 3.391246 3.993979 2.900750 5.564347 4.964796 4.126553 2.659197 5.001365 4.135963 2.377553 2.946356 1.771911 0.000000 7.258345 5.329278 5.767099 7.192755 3.062603 2.856283 2.161931 4.264511 1.096340 3.478527 2.160046 2.698823 4.048423 4.240248 2.801346 5.138801 5.290179 6.288266 5.659309 6.854566 3.066055 2.505984 4.428105 4.706674 0.000000 5.895456 5.235017 5.991144 6.899199 4.105735 2.801345 2.154115 4.221505 1.094568 2.724799 2.155285 3.361198 3.460826 2.979798 3.499772 4.237750 3.849897 5.877326 4.386623 6.896405 2.523508 3.066146 4.743402 4.342855 1.756680 0.000000 8.034379 7.229268 7.934450 9.106316 5.550409 4.738150 3.481627 5.986468 2.146228 5.070643 1.095599 5.068479 5.830938 5.201899 2.153596 6.596640 6.041400 8.024780 6.676890 8.995108 3.736961 3.839173 6.183338 6.029802 2.494240 2.409169 0.000000 7.780447 6.490465 7.407454 8.405130 5.764237 4.231626 2.785925 5.152595 2.161101 4.636579 1.097308 5.003233 5.726304 4.458595 2.162966 6.511384 5.418579 7.197405 6.363206 8.451710 2.548924 3.166473 5.369783 4.922606 3.063374 2.500249 1.754082 0.000000 4.863813 3.581075 3.661710 4.326264 2.812261 2.786230 4.060793 3.752013 4.243792 2.158040 5.770433 2.453772 1.083343 3.393607 6.647946 2.133512 3.868894 3.997372 3.370404 4.084387 4.696831 4.727351 4.460227 4.456981 4.031280 3.899056 6.120319 6.210139 0.000000 4.860473 3.827835 5.070381 5.131923 5.281012 2.731390 2.810814 3.090152 3.496086 2.162360 4.335669 4.148101 3.393071 1.083139 5.430169 3.868917 2.130049 3.900832 3.370733 5.663731 2.175251 3.738274 3.993826 2.522386 4.369464 3.106735 5.002687 3.929655 4.303056 0.000000 9.646207 7.014685 7.442154 9.113885 4.824693 4.754059 3.494671 5.710221 2.813664 5.747112 2.178325 4.645868 6.547768 6.281372 1.095522 7.672131 7.441673 8.118427 8.053681 8.686974 4.088696 3.090394 5.452860 5.990528 2.592783 3.780011 2.537629 3.079035 6.519890 6.031641 0.000000 10.092473 7.892774 8.546058 10.002209 6.337594 5.658714 4.156802 6.483942 3.518677 6.506676 2.177207 5.937829 7.491570 6.682975 1.094415 8.484890 7.771929 8.870469 8.594808 9.762038 4.315819 3.870693 6.294092 6.474568 3.780689 4.313796 2.463264 2.522293 7.681360 6.202634 1.768421 0.000000 9.503620 6.363269 6.998821 8.523755 5.193042 4.361579 2.904750 4.939181 2.900379 5.464373 2.191338 4.697940 6.554996 5.756266 1.093965 7.689200 7.012324 7.406291 7.871684 8.241885 3.114994 2.322387 4.624029 4.967629 3.231482 3.900403 3.078330 2.516102 6.713396 5.239615 1.767799 1.762959 0.000000 2.874326 5.158530 5.433071 5.077174 5.250430 4.717265 5.837926 5.550171 5.817843 3.408760 7.206183 4.827415 2.154137 3.868687 8.386765 1.082703 3.404278 4.934944 2.152808 5.348661 6.168295 6.727449 6.476329 5.926964 5.820932 5.068691 7.357215 7.440372 2.455136 4.951596 8.402888 9.318117 8.568642 0.000000 2.870516 5.332628 6.465674 5.779229 6.892753 4.684148 5.048461 5.125967 5.296017 3.410857 6.117305 5.870687 3.868553 2.152509 7.457654 3.402859 1.082798 4.857838 2.154433 6.632680 4.552615 6.072651 6.164062 4.651672 6.058041 4.486797 6.456374 5.678007 4.951665 2.453505 8.028418 8.141662 7.469804 4.298098 0.000000 5.404271 2.133234 3.237595 2.154099 5.639797 3.700316 4.800660 2.847574 5.973025 3.315140 7.138439 4.687728 3.864432 3.180231 7.898012 4.260444 3.644527 1.078660 4.149481 3.160180 4.542879 5.321426 3.735166 2.570525 6.471969 5.790807 7.924178 6.949929 4.448615 3.340121 8.271637 8.826996 7.436763 5.043509 4.101342 0.000000 7.679688 3.135630 2.101421 2.155154 5.071673 5.182348 6.659678 4.478734 7.697879 5.314725 9.115445 4.924429 5.019408 6.188089 9.522470 5.671723 6.734276 3.143901 6.490086 1.079447 7.055777 6.789058 4.710518 5.184018 7.592187 7.756659 9.837264 9.396736 4.639130 6.705788 9.421165 10.598895 9.082055 5.825077 7.573542 4.173731 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307041 0.2454424 0.1630131 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= 1.10D-06 NBF= 550 NBsUse= 548 1.00D-06 EigRej= 5.54D-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= 566 566 566 566 566 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.31740681373 -1261.31740681 1 1.256652865408e+03 -6.213918811819e+03 2.065476854559e+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 5.1115 242.56 0.0050 0.000 75 77 -0.31140 75 78 -0.23542 76 77 -0.40707 76 78 0.42260 -1261.12956290 2 Singlet-A 5.5723 222.50 0.1958 0.000 75 77 -0.20682 75 78 0.14671 76 77 0.50139 76 78 0.41057 3 Singlet-A 5.9018 210.08 0.0022 0.000 74 77 0.69218 76 79 -0.13076 4 Singlet-A 5.9132 209.67 0.0122 0.000 74 77 0.12594 75 78 0.11358 76 79 0.67255 5 Singlet-A 6.0347 205.45 0.0003 0.000 74 78 0.70240 6 Singlet-A 6.0487 204.98 0.0004 0.000 76 80 0.50235 76 81 -0.43965 76 82 0.14197 7 Singlet-A 6.2416 198.64 0.0430 0.000 73 77 -0.25609 73 79 0.54105 75 77 -0.22100 75 78 -0.12185 75 79 0.12531 76 78 -0.15238 8 Singlet-A 6.2766 197.53 0.2464 0.000 73 79 0.30750 75 77 0.43017 75 78 0.20792 76 77 -0.13420 76 78 0.30509 76 82 0.10948 9 Singlet-A 6.3413 195.52 0.0384 0.000 75 78 0.11228 76 80 0.40861 76 81 0.50661 76 83 -0.16501 10 Singlet-A 6.3726 194.56 0.2408 0.000 75 77 -0.13789 75 78 0.38600 75 79 0.46075 76 77 -0.15602 76 80 -0.12839 76 81 -0.12114 76 82 0.14665 PT34500.100S Tue Jul 27 17:53:53 2021 GINC-CIBELES2-325 PAULAPLA 27-Jul-2021 0 Electronic spectrum myclobutanil CONF34 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3174068 RMSD=1.252e-09 PG=C01 [X(C15H17Cl1N4)] 0 -3.2787444016 3.4169057606 0.4099577207 0 -0.5994144552 -2.3488951466 -0.814493727 0 -0.7489708822 -3.3199887095 0.1259231636 0 -2.7590979869 -2.6897410052 -0.6876169392 0 1.7667774866 -1.8688733641 2.1726800075 0 1.1757097394 -0.6993724243 -0.0988435789 0 2.5190696406 -0.1095908439 -0.6334982103 0 0.7009356559 -1.7822911581 -1.1237139349 0 3.1253772481 0.9869644356 0.2460929456 0 0.0799483303 0.3609233235 0.0754602044 0 4.400529899 1.6020522552 -0.348441177 0 1.4750300476 -1.3591994006 1.1807732409 0 -0.6953221272 0.4427882762 1.2327663695 0 -0.201545016 1.2332682656 -0.982399186 0 5.5781966677 0.6290005439 -0.4591563424 0 -1.7249161927 1.3762178666 1.3458294386 0 -1.2248244732 2.1704924124 -0.8873994933 0 -1.809278526 -1.982734272 -1.2803051422 0 -1.9772293706 2.2306770387 0.2814938471 0 -2.058467611 -3.4900631515 0.163359291 0 2.3316197612 0.2819576896 -1.6372946628 0 3.2184394227 -0.9420060351 -0.747174392 0 1.4271053651 -2.5929894211 -1.1771047971 0 0.628515792 -1.3103795986 -2.1027581196 0 3.3507582337 0.5803631284 1.2389879232 0 2.3846746897 1.7792838361 0.3932943689 0 4.6960856008 2.4491535089 0.2803701994 0 4.1728886708 2.0188941387 -1.3376361161 0 -0.5117835978 -0.2239625068 2.0666659069 0 0.3728248563 1.1907862146 -1.8997236622 0 5.8074887781 0.1797794952 0.5133626581 0 6.4785718704 1.1436623941 -0.8087153343 0 5.3744635629 -0.1847203606 -1.161374026 0 -2.3187404808 1.4280390906 2.2496723935 0 -1.4327918597 2.8412522661 -1.7115857494 0 -1.9392073419 -1.2163726183 -2.0281799422 0 -2.5206075831 -4.2144341416 0.8167502784 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/CONF34/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 CONF34 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 1630.5164651971 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 -0.0421689949 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.474763 0.000000 7.201818 1.360064 0.000000 6.226222 2.190093 2.258245 0.000000 7.516910 3.840897 3.553018 5.416518 0.000000 6.086443 2.526687 3.259225 4.448700 2.622387 0.000000 6.865830 3.843460 4.643648 5.875301 3.396418 1.561510 0.000000 6.724705 1.451746 2.455267 3.603537 3.465505 1.564763 2.518700 0.000000 6.851587 5.111446 5.794382 7.001216 3.703153 2.600753 1.530922 3.927221 0.000000 4.553211 2.932007 3.773429 4.236629 3.495099 1.534699 2.583277 2.533182 3.113789 0.000000 7.927176 6.389572 7.139248 8.354328 5.033888 3.969675 2.559467 5.073640 1.535519 4.515254 0.000000 6.782603 3.043667 3.146996 4.815502 1.152720 1.470505 2.437852 2.467568 3.016912 2.475236 4.434643 0.000000 4.024483 3.463231 3.922559 4.214236 3.505589 2.564854 3.757709 3.528954 3.983390 1.395387 5.460020 2.821399 0.000000 4.021951 3.608100 4.718072 4.692332 4.842737 2.532311 3.053972 3.150879 3.555034 1.399747 4.660150 3.769762 2.403255 0.000000 9.325941 6.867096 7.481302 8.976454 5.262400 4.612623 3.151852 5.481208 2.577176 5.530679 1.531661 4.845440 6.500332 5.834752 0.000000 2.730320 4.450867 4.949242 4.662237 4.837998 3.848219 4.912920 4.686105 4.988616 2.429444 6.359453 4.213005 1.394323 2.785990 7.559879 0.000000 2.730434 4.563038 5.603449 5.100566 5.884747 3.823677 4.390898 4.403282 4.648634 2.429829 5.679631 4.901559 2.785756 1.390868 6.988611 2.422452 0.000000 5.845719 1.347154 2.211330 1.324120 4.972348 3.457315 4.760423 2.523068 5.958173 3.301516 7.230545 4.151191 3.666004 3.607801 7.878466 4.264535 4.212512 0.000000 1.765668 4.906327 5.687065 5.075530 5.865193 4.320980 5.150803 5.025046 5.252111 2.787545 6.439550 5.061029 2.396821 2.396937 7.758762 1.388010 1.391419 4.496694 0.000000 7.018269 2.094588 1.321026 1.362189 4.614989 4.279791 5.745992 3.491038 6.850027 4.405751 8.240766 4.249861 4.297571 5.202959 8.699014 5.018982 5.817297 2.101976 5.722536 0.000000 6.745022 4.023599 5.056975 5.970619 4.411466 2.160085 1.093643 2.680302 2.161998 2.830157 2.772036 3.371743 4.174385 2.784027 3.471125 5.152855 4.095998 4.733213 5.103473 6.061630 0.000000 7.909012 4.069383 4.707170 6.228088 3.389979 2.156838 1.093140 2.680613 2.171674 3.496352 2.833471 2.632586 4.599495 4.059981 2.849468 5.847358 5.426777 5.161908 6.174063 5.930212 1.754095 0.000000 7.796322 2.073126 2.638507 4.215834 3.443948 2.193543 2.766796 1.089681 4.210189 3.479849 5.208293 2.661602 4.419064 4.163011 5.303605 5.661717 5.459617 3.295033 6.081510 3.840678 3.048810 2.473755 0.000000 6.627794 2.060571 3.301972 3.921886 4.459476 2.165277 2.678584 1.089253 4.126646 2.799788 5.078186 3.391246 3.993979 2.900750 5.564347 4.964796 4.126553 2.659197 5.001365 4.135963 2.377553 2.946356 1.771911 0.000000 7.258345 5.329278 5.767099 7.192755 3.062603 2.856283 2.161931 4.264511 1.096340 3.478527 2.160046 2.698823 4.048423 4.240248 2.801346 5.138801 5.290179 6.288266 5.659309 6.854566 3.066055 2.505984 4.428105 4.706674 0.000000 5.895456 5.235017 5.991144 6.899199 4.105735 2.801345 2.154115 4.221505 1.094568 2.724799 2.155285 3.361198 3.460826 2.979798 3.499772 4.237750 3.849897 5.877326 4.386623 6.896405 2.523508 3.066146 4.743402 4.342855 1.756680 0.000000 8.034379 7.229268 7.934450 9.106316 5.550409 4.738150 3.481627 5.986468 2.146228 5.070643 1.095599 5.068479 5.830938 5.201899 2.153596 6.596640 6.041400 8.024780 6.676890 8.995108 3.736961 3.839173 6.183338 6.029802 2.494240 2.409169 0.000000 7.780447 6.490465 7.407454 8.405130 5.764237 4.231626 2.785925 5.152595 2.161101 4.636579 1.097308 5.003233 5.726304 4.458595 2.162966 6.511384 5.418579 7.197405 6.363206 8.451710 2.548924 3.166473 5.369783 4.922606 3.063374 2.500249 1.754082 0.000000 4.863813 3.581075 3.661710 4.326264 2.812261 2.786230 4.060793 3.752013 4.243792 2.158040 5.770433 2.453772 1.083343 3.393607 6.647946 2.133512 3.868894 3.997372 3.370404 4.084387 4.696831 4.727351 4.460227 4.456981 4.031280 3.899056 6.120319 6.210139 0.000000 4.860473 3.827835 5.070381 5.131923 5.281012 2.731390 2.810814 3.090152 3.496086 2.162360 4.335669 4.148101 3.393071 1.083139 5.430169 3.868917 2.130049 3.900832 3.370733 5.663731 2.175251 3.738274 3.993826 2.522386 4.369464 3.106735 5.002687 3.929655 4.303056 0.000000 9.646207 7.014685 7.442154 9.113885 4.824693 4.754059 3.494671 5.710221 2.813664 5.747112 2.178325 4.645868 6.547768 6.281372 1.095522 7.672131 7.441673 8.118427 8.053681 8.686974 4.088696 3.090394 5.452860 5.990528 2.592783 3.780011 2.537629 3.079035 6.519890 6.031641 0.000000 10.092473 7.892774 8.546058 10.002209 6.337594 5.658714 4.156802 6.483942 3.518677 6.506676 2.177207 5.937829 7.491570 6.682975 1.094415 8.484890 7.771929 8.870469 8.594808 9.762038 4.315819 3.870693 6.294092 6.474568 3.780689 4.313796 2.463264 2.522293 7.681360 6.202634 1.768421 0.000000 9.503620 6.363269 6.998821 8.523755 5.193042 4.361579 2.904750 4.939181 2.900379 5.464373 2.191338 4.697940 6.554996 5.756266 1.093965 7.689200 7.012324 7.406291 7.871684 8.241885 3.114994 2.322387 4.624029 4.967629 3.231482 3.900403 3.078330 2.516102 6.713396 5.239615 1.767799 1.762959 0.000000 2.874326 5.158530 5.433071 5.077174 5.250430 4.717265 5.837926 5.550171 5.817843 3.408760 7.206183 4.827415 2.154137 3.868687 8.386765 1.082703 3.404278 4.934944 2.152808 5.348661 6.168295 6.727449 6.476329 5.926964 5.820932 5.068691 7.357215 7.440372 2.455136 4.951596 8.402888 9.318117 8.568642 0.000000 2.870516 5.332628 6.465674 5.779229 6.892753 4.684148 5.048461 5.125967 5.296017 3.410857 6.117305 5.870687 3.868553 2.152509 7.457654 3.402859 1.082798 4.857838 2.154433 6.632680 4.552615 6.072651 6.164062 4.651672 6.058041 4.486797 6.456374 5.678007 4.951665 2.453505 8.028418 8.141662 7.469804 4.298098 0.000000 5.404271 2.133234 3.237595 2.154099 5.639797 3.700316 4.800660 2.847574 5.973025 3.315140 7.138439 4.687728 3.864432 3.180231 7.898012 4.260444 3.644527 1.078660 4.149481 3.160180 4.542879 5.321426 3.735166 2.570525 6.471969 5.790807 7.924178 6.949929 4.448615 3.340121 8.271637 8.826996 7.436763 5.043509 4.101342 0.000000 7.679688 3.135630 2.101421 2.155154 5.071673 5.182348 6.659678 4.478734 7.697879 5.314725 9.115445 4.924429 5.019408 6.188089 9.522470 5.671723 6.734276 3.143901 6.490086 1.079447 7.055777 6.789058 4.710518 5.184018 7.592187 7.756659 9.837264 9.396736 4.639130 6.705788 9.421165 10.598895 9.082055 5.825077 7.573542 4.173731 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3307041 0.2454424 0.1630131 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= 1.20D-06 NBF= 941 NBsUse= 937 1.00D-06 EigRej= 9.56D-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= 1045 1045 1045 1045 1045 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -1261.32197020815 -1261.37521485367 -0.053244645518 -1261.37519049224 0.000024361425 -1261.37547493082 -0.000284438581 -1261.37550821012 -0.000033279297 -1261.37551193326 -0.000003723135 -1261.37551271474 -0.000000781482 -1261.37551276217 -0.000000047432 -1261.37551276943 -0.000000007257 -1261.37551276990 -0.000000000469 -1261.37551276960 0.000000000292 -1261.37551277 11 1.256400540466e+03 -6.214008508094e+03 2.065760769821e+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. PT28331.700S Tue Jul 27 18:23:31 2021 GINC-CIBELES2-325 PAULAPLA 27-Jul-2021 0 Single Point myclobutanilCONF34 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1261.3755128 RMSD=9.417e-09 Dipole=1.4598336,1.3533297,-2.440604 Quadrupole=-2.8323305,-5.9391983,8.7715289,2.1259614,-9.1236399,4.0786123 PG=C01 [X(C15H17Cl1N4)] 0 -3.2787444016 3.4169057606 0.4099577207 0 -0.5994144552 -2.3488951466 -0.814493727 0 -0.7489708822 -3.3199887095 0.1259231636 0 -2.7590979869 -2.6897410052 -0.6876169392 0 1.7667774866 -1.8688733641 2.1726800075 0 1.1757097394 -0.6993724243 -0.0988435789 0 2.5190696406 -0.1095908439 -0.6334982103 0 0.7009356559 -1.7822911581 -1.1237139349 0 3.1253772481 0.9869644356 0.2460929456 0 0.0799483303 0.3609233235 0.0754602044 0 4.400529899 1.6020522552 -0.348441177 0 1.4750300476 -1.3591994006 1.1807732409 0 -0.6953221272 0.4427882762 1.2327663695 0 -0.201545016 1.2332682656 -0.982399186 0 5.5781966677 0.6290005439 -0.4591563424 0 -1.7249161927 1.3762178666 1.3458294386 0 -1.2248244732 2.1704924124 -0.8873994933 0 -1.809278526 -1.982734272 -1.2803051422 0 -1.9772293706 2.2306770387 0.2814938471 0 -2.058467611 -3.4900631515 0.163359291 0 2.3316197612 0.2819576896 -1.6372946628 0 3.2184394227 -0.9420060351 -0.747174392 0 1.4271053651 -2.5929894211 -1.1771047971 0 0.628515792 -1.3103795986 -2.1027581196 0 3.3507582337 0.5803631284 1.2389879232 0 2.3846746897 1.7792838361 0.3932943689 0 4.6960856008 2.4491535089 0.2803701994 0 4.1728886708 2.0188941387 -1.3376361161 0 -0.5117835978 -0.2239625068 2.0666659069 0 0.3728248563 1.1907862146 -1.8997236622 0 5.8074887781 0.1797794952 0.5133626581 0 6.4785718704 1.1436623941 -0.8087153343 0 5.3744635629 -0.1847203606 -1.161374026 0 -2.3187404808 1.4280390906 2.2496723935 0 -1.4327918597 2.8412522661 -1.7115857494 0 -1.9392073419 -1.2163726183 -2.0281799422 0 -2.5206075831 -4.2144341416 0.8167502784