Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization penconazole CONF18 octanol EM64L-G16RevC.01 27-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 33 33 74 74 502 (5D, 7F) 6-311+G(d,p) 93 93 C1[X(C13H15Cl2N3)] C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 269.06519999999983 0 1 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2589414/Gau-26704.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2589414/" chk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF18/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization penconazole CONF18 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7332 1.7288 1.3335 1.443 1.3351 1.3085 1.3115 1.3476 1.5362 1.5351 1.509 1.0914 1.5281 1.0934 1.0941 1.0906 1.0893 1.3934 1.3947 1.5221 1.0927 1.0939 1.3883 1.3833 1.0827 1.0914 1.0909 1.0919 1.3824 1.0812 1.3851 1.0813 1.0792 1.0791 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.3096 109.7942 128.7848 102.7318 102.5161 109.7629 112.7382 108.3766 109.6288 107.4552 108.7267 113.9558 109.1367 109.6416 108.6181 109.1525 106.03 112.8346 107.8933 107.5365 110.3347 110.6809 107.3492 123.4831 119.942 116.5345 113.6487 108.1221 110.5643 108.8461 109.7242 105.5929 120.8307 116.8069 122.3622 122.6035 119.3417 118.0549 112.5679 111.0413 111.1107 106.9107 107.4601 107.4963 118.8314 120.4025 120.7659 118.7395 120.3218 120.9386 110.1244 123.0783 126.7907 119.2632 119.8133 120.9234 114.8304 121.9092 123.2598 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 -176.9949 -0.5122 82.3854 -155.4626 -39.9539 -93.3678 28.7842 144.293 0.5827 179.707 176.7271 -4.1486 0.2918 -179.4549 -0.3705 -179.4542 0.0424 179.7853 78.285 -160.1167 -44.3825 -159.1942 -37.5959 78.1383 -38.7939 82.8044 -161.4614 -172.7572 66.4737 -52.1996 62.8966 -57.8725 -176.5458 -55.1028 -175.8719 65.4548 137.476 -44.9173 -99.928 77.6787 17.2769 -165.1165 71.1234 -167.9218 -52.7799 -50.7615 70.1932 -174.6649 -165.9418 -44.9871 70.1548 -1.2425 178.58 -178.9245 0.898 -178.4289 1.6099 -0.66 179.3788 -61.6071 178.5658 58.9739 177.8449 58.0178 -61.5742 62.7509 -57.0762 -176.6682 179.2719 -0.5509 -0.5573 179.6199 0.0868 -179.8082 -179.9515 0.1535 -179.9791 -0.0639 -0.157 179.7582 -179.794 0.2913 0.1003 -179.8144 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 520 A 502 A 802 520 1578.4454203762 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 1.07D-06 NBF= 502 NBsUse= 500 1.00D-06 EigRej= 6.92D-07 NBFU= 500 Berny optimization. local minimum Step number 27 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00137 0.00212 0.00328 0.00466 0.00607 0.00701 0.01361 0.01672 0.02123 0.02269 0.02279 0.02301 0.02304 0.02316 0.02373 0.02542 0.02648 0.02676 0.03461 0.03905 0.04498 0.04726 0.04847 0.05007 0.05270 0.05470 0.05525 0.05558 0.05630 0.06036 0.07426 0.08691 0.09115 0.09764 0.12566 0.12712 0.13174 0.15673 0.15858 0.15927 0.15958 0.16007 0.16020 0.16061 0.16240 0.17791 0.19030 0.21054 0.22333 0.22935 0.23648 0.24529 0.24944 0.25000 0.25671 0.26179 0.27037 0.27516 0.28207 0.29935 0.30891 0.32157 0.32525 0.33110 0.33983 0.34432 0.34463 0.34514 0.34593 0.34605 0.34712 0.34771 0.34887 0.35120 0.35697 0.35861 0.35871 0.36099 0.36131 0.37966 0.39537 0.41378 0.43909 0.46177 0.47829 0.48328 0.48849 0.50565 0.50720 0.54367 0.58058 0.59398 0.65657 -2.73459270e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34407 3.33269 2.56703 2.75842 2.53959 2.49886 2.50784 2.57122 2.91977 2.91192 2.86998 2.05750 2.90451 2.07057 2.07044 2.06112 2.05836 2.64454 2.65009 2.89330 2.07064 2.07007 2.63501 2.62499 2.04813 2.06734 2.06778 2.07030 2.62114 2.04388 2.62743 2.04554 2.03844 2.03990 2.11317 1.91164 2.25453 1.79458 1.79497 1.94452 1.93986 1.88850 1.93604 1.86069 1.89108 2.01383 1.87497 1.90552 1.89815 1.90659 1.85843 1.95116 1.87304 1.87263 1.94637 1.92884 1.88870 2.15983 2.09329 2.03004 1.99300 1.87502 1.92506 1.90485 1.91310 1.84664 2.11422 2.02763 2.14133 2.14179 2.07503 2.06635 1.95528 1.93455 1.93777 1.87356 1.87864 1.88084 2.06674 2.10511 2.11132 2.06804 2.10771 2.10743 1.92402 2.14322 2.21594 2.07759 2.08718 2.11842 1.99951 2.12746 2.15621 -3.06508 -0.00932 1.28994 -2.85383 -0.82744 -1.74725 0.39217 2.41856 0.01098 -3.12916 3.05772 -0.08242 0.00488 -3.13270 -0.00740 3.13267 0.00141 3.13892 1.08448 -3.07875 -1.07012 -3.02986 -0.90990 1.09873 -0.95552 1.16444 -3.11012 -3.09406 1.09213 -1.00953 1.01812 -1.07887 3.10266 -1.03722 -3.13422 1.04731 2.03646 -1.11426 -2.07308 1.05938 -0.03633 3.09613 1.01234 3.12739 -1.15101 -1.09507 1.01998 3.02477 -3.11682 -1.00177 1.00302 -0.01474 3.13112 3.13567 -0.00165 -3.13091 0.00724 0.00222 3.14037 -1.16092 3.02995 0.94008 3.02381 0.93149 -1.15837 1.00883 -1.08348 3.10983 -3.13880 0.00609 -0.00128 -3.13957 0.00017 3.13984 -3.13800 0.00168 -3.13832 0.00383 -0.00004 -3.14107 3.13885 -0.00330 -0.00082 3.14021 0.00000 0.00000 -0.00001 0.00001 -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 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00004 -0.00002 0.00001 -0.00002 -0.00001 0.00001 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00003 0.00001 0.00001 -0.00000 0.00002 -0.00001 -0.00000 0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00007 -0.00003 0.00007 0.00006 0.00006 0.00020 0.00018 0.00018 0.00007 -0.00002 -0.00005 -0.00013 -0.00001 0.00004 -0.00007 0.00002 0.00005 0.00000 0.00006 0.00009 0.00007 0.00005 0.00007 0.00006 0.00006 0.00008 0.00006 -0.00014 -0.00011 -0.00012 -0.00013 -0.00009 -0.00010 -0.00012 -0.00008 -0.00010 -0.00015 -0.00016 -0.00014 -0.00014 -0.00016 -0.00016 0.00020 0.00018 0.00017 0.00018 0.00016 0.00015 0.00019 0.00017 0.00016 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00003 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00002 0.00001 0.00001 -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 -0.00001 -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 -0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00003 -0.00000 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 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 0.00003 -0.00000 0.00000 0.00003 0.00002 0.00004 0.00007 0.00006 -0.00001 -0.00001 -0.00004 -0.00004 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00013 0.00011 0.00010 0.00011 0.00009 0.00008 0.00013 0.00011 0.00010 0.00001 0.00002 0.00004 0.00005 0.00002 0.00003 0.00006 0.00005 0.00006 0.00005 0.00005 0.00005 0.00006 0.00005 0.00006 0.00004 0.00002 0.00003 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00002 0.00002 0.00002 -0.00003 0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00006 -0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00002 0.00001 -0.00000 0.00001 -0.00002 -0.00001 -0.00004 -0.00001 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 0.00002 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00010 -0.00004 0.00008 0.00009 0.00008 0.00024 0.00025 0.00024 0.00006 -0.00002 -0.00009 -0.00017 0.00000 0.00002 -0.00006 0.00003 0.00003 0.00001 0.00006 0.00008 0.00008 0.00006 0.00009 0.00008 0.00005 0.00008 0.00007 -0.00001 0.00001 -0.00002 -0.00002 -0.00000 -0.00003 0.00001 0.00003 0.00000 -0.00015 -0.00014 -0.00009 -0.00009 -0.00014 -0.00013 0.00026 0.00023 0.00023 0.00023 0.00021 0.00020 0.00025 0.00022 0.00022 0.00003 0.00002 0.00002 0.00001 -0.00002 -0.00004 -0.00001 -0.00004 -0.00002 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00002 0.00003 0.00004 -0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00001 0.00002 0.00003 3.34409 3.33271 2.56700 2.75845 2.53960 2.49886 2.50783 2.57122 2.91977 2.91190 2.86997 2.05750 2.90451 2.07057 2.07045 2.06111 2.05836 2.64455 2.65008 2.89330 2.07064 2.07007 2.63501 2.62500 2.04814 2.06734 2.06778 2.07029 2.62115 2.04387 2.62742 2.04554 2.03844 2.03990 2.11317 1.91164 2.25452 1.79458 1.79496 1.94459 1.93983 1.88850 1.93602 1.86067 1.89107 2.01385 1.87497 1.90551 1.89816 1.90657 1.85842 1.95112 1.87303 1.87263 1.94641 1.92885 1.88869 2.15983 2.09329 2.03004 1.99300 1.87502 1.92507 1.90483 1.91311 1.84663 2.11422 2.02762 2.14134 2.14179 2.07504 2.06635 1.95529 1.93454 1.93776 1.87355 1.87865 1.88083 2.06672 2.10513 2.11133 2.06804 2.10771 2.10743 1.92403 2.14321 2.21595 2.07758 2.08717 2.11843 1.99951 2.12746 2.15621 -3.06498 -0.00935 1.29002 -2.85374 -0.82736 -1.74701 0.39242 2.41880 0.01104 -3.12918 3.05763 -0.08258 0.00488 -3.13267 -0.00745 3.13270 0.00145 3.13893 1.08453 -3.07866 -1.07004 -3.02980 -0.90981 1.09881 -0.95548 1.16451 -3.11005 -3.09408 1.09213 -1.00955 1.01811 -1.07887 3.10263 -1.03721 -3.13419 1.04732 2.03631 -1.11440 -2.07318 1.05930 -0.03647 3.09601 1.01260 3.12762 -1.15078 -1.09483 1.02019 3.02497 -3.11657 -1.00155 1.00324 -0.01471 3.13114 3.13569 -0.00164 -3.13093 0.00720 0.00221 3.14034 -1.16094 3.02994 0.94008 3.02381 0.93151 -1.15835 1.00885 -1.08345 3.10987 -3.13881 0.00609 -0.00128 -3.13956 0.00017 3.13982 -3.13798 0.00168 -3.13831 0.00382 -0.00004 -3.14110 3.13885 -0.00329 -0.00081 3.14024 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000811 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.193026e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7696 1.7636 1.3584 1.4597 1.3439 1.3223 1.3271 1.3606 1.5451 1.5409 1.5187 1.0888 1.537 1.0957 1.0956 1.0907 1.0892 1.3994 1.4024 1.5311 1.0957 1.0954 1.3944 1.3891 1.0838 1.094 1.0942 1.0956 1.3871 1.0816 1.3904 1.0825 1.0787 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.076 109.5289 129.1752 102.8216 102.8441 111.413 111.1455 108.2028 110.9266 106.6097 108.3507 115.384 107.4276 109.178 108.7561 109.2398 106.4799 111.7933 107.3174 107.2938 111.519 110.5141 108.2145 123.749 119.9364 116.3126 114.1903 107.4308 110.2977 109.1399 109.6125 105.8047 121.136 116.1744 122.6892 122.7157 118.8907 118.3933 112.0293 110.8413 111.026 107.3472 107.638 107.7639 118.4157 120.6142 120.9699 118.49 120.7629 120.747 110.2384 122.7973 126.9642 119.037 119.5867 121.3763 114.5635 121.8944 123.5416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 -175.6163 -0.5338 73.9081 -163.5124 -47.4087 -100.1099 22.4696 138.5733 0.629 -179.2876 175.1945 -4.7221 0.2796 -179.4904 -0.4238 179.4885 0.0809 179.8466 62.136 -176.3994 -61.3133 -173.5983 -52.1337 62.9524 -54.7474 66.7173 -178.1967 -177.2768 62.5743 -57.8419 58.3342 -61.8147 177.7692 -59.4285 -179.5774 60.0065 116.6803 -63.8425 -118.779 60.6983 -2.0818 177.3954 58.0027 179.186 -65.948 -62.7426 58.4407 173.3067 -178.5806 -57.3973 57.4687 -0.8445 179.3998 179.6609 -0.0948 -179.3878 0.4151 0.1273 179.9302 -66.516 173.6032 53.8626 173.2515 53.3707 -66.3699 57.8017 -62.0791 178.1803 -179.8402 0.3489 -0.0732 -179.8841 0.0096 179.8998 -179.7942 0.096 -179.8124 0.2195 -0.0022 -179.9703 179.843 -0.1891 -0.0472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0387853215 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.340455 0.000000 3.487004 6.627793 0.000000 3.501215 7.532308 1.333527 0.000000 3.932266 6.622082 2.169709 2.238115 0.000000 3.122761 6.037947 2.481518 3.214756 4.386423 0.000000 4.421705 6.775651 3.809089 4.517641 5.844172 1.536221 0.000000 3.890063 6.683060 1.443009 2.420855 3.575636 1.535061 2.512197 0.000000 2.724154 4.529808 2.972631 3.885791 4.315820 1.508962 2.535533 2.487895 0.000000 5.159477 8.230704 4.454972 4.814003 6.568304 2.569330 1.528118 3.221407 3.876551 0.000000 1.733201 3.976768 3.385932 4.018394 4.097095 2.557052 3.745725 3.438518 1.393406 4.917883 0.000000 3.990398 3.978164 3.839397 4.970219 5.075979 2.514602 2.979390 3.195004 1.394749 4.496269 2.371355 0.000000 4.920153 8.583402 5.102264 5.160487 7.036005 3.206161 2.553047 4.145187 4.374694 1.522127 5.075132 5.242909 0.000000 2.664933 2.689990 4.463938 5.156009 4.711779 3.837342 4.885136 4.620078 2.437223 6.169787 1.388342 2.760716 6.336718 0.000000 4.495831 2.699631 4.817403 5.934348 5.591870 3.805885 4.314325 4.434439 2.436779 5.831504 2.763804 1.383274 6.472153 2.407753 0.000000 3.746503 6.024436 1.335119 2.183275 1.311545 3.394627 4.774096 2.505681 3.315399 5.642058 3.443790 3.932383 6.301835 4.162402 4.576267 0.000000 3.956321 1.728775 5.067599 6.000053 5.419429 4.309214 5.098676 5.012249 2.801052 6.541061 2.385267 2.382082 6.931123 1.382383 1.385065 4.666590 0.000000 3.737996 7.479383 2.063891 1.308518 1.347580 4.223221 5.642670 3.452128 4.530701 6.075939 4.349835 5.544972 6.370860 5.238089 6.276017 2.074166 6.130304 0.000000 2.572158 6.496916 2.671426 2.939207 4.415723 1.091402 2.146692 2.133696 2.127346 2.649921 2.651751 3.387382 2.770952 4.032626 4.555185 3.692677 4.795513 3.975155 0.000000 4.492781 6.399050 4.613602 5.320962 6.504292 2.157935 1.093366 3.433147 2.620253 2.144161 3.692951 2.902371 2.716413 4.670237 4.063707 5.451089 4.806497 6.367613 2.623668 0.000000 5.210519 6.872264 4.033015 4.940942 6.070793 2.164952 1.094115 2.625288 2.931796 2.151581 4.291939 2.920159 3.470792 5.294058 4.237941 4.878818 5.255973 6.027515 3.035164 1.747345 0.000000 4.635646 6.483230 2.058837 3.260807 3.907935 2.170123 2.806697 1.090623 2.716789 3.729599 3.823875 2.922306 4.877669 4.796050 4.097168 2.664974 4.892669 4.097800 3.045942 3.670374 2.487969 0.000000 4.601118 7.754860 2.053346 2.575861 4.173479 2.173523 2.696746 1.089342 3.440806 2.871123 4.392452 4.149210 3.860997 5.641764 5.446806 3.273684 6.070117 3.775798 2.508142 3.754885 2.798780 1.756323 0.000000 6.177424 8.825705 5.382791 5.819779 7.529547 3.479880 2.137266 4.054273 4.661484 1.092708 5.793742 5.036448 2.141360 6.966100 6.338002 6.533854 7.184278 7.088380 3.702709 2.517586 2.363848 4.354778 3.652152 0.000000 5.374272 8.734370 4.050400 4.285426 6.177892 2.777101 2.169352 2.898551 4.246704 1.093899 5.273231 4.937004 2.153456 6.586977 6.313297 5.318921 7.015026 5.587120 2.817112 3.057754 2.560738 3.468278 2.214345 1.741616 0.000000 4.864915 4.819551 4.122175 5.320237 5.605595 2.703218 2.698911 3.181639 2.144183 4.191580 3.359920 1.082705 5.188071 3.843234 2.120015 4.355555 3.354750 6.030457 3.730467 2.727643 2.266129 2.666303 3.976078 4.542465 4.614331 0.000000 4.064490 8.252328 4.578757 4.453617 6.336692 2.949722 2.855903 3.892094 4.064686 2.187051 4.521188 5.157865 1.091420 5.823073 6.335699 5.752572 6.603095 5.590197 2.184452 3.081550 3.884586 4.787242 3.705645 3.070903 2.542172 5.304668 0.000000 5.808575 9.671641 5.834767 5.736831 7.762372 4.178945 3.497189 4.917342 5.428368 2.167804 6.110664 6.297537 1.090924 7.392865 7.548348 7.098275 8.016860 6.970990 3.696056 3.725022 4.292878 5.665116 4.434325 2.475693 2.483825 6.182311 1.753280 0.000000 5.102763 8.349614 5.790890 5.952865 7.666045 3.616450 2.814232 4.806992 4.495388 2.169445 5.128835 5.242293 1.091948 6.257564 6.351676 6.891194 6.782882 7.101069 3.258845 2.530954 3.731303 5.448365 4.698484 2.499955 3.067851 5.222898 1.760316 1.760324 0.000000 2.785771 2.840177 5.104794 5.603940 4.990681 4.704365 5.818313 5.460199 3.411671 7.011089 2.148419 3.841873 7.014549 1.081177 3.389729 4.708224 2.146858 5.497789 4.716013 5.584199 6.307913 5.725785 6.453374 7.854861 7.410920 4.924409 6.391732 8.037580 6.915936 0.000000 5.577041 2.858394 5.647578 6.838715 6.407507 4.657566 4.948494 5.177973 3.410416 6.473476 3.845012 2.143070 7.229885 3.390527 1.081252 5.348569 2.151140 7.176607 5.497330 4.662209 4.674367 4.659327 6.146824 6.840754 6.972397 2.438468 7.206523 8.289365 7.065530 4.287791 0.000000 4.246641 5.409875 2.126005 3.210171 2.140110 3.640554 4.884259 2.837536 3.254614 5.956342 3.501355 3.480567 6.757988 3.964528 3.941370 1.079168 4.155845 3.132628 4.185809 5.477579 4.805561 2.592864 3.730824 6.748824 5.735322 3.858756 6.323766 7.623166 7.250403 4.610488 4.575203 0.000000 4.244077 8.261681 3.104020 2.090299 2.139024 5.130307 6.529057 4.437900 5.469867 6.821298 5.145757 6.550781 6.953901 5.988765 7.244889 3.115871 6.984736 1.079087 4.724036 7.236676 6.987552 5.141259 4.636892 7.854284 6.292950 7.073334 6.091013 7.457808 7.708144 6.097272 8.171583 4.145454 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4304456 0.2542619 0.2007360 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.398081 0.000000 4.102934 6.633857 0.000000 3.938950 7.358217 1.358414 0.000000 4.860111 6.564858 2.191148 2.257381 0.000000 3.168276 6.092218 2.485013 3.153891 4.419011 0.000000 4.203510 6.798875 3.848010 4.538385 5.893207 1.545078 0.000000 4.242949 6.772902 1.459696 2.454183 3.614541 1.540924 2.549540 0.000000 2.766029 4.574131 2.953445 3.742124 4.303535 1.518727 2.527207 2.520460 0.000000 5.128054 8.320855 4.453664 4.903158 6.621765 2.604938 1.537002 3.126958 3.926383 0.000000 1.769608 4.013941 3.643830 4.066408 4.470061 2.574188 3.616512 3.625048 1.399431 4.927445 0.000000 4.037703 4.016895 3.571398 4.651989 4.712275 2.529603 3.116926 3.082753 1.402369 4.592577 2.380104 0.000000 4.810536 8.911497 4.787227 4.810820 6.830502 3.134244 2.575874 3.766272 4.486769 1.531069 5.150660 5.481778 0.000000 2.693082 2.721905 4.660664 5.139767 5.014715 3.861738 4.787286 4.784913 2.451630 6.195044 1.394385 2.775398 6.499301 0.000000 4.542844 2.732163 4.599233 5.618605 5.232922 3.827308 4.411110 4.376489 2.449875 5.922949 2.774779 1.389087 6.764864 2.421826 0.000000 4.648443 6.121916 1.343895 2.207226 1.327092 3.457504 4.831520 2.532810 3.387996 5.635309 3.916795 3.633912 6.081691 4.579423 4.332479 0.000000 3.990316 1.763585 5.045655 5.808176 5.356361 4.328689 5.088777 5.067368 2.810558 6.596683 2.389339 2.388563 7.183360 1.387050 1.390374 4.744436 0.000000 4.407540 7.274348 2.095499 1.322340 1.360630 4.199850 5.675641 3.496507 4.413117 6.181157 4.495675 5.172661 6.107707 5.295622 5.887848 2.101259 5.924414 0.000000 2.563549 6.540127 2.686768 2.853006 4.484413 1.088780 2.150283 2.125804 2.129123 2.795068 2.642483 3.407999 2.742628 4.034514 4.577441 3.791808 4.804383 3.958057 0.000000 3.952015 6.543427 4.622924 5.207605 6.529849 2.145204 1.095701 3.475267 2.672662 2.155445 3.454644 3.320251 2.834342 4.525635 4.418550 5.542590 4.908506 6.290002 2.491346 0.000000 4.983582 6.668614 4.154034 5.089779 6.143216 2.167922 1.095632 2.791511 2.785799 2.161622 4.051808 2.846810 3.505273 5.034008 4.104767 4.946402 5.033671 6.143846 3.052988 1.755584 0.000000 5.027197 6.653835 2.065948 3.307420 3.932945 2.190216 2.833655 1.090696 2.801726 3.526013 4.074161 2.833727 4.490458 5.044648 4.085671 2.664378 5.026322 4.146072 3.050890 3.798977 2.634232 0.000000 4.849459 7.842413 2.064569 2.640279 4.202155 2.176524 2.780558 1.089237 3.467240 2.772665 4.518081 4.097451 3.283743 5.762295 5.428126 3.274357 6.121163 3.836146 2.460747 3.786437 3.127042 1.765999 0.000000 5.937059 8.819713 5.481099 5.992371 7.650910 3.514038 2.138224 4.099078 4.662278 1.095737 5.666326 5.158809 2.155210 6.848369 6.423020 6.608904 7.155268 7.262248 3.777454 2.439568 2.440058 4.323474 3.772273 0.000000 5.731911 8.765754 4.190598 4.697994 6.376793 2.913445 2.174966 2.856073 4.318697 1.095433 5.447114 4.856144 2.161032 6.717663 6.234725 5.364510 7.030837 5.971774 3.213871 3.065808 2.484361 3.132565 2.234915 1.747696 0.000000 4.909778 4.861852 3.675404 4.905460 5.028114 2.708923 2.972081 2.921658 2.147088 4.319609 3.367290 1.083824 5.444850 3.859135 2.129802 3.793565 3.365345 5.524654 3.752932 3.406389 2.370854 2.337546 3.830382 4.797047 4.414441 0.000000 4.324988 8.751647 4.088889 3.889561 6.016949 2.897239 2.910693 3.332002 4.282721 2.190318 4.840112 5.408523 1.093992 6.229686 6.684056 5.413315 7.013212 5.173698 2.258023 3.306337 3.891464 4.234739 2.810113 3.078654 2.511957 5.466099 0.000000 5.825245 9.998711 5.609388 5.550523 7.651387 4.165666 3.516335 4.598754 5.559110 2.175685 6.241085 6.506451 1.094225 7.592499 7.811349 6.932397 8.269543 6.858239 3.785153 3.791661 4.320687 5.273630 3.927822 2.459859 2.521418 6.382945 1.762948 0.000000 4.455273 8.670758 5.339180 5.323670 7.280296 3.402282 2.800559 4.386025 4.508672 2.179005 4.948526 5.572542 1.095554 6.230758 6.741593 6.575759 7.005558 6.556436 2.898405 2.620760 3.797946 5.125564 4.113491 2.546104 3.077721 5.689991 1.767305 1.768913 0.000000 2.803911 2.866265 5.417444 5.691768 5.516529 4.729590 5.674694 5.678770 3.426589 7.016887 2.156421 3.856956 7.148219 1.081573 3.403896 5.304909 2.153525 5.715511 4.713949 5.320658 6.017327 6.031688 6.612305 7.676580 7.592193 4.940705 6.828951 8.228419 6.779246 0.000000 5.625162 2.878470 5.327235 6.448866 5.867910 4.683492 5.108772 5.064560 3.427242 6.590866 3.857229 2.153934 7.577097 3.402715 1.082454 4.926088 2.154929 6.668205 5.528245 5.161666 4.601024 4.569278 6.094226 6.997584 6.826397 2.458239 7.557333 8.588636 7.601166 4.299130 0.000000 5.203454 5.708614 2.130750 3.233900 2.155541 3.750480 4.956133 2.860342 3.450806 5.897399 4.128445 3.260889 6.575775 4.591900 3.813343 1.078695 4.434199 3.159035 4.332782 5.666119 4.838172 2.573036 3.710414 6.771675 5.609935 3.277188 6.046512 7.446041 7.062422 5.414450 4.210007 0.000000 4.808200 7.946976 3.136302 2.102906 2.153989 5.084242 6.549411 4.482091 5.304683 6.962469 5.196301 6.149454 6.695022 5.939929 6.800515 3.143856 6.688871 1.079469 4.675799 7.103575 7.103867 5.194625 4.708601 8.055449 6.779918 6.564300 5.686408 7.382390 7.098245 6.197445 7.610201 4.173212 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4251010 0.2403134 0.2022279 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1558.9729451827 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0378515733 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1564.3762739183 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0384482316 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1561.7595300668 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0381664366 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1561.8748628562 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0381453841 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1561.5857616180 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0380771685 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1560.4869209234 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0379600291 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1555.9215816949 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0376311327 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1558.8122395207 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0378102996 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1585.5021580663 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0405930066 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1556.3294120427 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0376890265 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1560.3332807833 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0381608189 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1557.9050928014 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0378596299 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1559.3517496014 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0379322875 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1557.7281366144 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0377755842 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1558.0923483154 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0377974418 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1557.6828065590 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0377708860 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1557.3799292699 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0377546052 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1557.3188856902 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0377493173 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1557.3220583816 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0377531934 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1558.2620683536 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0378518769 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1557.9487901172 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0378107716 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1558.2435366908 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0378315757 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1558.1371393772 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0378223765 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1558.0914184995 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0378174550 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1558.0841622785 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0378183485 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1558.0629443801 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0378174156 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 2.43D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 8.75D-07 NBFU= 499 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1588.86860927302 -1589.06003165760 -0.191422384583 -1589.32474318911 -0.264711531506 -1589.33501275566 -0.010269566553 -1589.34636433250 -0.011351576840 -1589.34667831712 -0.000313984620 -1589.34672206382 -0.000043746700 -1589.34672510905 -0.000003045232 -1589.34672534281 -0.000000233758 -1589.34672536862 -0.000000025806 -1589.34672537144 -0.000000002822 -1589.34672537184 -0.000000000400 -1589.34672537183 0.000000000012 -1589.34672537190 -0.000000000077 -1589.34672537201 -0.000000000111 -1589.34672537 15 1.584741200713e+03 -6.897643381885e+03 2.145154776147e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 5.41179734e-01 -2.10292202e+00 -1.39197461e+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 17 17 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005807784 -0.006263011 0.012594926 0.015474224 0.001975674 0.000730838 0.001364658 0.007713143 -0.008944911 -0.016702366 0.000371005 0.008921007 0.010165230 -0.011469006 0.003433662 -0.001040242 0.000341154 0.002957468 -0.000516627 0.002764099 -0.002240214 -0.005282627 0.004384951 -0.007016588 -0.001860929 0.001112810 -0.000806101 -0.002555752 0.000080528 -0.001872761 0.003280460 0.003310182 -0.005196280 -0.001081596 0.001984379 -0.004712672 -0.001600985 0.000198549 0.003535216 0.003092048 -0.001303692 0.004196479 0.001101434 0.002183555 -0.004474640 0.010070109 0.006259801 -0.012435626 -0.007833188 -0.001355102 -0.000162045 -0.001797963 -0.013558631 0.011875472 0.000386887 -0.000093633 -0.001135826 0.000755940 0.000641171 0.000822697 0.000579380 -0.000499543 -0.000952893 0.001401726 0.000098315 -0.000219761 -0.000490926 -0.000499591 0.000840708 -0.000786623 0.001617888 -0.001111307 -0.000141735 -0.001387014 -0.000146466 -0.000686834 -0.000159077 -0.000337787 0.001055661 -0.001586644 0.000661109 -0.002467573 0.000208967 0.000209909 0.001179511 0.002056513 0.000358181 0.000316087 -0.000168293 0.000360643 0.001077782 0.000377931 -0.000552677 -0.000400671 0.000845782 0.000344022 -0.000246716 -0.000183161 0.000476220 0.016702366 0.004739093 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1589.35034898806 -1589.35034949759 -0.000000509525 -1589.35034949939 -0.000000001809 -1589.35034950354 -0.000000004142 -1589.35034950387 -0.000000000329 -1589.35034950391 -0.000000000047 -1589.35034950391 0.000000000006 -1589.35034950399 -0.000000000080 -1589.35034950 8 1.584186774696e+03 -6.856435740288e+03 2.124879366200e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT144786.400S Tue Jul 27 23:34:14 2021 8.22878144e-01 -1.72506182e+00 -1.77355096e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1589.3503495 3.557E-9 4.599E-6 -1.3342545,-8.7186765,10.0529311,-1.8006497,3.3442361,-2.0949212 C01 [X(C13H15Cl2N3)] -1.059896 1.6004687 -1.7645311 0.000000120 -0.000006597 0.000003094 0.000002126 -0.000004726 0.000002430 -0.000003658 -0.000013661 0.000002939 0.000003632 0.000002599 -0.000015133 -0.000007572 -0.000001501 -0.000012847 -0.000003342 -0.000002325 -0.000006047 0.000005320 0.000003758 0.000009196 -0.000001541 0.000014815 0.000001245 -0.000002803 -0.000001282 -0.000008302 0.000003463 0.000001472 0.000000754 0.000000965 -0.000003913 -0.000000047 -0.000001936 -0.000001093 0.000008556 0.000001936 0.000002608 0.000003242 0.000002876 -0.000005383 0.000008074 0.000003782 0.000000805 0.000002238 0.000002868 0.000002247 0.000007984 -0.000003418 -0.000002703 -0.000000259 -0.000001762 0.000003711 -0.000007955 0.000000858 -0.000002063 -0.000000738 0.000003309 0.000000107 0.000003933 -0.000000378 0.000004864 0.000003482 -0.000000426 0.000001589 -0.000000241 -0.000000092 0.000003750 -0.000003634 0.000001868 0.000003165 0.000005277 0.000000355 0.000005267 0.000000157 -0.000000430 0.000001666 -0.000001372 -0.000002298 0.000000781 0.000000202 0.000001358 0.000001181 0.000002398 0.000001074 -0.000000333 0.000002382 -0.000000322 -0.000007512 0.000000788 0.000001300 -0.000000165 0.000002922 -0.000003023 0.000002161 -0.000006173 -0.000004211 -0.000003287 -0.000008545 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-327 PAULAPLA Optimization penconazole CONF18 octanol EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization penconazole CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF18/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7696 1.7636 1.3584 1.4597 1.3439 1.3223 1.3271 1.3606 1.5451 1.5409 1.5187 1.0888 1.537 1.0957 1.0956 1.0907 1.0892 1.3994 1.4024 1.5311 1.0957 1.0954 1.3944 1.3891 1.0838 1.094 1.0942 1.0956 1.3871 1.0816 1.3904 1.0825 1.0787 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.076 109.5289 129.1752 102.8216 102.8441 111.413 111.1455 108.2028 110.9266 106.6097 108.3507 115.384 107.4276 109.178 108.7561 109.2398 106.4799 111.7933 107.3174 107.2938 111.519 110.5141 108.2145 123.749 119.9364 116.3126 114.1903 107.4308 110.2977 109.1399 109.6125 105.8047 121.136 116.1744 122.6892 122.7157 118.8907 118.3933 112.0293 110.8413 111.026 107.3472 107.638 107.7639 118.4157 120.6142 120.9699 118.49 120.7629 120.747 110.2384 122.7973 126.9642 119.037 119.5867 121.3763 114.5635 121.8944 123.5416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 14 -175.6163 -0.5338 73.9081 -163.5124 -47.4087 -100.1099 22.4696 138.5733 0.629 -179.2876 175.1945 -4.7221 0.2796 -179.4904 -0.4238 179.4885 0.0809 179.8466 62.136 -176.3994 -61.3133 -173.5983 -52.1337 62.9524 -54.7474 66.7173 -178.1967 -177.2768 62.5743 -57.8419 58.3342 -61.8147 177.7692 -59.4285 -179.5774 60.0065 116.6803 -63.8425 -118.779 60.6983 -2.0818 177.3954 58.0027 179.186 -65.948 -62.7426 58.4407 173.3067 -178.5806 -57.3973 57.4687 -0.8445 179.3998 179.6609 -0.0948 -179.3878 0.4151 0.1273 179.9302 -66.516 173.6032 53.8626 173.2515 53.3707 -66.3699 57.8017 -62.0791 178.1803 -179.8402 0.3489 -0.0732 -179.8841 0.0096 179.8998 -179.7942 0.096 -179.8124 0.2195 -0.0022 -179.9703 179.843 -0.1891 -0.0472 179.9207 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00116 0.00196 0.00237 0.00401 0.00494 0.00657 0.00872 0.01470 0.01681 0.01751 0.02145 0.02234 0.02349 0.02499 0.02706 0.02891 0.03090 0.03486 0.03685 0.03737 0.03862 0.04027 0.04329 0.04510 0.04564 0.04689 0.05036 0.05167 0.05452 0.05786 0.07141 0.07330 0.07564 0.08314 0.10434 0.10961 0.11454 0.11728 0.12030 0.12058 0.12105 0.12390 0.12704 0.14081 0.14979 0.15384 0.15747 0.17141 0.17364 0.17639 0.18572 0.19729 0.20831 0.21815 0.22667 0.23277 0.23750 0.24202 0.24735 0.25305 0.25409 0.27001 0.28147 0.29193 0.31250 0.32012 0.32403 0.32581 0.32834 0.32985 0.33137 0.33407 0.33739 0.34003 0.34070 0.34518 0.35072 0.35586 0.36185 0.36480 0.36886 0.36948 0.37111 0.37379 0.40419 0.42028 0.44455 0.44511 0.46478 0.48662 0.49534 0.50530 0.55323 Angle between quadratic step and forces= 73.22 degrees. 1 2 0.00013496 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 3.34407 3.33269 2.56703 2.75842 2.53959 2.49886 2.50784 2.57122 2.91977 2.91192 2.86998 2.05750 2.90451 2.07057 2.07044 2.06112 2.05836 2.64454 2.65009 2.89330 2.07064 2.07007 2.63501 2.62499 2.04813 2.06734 2.06778 2.07030 2.62114 2.04388 2.62743 2.04554 2.03844 2.03990 2.11317 1.91164 2.25453 1.79458 1.79497 1.94452 1.93986 1.88850 1.93604 1.86069 1.89108 2.01383 1.87497 1.90552 1.89815 1.90659 1.85843 1.95116 1.87304 1.87263 1.94637 1.92884 1.88870 2.15983 2.09329 2.03004 1.99300 1.87502 1.92506 1.90485 1.91310 1.84664 2.11422 2.02763 2.14133 2.14179 2.07503 2.06635 1.95528 1.93455 1.93777 1.87356 1.87864 1.88084 2.06674 2.10511 2.11132 2.06804 2.10771 2.10743 1.92402 2.14322 2.21594 2.07759 2.08718 2.11842 1.99951 2.12746 2.15621 -3.06508 -0.00932 1.28994 -2.85383 -0.82744 -1.74725 0.39217 2.41856 0.01098 -3.12916 3.05772 -0.08242 0.00488 -3.13270 -0.00740 3.13267 0.00141 3.13892 1.08448 -3.07875 -1.07012 -3.02986 -0.90990 1.09873 -0.95552 1.16444 -3.11012 -3.09406 1.09213 -1.00953 1.01812 -1.07887 3.10266 -1.03722 -3.13422 1.04731 2.03646 -1.11426 -2.07308 1.05938 -0.03633 3.09613 1.01234 3.12739 -1.15101 -1.09507 1.01998 3.02477 -3.11682 -1.00177 1.00302 -0.01474 3.13112 3.13567 -0.00165 -3.13091 0.00724 0.00222 3.14037 -1.16092 3.02995 0.94008 3.02381 0.93149 -1.15837 1.00883 -1.08348 3.10983 -3.13880 0.00609 -0.00128 -3.13957 0.00017 3.13984 -3.13800 0.00168 -3.13832 0.00383 -0.00004 -3.14107 3.13885 -0.00330 -0.00082 3.14021 0.00000 0.00000 -0.00001 0.00001 -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 0.00001 -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 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00003 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00004 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00007 -0.00003 0.00010 0.00011 0.00008 0.00022 0.00024 0.00021 0.00006 -0.00003 -0.00005 -0.00015 -0.00001 0.00002 -0.00006 0.00004 0.00004 0.00001 0.00001 0.00004 0.00003 0.00001 0.00004 0.00004 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 0.00004 0.00002 0.00004 0.00006 0.00003 -0.00016 -0.00013 -0.00012 -0.00009 -0.00015 -0.00011 0.00020 0.00017 0.00017 0.00018 0.00015 0.00015 0.00019 0.00016 0.00016 0.00006 0.00006 0.00003 0.00002 -0.00005 -0.00007 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00004 0.00001 0.00001 -0.00004 0.00003 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00006 -0.00003 0.00000 -0.00001 -0.00002 -0.00000 0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00002 -0.00002 -0.00000 0.00004 0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00007 -0.00003 0.00010 0.00011 0.00008 0.00022 0.00024 0.00021 0.00006 -0.00003 -0.00005 -0.00015 -0.00001 0.00002 -0.00006 0.00004 0.00004 0.00001 0.00001 0.00004 0.00003 0.00001 0.00004 0.00004 -0.00001 0.00002 0.00002 0.00001 0.00003 0.00001 0.00002 0.00004 0.00002 0.00004 0.00006 0.00003 -0.00016 -0.00013 -0.00012 -0.00009 -0.00015 -0.00011 0.00020 0.00017 0.00017 0.00018 0.00015 0.00015 0.00019 0.00016 0.00016 0.00006 0.00006 0.00003 0.00002 -0.00005 -0.00007 -0.00002 -0.00003 0.00001 0.00002 0.00003 0.00002 0.00003 0.00004 0.00003 0.00004 0.00005 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00004 3.34409 3.33270 2.56699 2.75846 2.53960 2.49886 2.50783 2.57122 2.91977 2.91189 2.86997 2.05750 2.90451 2.07057 2.07045 2.06111 2.05836 2.64455 2.65008 2.89330 2.07064 2.07007 2.63501 2.62500 2.04814 2.06734 2.06779 2.07029 2.62115 2.04387 2.62742 2.04554 2.03844 2.03990 2.11318 1.91164 2.25452 1.79458 1.79496 1.94458 1.93982 1.88850 1.93603 1.86067 1.89107 2.01384 1.87497 1.90552 1.89817 1.90657 1.85842 1.95114 1.87302 1.87263 1.94641 1.92886 1.88869 2.15983 2.09329 2.03004 1.99300 1.87502 1.92506 1.90483 1.91311 1.84663 2.11423 2.02761 2.14134 2.14179 2.07504 2.06635 1.95529 1.93454 1.93776 1.87355 1.87865 1.88083 2.06673 2.10512 2.11133 2.06804 2.10771 2.10743 1.92403 2.14321 2.21595 2.07758 2.08717 2.11843 1.99951 2.12746 2.15621 -3.06501 -0.00935 1.29004 -2.85372 -0.82735 -1.74703 0.39240 2.41877 0.01104 -3.12919 3.05767 -0.08256 0.00488 -3.13268 -0.00745 3.13270 0.00145 3.13893 1.08449 -3.07871 -1.07009 -3.02985 -0.90986 1.09876 -0.95553 1.16446 -3.11010 -3.09405 1.09216 -1.00952 1.01814 -1.07883 3.10267 -1.03719 -3.13416 1.04734 2.03629 -1.11439 -2.07320 1.05930 -0.03648 3.09602 1.01254 3.12756 -1.15084 -1.09489 1.02014 3.02492 -3.11663 -1.00161 1.00318 -0.01467 3.13117 3.13571 -0.00163 -3.13096 0.00718 0.00220 3.14034 -1.16092 3.02997 0.94011 3.02383 0.93152 -1.15834 1.00886 -1.08344 3.10988 -3.13882 0.00609 -0.00128 -3.13957 0.00017 3.13982 -3.13799 0.00167 -3.13832 0.00382 -0.00005 -3.14110 3.13886 -0.00328 -0.00080 3.14025 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000012 0.000002 0.000537 0.000135 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.233185e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 2 3 3 3 4 5 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 12 12 13 13 13 14 14 15 15 16 18 11 17 4 8 16 18 16 18 7 8 9 19 10 20 21 22 23 11 12 13 24 25 14 15 26 27 28 29 17 30 17 31 32 33 1.7696 1.7636 1.3584 1.4597 1.3439 1.3223 1.3271 1.3606 1.5451 1.5409 1.5187 1.0888 1.537 1.0957 1.0956 1.0907 1.0892 1.3994 1.4024 1.5311 1.0957 1.0954 1.3944 1.3891 1.0838 1.094 1.0942 1.0956 1.3871 1.0816 1.3904 1.0825 1.0787 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 4 4 8 3 16 7 7 7 8 8 9 6 6 6 10 10 20 3 3 3 6 6 22 6 6 11 7 7 7 13 13 24 1 1 9 9 9 15 10 10 10 27 27 28 11 11 17 12 12 17 3 3 5 2 2 14 4 4 5 3 3 3 4 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 8 16 16 18 18 8 9 19 9 19 19 10 20 21 20 21 21 6 22 23 22 23 23 11 12 12 13 24 25 24 25 25 9 14 14 15 26 26 27 28 29 28 29 29 17 30 30 17 31 31 5 32 32 14 15 15 5 33 33 121.076 109.5289 129.1752 102.8216 102.8441 111.413 111.1455 108.2028 110.9266 106.6097 108.3507 115.384 107.4276 109.178 108.7561 109.2398 106.4799 111.7933 107.3174 107.2938 111.519 110.5141 108.2145 123.749 119.9364 116.3126 114.1903 107.4308 110.2977 109.1399 109.6125 105.8047 121.136 116.1744 122.6892 122.7157 118.8907 118.3933 112.0293 110.8413 111.026 107.3472 107.638 107.7639 118.4157 120.6142 120.9699 118.49 120.7629 120.747 110.2384 122.7973 126.9642 119.037 119.5867 121.3763 114.5635 121.8944 123.5416 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 8 16 4 4 4 16 16 16 4 4 8 8 3 3 18 18 16 16 8 8 8 9 9 9 19 19 19 7 7 7 9 9 9 19 19 19 7 7 8 8 19 19 6 6 6 20 20 20 21 21 21 6 6 12 12 6 6 11 11 7 7 7 24 24 24 25 25 25 1 1 9 9 9 9 26 26 11 11 30 30 12 12 31 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 4 4 8 8 8 8 8 8 16 16 16 16 18 18 16 16 18 18 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 18 18 6 22 23 6 22 23 5 32 5 32 5 33 3 32 4 33 10 20 21 10 20 21 10 20 21 3 22 23 3 22 23 3 22 23 11 12 11 12 11 12 13 24 25 13 24 25 13 24 25 1 14 1 14 15 26 15 26 27 28 29 27 28 29 27 28 29 17 30 17 30 17 31 17 31 2 15 2 15 2 14 2 -175.6163 -0.5338 73.9081 -163.5124 -47.4087 -100.1099 22.4696 138.5733 0.629 -179.2876 175.1945 -4.7221 0.2796 -179.4904 -0.4238 179.4885 0.0809 179.8466 62.136 -176.3994 -61.3133 -173.5983 -52.1337 62.9524 -54.7474 66.7173 -178.1967 -177.2768 62.5743 -57.8419 58.3342 -61.8147 177.7692 -59.4285 -179.5774 60.0065 116.6803 -63.8425 -118.779 60.6983 -2.0818 177.3954 58.0027 179.186 -65.948 -62.7426 58.4407 173.3067 -178.5806 -57.3973 57.4687 -0.8445 179.3998 179.6609 -0.0948 -179.3878 0.4151 0.1273 179.9302 -66.516 173.6032 53.8626 173.2515 53.3707 -66.3699 57.8017 -62.0791 178.1803 -179.8402 0.3489 -0.0732 -179.8841 0.0096 179.8998 -179.7942 0.096 -179.8124 0.2195 -0.0022 -179.9703 179.843 -0.1891 -0.0472 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 520 A 502 A 502 802 520 74 74 1558.0629443801 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0378174156 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.398081 0.000000 4.102934 6.633857 0.000000 3.938950 7.358217 1.358414 0.000000 4.860111 6.564858 2.191148 2.257381 0.000000 3.168276 6.092218 2.485013 3.153891 4.419011 0.000000 4.203510 6.798875 3.848010 4.538385 5.893207 1.545078 0.000000 4.242949 6.772902 1.459696 2.454183 3.614541 1.540924 2.549540 0.000000 2.766029 4.574131 2.953445 3.742124 4.303535 1.518727 2.527207 2.520460 0.000000 5.128054 8.320855 4.453664 4.903158 6.621765 2.604938 1.537002 3.126958 3.926383 0.000000 1.769608 4.013941 3.643830 4.066408 4.470061 2.574188 3.616512 3.625048 1.399431 4.927445 0.000000 4.037703 4.016895 3.571398 4.651989 4.712275 2.529603 3.116926 3.082753 1.402369 4.592577 2.380104 0.000000 4.810536 8.911497 4.787227 4.810820 6.830502 3.134244 2.575874 3.766272 4.486769 1.531069 5.150660 5.481778 0.000000 2.693082 2.721905 4.660664 5.139767 5.014715 3.861738 4.787286 4.784913 2.451630 6.195044 1.394385 2.775398 6.499301 0.000000 4.542844 2.732163 4.599233 5.618605 5.232922 3.827308 4.411110 4.376489 2.449875 5.922949 2.774779 1.389087 6.764864 2.421826 0.000000 4.648443 6.121916 1.343895 2.207226 1.327092 3.457504 4.831520 2.532810 3.387996 5.635309 3.916795 3.633912 6.081691 4.579423 4.332479 0.000000 3.990316 1.763585 5.045655 5.808176 5.356361 4.328689 5.088777 5.067368 2.810558 6.596683 2.389339 2.388563 7.183360 1.387050 1.390374 4.744436 0.000000 4.407540 7.274348 2.095499 1.322340 1.360630 4.199850 5.675641 3.496507 4.413117 6.181157 4.495675 5.172661 6.107707 5.295622 5.887848 2.101259 5.924414 0.000000 2.563549 6.540127 2.686768 2.853006 4.484413 1.088780 2.150283 2.125804 2.129123 2.795068 2.642483 3.407999 2.742628 4.034514 4.577441 3.791808 4.804383 3.958057 0.000000 3.952015 6.543427 4.622924 5.207605 6.529849 2.145204 1.095701 3.475267 2.672662 2.155445 3.454644 3.320251 2.834342 4.525635 4.418550 5.542590 4.908506 6.290002 2.491346 0.000000 4.983582 6.668614 4.154034 5.089779 6.143216 2.167922 1.095632 2.791511 2.785799 2.161622 4.051808 2.846810 3.505273 5.034008 4.104767 4.946402 5.033671 6.143846 3.052988 1.755584 0.000000 5.027197 6.653835 2.065948 3.307420 3.932945 2.190216 2.833655 1.090696 2.801726 3.526013 4.074161 2.833727 4.490458 5.044648 4.085671 2.664378 5.026322 4.146072 3.050890 3.798977 2.634232 0.000000 4.849459 7.842413 2.064569 2.640279 4.202155 2.176524 2.780558 1.089237 3.467240 2.772665 4.518081 4.097451 3.283743 5.762295 5.428126 3.274357 6.121163 3.836146 2.460747 3.786437 3.127042 1.765999 0.000000 5.937059 8.819713 5.481099 5.992371 7.650910 3.514038 2.138224 4.099078 4.662278 1.095737 5.666326 5.158809 2.155210 6.848369 6.423020 6.608904 7.155268 7.262248 3.777454 2.439568 2.440058 4.323474 3.772273 0.000000 5.731911 8.765754 4.190598 4.697994 6.376793 2.913445 2.174966 2.856073 4.318697 1.095433 5.447114 4.856144 2.161032 6.717663 6.234725 5.364510 7.030837 5.971774 3.213871 3.065808 2.484361 3.132565 2.234915 1.747696 0.000000 4.909778 4.861852 3.675404 4.905460 5.028114 2.708923 2.972081 2.921658 2.147088 4.319609 3.367290 1.083824 5.444850 3.859135 2.129802 3.793565 3.365345 5.524654 3.752932 3.406389 2.370854 2.337546 3.830382 4.797047 4.414441 0.000000 4.324988 8.751647 4.088889 3.889561 6.016949 2.897239 2.910693 3.332002 4.282721 2.190318 4.840112 5.408523 1.093992 6.229686 6.684056 5.413315 7.013212 5.173698 2.258023 3.306337 3.891464 4.234739 2.810113 3.078654 2.511957 5.466099 0.000000 5.825245 9.998711 5.609388 5.550523 7.651387 4.165666 3.516335 4.598754 5.559110 2.175685 6.241085 6.506451 1.094225 7.592499 7.811349 6.932397 8.269543 6.858239 3.785153 3.791661 4.320687 5.273630 3.927822 2.459859 2.521418 6.382945 1.762948 0.000000 4.455273 8.670758 5.339180 5.323670 7.280296 3.402282 2.800559 4.386025 4.508672 2.179005 4.948526 5.572542 1.095554 6.230758 6.741593 6.575759 7.005558 6.556436 2.898405 2.620760 3.797946 5.125564 4.113491 2.546104 3.077721 5.689991 1.767305 1.768913 0.000000 2.803911 2.866265 5.417444 5.691768 5.516529 4.729590 5.674694 5.678770 3.426589 7.016887 2.156421 3.856956 7.148219 1.081573 3.403896 5.304909 2.153525 5.715511 4.713949 5.320658 6.017327 6.031688 6.612305 7.676580 7.592193 4.940705 6.828951 8.228419 6.779246 0.000000 5.625162 2.878470 5.327235 6.448866 5.867910 4.683492 5.108772 5.064560 3.427242 6.590866 3.857229 2.153934 7.577097 3.402715 1.082454 4.926088 2.154929 6.668205 5.528245 5.161666 4.601024 4.569278 6.094226 6.997584 6.826397 2.458239 7.557333 8.588636 7.601166 4.299130 0.000000 5.203454 5.708614 2.130750 3.233900 2.155541 3.750480 4.956133 2.860342 3.450806 5.897399 4.128445 3.260889 6.575775 4.591900 3.813343 1.078695 4.434199 3.159035 4.332782 5.666119 4.838172 2.573036 3.710414 6.771675 5.609935 3.277188 6.046512 7.446041 7.062422 5.414450 4.210007 0.000000 4.808200 7.946976 3.136302 2.102906 2.153989 5.084242 6.549411 4.482091 5.304683 6.962469 5.196301 6.149454 6.695022 5.939929 6.800515 3.143856 6.688871 1.079469 4.675799 7.103575 7.103867 5.194625 4.708601 8.055449 6.779918 6.564300 5.686408 7.382390 7.098245 6.197445 7.610201 4.173212 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4251010 0.2403134 0.2022279 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 2.43D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 8.75D-07 NBFU= 499 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35034950391 -1589.35034950 1 1.584186774897e+03 -6.856435741510e+03 2.124879367221e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 33. Will process 34 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 10185 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 840000000 NMat= 99 IRICut= 247 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 3.15D-14 1.00D-09 XBig12= 2.20D+02 5.77D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 3.15D-14 1.00D-09 XBig12= 4.29D+01 1.07D+00. 99 vectors produced by pass 2 Test12= 3.15D-14 1.00D-09 XBig12= 3.18D-01 4.74D-02. 99 vectors produced by pass 3 Test12= 3.15D-14 1.00D-09 XBig12= 1.69D-03 3.70D-03. 99 vectors produced by pass 4 Test12= 3.15D-14 1.00D-09 XBig12= 4.77D-06 2.24D-04. 89 vectors produced by pass 5 Test12= 3.15D-14 1.00D-09 XBig12= 9.85D-09 1.00D-05. 35 vectors produced by pass 6 Test12= 3.15D-14 1.00D-09 XBig12= 1.41D-11 3.16D-07. 3 vectors produced by pass 7 Test12= 3.15D-14 1.00D-09 XBig12= 1.65D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 622 with 102 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 259.07 Bohr**3. 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-0.000002063 -0.000000740 0.000003309 0.000000107 0.000003933 -0.000000379 0.000004864 0.000003483 -0.000000427 0.000001589 -0.000000238 -0.000000094 0.000003750 -0.000003634 0.000001868 0.000003165 0.000005277 0.000000355 0.000005266 0.000000157 -0.000000427 0.000001666 -0.000001370 -0.000002298 0.000000779 0.000000202 0.000001358 0.000001181 0.000002398 0.000001073 -0.000000335 0.000002380 -0.000000318 -0.000007512 0.000000789 0.000001302 -0.000000164 0.000002922 -0.000003028 0.000002158 -0.000006166 -0.000004213 -0.000003293 -0.000008538 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF18/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction penconazole CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1558.0629443801 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0378174156 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.398081 0.000000 4.102934 6.633857 0.000000 3.938950 7.358217 1.358414 0.000000 4.860111 6.564858 2.191148 2.257381 0.000000 3.168276 6.092218 2.485013 3.153891 4.419011 0.000000 4.203510 6.798875 3.848010 4.538385 5.893207 1.545078 0.000000 4.242949 6.772902 1.459696 2.454183 3.614541 1.540924 2.549540 0.000000 2.766029 4.574131 2.953445 3.742124 4.303535 1.518727 2.527207 2.520460 0.000000 5.128054 8.320855 4.453664 4.903158 6.621765 2.604938 1.537002 3.126958 3.926383 0.000000 1.769608 4.013941 3.643830 4.066408 4.470061 2.574188 3.616512 3.625048 1.399431 4.927445 0.000000 4.037703 4.016895 3.571398 4.651989 4.712275 2.529603 3.116926 3.082753 1.402369 4.592577 2.380104 0.000000 4.810536 8.911497 4.787227 4.810820 6.830502 3.134244 2.575874 3.766272 4.486769 1.531069 5.150660 5.481778 0.000000 2.693082 2.721905 4.660664 5.139767 5.014715 3.861738 4.787286 4.784913 2.451630 6.195044 1.394385 2.775398 6.499301 0.000000 4.542844 2.732163 4.599233 5.618605 5.232922 3.827308 4.411110 4.376489 2.449875 5.922949 2.774779 1.389087 6.764864 2.421826 0.000000 4.648443 6.121916 1.343895 2.207226 1.327092 3.457504 4.831520 2.532810 3.387996 5.635309 3.916795 3.633912 6.081691 4.579423 4.332479 0.000000 3.990316 1.763585 5.045655 5.808176 5.356361 4.328689 5.088777 5.067368 2.810558 6.596683 2.389339 2.388563 7.183360 1.387050 1.390374 4.744436 0.000000 4.407540 7.274348 2.095499 1.322340 1.360630 4.199850 5.675641 3.496507 4.413117 6.181157 4.495675 5.172661 6.107707 5.295622 5.887848 2.101259 5.924414 0.000000 2.563549 6.540127 2.686768 2.853006 4.484413 1.088780 2.150283 2.125804 2.129123 2.795068 2.642483 3.407999 2.742628 4.034514 4.577441 3.791808 4.804383 3.958057 0.000000 3.952015 6.543427 4.622924 5.207605 6.529849 2.145204 1.095701 3.475267 2.672662 2.155445 3.454644 3.320251 2.834342 4.525635 4.418550 5.542590 4.908506 6.290002 2.491346 0.000000 4.983582 6.668614 4.154034 5.089779 6.143216 2.167922 1.095632 2.791511 2.785799 2.161622 4.051808 2.846810 3.505273 5.034008 4.104767 4.946402 5.033671 6.143846 3.052988 1.755584 0.000000 5.027197 6.653835 2.065948 3.307420 3.932945 2.190216 2.833655 1.090696 2.801726 3.526013 4.074161 2.833727 4.490458 5.044648 4.085671 2.664378 5.026322 4.146072 3.050890 3.798977 2.634232 0.000000 4.849459 7.842413 2.064569 2.640279 4.202155 2.176524 2.780558 1.089237 3.467240 2.772665 4.518081 4.097451 3.283743 5.762295 5.428126 3.274357 6.121163 3.836146 2.460747 3.786437 3.127042 1.765999 0.000000 5.937059 8.819713 5.481099 5.992371 7.650910 3.514038 2.138224 4.099078 4.662278 1.095737 5.666326 5.158809 2.155210 6.848369 6.423020 6.608904 7.155268 7.262248 3.777454 2.439568 2.440058 4.323474 3.772273 0.000000 5.731911 8.765754 4.190598 4.697994 6.376793 2.913445 2.174966 2.856073 4.318697 1.095433 5.447114 4.856144 2.161032 6.717663 6.234725 5.364510 7.030837 5.971774 3.213871 3.065808 2.484361 3.132565 2.234915 1.747696 0.000000 4.909778 4.861852 3.675404 4.905460 5.028114 2.708923 2.972081 2.921658 2.147088 4.319609 3.367290 1.083824 5.444850 3.859135 2.129802 3.793565 3.365345 5.524654 3.752932 3.406389 2.370854 2.337546 3.830382 4.797047 4.414441 0.000000 4.324988 8.751647 4.088889 3.889561 6.016949 2.897239 2.910693 3.332002 4.282721 2.190318 4.840112 5.408523 1.093992 6.229686 6.684056 5.413315 7.013212 5.173698 2.258023 3.306337 3.891464 4.234739 2.810113 3.078654 2.511957 5.466099 0.000000 5.825245 9.998711 5.609388 5.550523 7.651387 4.165666 3.516335 4.598754 5.559110 2.175685 6.241085 6.506451 1.094225 7.592499 7.811349 6.932397 8.269543 6.858239 3.785153 3.791661 4.320687 5.273630 3.927822 2.459859 2.521418 6.382945 1.762948 0.000000 4.455273 8.670758 5.339180 5.323670 7.280296 3.402282 2.800559 4.386025 4.508672 2.179005 4.948526 5.572542 1.095554 6.230758 6.741593 6.575759 7.005558 6.556436 2.898405 2.620760 3.797946 5.125564 4.113491 2.546104 3.077721 5.689991 1.767305 1.768913 0.000000 2.803911 2.866265 5.417444 5.691768 5.516529 4.729590 5.674694 5.678770 3.426589 7.016887 2.156421 3.856956 7.148219 1.081573 3.403896 5.304909 2.153525 5.715511 4.713949 5.320658 6.017327 6.031688 6.612305 7.676580 7.592193 4.940705 6.828951 8.228419 6.779246 0.000000 5.625162 2.878470 5.327235 6.448866 5.867910 4.683492 5.108772 5.064560 3.427242 6.590866 3.857229 2.153934 7.577097 3.402715 1.082454 4.926088 2.154929 6.668205 5.528245 5.161666 4.601024 4.569278 6.094226 6.997584 6.826397 2.458239 7.557333 8.588636 7.601166 4.299130 0.000000 5.203454 5.708614 2.130750 3.233900 2.155541 3.750480 4.956133 2.860342 3.450806 5.897399 4.128445 3.260889 6.575775 4.591900 3.813343 1.078695 4.434199 3.159035 4.332782 5.666119 4.838172 2.573036 3.710414 6.771675 5.609935 3.277188 6.046512 7.446041 7.062422 5.414450 4.210007 0.000000 4.808200 7.946976 3.136302 2.102906 2.153989 5.084242 6.549411 4.482091 5.304683 6.962469 5.196301 6.149454 6.695022 5.939929 6.800515 3.143856 6.688871 1.079469 4.675799 7.103575 7.103867 5.194625 4.708601 8.055449 6.779918 6.564300 5.686408 7.382390 7.098245 6.197445 7.610201 4.173212 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4251010 0.2403134 0.2022279 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 2.43D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 8.75D-07 NBFU= 499 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35034950400 -1589.35034950 1 1.584186774614e+03 -6.856435740670e+03 2.124879366665e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT607.200S Wed Jul 28 00:30:49 2021 GINC-CIBELES2-327 PAULAPLA 28-Jul-2021 0 Wavefunction penconazole CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3503495 RMSD=3.011e-09 Dipole=-1.0598957,1.6004687,-1.7645309 Quadrupole=-1.3342536,-8.7186768,10.0529304,-1.8006488,3.3442357,-2.0949221 PG=C01 [X(C13H15Cl2N3)] 0 -0.0340262186 0.4251103231 2.4802985282 0 4.5681922502 1.1800649881 -0.2379550214 0 -1.3453058821 -1.7881142531 -0.7159885691 0 -1.8323050664 -2.3937803852 0.3981426232 0 -0.027551079 -3.5057585401 -0.377832197 0 -1.501247611 0.6598495013 -0.3179388814 0 -2.1611154152 1.9715063978 -0.7989770063 0 -1.9130955272 -0.533889358 -1.201010354 0 0.0102683453 0.7960078768 -0.2603924324 0 -3.6970884689 1.9938499548 -0.7473893471 0 0.7551874033 0.6994130658 0.9203584498 0 0.7379578774 1.0214945852 -1.43778919 0 -4.2818441772 1.7393820003 0.6445447696 0 2.1444567447 0.8159618506 0.9459794374 0 2.1216666042 1.1425778825 -1.4536127994 0 -0.2679349645 -2.4591648845 -1.1575947951 0 2.8106234002 1.0350799509 -0.2507316767 0 -1.0118367539 -3.4184823164 0.5575169865 0 -1.8644776512 0.4445222701 0.685624652 0 -1.7756758689 2.7823372201 -0.1708453471 0 -1.8310456696 2.1865901105 -1.8213287307 0 -1.5794332503 -0.4033696662 -2.231181581 0 -2.9961921345 -0.6492780073 -1.2059612816 0 -4.0230328614 2.9789841665 -1.0993976739 0 -4.1117381223 1.2708191772 -1.458209149 0 0.2027755416 1.1021685714 -2.3768027347 0 -4.0843340212 0.7212634075 0.9927426258 0 -5.3671709213 1.8786235039 0.6422691244 0 -3.857752257 2.4303504117 1.3813939728 0 2.6869777887 0.7338734976 1.8780371138 0 2.6517874785 1.3149066968 -2.3815033487 0 0.2942134985 -2.1549625132 -2.0265209166 0 -1.1291935071 -4.1225001351 1.3673566333 Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF18/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum penconazole CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 520 A 502 A 502 802 520 74 74 1558.0629443801 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0378174156 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.398081 0.000000 4.102934 6.633857 0.000000 3.938950 7.358217 1.358414 0.000000 4.860111 6.564858 2.191148 2.257381 0.000000 3.168276 6.092218 2.485013 3.153891 4.419011 0.000000 4.203510 6.798875 3.848010 4.538385 5.893207 1.545078 0.000000 4.242949 6.772902 1.459696 2.454183 3.614541 1.540924 2.549540 0.000000 2.766029 4.574131 2.953445 3.742124 4.303535 1.518727 2.527207 2.520460 0.000000 5.128054 8.320855 4.453664 4.903158 6.621765 2.604938 1.537002 3.126958 3.926383 0.000000 1.769608 4.013941 3.643830 4.066408 4.470061 2.574188 3.616512 3.625048 1.399431 4.927445 0.000000 4.037703 4.016895 3.571398 4.651989 4.712275 2.529603 3.116926 3.082753 1.402369 4.592577 2.380104 0.000000 4.810536 8.911497 4.787227 4.810820 6.830502 3.134244 2.575874 3.766272 4.486769 1.531069 5.150660 5.481778 0.000000 2.693082 2.721905 4.660664 5.139767 5.014715 3.861738 4.787286 4.784913 2.451630 6.195044 1.394385 2.775398 6.499301 0.000000 4.542844 2.732163 4.599233 5.618605 5.232922 3.827308 4.411110 4.376489 2.449875 5.922949 2.774779 1.389087 6.764864 2.421826 0.000000 4.648443 6.121916 1.343895 2.207226 1.327092 3.457504 4.831520 2.532810 3.387996 5.635309 3.916795 3.633912 6.081691 4.579423 4.332479 0.000000 3.990316 1.763585 5.045655 5.808176 5.356361 4.328689 5.088777 5.067368 2.810558 6.596683 2.389339 2.388563 7.183360 1.387050 1.390374 4.744436 0.000000 4.407540 7.274348 2.095499 1.322340 1.360630 4.199850 5.675641 3.496507 4.413117 6.181157 4.495675 5.172661 6.107707 5.295622 5.887848 2.101259 5.924414 0.000000 2.563549 6.540127 2.686768 2.853006 4.484413 1.088780 2.150283 2.125804 2.129123 2.795068 2.642483 3.407999 2.742628 4.034514 4.577441 3.791808 4.804383 3.958057 0.000000 3.952015 6.543427 4.622924 5.207605 6.529849 2.145204 1.095701 3.475267 2.672662 2.155445 3.454644 3.320251 2.834342 4.525635 4.418550 5.542590 4.908506 6.290002 2.491346 0.000000 4.983582 6.668614 4.154034 5.089779 6.143216 2.167922 1.095632 2.791511 2.785799 2.161622 4.051808 2.846810 3.505273 5.034008 4.104767 4.946402 5.033671 6.143846 3.052988 1.755584 0.000000 5.027197 6.653835 2.065948 3.307420 3.932945 2.190216 2.833655 1.090696 2.801726 3.526013 4.074161 2.833727 4.490458 5.044648 4.085671 2.664378 5.026322 4.146072 3.050890 3.798977 2.634232 0.000000 4.849459 7.842413 2.064569 2.640279 4.202155 2.176524 2.780558 1.089237 3.467240 2.772665 4.518081 4.097451 3.283743 5.762295 5.428126 3.274357 6.121163 3.836146 2.460747 3.786437 3.127042 1.765999 0.000000 5.937059 8.819713 5.481099 5.992371 7.650910 3.514038 2.138224 4.099078 4.662278 1.095737 5.666326 5.158809 2.155210 6.848369 6.423020 6.608904 7.155268 7.262248 3.777454 2.439568 2.440058 4.323474 3.772273 0.000000 5.731911 8.765754 4.190598 4.697994 6.376793 2.913445 2.174966 2.856073 4.318697 1.095433 5.447114 4.856144 2.161032 6.717663 6.234725 5.364510 7.030837 5.971774 3.213871 3.065808 2.484361 3.132565 2.234915 1.747696 0.000000 4.909778 4.861852 3.675404 4.905460 5.028114 2.708923 2.972081 2.921658 2.147088 4.319609 3.367290 1.083824 5.444850 3.859135 2.129802 3.793565 3.365345 5.524654 3.752932 3.406389 2.370854 2.337546 3.830382 4.797047 4.414441 0.000000 4.324988 8.751647 4.088889 3.889561 6.016949 2.897239 2.910693 3.332002 4.282721 2.190318 4.840112 5.408523 1.093992 6.229686 6.684056 5.413315 7.013212 5.173698 2.258023 3.306337 3.891464 4.234739 2.810113 3.078654 2.511957 5.466099 0.000000 5.825245 9.998711 5.609388 5.550523 7.651387 4.165666 3.516335 4.598754 5.559110 2.175685 6.241085 6.506451 1.094225 7.592499 7.811349 6.932397 8.269543 6.858239 3.785153 3.791661 4.320687 5.273630 3.927822 2.459859 2.521418 6.382945 1.762948 0.000000 4.455273 8.670758 5.339180 5.323670 7.280296 3.402282 2.800559 4.386025 4.508672 2.179005 4.948526 5.572542 1.095554 6.230758 6.741593 6.575759 7.005558 6.556436 2.898405 2.620760 3.797946 5.125564 4.113491 2.546104 3.077721 5.689991 1.767305 1.768913 0.000000 2.803911 2.866265 5.417444 5.691768 5.516529 4.729590 5.674694 5.678770 3.426589 7.016887 2.156421 3.856956 7.148219 1.081573 3.403896 5.304909 2.153525 5.715511 4.713949 5.320658 6.017327 6.031688 6.612305 7.676580 7.592193 4.940705 6.828951 8.228419 6.779246 0.000000 5.625162 2.878470 5.327235 6.448866 5.867910 4.683492 5.108772 5.064560 3.427242 6.590866 3.857229 2.153934 7.577097 3.402715 1.082454 4.926088 2.154929 6.668205 5.528245 5.161666 4.601024 4.569278 6.094226 6.997584 6.826397 2.458239 7.557333 8.588636 7.601166 4.299130 0.000000 5.203454 5.708614 2.130750 3.233900 2.155541 3.750480 4.956133 2.860342 3.450806 5.897399 4.128445 3.260889 6.575775 4.591900 3.813343 1.078695 4.434199 3.159035 4.332782 5.666119 4.838172 2.573036 3.710414 6.771675 5.609935 3.277188 6.046512 7.446041 7.062422 5.414450 4.210007 0.000000 4.808200 7.946976 3.136302 2.102906 2.153989 5.084242 6.549411 4.482091 5.304683 6.962469 5.196301 6.149454 6.695022 5.939929 6.800515 3.143856 6.688871 1.079469 4.675799 7.103575 7.103867 5.194625 4.708601 8.055449 6.779918 6.564300 5.686408 7.382390 7.098245 6.197445 7.610201 4.173212 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4251010 0.2403134 0.2022279 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 502 RedAO= T EigKep= 2.43D-06 NBF= 502 NBsUse= 499 1.00D-06 EigRej= 8.75D-07 NBFU= 499 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 517 517 517 517 517 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35034950400 -1589.35034950 1 1.584186774614e+03 -6.856435740670e+03 2.124879366665e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830600328 LenY= 2830329408 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.9715 249.39 0.0139 0.000 73 75 0.12265 73 76 0.36160 74 75 0.57420 74 76 -0.14339 -1589.16764911 2 Singlet-A 5.5123 224.92 0.1249 0.000 73 75 -0.33951 74 75 0.18506 74 76 0.58375 3 Singlet-A 5.6373 219.93 0.0002 0.000 74 77 0.53587 74 78 0.44238 4 Singlet-A 5.7970 213.87 0.0009 0.000 72 75 0.69905 5 Singlet-A 5.9073 209.88 0.0153 0.000 72 76 0.68567 73 76 0.13210 6 Singlet-A 5.9661 207.82 0.0276 0.000 73 75 -0.15473 74 77 -0.43045 74 78 0.51029 74 79 0.10177 7 Singlet-A 5.9896 207.00 0.0006 0.000 73 77 0.52238 73 78 0.44340 8 Singlet-A 6.0720 204.19 0.3186 0.000 73 75 0.55659 74 76 0.34033 74 78 0.11735 9 Singlet-A 6.0998 203.26 0.6831 0.000 70 75 -0.12541 72 76 -0.12943 73 75 -0.10069 73 76 0.55470 74 75 -0.33112 10 Singlet-A 6.2582 198.11 0.0018 0.000 74 78 -0.11043 74 79 0.66480 74 80 0.11018 74 81 -0.11294 PT25612.400S Wed Jul 28 00:57:39 2021 GINC-CIBELES2-327 PAULAPLA 28-Jul-2021 0 Electronic spectrum penconazole CONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.3503495 RMSD=2.848e-09 PG=C01 [X(C13H15Cl2N3)] 0 -0.0340262186 0.4251103231 2.4802985282 0 4.5681922502 1.1800649881 -0.2379550214 0 -1.3453058821 -1.7881142531 -0.7159885691 0 -1.8323050664 -2.3937803852 0.3981426232 0 -0.027551079 -3.5057585401 -0.377832197 0 -1.501247611 0.6598495013 -0.3179388814 0 -2.1611154152 1.9715063978 -0.7989770063 0 -1.9130955272 -0.533889358 -1.201010354 0 0.0102683453 0.7960078768 -0.2603924324 0 -3.6970884689 1.9938499548 -0.7473893471 0 0.7551874033 0.6994130658 0.9203584498 0 0.7379578774 1.0214945852 -1.43778919 0 -4.2818441772 1.7393820003 0.6445447696 0 2.1444567447 0.8159618506 0.9459794374 0 2.1216666042 1.1425778825 -1.4536127994 0 -0.2679349645 -2.4591648845 -1.1575947951 0 2.8106234002 1.0350799509 -0.2507316767 0 -1.0118367539 -3.4184823164 0.5575169865 0 -1.8644776512 0.4445222701 0.685624652 0 -1.7756758689 2.7823372201 -0.1708453471 0 -1.8310456696 2.1865901105 -1.8213287307 0 -1.5794332503 -0.4033696662 -2.231181581 0 -2.9961921345 -0.6492780073 -1.2059612816 0 -4.0230328614 2.9789841665 -1.0993976739 0 -4.1117381223 1.2708191772 -1.458209149 0 0.2027755416 1.1021685714 -2.3768027347 0 -4.0843340212 0.7212634075 0.9927426258 0 -5.3671709213 1.8786235039 0.6422691244 0 -3.857752257 2.4303504117 1.3813939728 0 2.6869777887 0.7338734976 1.8780371138 0 2.6517874785 1.3149066968 -2.3815033487 0 0.2942134985 -2.1549625132 -2.0265209166 0 -1.1291935071 -4.1225001351 1.3673566333 Gaussian 16 28-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 93 C1[X(C13H15Cl2N3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/penconazole/octanol/CONF18/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point penconazole CONF18 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 35 35 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 961 A 853 A 853 1243 961 74 74 1558.0629443801 33 33 33 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0378174156 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.398081 0.000000 4.102934 6.633857 0.000000 3.938950 7.358217 1.358414 0.000000 4.860111 6.564858 2.191148 2.257381 0.000000 3.168276 6.092218 2.485013 3.153891 4.419011 0.000000 4.203510 6.798875 3.848010 4.538385 5.893207 1.545078 0.000000 4.242949 6.772902 1.459696 2.454183 3.614541 1.540924 2.549540 0.000000 2.766029 4.574131 2.953445 3.742124 4.303535 1.518727 2.527207 2.520460 0.000000 5.128054 8.320855 4.453664 4.903158 6.621765 2.604938 1.537002 3.126958 3.926383 0.000000 1.769608 4.013941 3.643830 4.066408 4.470061 2.574188 3.616512 3.625048 1.399431 4.927445 0.000000 4.037703 4.016895 3.571398 4.651989 4.712275 2.529603 3.116926 3.082753 1.402369 4.592577 2.380104 0.000000 4.810536 8.911497 4.787227 4.810820 6.830502 3.134244 2.575874 3.766272 4.486769 1.531069 5.150660 5.481778 0.000000 2.693082 2.721905 4.660664 5.139767 5.014715 3.861738 4.787286 4.784913 2.451630 6.195044 1.394385 2.775398 6.499301 0.000000 4.542844 2.732163 4.599233 5.618605 5.232922 3.827308 4.411110 4.376489 2.449875 5.922949 2.774779 1.389087 6.764864 2.421826 0.000000 4.648443 6.121916 1.343895 2.207226 1.327092 3.457504 4.831520 2.532810 3.387996 5.635309 3.916795 3.633912 6.081691 4.579423 4.332479 0.000000 3.990316 1.763585 5.045655 5.808176 5.356361 4.328689 5.088777 5.067368 2.810558 6.596683 2.389339 2.388563 7.183360 1.387050 1.390374 4.744436 0.000000 4.407540 7.274348 2.095499 1.322340 1.360630 4.199850 5.675641 3.496507 4.413117 6.181157 4.495675 5.172661 6.107707 5.295622 5.887848 2.101259 5.924414 0.000000 2.563549 6.540127 2.686768 2.853006 4.484413 1.088780 2.150283 2.125804 2.129123 2.795068 2.642483 3.407999 2.742628 4.034514 4.577441 3.791808 4.804383 3.958057 0.000000 3.952015 6.543427 4.622924 5.207605 6.529849 2.145204 1.095701 3.475267 2.672662 2.155445 3.454644 3.320251 2.834342 4.525635 4.418550 5.542590 4.908506 6.290002 2.491346 0.000000 4.983582 6.668614 4.154034 5.089779 6.143216 2.167922 1.095632 2.791511 2.785799 2.161622 4.051808 2.846810 3.505273 5.034008 4.104767 4.946402 5.033671 6.143846 3.052988 1.755584 0.000000 5.027197 6.653835 2.065948 3.307420 3.932945 2.190216 2.833655 1.090696 2.801726 3.526013 4.074161 2.833727 4.490458 5.044648 4.085671 2.664378 5.026322 4.146072 3.050890 3.798977 2.634232 0.000000 4.849459 7.842413 2.064569 2.640279 4.202155 2.176524 2.780558 1.089237 3.467240 2.772665 4.518081 4.097451 3.283743 5.762295 5.428126 3.274357 6.121163 3.836146 2.460747 3.786437 3.127042 1.765999 0.000000 5.937059 8.819713 5.481099 5.992371 7.650910 3.514038 2.138224 4.099078 4.662278 1.095737 5.666326 5.158809 2.155210 6.848369 6.423020 6.608904 7.155268 7.262248 3.777454 2.439568 2.440058 4.323474 3.772273 0.000000 5.731911 8.765754 4.190598 4.697994 6.376793 2.913445 2.174966 2.856073 4.318697 1.095433 5.447114 4.856144 2.161032 6.717663 6.234725 5.364510 7.030837 5.971774 3.213871 3.065808 2.484361 3.132565 2.234915 1.747696 0.000000 4.909778 4.861852 3.675404 4.905460 5.028114 2.708923 2.972081 2.921658 2.147088 4.319609 3.367290 1.083824 5.444850 3.859135 2.129802 3.793565 3.365345 5.524654 3.752932 3.406389 2.370854 2.337546 3.830382 4.797047 4.414441 0.000000 4.324988 8.751647 4.088889 3.889561 6.016949 2.897239 2.910693 3.332002 4.282721 2.190318 4.840112 5.408523 1.093992 6.229686 6.684056 5.413315 7.013212 5.173698 2.258023 3.306337 3.891464 4.234739 2.810113 3.078654 2.511957 5.466099 0.000000 5.825245 9.998711 5.609388 5.550523 7.651387 4.165666 3.516335 4.598754 5.559110 2.175685 6.241085 6.506451 1.094225 7.592499 7.811349 6.932397 8.269543 6.858239 3.785153 3.791661 4.320687 5.273630 3.927822 2.459859 2.521418 6.382945 1.762948 0.000000 4.455273 8.670758 5.339180 5.323670 7.280296 3.402282 2.800559 4.386025 4.508672 2.179005 4.948526 5.572542 1.095554 6.230758 6.741593 6.575759 7.005558 6.556436 2.898405 2.620760 3.797946 5.125564 4.113491 2.546104 3.077721 5.689991 1.767305 1.768913 0.000000 2.803911 2.866265 5.417444 5.691768 5.516529 4.729590 5.674694 5.678770 3.426589 7.016887 2.156421 3.856956 7.148219 1.081573 3.403896 5.304909 2.153525 5.715511 4.713949 5.320658 6.017327 6.031688 6.612305 7.676580 7.592193 4.940705 6.828951 8.228419 6.779246 0.000000 5.625162 2.878470 5.327235 6.448866 5.867910 4.683492 5.108772 5.064560 3.427242 6.590866 3.857229 2.153934 7.577097 3.402715 1.082454 4.926088 2.154929 6.668205 5.528245 5.161666 4.601024 4.569278 6.094226 6.997584 6.826397 2.458239 7.557333 8.588636 7.601166 4.299130 0.000000 5.203454 5.708614 2.130750 3.233900 2.155541 3.750480 4.956133 2.860342 3.450806 5.897399 4.128445 3.260889 6.575775 4.591900 3.813343 1.078695 4.434199 3.159035 4.332782 5.666119 4.838172 2.573036 3.710414 6.771675 5.609935 3.277188 6.046512 7.446041 7.062422 5.414450 4.210007 0.000000 4.808200 7.946976 3.136302 2.102906 2.153989 5.084242 6.549411 4.482091 5.304683 6.962469 5.196301 6.149454 6.695022 5.939929 6.800515 3.143856 6.688871 1.079469 4.675799 7.103575 7.103867 5.194625 4.708601 8.055449 6.779918 6.564300 5.686408 7.382390 7.098245 6.197445 7.610201 4.173212 0.000000 C13H15Cl2N3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 269.06519999999983 AuxInfo=1/0/N:13,10,7,15,12,14,8,18,16,6,17,9,11,2,1,5,4,3/CRV:4.3,5.3,6.3,8.3,9.3,11.3,12.3,13.3,16.2,17.2/rA:33ClClNN2N2CCCC3CC3C3CC3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;s3;;;s6;s3s6;s6;s7;s1s9;s9;s10;s11;s12;s3s5;s2s14s15;s4s5;s6;s7;s7;s8;s8;s10;s10;s12;s13;s13;s13;s14;s15;s16;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4251010 0.2403134 0.2022279 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 853 RedAO= T EigKep= 1.10D-06 NBF= 853 NBsUse= 850 1.00D-06 EigRej= 5.36D-07 NBFU= 850 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= 951 951 951 951 951 MxSgAt= 33 MxSgA2= 33. 1 Closed 1 1 1 -1589.35435413649 -1589.40497445766 -0.050620321169 -1589.40488228804 0.000092169620 -1589.40529763705 -0.000415349011 -1589.40532931724 -0.000031680193 -1589.40533196116 -0.000002643913 -1589.40533238026 -0.000000419107 -1589.40533239569 -0.000000015422 -1589.40533240090 -0.000000005216 -1589.40533240135 -0.000000000450 -1589.40533240129 0.000000000066 -1589.40533240149 -0.000000000208 -1589.40533240 12 1.583956685405e+03 -6.856559779182e+03 2.125178511487e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829283964 LenY= 2828359482 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. PT22339S Wed Jul 28 01:22:17 2021 GINC-CIBELES2-327 PAULAPLA 28-Jul-2021 0 Single Point penconazoleCONF18 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1589.4053324 RMSD=4.321e-09 Dipole=-1.0593025,1.5838831,-1.7426582 Quadrupole=-1.4451872,-8.4212909,9.866478,-1.8128657,3.3358442,-2.0169924 PG=C01 [X(C13H15Cl2N3)] 0 -0.0340262186 0.4251103231 2.4802985282 0 4.5681922502 1.1800649881 -0.2379550214 0 -1.3453058821 -1.7881142531 -0.7159885691 0 -1.8323050664 -2.3937803852 0.3981426232 0 -0.027551079 -3.5057585401 -0.377832197 0 -1.501247611 0.6598495013 -0.3179388814 0 -2.1611154152 1.9715063978 -0.7989770063 0 -1.9130955272 -0.533889358 -1.201010354 0 0.0102683453 0.7960078768 -0.2603924324 0 -3.6970884689 1.9938499548 -0.7473893471 0 0.7551874033 0.6994130658 0.9203584498 0 0.7379578774 1.0214945852 -1.43778919 0 -4.2818441772 1.7393820003 0.6445447696 0 2.1444567447 0.8159618506 0.9459794374 0 2.1216666042 1.1425778825 -1.4536127994 0 -0.2679349645 -2.4591648845 -1.1575947951 0 2.8106234002 1.0350799509 -0.2507316767 0 -1.0118367539 -3.4184823164 0.5575169865 0 -1.8644776512 0.4445222701 0.685624652 0 -1.7756758689 2.7823372201 -0.1708453471 0 -1.8310456696 2.1865901105 -1.8213287307 0 -1.5794332503 -0.4033696662 -2.231181581 0 -2.9961921345 -0.6492780073 -1.2059612816 0 -4.0230328614 2.9789841665 -1.0993976739 0 -4.1117381223 1.2708191772 -1.458209149 0 0.2027755416 1.1021685714 -2.3768027347 0 -4.0843340212 0.7212634075 0.9927426258 0 -5.3671709213 1.8786235039 0.6422691244 0 -3.857752257 2.4303504117 1.3813939728 0 2.6869777887 0.7338734976 1.8780371138 0 2.6517874785 1.3149066968 -2.3815033487 0 0.2942134985 -2.1549625132 -2.0265209166 0 -1.1291935071 -4.1225001351 1.3673566333