Gaussian 16 GINC-CIBELES2-154 PAULAPLA Optimization fenbuconazole CONF86 octanol EM64L-G16RevC.01 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 41 41 88 88 638 (5D, 7F) 6-311+G(d,p) 117 117 C1[X(C19H17ClN4)] C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 319.6830999999998 0 1 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2512774/Gau-418.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2512774/" chk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF86/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization fenbuconazole CONF86 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7346 1.3369 1.44 1.3372 1.3077 1.3101 1.3477 1.1498 1.5452 1.5516 1.5253 1.4653 1.52 1.091 1.092 1.0883 1.0893 1.3896 1.3944 1.5078 1.0934 1.0949 1.3905 1.3956 1.3895 1.0826 1.3854 1.083 1.39 1.082 1.3836 1.0837 1.3853 1.0821 1.3885 1.0821 1.0786 1.082 1.3822 1.0816 1.3874 1.0816 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.5202 109.7601 128.683 102.6083 102.6163 111.6779 111.7142 107.6292 107.8594 107.085 110.7961 113.0985 108.7564 107.8368 109.833 110.4996 106.5824 114.0071 107.7231 108.5021 109.1577 109.5578 107.6981 122.6859 118.5556 118.7583 114.7991 109.8118 109.7698 108.342 108.0689 105.6346 123.5617 118.6382 117.8 120.5393 120.9407 118.5192 120.6723 120.7534 118.5718 121.3676 120.9595 117.6729 121.7117 119.6135 118.6747 120.3738 119.3744 120.2516 120.2437 119.5151 120.2408 110.0671 123.0545 126.8744 119.4111 120.3215 120.2673 119.3533 119.8509 120.7958 119.067 120.1565 120.7764 114.9479 121.7231 123.3281 119.7476 119.552 120.7004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A72 A73 5 5 12 12 6 6 1 1 -1 -2 179.6021 estimate D2E/DX2|estimate D2E/DX2 182.8155 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 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 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 -178.0762 -0.099 87.8002 -33.4973 -149.824 -89.7609 148.9415 32.6149 0.1499 179.4675 177.9409 -2.7415 0.0189 -179.6476 -0.1272 -179.4122 0.0675 179.7281 -176.8215 60.8774 -54.3294 -55.9223 -178.2234 66.5698 65.9174 -56.3837 -171.5905 -57.2859 63.2122 -179.0809 179.5957 -59.9062 57.8007 60.303 -179.1989 -61.4921 122.8759 -57.0039 -114.0279 66.0923 2.8792 -177.0006 -177.2969 60.3646 -55.3496 -55.599 -177.9374 66.3483 61.7073 -60.6312 -176.3454 -179.4877 0.2028 0.3919 -179.9176 179.5487 0.1259 -0.3359 -179.7587 -2.2729 177.8441 120.8563 -59.0267 -125.1387 54.9784 -179.9266 0.1325 -0.0427 -179.9836 179.9359 -0.1561 0.0461 179.9542 -0.1317 179.6855 -179.8296 -0.0125 0.0182 -179.7909 179.4534 -0.3557 0.0186 -179.9144 179.9613 0.0283 -0.025 179.8964 -179.9339 -0.0125 -0.1909 179.7362 179.9936 -0.0793 0.2469 -179.6802 -179.9454 0.1275 -179.9902 0.0039 -0.0578 179.9362 179.9933 -0.0008 0.0724 -179.9217 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 662 A 638 A 1017 662 2007.4449039281 41 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= 638 RedAO= T EigKep= 1.18D-06 NBF= 638 NBsUse= 633 1.00D-06 EigRej= 8.84D-07 NBFU= 633 Berny optimization. local minimum Step number 56 out of a maximum of 231 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00043 0.00259 0.00333 0.00440 0.00587 0.00646 0.01373 0.01600 0.01638 0.01853 0.02094 0.02180 0.02212 0.02220 0.02238 0.02240 0.02248 0.02255 0.02263 0.02265 0.02269 0.02284 0.02292 0.02349 0.02461 0.02580 0.02653 0.03847 0.03968 0.04312 0.04725 0.05046 0.05472 0.05622 0.06363 0.06680 0.06784 0.07542 0.08175 0.08481 0.09149 0.09626 0.10235 0.11817 0.12971 0.13338 0.14269 0.15194 0.15440 0.15647 0.15956 0.15993 0.15997 0.16013 0.16017 0.16034 0.16053 0.17397 0.18963 0.19477 0.21326 0.21765 0.22013 0.22499 0.23030 0.23117 0.23535 0.23806 0.24146 0.24824 0.25878 0.27199 0.27696 0.28576 0.29660 0.30808 0.31747 0.32535 0.33199 0.34019 0.34222 0.34372 0.34547 0.34963 0.35228 0.35303 0.35569 0.35646 0.35743 0.35746 0.35758 0.35806 0.35829 0.35955 0.36152 0.36192 0.36262 0.37055 0.39707 0.43048 0.43244 0.43660 0.44435 0.46064 0.47225 0.47475 0.47684 0.47771 0.47961 0.48023 0.48699 0.49637 0.52137 0.52618 0.59605 0.63564 1.34671 -1.77169438e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34526 2.57411 2.74752 2.54647 2.49565 2.50209 2.57387 2.17872 2.94406 2.96149 2.90806 2.77763 2.88767 2.06239 2.06413 2.05621 2.05953 2.63926 2.64716 2.86515 2.06756 2.07237 2.64165 2.65009 2.63764 2.04808 2.63114 2.04779 2.63975 2.04657 2.62841 2.05132 2.63130 2.04930 2.63672 2.04933 2.03847 2.04914 2.62230 2.04679 2.63083 2.04675 2.03995 2.12228 1.91013 2.25045 1.79331 1.79759 1.93680 1.96285 1.88134 1.87115 1.87663 1.93369 1.98122 1.88524 1.87672 1.92376 1.92880 1.86355 1.99899 1.87461 1.88645 1.89482 1.90832 1.89842 2.13549 2.07411 2.07351 2.01031 1.91292 1.91022 1.88832 1.88822 1.84669 2.15500 2.06933 2.05884 2.10453 2.10104 2.07760 2.10480 2.09952 2.07886 2.11689 2.10696 2.05934 2.12359 2.08465 2.07494 2.09961 2.08494 2.09864 2.09923 2.08627 2.09768 1.92298 2.14308 2.21712 2.08470 2.09976 2.09873 2.07822 2.10065 2.10432 2.07280 2.10624 2.10414 2.00076 2.12703 2.15537 2.08532 2.08183 2.11603 3.13211 3.18541 -3.11748 -0.00120 1.55179 -0.55405 -2.59964 -1.55911 2.61823 0.57264 0.00174 -3.14159 3.11562 -0.02772 0.00030 -3.13433 -0.00144 -3.14120 0.00070 3.13520 -3.07774 1.06665 -0.93867 -0.98182 -3.12062 1.15725 1.15480 -0.98400 -2.98931 -0.97467 1.11996 -3.09447 -3.12433 -1.02970 1.03905 1.07885 -3.10970 -1.04095 2.22308 -0.93169 -1.92660 1.20182 0.11629 -3.03848 3.10817 0.97444 -1.04352 -1.05764 3.09181 1.07386 0.99814 -1.13559 3.12964 3.13214 -0.01528 0.00372 3.13948 -3.13178 0.01592 -0.00289 -3.13837 0.14842 -3.00041 2.29530 -0.85353 -1.99486 1.13949 3.13397 -0.00763 -0.00042 3.14116 -3.13315 0.00912 0.00160 -3.13931 -0.00176 3.13757 -3.13760 0.00173 0.00009 -3.13868 3.13564 -0.00313 -0.00053 3.14083 3.14108 -0.00076 -0.00179 -3.14111 3.13912 -0.00019 -0.00109 3.13959 -3.14040 0.00028 0.00192 -3.13877 3.14067 -0.00002 3.14009 0.00034 -0.00126 -3.14101 -3.13896 0.00080 0.00036 3.14012 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.02001 -0.00415 -0.00553 -0.00007 -0.00145 0.00404 0.00460 0.00019 0.00074 0.00056 0.00060 -0.00008 -0.00004 0.00028 -0.00009 0.00032 -0.00005 0.00023 -0.00078 0.00158 0.00057 -0.00046 0.00095 -0.00101 0.00040 0.00004 0.00004 -0.00001 -0.00000 -0.00045 -0.00046 -0.00008 -0.00009 -0.00204 -0.00051 -0.00103 0.00050 0.00215 0.00062 0.00074 -0.00078 3.34382 2.57315 2.74686 2.54629 2.49530 2.50182 2.57351 2.17866 2.94330 2.96085 2.90812 2.77747 2.88640 2.06225 2.06451 2.05614 2.05966 2.63921 2.64705 2.86514 2.06713 2.07275 2.64146 2.64988 2.63753 2.04802 2.63102 2.04778 2.63992 2.04639 2.62790 2.05143 2.63107 2.04925 2.63657 2.04926 2.03846 2.04907 2.62224 2.04697 2.63100 2.04691 2.03998 2.12195 1.91034 2.25046 1.79354 1.79791 1.93551 1.96372 1.88084 1.87174 1.87648 1.93412 1.98194 1.88306 1.87850 1.92438 1.92759 1.86380 1.99748 1.87409 1.88799 1.89485 1.90927 1.89792 2.13573 2.07408 2.07329 2.01084 1.91354 1.91007 1.88792 1.88827 1.84590 2.15649 2.06795 2.05870 2.10464 2.10129 2.07724 2.10490 2.09942 2.07885 2.11689 2.10712 2.05917 2.12365 2.08502 2.07452 2.09963 2.08485 2.09870 2.09927 2.08623 2.09768 1.92256 2.14337 2.21724 2.08463 2.09973 2.09883 2.07851 2.10010 2.10458 2.07329 2.10586 2.10403 2.00041 2.12723 2.15553 2.08612 2.08171 2.11534 3.13342 3.18384 -3.11726 -0.00472 1.55104 -0.55351 -2.59904 -1.55532 2.62332 0.57778 0.00502 -3.14038 3.11478 -0.03061 0.00303 -3.13340 -0.00294 -3.14052 -0.00015 3.13619 -3.07437 1.07032 -0.93509 -0.97800 -3.11649 1.16129 1.15937 -0.97912 -2.98453 -0.97311 1.11989 -3.09458 -3.12344 -1.03044 1.03827 1.07899 -3.11119 -1.04248 2.23756 -0.91807 -1.91278 1.21478 0.13052 -3.02511 3.10111 0.96702 -1.05025 -1.06657 3.08253 1.06525 0.98915 -1.14493 3.12098 3.13056 -0.01622 0.00300 3.13941 -3.13065 0.01701 -0.00259 -3.13811 0.17274 -2.98019 2.32051 -0.83242 -1.97076 1.15950 3.12982 -0.01316 -0.00049 3.13971 -3.12911 0.01371 0.00179 -3.13857 -0.00120 3.13817 -3.13768 0.00169 0.00037 -3.13877 3.13596 -0.00318 -0.00030 3.14005 -3.14053 -0.00019 -0.00225 -3.14016 3.13812 0.00020 -0.00105 3.13964 -3.14041 0.00028 0.00146 -3.13923 3.14059 -0.00010 3.13805 -0.00017 -0.00229 -3.14051 -3.13681 0.00142 0.00110 3.13933 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.081424 0.016928 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.140476e-05 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7702 1.3622 1.4539 1.3475 1.3206 1.324 1.362 1.1529 1.5579 1.5672 1.5389 1.4699 1.5281 1.0914 1.0923 1.0881 1.0899 1.3966 1.4008 1.5162 1.0941 1.0966 1.3979 1.4024 1.3958 1.0838 1.3923 1.0836 1.3969 1.083 1.3909 1.0855 1.3924 1.0844 1.3953 1.0845 1.0787 1.0844 1.3877 1.0831 1.3922 1.0831 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.5978 109.4422 128.941 102.749 102.9945 110.9705 112.4629 107.7931 107.2089 107.5227 110.7921 113.5157 108.0166 107.5281 110.2232 110.512 106.7738 114.5339 107.4073 108.0857 108.5652 109.3385 108.7716 122.3548 118.8375 118.8035 115.1821 109.602 109.4475 108.1927 108.1868 105.8078 123.4721 118.5639 117.9627 120.5805 120.3809 119.0377 120.596 120.2935 119.1096 121.2888 120.72 117.9912 121.673 119.4417 118.8853 120.2986 119.4582 120.2431 120.2768 119.5347 120.1884 110.1789 122.7892 127.0318 119.4443 120.3076 120.2481 119.073 120.3582 120.5687 118.7626 120.6789 120.5584 114.6353 121.8697 123.4937 119.4798 119.2803 121.2398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 1 -1 179.4564 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 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 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 -178.6186 -0.0688 88.9112 -31.7448 -148.9486 -89.3306 150.0135 32.8097 0.0998 -180.0 178.5117 -1.5881 0.0173 -179.5837 -0.0828 -179.9777 0.0403 179.634 -176.3415 61.1143 -53.7817 -56.254 -178.7981 66.3058 66.1652 -56.3789 -171.2749 -55.8444 64.1691 -177.3003 -179.0108 -58.9973 59.5333 61.8136 -178.1729 -59.6423 127.3732 -53.3816 -110.3861 68.859 6.663 -174.0918 178.0852 55.8314 -59.789 -60.5983 177.1479 61.5275 57.1893 -65.0644 179.3151 179.4586 -0.8755 0.2132 179.8791 -179.438 0.9124 -0.1657 -179.8153 8.5039 -171.9108 131.5112 -48.9035 -114.2971 65.2882 179.5635 -0.437 -0.0242 179.9753 -179.5165 0.5224 0.0919 -179.8692 -0.1008 179.7695 -179.7711 0.0991 0.0052 -179.833 179.6589 -0.1793 -0.0301 179.9561 -180.0296 -0.0434 -0.1028 -179.9724 179.8585 -0.0111 -0.0625 179.8854 -179.9317 0.0162 0.1098 -179.8381 179.9469 -0.0009 179.9141 0.0195 -0.0721 -179.9667 -179.8492 0.0456 0.0206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 Grimme-D3 -0.0453502685 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.267678 0.000000 8.636758 1.336926 0.000000 9.945778 2.169503 2.238924 0.000000 9.198021 3.593136 4.590083 4.434396 0.000000 8.352860 2.509759 3.295089 4.413116 2.614462 0.000000 6.852043 3.014142 3.186270 4.660045 3.408654 1.545248 0.000000 9.311246 1.439984 2.423605 3.572274 3.394298 1.551562 2.562497 0.000000 8.892472 3.800597 4.600085 5.824292 3.484517 1.525309 2.541342 2.487069 0.000000 6.032630 4.454513 4.641217 5.930555 3.738731 2.557580 1.520026 3.927975 3.010742 0.000000 4.526010 5.400250 5.247500 6.618860 4.977613 3.923063 2.550757 5.113217 4.437647 1.507755 0.000000 8.744731 2.908750 3.884637 4.259779 1.149837 1.465328 2.430326 2.427019 2.461880 2.999281 4.354885 0.000000 9.671475 4.802193 5.769685 6.666447 3.487302 2.558648 3.655039 3.539250 1.389565 3.741752 5.207890 2.803866 0.000000 8.884580 4.400743 4.945414 6.546288 4.832724 2.510796 3.046809 3.054726 1.394357 3.530803 4.708650 3.752699 2.395725 0.000000 3.992046 5.351166 4.856882 6.371784 5.718698 4.462112 2.922852 5.321680 5.190858 2.554408 1.390524 5.046415 6.180570 5.293398 0.000000 3.985879 6.716400 6.620467 7.869627 5.765895 5.053103 3.834344 6.371914 5.356299 2.497646 1.395647 5.302928 5.875936 5.633706 2.385709 0.000000 10.370952 6.037463 6.965981 7.976828 4.822092 3.830874 4.792598 4.684329 2.413288 4.714530 6.072052 4.192401 1.389538 2.766610 7.094067 6.576436 0.000000 9.640754 5.720418 6.297345 7.873382 5.866810 3.797078 4.344779 4.327432 2.415476 4.547913 5.648830 4.876032 2.769778 1.385422 6.334895 6.360589 2.395018 0.000000 10.016024 1.337245 2.187337 1.310076 3.489696 3.396618 4.005173 2.503763 4.711440 5.295480 6.237024 3.222751 5.467471 5.520999 6.226696 7.479554 6.758658 6.798887 0.000000 10.359618 6.431715 7.197442 8.515210 5.868350 4.320695 5.078308 5.011305 2.796079 5.061307 6.270233 5.058594 2.407591 2.405230 7.166425 6.801203 1.385297 1.388498 7.344137 0.000000 2.701642 6.606575 5.968020 7.422672 6.980514 5.851719 4.312016 6.672588 6.544352 3.828506 2.424389 6.385096 7.500869 6.564444 1.389958 2.765359 8.349499 7.518455 7.431160 8.361536 0.000000 2.703270 7.759989 7.483411 8.750335 7.015590 6.314132 4.977896 7.540378 6.673394 3.788011 2.427410 6.587516 7.245178 6.840520 2.771968 1.383618 7.905946 7.536538 8.514050 8.043738 2.406974 0.000000 9.090556 2.064116 1.307659 1.347656 4.954041 4.286902 4.180356 3.450799 5.694809 5.521013 6.015867 4.517341 6.751407 6.182958 5.544711 7.334514 8.017072 7.541447 2.074545 8.368135 6.524858 8.111333 0.000000 1.734630 7.700835 7.191070 8.541160 7.538818 6.639675 5.158127 7.658070 7.174524 4.298163 2.791381 7.041952 7.952467 7.234355 2.392933 2.388392 8.696213 8.044119 8.481487 8.741586 1.382236 1.387375 7.745305 0.000000 6.709764 2.681604 2.619894 3.903722 3.390323 2.159224 1.091003 2.791620 3.472070 2.150827 2.775402 2.625811 4.522889 4.058613 2.811684 4.091720 5.753023 5.393366 3.495083 6.122506 4.121378 5.086983 3.384170 5.086708 0.000000 6.794209 3.246596 3.143520 5.021547 4.413886 2.148012 1.091990 2.725436 2.809028 2.159973 2.831597 3.361794 4.106495 2.791121 2.875259 4.155750 5.063938 4.069213 4.442800 5.055187 4.195265 5.163233 4.302906 5.166965 1.750070 0.000000 9.285186 2.052297 2.550487 4.175502 4.415554 2.167916 2.817098 1.088251 2.704715 4.207689 5.261580 3.371922 3.931759 2.732634 5.326719 6.556114 4.869646 3.962991 3.288599 4.889564 6.629239 7.657162 3.760250 7.676968 3.178647 2.537362 0.000000 10.325834 2.062905 3.251847 3.916435 3.462603 2.173795 3.499733 1.089271 2.693803 4.722181 6.023837 2.673961 3.408612 3.360276 6.348213 7.212149 4.469731 4.430613 2.685545 4.904204 7.714218 8.441467 4.092882 8.649900 3.774822 3.730208 1.758274 0.000000 6.442991 5.033012 5.323449 6.729632 4.226720 2.804743 2.152322 4.218735 2.658746 1.093362 2.122806 3.420346 3.253577 2.965610 3.243531 2.760990 3.972177 3.739955 5.961469 4.185344 4.421467 4.074680 6.328093 4.742111 3.054901 2.497783 4.366409 4.894557 0.000000 6.438361 4.671147 5.038694 5.938041 3.077019 2.765792 2.152967 4.226624 3.288249 1.094939 2.120449 2.634978 3.682147 4.137282 3.264740 2.729847 4.740897 5.101228 5.271283 5.362269 4.435448 4.051530 5.754001 4.737948 2.525180 3.062207 4.742432 4.878639 1.743447 0.000000 9.913818 4.872398 5.943345 6.491405 2.788343 2.792581 3.947256 3.805002 2.156328 3.964938 5.443447 2.441245 1.082576 3.387501 6.473321 6.045835 2.130548 3.852037 5.290208 3.376790 7.788508 7.429213 6.763807 8.193393 4.638871 4.623460 4.443594 3.581327 3.678456 3.605491 0.000000 8.482722 4.132726 4.408319 6.264194 5.274262 2.708328 2.867201 2.954151 2.159040 3.593435 4.546953 4.133552 3.385951 1.082995 4.853703 5.609502 3.849334 2.127778 5.385683 3.376279 6.077065 6.698222 5.701182 6.888881 3.783277 2.248576 2.322548 3.497535 3.205212 4.396101 4.298282 0.000000 4.822898 4.551054 3.903832 5.559809 5.550719 4.073689 2.563388 4.652916 4.962263 2.800035 2.156933 4.794610 6.104171 5.020292 1.082029 3.380248 7.090372 6.180289 5.481229 7.128522 2.121257 3.853492 4.619137 3.359141 2.282573 2.326968 4.582450 5.723818 3.543878 3.581112 6.433207 4.435960 0.000000 4.831068 7.074707 7.169435 8.305674 5.612632 5.142895 4.179208 6.590340 5.242388 2.681013 2.148703 5.243061 5.508634 5.623540 3.372381 1.083680 6.100758 6.204713 7.785124 6.428589 3.848958 2.127837 7.908778 3.365201 4.575216 4.629649 6.853948 7.312586 2.683370 2.628495 5.607138 5.801498 4.286827 0.000000 11.082338 6.871090 7.874924 8.705595 5.221632 4.696161 5.693839 5.566186 3.387711 5.490098 6.834338 4.797755 2.139351 3.848653 7.945751 7.199907 1.082092 3.379657 7.461626 2.144848 9.176317 8.528144 8.860448 9.423825 6.608686 6.061622 5.847691 5.242796 4.757068 5.352653 2.437214 4.931414 8.010330 6.595299 0.000000 9.835402 6.368880 6.795790 8.536660 6.872391 4.647758 5.012013 5.024267 3.391080 5.234129 6.153105 5.839999 3.851799 2.137136 6.703524 6.845879 3.379052 1.082065 7.527519 2.147594 7.788713 7.909260 8.081002 8.326211 6.043727 4.530029 4.460151 5.183629 4.408976 5.916151 4.934100 2.436484 6.527132 6.767474 4.279360 0.000000 10.727081 2.127228 3.213721 2.139063 3.144154 3.603818 4.511381 2.834533 4.753074 5.671702 6.762586 3.115653 5.252605 5.718085 6.937689 7.922399 6.520755 6.898138 1.078621 7.252781 8.186756 9.039739 3.132640 9.146128 4.141166 5.071656 3.758848 2.629700 6.254493 5.489786 4.920087 5.774163 6.287655 8.092712 7.100100 7.711770 0.000000 11.062090 7.483169 8.238302 9.573788 6.874489 5.402632 6.119925 6.053820 3.878099 6.015911 7.146051 6.110714 3.389362 3.386523 8.059956 7.562856 2.145533 2.147844 8.392600 1.082029 9.194754 8.754243 9.422590 9.497355 7.177030 6.047846 5.877196 5.896591 5.072374 6.313803 4.267393 4.266650 8.069703 7.129175 2.476717 2.478847 8.272699 0.000000 2.855580 6.863337 6.037099 7.512831 7.670615 6.458236 4.919453 7.077567 7.240127 4.696969 3.398697 7.055076 8.295968 7.183106 2.144410 3.846942 9.171953 8.177914 7.678401 9.123166 1.081616 3.390501 6.497652 2.147403 4.600563 4.670672 6.954091 8.152126 5.322303 5.344452 8.610804 6.567690 2.430929 4.930562 10.045978 8.374327 8.526197 9.965128 0.000000 2.855819 8.755231 8.531419 9.732576 7.729067 7.194159 5.936276 8.490842 7.448844 4.639555 3.403499 7.380886 7.882612 7.630000 3.853556 2.141939 8.444600 8.209272 9.473593 8.600891 3.389570 1.081614 9.143834 2.151833 6.084595 6.162080 8.634285 9.350018 4.805488 4.772033 8.027149 7.569462 4.935103 2.447019 8.972801 8.574917 9.945181 9.233123 4.288560 0.000000 8.968398 3.103757 2.087408 2.139516 5.890944 5.207024 4.869280 4.436519 6.612157 6.133781 6.397208 5.476864 7.721995 7.004389 5.714219 7.690912 8.976340 8.363867 3.115922 9.265721 6.506765 8.309335 1.078788 7.774482 3.993798 4.887917 4.614211 5.131414 6.990852 6.421385 7.761319 6.419737 4.758232 8.371654 9.845708 8.830720 4.145259 10.313450 6.308930 9.348916 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2642615 0.1277375 0.0967112 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.361995 0.000000 8.726927 1.362160 0.000000 10.100399 2.190865 2.258058 0.000000 9.390101 3.664012 4.703699 4.560868 0.000000 8.428578 2.542065 3.355433 4.471031 2.622230 0.000000 6.914358 3.024809 3.222731 4.686116 3.426382 1.557931 0.000000 9.376355 1.453924 2.458603 3.608489 3.423888 1.567154 2.575014 0.000000 8.935234 3.833402 4.649731 5.889037 3.499261 1.538878 2.574366 2.500226 0.000000 6.082492 4.482651 4.687280 5.976811 3.769104 2.581080 1.528090 3.954990 3.060277 0.000000 4.567487 5.443683 5.300821 6.695832 5.068648 3.956306 2.570107 5.143216 4.467492 1.516170 0.000000 8.890926 2.965241 3.978496 4.355678 1.152931 1.469856 2.446864 2.450212 2.476791 3.030641 4.427542 0.000000 9.805366 4.819525 5.817103 6.725569 3.499445 2.572766 3.718909 3.525008 1.396636 3.858681 5.317804 2.818672 0.000000 8.811728 4.446374 4.988214 6.613574 4.852655 2.531782 3.060378 3.097481 1.400816 3.532911 4.660098 3.773039 2.407929 0.000000 4.032092 5.366839 4.880252 6.374047 5.759350 4.503082 2.951358 5.357499 5.257178 2.567256 1.397903 5.088851 6.303595 5.324143 0.000000 4.025521 6.791839 6.700911 8.027758 5.939976 5.085075 3.853554 6.399634 5.341097 2.509716 1.402367 5.424187 5.965926 5.485181 2.399831 0.000000 10.489824 6.056548 7.009459 8.035728 4.838063 3.852858 4.864877 4.676303 2.425347 4.841033 6.183060 4.212792 1.395782 2.781785 7.236546 6.641206 0.000000 9.566797 5.761127 6.335594 7.939121 5.889122 3.823230 4.379907 4.360394 2.426179 4.584114 5.626171 4.900552 2.782518 1.392340 6.399916 6.212289 2.407449 0.000000 10.146459 1.347535 2.212076 1.324050 3.578191 3.436295 4.016420 2.528351 4.762783 5.328574 6.297393 3.289922 5.503361 5.586383 6.229433 7.605392 6.797643 6.862010 0.000000 10.382754 6.460646 7.236660 8.577172 5.889131 4.347170 5.138563 5.022313 2.808806 5.152811 6.322745 5.083164 2.418283 2.417522 7.283645 6.757060 1.392426 1.395294 7.395362 0.000000 2.734425 6.639001 6.002653 7.457948 7.061751 5.898740 4.345943 6.712092 6.599123 3.847482 2.435929 6.454551 7.622843 6.561021 1.396895 2.781311 8.483054 7.541980 7.462318 8.451407 0.000000 2.735422 7.843293 7.568428 8.922405 7.207142 6.354949 5.006064 7.574294 6.663400 3.806962 2.439174 6.720732 7.339562 6.690868 2.788623 1.390896 7.972683 7.379307 8.651175 7.994573 2.422304 0.000000 9.224051 2.096078 1.320640 1.362036 5.094043 4.357879 4.222455 3.495161 5.761651 5.577089 6.092086 4.629105 6.818543 6.241777 5.560515 7.470077 8.080493 7.597089 2.102205 8.426384 6.564336 8.256507 0.000000 1.770234 7.759181 7.250815 8.653901 7.681004 6.679918 5.185214 7.690332 7.189082 4.312425 2.797255 7.145120 8.055733 7.143253 2.400158 2.395042 8.789963 7.961193 8.570752 8.750767 1.387660 1.392173 7.844037 0.000000 6.841511 2.675895 2.661412 3.910956 3.399940 2.161019 1.091371 2.790141 3.495487 2.163131 2.838425 2.631483 4.570086 4.073530 2.849408 4.191639 5.810546 5.426203 3.478121 6.173590 4.187091 5.200826 3.425444 5.179929 0.000000 6.803563 3.231077 3.137275 5.015453 4.428523 2.155289 1.092292 2.723353 2.835815 2.167462 2.817961 3.373798 4.160222 2.805290 2.911550 4.105231 5.130408 4.106926 4.431010 5.114920 4.215774 5.119572 4.303652 5.145458 1.752785 0.000000 9.299442 2.060195 2.567311 4.203831 4.438040 2.173880 2.824744 1.088097 2.697107 4.221181 5.261478 3.386740 3.898748 2.759442 5.361756 6.521401 4.839697 3.977078 3.310522 4.877716 6.654111 7.625177 3.789853 7.664288 3.183626 2.532615 0.000000 10.396193 2.070146 3.280060 3.945402 3.471918 2.185164 3.512949 1.089856 2.713996 4.754178 6.059077 2.680480 3.377137 3.430379 6.385304 7.248081 4.449104 4.487081 2.704075 4.921021 7.755815 8.483075 4.129391 8.687180 3.764629 3.736568 1.770581 0.000000 6.489123 5.043933 5.362704 6.760429 4.190195 2.789853 2.157294 4.222619 2.668531 1.094107 2.128774 3.391509 3.326536 2.950077 3.310139 2.703076 4.069349 3.767063 5.973907 4.262020 4.479267 4.045030 6.376068 4.753591 3.063232 2.531525 4.368368 4.899874 0.000000 6.490897 4.710829 5.087865 5.984745 3.130022 2.819181 2.157215 4.278680 3.393784 1.096649 2.130570 2.696533 3.873726 4.192396 3.218528 2.815194 4.942878 5.194820 5.313181 5.520462 4.411791 4.121371 5.807304 4.754749 2.502684 3.067828 4.780248 4.942290 1.747402 0.000000 10.116152 4.871262 5.984104 6.538470 2.790763 2.792319 4.008528 3.766708 2.157841 4.097974 5.592957 2.443495 1.083798 3.396919 6.605262 6.221706 2.142745 3.866181 5.304807 3.392449 7.935950 7.612460 6.825383 8.357450 4.681137 4.670504 4.392415 3.508882 3.754967 3.823385 0.000000 8.320907 4.186253 4.446923 6.328019 5.287472 2.721167 2.840256 3.018446 2.160558 3.530774 4.418755 4.145947 3.395546 1.083646 4.821279 5.370636 3.865315 2.140307 5.454822 3.392648 6.002389 6.453900 5.752232 6.710194 3.770043 2.219952 2.392511 3.598000 3.140042 4.379980 4.302429 0.000000 4.866151 4.526024 3.888625 5.461477 5.512979 4.113040 2.591848 4.691677 5.063157 2.807277 2.161893 4.785192 6.231879 5.142736 1.083000 3.393059 7.256837 6.344175 5.405366 7.310675 2.131727 3.871275 4.552707 3.370288 2.255459 2.432190 4.663577 5.758962 3.641037 3.489353 6.533172 4.528869 0.000000 4.873505 7.160065 7.258645 8.499660 5.823243 5.164601 4.189319 6.609457 5.192541 2.688793 2.154411 5.381165 5.577510 5.414395 3.386429 1.085510 6.126365 5.977968 7.939675 6.315725 3.866784 2.138129 8.068403 3.375745 4.676148 4.556933 6.794769 7.342263 2.563818 2.770726 5.792234 5.506455 4.298190 0.000000 11.259340 6.883891 7.918214 8.761533 5.238300 4.718957 5.776855 5.549017 3.402299 5.642206 6.985103 4.819344 2.147790 3.866183 8.114728 7.327801 1.084441 3.393942 7.492911 2.153125 9.345958 8.660997 8.924463 9.571143 6.675639 6.136939 5.808990 5.202498 4.875644 5.587034 2.455160 4.949738 8.185089 6.698286 0.000000 9.683428 6.417051 6.832011 8.604569 6.897213 4.677072 5.038693 5.070678 3.404227 5.246742 6.088960 5.867095 3.866941 2.145531 6.746510 6.623900 3.393140 1.084458 7.598340 2.155143 7.775903 7.666700 8.133403 8.176800 6.072788 4.561673 4.493002 5.261445 4.422129 5.982220 4.950629 2.454102 6.698622 6.455579 4.295041 0.000000 10.851363 2.133980 3.238932 2.153394 3.198712 3.627860 4.507668 2.854475 4.801336 5.691005 6.811555 3.153805 5.279325 5.790693 6.926643 8.043360 6.555666 6.971123 1.078713 7.308719 8.205661 9.172626 3.160211 9.226820 4.100184 5.054648 3.782976 2.650877 6.248651 5.522410 4.916202 5.852796 6.197429 8.248273 7.123399 7.796794 0.000000 11.080515 7.510699 8.274515 9.633939 6.896750 5.431472 6.185068 6.064401 3.893160 6.115064 7.204625 6.137332 3.402185 3.400610 8.189270 7.514359 2.153736 2.155691 8.442786 1.084356 9.294304 8.696792 9.477803 9.506566 7.233632 6.113394 5.864987 5.912286 5.160995 6.480852 4.286801 4.286260 8.269769 7.005173 2.485837 2.486847 8.329146 0.000000 2.874792 6.889268 6.063188 7.508185 7.728950 6.516111 4.964271 7.129587 7.319854 4.722299 3.415263 7.114367 8.429623 7.230058 2.157268 3.864426 9.326904 8.257219 7.683342 9.254171 1.083115 3.403677 6.505916 2.151162 4.658634 4.723745 7.009973 8.203817 5.405140 5.305111 8.753003 6.557906 2.452693 4.949895 10.229002 8.432134 8.517485 10.110005 0.000000 2.874402 8.855719 8.629928 9.947482 7.965106 7.238504 5.967335 8.526665 7.423720 4.664844 3.420130 7.540466 7.972579 7.439190 3.871717 2.155219 8.492034 7.993167 9.645899 8.504715 3.402882 1.083095 9.318627 2.155105 6.212856 6.106732 8.588179 9.395679 4.760215 4.874573 8.229092 7.279818 4.954334 2.467956 9.098198 8.253566 10.118687 9.119235 4.297230 0.000000 9.119946 3.137331 2.101147 2.154811 6.042344 5.283506 4.922242 4.482778 6.681512 6.198972 6.485470 5.596569 7.796274 7.059355 5.740717 7.841939 9.045107 8.415236 3.144023 9.324098 6.558603 8.473203 1.079493 7.891489 4.057220 4.897635 4.645576 5.168324 7.051865 6.477248 7.834479 6.463359 4.698943 8.546316 9.917558 8.875107 4.173416 10.368000 6.324976 9.543447 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2601745 0.1257713 0.0949107 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= 653 653 653 653 653 MxSgAt= 41 MxSgA2= 41. 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 1988.1942055429 41 41 41 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 -0.0447818136 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 662 A 638 A 638 1017 662 88 88 1991.5126390809 41 41 41 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 -0.0450383798 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 662 A 638 A 638 1017 662 88 88 1991.4794548986 41 41 41 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 -0.0450753227 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 662 A 638 A 638 1017 662 88 88 1991.2256775634 41 41 41 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 -0.0449888935 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 662 A 638 A 638 1017 662 88 88 1991.2452256777 41 41 41 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 -0.0449687630 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 662 A 638 A 638 1017 662 88 88 1991.1553134257 41 41 41 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 -0.0449559565 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 662 A 638 A 638 1017 662 88 88 1991.2615260044 41 41 41 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 -0.0449948461 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 662 A 638 A 638 1017 662 88 88 1991.2398262789 41 41 41 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 -0.0449838455 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 662 A 638 A 638 1017 662 88 88 1991.0248783636 41 41 41 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 -0.0449798172 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 662 A 638 A 638 1017 662 88 88 1991.0305590906 41 41 41 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 -0.0449721975 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 662 A 638 A 638 1017 662 88 88 1990.9889647104 41 41 41 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 -0.0449722464 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 662 A 638 A 638 1017 662 88 88 1991.0817707160 41 41 41 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 -0.0449824050 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 662 A 638 A 638 1017 662 88 88 1991.1219688333 41 41 41 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 -0.0449860819 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 662 A 638 A 638 1017 662 88 88 1991.2212188363 41 41 41 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 -0.0449926882 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 662 A 638 A 638 1017 662 88 88 1991.6966762588 41 41 41 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 -0.0450192085 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 662 A 638 A 638 1017 662 88 88 1991.5842871262 41 41 41 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 -0.0450055115 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 662 A 638 A 638 1017 662 88 88 1992.6167149148 41 41 41 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 -0.0449779760 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 662 A 638 A 638 1017 662 88 88 1992.2434484990 41 41 41 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 -0.0449785117 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 662 A 638 A 638 1017 662 88 88 1992.3940038479 41 41 41 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 -0.0450073900 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 662 A 638 A 638 1017 662 88 88 1991.0707665854 41 41 41 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 -0.0449755130 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 662 A 638 A 638 1017 662 88 88 1990.7804591634 41 41 41 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 -0.0450022160 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 662 A 638 A 638 1017 662 88 88 1991.7404652440 41 41 41 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 -0.0450133298 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 662 A 638 A 638 1017 662 88 88 1991.6053782990 41 41 41 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 -0.0449916931 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 662 A 638 A 638 1017 662 88 88 1991.5512464429 41 41 41 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 -0.0449962206 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 662 A 638 A 638 1017 662 88 88 1990.3932592604 41 41 41 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 -0.0448562968 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 662 A 638 A 638 1017 662 88 88 1994.6829525730 41 41 41 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 -0.0451778827 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 662 A 638 A 638 1017 662 88 88 1991.6605738282 41 41 41 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 -0.0449955133 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 662 A 638 A 638 1017 662 88 88 1991.9612147669 41 41 41 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 -0.0450535606 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 662 A 638 A 638 1017 662 88 88 1992.0397161416 41 41 41 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 -0.0450026957 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 662 A 638 A 638 1017 662 88 88 1992.5609695677 41 41 41 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 -0.0450602034 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 662 A 638 A 638 1017 662 88 88 1991.7747025632 41 41 41 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 -0.0449853754 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 662 A 638 A 638 1017 662 88 88 1991.6707564156 41 41 41 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 -0.0449923832 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 662 A 638 A 638 1017 662 88 88 1992.1506288377 41 41 41 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 -0.0450295852 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 662 A 638 A 638 1017 662 88 88 1992.5479595165 41 41 41 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 -0.0450592500 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 662 A 638 A 638 1017 662 88 88 1991.8152194858 41 41 41 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 -0.0450150002 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 662 A 638 A 638 1017 662 88 88 1991.5374627311 41 41 41 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 -0.0449999351 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 662 A 638 A 638 1017 662 88 88 1992.1097122996 41 41 41 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 -0.0450343771 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 662 A 638 A 638 1017 662 88 88 1991.7110945780 41 41 41 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 -0.0449976468 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 662 A 638 A 638 1017 662 88 88 1992.1953155134 41 41 41 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 -0.0450374864 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 662 A 638 A 638 1017 662 88 88 1992.5309493461 41 41 41 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 -0.0450582178 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 662 A 638 A 638 1017 662 88 88 1991.6496640649 41 41 41 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 -0.0449955054 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 662 A 638 A 638 1017 662 88 88 1991.6568495659 41 41 41 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 -0.0449943063 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 662 A 638 A 638 1017 662 88 88 1992.1389174845 41 41 41 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 -0.0450301210 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 662 A 638 A 638 1017 662 88 88 1992.5457227906 41 41 41 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 -0.0450590935 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 662 A 638 A 638 1017 662 88 88 1992.1343640127 41 41 41 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 -0.0450304846 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 662 A 638 A 638 1017 662 88 88 1991.6353912338 41 41 41 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 -0.0449930302 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 662 A 638 A 638 1017 662 88 88 1992.1276962341 41 41 41 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 -0.0450294500 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 662 A 638 A 638 1017 662 88 88 1992.5341443639 41 41 41 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 -0.0450582868 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 662 A 638 A 638 1017 662 88 88 1991.6342228224 41 41 41 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 -0.0449928832 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 662 A 638 A 638 1017 662 88 88 1992.1271063095 41 41 41 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 -0.0450293824 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 662 A 638 A 638 1017 662 88 88 1992.5333624188 41 41 41 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 -0.0450582316 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 662 A 638 A 638 1017 662 88 88 1991.6325948949 41 41 41 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 -0.0449927219 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 662 A 638 A 638 1017 662 88 88 1991.6418939293 41 41 41 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 -0.0449936767 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 662 A 638 A 638 1017 662 88 88 1992.1243174006 41 41 41 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 -0.0450290760 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 662 A 638 A 638 1017 662 88 88 1991.6414846282 41 41 41 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 -0.0449938048 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= 638 RedAO= T EigKep= 1.30D-06 NBF= 638 NBsUse= 633 1.00D-06 EigRej= 9.78D-07 NBFU= 633 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= 654 654 654 654 654 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.24276650184 -1413.46183765741 -0.219071155572 -1413.71100662771 -0.249168970295 -1413.41163165116 0.299374976546 -1413.75103907228 -0.339407421115 -1413.77902126286 -0.027982190579 -1413.77928452579 -0.000263262931 -1413.77929200415 -0.000007478359 -1413.77929349712 -0.000001492970 -1413.77929368036 -0.000000183245 -1413.77929368624 -0.000000005874 -1413.77929368744 -0.000000001202 -1413.77929368739 0.000000000045 -1413.77929368754 -0.000000000147 -1413.77929368741 0.000000000133 -1413.77929369 15 1.409111914668e+03 -7.322351603450e+03 2.492064694915e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. -1.41380441e+00 -2.27482098e+00 -1.51898119e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 17 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.011184810 0.000067801 0.010350894 -0.000994083 -0.001425399 -0.011616280 0.012565149 0.012480714 0.005173716 -0.009687155 -0.006234599 0.009819593 -0.002450021 -0.006577829 0.000432770 -0.000364891 -0.003243224 -0.000654645 0.001105960 0.001729720 0.003951772 -0.001328731 0.005737494 -0.006606498 -0.000358514 0.000691775 0.000011546 0.000898318 -0.001309264 -0.001348649 -0.001026116 -0.000584842 -0.001811441 0.001059219 0.002102630 -0.000611185 -0.001954868 -0.004699611 -0.000808796 0.001115373 0.004419795 0.003057107 -0.004081586 0.003578402 0.001435428 0.000687367 -0.002879966 -0.003658751 -0.000337122 -0.003308700 -0.003494421 0.001910310 0.004072010 -0.000904907 -0.008041911 -0.008452732 -0.011495150 0.001949059 0.001342735 -0.004648721 -0.001317428 0.003283940 0.003642474 0.003737499 -0.003256501 -0.001476192 0.000071773 0.003895038 0.017386839 -0.005271329 -0.000127801 -0.005106232 -0.000782611 -0.000076878 0.000048107 -0.000402598 0.000166695 -0.000179289 0.000755375 -0.000059035 0.000744133 -0.000652433 -0.000997760 -0.000110236 0.000248292 0.000348372 -0.000913087 -0.000478758 -0.000781333 -0.000131011 -0.000427940 -0.000580131 0.001249207 -0.000189173 0.000023095 0.000910617 -0.000643273 0.000222442 -0.000136067 -0.000321615 -0.000661058 -0.001281527 -0.000082980 -0.001076564 -0.001345848 0.000748935 0.001529995 -0.000322883 0.000608722 -0.000085963 -0.000483833 0.000572410 0.000431034 -0.001560826 0.000630002 0.000464890 0.001222461 0.001315484 -0.000415268 0.000542055 0.000031078 0.000245880 0.000727756 0.017386839 0.004045854 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1413.77937253015 -1413.78230451510 -0.002931984950 -1413.78230122569 0.000003289408 -1413.78234466408 -0.000043438391 -1413.78234793497 -0.000003270892 -1413.78234842931 -0.000000494334 -1413.78234851746 -0.000000088158 -1413.78234852127 -0.000000003807 -1413.78234852150 -0.000000000231 -1413.78234852156 -0.000000000061 -1413.78234852164 -0.000000000079 -1413.78234852165 -0.000000000007 -1413.78234852 12 1.408471052112e+03 -7.290201575596e+03 2.476355090473e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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) PT300014.600S Wed Jul 14 09:10:02 2021 -1.36394622e+00 -2.25111232e+00 -1.46501880e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0 1-A -1413.7823485 2.773E-9 3.267E-6 -12.6272972,2.1030499,10.5242472,-7.6171297,-0.0516609,-0.0799449 C01 [X(C19H17Cl1N4)] 0.2847247 1.546001 -2.5696203 -0.000005211 0.000004448 0.000007971 -0.000001965 -0.000002767 -0.000005097 -0.000003795 -0.000003334 -0.000003183 -0.000002960 -0.000003731 -0.000005064 0.000002897 -0.000001439 -0.000003430 0.000002882 -0.000000957 -0.000001044 -0.000002958 -0.000000154 -0.000001366 0.000000079 -0.000001906 -0.000000847 0.000003069 0.000000106 -0.000000610 0.000000544 0.000000621 0.000001303 -0.000000839 0.000001186 0.000002754 0.000001565 -0.000001694 -0.000001256 0.000004405 -0.000000299 -0.000001303 0.000001149 -0.000000883 0.000000328 -0.000003406 0.000001621 0.000002683 -0.000000979 0.000003288 0.000004605 0.000006490 -0.000000654 -0.000000358 0.000003384 0.000000234 0.000000586 -0.000001286 -0.000002195 -0.000006821 0.000005631 0.000000107 0.000000274 -0.000003932 0.000002330 0.000004214 -0.000001521 0.000004015 0.000007599 -0.000005036 -0.000001334 -0.000007419 -0.000004776 0.000002773 0.000004256 -0.000001974 -0.000000058 -0.000000713 -0.000001116 0.000000516 0.000000312 -0.000000415 -0.000001244 -0.000003855 0.000000954 -0.000002302 -0.000004954 0.000001650 0.000001076 0.000002364 0.000001301 0.000000400 0.000001064 0.000005595 -0.000001238 -0.000002068 0.000000417 -0.000000279 0.000000098 -0.000004114 0.000000952 0.000001463 0.000001483 0.000002486 0.000005218 0.000007928 -0.000000570 -0.000000570 0.000003032 0.000000422 0.000001318 -0.000000405 -0.000003447 -0.000006167 0.000006809 0.000000193 0.000001025 -0.000006900 0.000002290 0.000003963 -0.000001075 0.000003794 0.000007427 -0.000006601 -0.000002374 -0.000004702 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-CIBELES2-154 PAULAPLA Optimization fenbuconazole CONF86 octanol EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization fenbuconazole CONF86 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF86/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7702 1.3622 1.4539 1.3475 1.3206 1.324 1.362 1.1529 1.5579 1.5672 1.5389 1.4699 1.5281 1.0914 1.0923 1.0881 1.0899 1.3966 1.4008 1.5162 1.0941 1.0966 1.3979 1.4024 1.3958 1.0838 1.3923 1.0836 1.3969 1.083 1.3909 1.0855 1.3924 1.0844 1.3953 1.0845 1.0787 1.0844 1.3877 1.0831 1.3922 1.0831 1.0795 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.5978 109.4422 128.941 102.749 102.9945 110.9705 112.4629 107.7931 107.2089 107.5227 110.7921 113.5157 108.0166 107.5281 110.2232 110.512 106.7738 114.5339 107.4073 108.0857 108.5652 109.3385 108.7716 122.3548 118.8375 118.8035 115.1821 109.602 109.4475 108.1927 108.1868 105.8078 123.4721 118.5639 117.9627 120.5805 120.3809 119.0377 120.596 120.2935 119.1096 121.2888 120.72 117.9912 121.673 119.4417 118.8853 120.2986 119.4582 120.2431 120.2768 119.5347 120.1884 110.1789 122.7892 127.0318 119.4443 120.3076 120.2481 119.073 120.3582 120.5687 118.7626 120.6789 120.5584 114.6353 121.8697 123.4937 119.4798 119.2803 121.2398 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A72 A73 5 5 12 12 6 6 1 1 -1 -2 179.4564 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 182.5106 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 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 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 21 -178.6186 -0.0688 88.9112 -31.7448 -148.9486 -89.3306 150.0135 32.8097 0.0998 -180.0 178.5117 -1.5881 0.0173 -179.5837 -0.0828 -179.9777 0.0403 179.634 -176.3415 61.1143 -53.7817 -56.254 -178.7981 66.3058 66.1652 -56.3789 -171.2749 -55.8444 64.1691 -177.3003 -179.0108 -58.9973 59.5333 61.8136 -178.1729 -59.6423 127.3732 -53.3816 -110.3861 68.859 6.663 -174.0918 178.0852 55.8314 -59.789 -60.5983 177.1479 61.5275 57.1893 -65.0644 179.3151 179.4586 -0.8755 0.2132 179.8791 -179.438 0.9124 -0.1657 -179.8153 8.5039 -171.9108 131.5112 -48.9035 -114.2971 65.2882 179.5635 -0.437 -0.0242 179.9753 -179.5165 0.5224 0.0919 -179.8692 -0.1008 179.7695 -179.7711 0.0991 0.0052 -179.833 179.6589 -0.1793 -0.0301 179.9561 179.9704 -0.0434 -0.1028 -179.9724 179.8585 -0.0111 -0.0625 179.8854 -179.9317 0.0162 0.1098 -179.8381 179.9469 -0.0009 179.9141 0.0195 -0.0721 -179.9667 -179.8492 0.0456 0.0206 179.9154 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00035 0.00260 0.00345 0.00485 0.00583 0.00667 0.00882 0.01585 0.01622 0.01712 0.01724 0.01769 0.01783 0.02072 0.02168 0.02261 0.02327 0.02357 0.02474 0.02562 0.02666 0.02669 0.02850 0.02866 0.02895 0.02900 0.03665 0.03865 0.03885 0.04144 0.04269 0.04271 0.05069 0.05804 0.05869 0.06155 0.06811 0.07294 0.07424 0.07607 0.08620 0.08755 0.08983 0.10842 0.10900 0.11083 0.11328 0.11630 0.11655 0.11699 0.11995 0.12098 0.12221 0.12696 0.12775 0.13006 0.14123 0.15082 0.17445 0.17846 0.18399 0.18808 0.18961 0.19260 0.19377 0.19621 0.20241 0.20402 0.21850 0.23175 0.23357 0.24782 0.25351 0.25531 0.25800 0.26403 0.28265 0.29365 0.29818 0.30781 0.31665 0.32365 0.32771 0.33414 0.33667 0.34065 0.34182 0.34428 0.34634 0.35089 0.35363 0.35519 0.35606 0.35760 0.35940 0.36096 0.36113 0.36236 0.36892 0.37270 0.37322 0.38055 0.40243 0.40975 0.41119 0.42272 0.43152 0.44281 0.46172 0.46301 0.46544 0.46639 0.49909 0.50224 0.50286 0.55678 1.24631 Angle between quadratic step and forces= 79.08 degrees. 1 2 0.00007037 0.00000000 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 3.34526 2.57411 2.74752 2.54647 2.49565 2.50209 2.57387 2.17872 2.94406 2.96149 2.90806 2.77763 2.88767 2.06239 2.06413 2.05621 2.05953 2.63926 2.64716 2.86515 2.06756 2.07237 2.64165 2.65009 2.63764 2.04808 2.63114 2.04779 2.63975 2.04657 2.62841 2.05132 2.63130 2.04930 2.63672 2.04933 2.03847 2.04914 2.62230 2.04679 2.63083 2.04675 2.03995 2.12228 1.91013 2.25045 1.79331 1.79759 1.93680 1.96285 1.88134 1.87115 1.87663 1.93369 1.98122 1.88524 1.87672 1.92376 1.92880 1.86355 1.99899 1.87461 1.88645 1.89482 1.90832 1.89842 2.13549 2.07411 2.07351 2.01031 1.91292 1.91022 1.88832 1.88822 1.84669 2.15500 2.06933 2.05884 2.10453 2.10104 2.07760 2.10480 2.09952 2.07886 2.11689 2.10696 2.05934 2.12359 2.08465 2.07494 2.09961 2.08494 2.09864 2.09923 2.08627 2.09768 1.92298 2.14308 2.21712 2.08470 2.09976 2.09873 2.07822 2.10065 2.10432 2.07280 2.10624 2.10414 2.00076 2.12703 2.15537 2.08532 2.08183 2.11603 3.13211 3.18541 -3.11748 -0.00120 1.55179 -0.55405 -2.59964 -1.55911 2.61823 0.57264 0.00174 -3.14159 3.11562 -0.02772 0.00030 -3.13433 -0.00144 -3.14120 0.00070 3.13520 -3.07774 1.06665 -0.93867 -0.98182 -3.12062 1.15725 1.15480 -0.98400 -2.98931 -0.97467 1.11996 -3.09447 -3.12433 -1.02970 1.03905 1.07885 -3.10970 -1.04095 2.22308 -0.93169 -1.92660 1.20182 0.11629 -3.03848 3.10817 0.97444 -1.04352 -1.05764 3.09181 1.07386 0.99814 -1.13559 3.12964 3.13214 -0.01528 0.00372 3.13948 -3.13178 0.01592 -0.00289 -3.13837 0.14842 -3.00041 2.29530 -0.85353 -1.99486 1.13949 3.13397 -0.00763 -0.00042 3.14116 -3.13315 0.00912 0.00160 -3.13931 -0.00176 3.13757 -3.13760 0.00173 0.00009 -3.13868 3.13564 -0.00313 -0.00053 3.14083 3.14108 -0.00076 -0.00179 -3.14111 3.13912 -0.00019 -0.00109 3.13959 -3.14040 0.00028 0.00192 -3.13877 3.14067 -0.00002 3.14009 0.00034 -0.00126 -3.14101 -3.13896 0.00080 0.00036 3.14012 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 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-0.00001 -0.00001 0.00000 0.00000 0.00001 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 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00002 0.00000 0.00000 -0.00000 0.00000 0.00001 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 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00003 -0.00003 -0.00001 -0.00002 -0.00002 -0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 -0.00002 -0.00004 0.00009 0.00006 0.00008 0.00005 0.00008 0.00005 -0.00004 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 0.00000 0.00000 0.00003 0.00003 -0.00000 -0.00000 0.00007 0.00007 0.00007 0.00006 0.00007 0.00006 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -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 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 3.34526 2.57411 2.74751 2.54647 2.49564 2.50209 2.57387 2.17872 2.94405 2.96149 2.90805 2.77763 2.88767 2.06239 2.06413 2.05621 2.05953 2.63926 2.64716 2.86514 2.06756 2.07237 2.64165 2.65009 2.63764 2.04808 2.63114 2.04779 2.63975 2.04657 2.62841 2.05132 2.63130 2.04930 2.63672 2.04933 2.03847 2.04914 2.62230 2.04679 2.63082 2.04675 2.03995 2.12228 1.91013 2.25045 1.79331 1.79759 1.93680 1.96286 1.88135 1.87113 1.87663 1.93369 1.98122 1.88525 1.87673 1.92376 1.92879 1.86355 1.99899 1.87462 1.88645 1.89481 1.90831 1.89842 2.13550 2.07410 2.07351 2.01031 1.91291 1.91022 1.88832 1.88822 1.84669 2.15499 2.06933 2.05884 2.10453 2.10105 2.07760 2.10480 2.09952 2.07886 2.11689 2.10696 2.05934 2.12359 2.08465 2.07494 2.09961 2.08494 2.09864 2.09923 2.08627 2.09768 1.92298 2.14308 2.21712 2.08470 2.09976 2.09873 2.07822 2.10064 2.10433 2.07280 2.10624 2.10414 2.00077 2.12703 2.15537 2.08531 2.08183 2.11604 3.13211 3.18540 -3.11748 -0.00121 1.55176 -0.55409 -2.59968 -1.55914 2.61820 0.57261 0.00174 -3.14159 3.11561 -0.02772 0.00031 -3.13433 -0.00144 -3.14120 0.00069 3.13520 -3.07775 1.06663 -0.93868 -0.98184 -3.12064 1.15723 1.15479 -0.98402 -2.98933 -0.97471 1.11993 -3.09451 -3.12437 -1.02973 1.03901 1.07881 -3.10973 -1.04099 2.22317 -0.93163 -1.92652 1.20187 0.11637 -3.03843 3.10814 0.97441 -1.04355 -1.05767 3.09179 1.07383 0.99810 -1.13562 3.12960 3.13212 -0.01531 0.00372 3.13948 -3.13176 0.01595 -0.00289 -3.13837 0.14849 -3.00034 2.29537 -0.85346 -1.99479 1.13956 3.13397 -0.00763 -0.00042 3.14116 -3.13315 0.00912 0.00161 -3.13931 -0.00176 3.13757 -3.13760 0.00173 0.00009 -3.13867 3.13564 -0.00313 -0.00053 3.14083 3.14108 -0.00075 -0.00180 -3.14112 3.13912 -0.00019 -0.00109 3.13959 -3.14040 0.00028 0.00191 -3.13877 3.14066 -0.00002 3.14009 0.00034 -0.00127 -3.14102 -3.13896 0.00080 0.00037 3.14012 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000337 0.000070 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.911988e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 2 2 2 3 4 4 5 6 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 24 3 8 19 23 19 23 12 7 8 9 12 10 25 26 27 28 13 14 11 29 30 15 16 17 31 18 32 21 33 22 34 20 35 20 36 37 38 24 39 24 40 41 1.7702 1.3622 1.4539 1.3475 1.3206 1.324 1.362 1.1529 1.5579 1.5672 1.5389 1.4699 1.5281 1.0914 1.0923 1.0881 1.0899 1.3966 1.4008 1.5162 1.0941 1.0966 1.3979 1.4024 1.3958 1.0838 1.3923 1.0836 1.3969 1.083 1.3909 1.0855 1.3924 1.0844 1.3953 1.0845 1.0787 1.0844 1.3877 1.0831 1.3922 1.0831 1.0795 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 3 3 8 2 19 7 7 7 8 8 9 6 6 6 10 10 25 2 2 2 6 6 27 6 6 13 7 7 7 11 11 29 10 10 15 9 9 17 9 9 18 11 11 21 11 11 22 13 13 20 14 14 20 2 2 4 17 17 18 15 15 24 16 16 24 3 3 4 1 1 21 2 2 2 3 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 8 19 19 23 23 8 9 12 9 12 12 10 25 26 25 26 26 6 27 28 27 28 28 13 14 14 11 29 30 29 30 30 15 16 16 17 31 31 18 32 32 21 33 33 22 34 34 20 35 35 20 36 36 4 37 37 18 38 38 24 39 39 24 40 40 4 41 41 21 22 22 121.5978 109.4422 128.941 102.749 102.9945 110.9705 112.4629 107.7931 107.2089 107.5227 110.7921 113.5157 108.0166 107.5281 110.2232 110.512 106.7738 114.5339 107.4073 108.0857 108.5652 109.3385 108.7716 122.3548 118.8375 118.8035 115.1821 109.602 109.4475 108.1927 108.1868 105.8078 123.4721 118.5639 117.9627 120.5805 120.3809 119.0377 120.596 120.2935 119.1096 121.2888 120.72 117.9912 121.673 119.4417 118.8853 120.2986 119.4582 120.2431 120.2768 119.5347 120.1884 110.1789 122.7892 127.0318 119.4443 120.3076 120.2481 119.073 120.3582 120.5687 118.7626 120.6789 120.5584 114.6353 121.8697 123.4937 119.4798 119.2803 121.2398 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A72 5 12 6 1 -1 179.4564 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 8 19 3 3 3 19 19 19 3 3 8 8 2 2 23 23 19 19 8 8 8 9 9 9 12 12 12 7 7 7 9 9 9 12 12 12 7 7 8 8 12 12 6 6 6 25 25 25 26 26 26 6 6 14 14 6 6 13 13 7 7 29 29 30 30 10 10 16 16 10 10 15 15 9 9 31 31 9 9 32 32 11 11 33 33 11 11 34 34 13 13 35 35 14 14 36 36 15 15 39 39 16 16 40 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 3 3 8 8 8 8 8 8 19 19 19 19 23 23 19 19 23 23 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 13 13 13 13 14 14 14 14 11 11 11 11 11 11 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 20 20 20 20 20 20 20 20 24 24 24 24 24 24 24 23 23 6 27 28 6 27 28 4 37 4 37 4 41 2 37 3 41 10 25 26 10 25 26 10 25 26 2 27 28 2 27 28 2 27 28 13 14 13 14 13 14 11 29 30 11 29 30 11 29 30 17 31 17 31 18 32 18 32 15 16 15 16 15 16 21 33 21 33 22 34 22 34 20 35 20 35 20 36 20 36 24 39 24 39 24 40 24 40 18 38 18 38 17 38 17 38 1 22 1 22 1 21 1 -178.6186 -0.0688 88.9112 -31.7448 -148.9486 -89.3306 150.0135 32.8097 0.0998 -180.0 178.5117 -1.5881 0.0173 -179.5837 -0.0828 -179.9777 0.0403 179.634 -176.3415 61.1143 -53.7817 -56.254 -178.7981 66.3058 66.1652 -56.3789 -171.2749 -55.8444 64.1691 -177.3003 -179.0108 -58.9973 59.5333 61.8136 -178.1729 -59.6423 127.3732 -53.3816 -110.3861 68.859 6.663 -174.0918 178.0852 55.8314 -59.789 -60.5983 177.1479 61.5275 57.1893 -65.0644 179.3151 179.4586 -0.8755 0.2132 179.8791 -179.438 0.9124 -0.1657 -179.8153 8.5039 -171.9108 131.5112 -48.9035 -114.2971 65.2882 179.5635 -0.437 -0.0242 179.9753 -179.5165 0.5224 0.0919 -179.8692 -0.1008 179.7695 -179.7711 0.0991 0.0052 -179.833 179.6589 -0.1793 -0.0301 179.9561 179.9704 -0.0434 -0.1028 -179.9724 179.8585 -0.0111 -0.0625 179.8854 -179.9317 0.0162 0.1098 -179.8381 179.9469 -0.0009 179.9141 0.0195 -0.0721 -179.9667 -179.8492 0.0456 0.0206 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 662 A 638 A 638 1017 662 88 88 1991.6414846282 41 41 41 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 -0.0449938048 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 9.361995 0.000000 8.726927 1.362160 0.000000 10.100399 2.190865 2.258058 0.000000 9.390101 3.664012 4.703699 4.560868 0.000000 8.428578 2.542065 3.355433 4.471031 2.622230 0.000000 6.914358 3.024809 3.222731 4.686116 3.426382 1.557931 0.000000 9.376355 1.453924 2.458603 3.608489 3.423888 1.567154 2.575014 0.000000 8.935234 3.833402 4.649731 5.889037 3.499261 1.538878 2.574366 2.500226 0.000000 6.082492 4.482651 4.687280 5.976811 3.769104 2.581080 1.528090 3.954990 3.060277 0.000000 4.567487 5.443683 5.300821 6.695832 5.068648 3.956306 2.570107 5.143216 4.467492 1.516170 0.000000 8.890926 2.965241 3.978496 4.355678 1.152931 1.469856 2.446864 2.450212 2.476791 3.030641 4.427542 0.000000 9.805366 4.819525 5.817103 6.725569 3.499445 2.572766 3.718909 3.525008 1.396636 3.858681 5.317804 2.818672 0.000000 8.811728 4.446374 4.988214 6.613574 4.852655 2.531782 3.060378 3.097481 1.400816 3.532911 4.660098 3.773039 2.407929 0.000000 4.032092 5.366839 4.880252 6.374047 5.759350 4.503082 2.951358 5.357499 5.257178 2.567256 1.397903 5.088851 6.303595 5.324143 0.000000 4.025521 6.791839 6.700911 8.027758 5.939976 5.085075 3.853554 6.399634 5.341097 2.509716 1.402367 5.424187 5.965926 5.485181 2.399831 0.000000 10.489824 6.056548 7.009459 8.035728 4.838063 3.852858 4.864877 4.676303 2.425347 4.841033 6.183060 4.212792 1.395782 2.781785 7.236546 6.641206 0.000000 9.566797 5.761127 6.335594 7.939121 5.889122 3.823230 4.379907 4.360394 2.426179 4.584114 5.626171 4.900552 2.782518 1.392340 6.399916 6.212289 2.407449 0.000000 10.146459 1.347535 2.212076 1.324050 3.578191 3.436295 4.016420 2.528351 4.762783 5.328574 6.297393 3.289922 5.503361 5.586383 6.229433 7.605392 6.797643 6.862010 0.000000 10.382754 6.460646 7.236660 8.577172 5.889131 4.347170 5.138563 5.022313 2.808806 5.152811 6.322745 5.083164 2.418283 2.417522 7.283645 6.757060 1.392426 1.395294 7.395362 0.000000 2.734425 6.639001 6.002653 7.457948 7.061751 5.898740 4.345943 6.712092 6.599123 3.847482 2.435929 6.454551 7.622843 6.561021 1.396895 2.781311 8.483054 7.541980 7.462318 8.451407 0.000000 2.735422 7.843293 7.568428 8.922405 7.207142 6.354949 5.006064 7.574294 6.663400 3.806962 2.439174 6.720732 7.339562 6.690868 2.788623 1.390896 7.972683 7.379307 8.651175 7.994573 2.422304 0.000000 9.224051 2.096078 1.320640 1.362036 5.094043 4.357879 4.222455 3.495161 5.761651 5.577089 6.092086 4.629105 6.818543 6.241777 5.560515 7.470077 8.080493 7.597089 2.102205 8.426384 6.564336 8.256507 0.000000 1.770234 7.759181 7.250815 8.653901 7.681004 6.679918 5.185214 7.690332 7.189082 4.312425 2.797255 7.145120 8.055733 7.143253 2.400158 2.395042 8.789963 7.961193 8.570752 8.750767 1.387660 1.392173 7.844037 0.000000 6.841511 2.675895 2.661412 3.910956 3.399940 2.161019 1.091371 2.790141 3.495487 2.163131 2.838425 2.631483 4.570086 4.073530 2.849408 4.191639 5.810546 5.426203 3.478121 6.173590 4.187091 5.200826 3.425444 5.179929 0.000000 6.803563 3.231077 3.137275 5.015453 4.428523 2.155289 1.092292 2.723353 2.835815 2.167462 2.817961 3.373798 4.160222 2.805290 2.911550 4.105231 5.130408 4.106926 4.431010 5.114920 4.215774 5.119572 4.303652 5.145458 1.752785 0.000000 9.299442 2.060195 2.567311 4.203831 4.438040 2.173880 2.824744 1.088097 2.697107 4.221181 5.261478 3.386740 3.898748 2.759442 5.361756 6.521401 4.839697 3.977078 3.310522 4.877716 6.654111 7.625177 3.789853 7.664288 3.183626 2.532615 0.000000 10.396193 2.070146 3.280060 3.945402 3.471918 2.185164 3.512949 1.089856 2.713996 4.754178 6.059077 2.680480 3.377137 3.430379 6.385304 7.248081 4.449104 4.487081 2.704075 4.921021 7.755815 8.483075 4.129391 8.687180 3.764629 3.736568 1.770581 0.000000 6.489123 5.043933 5.362704 6.760429 4.190195 2.789853 2.157294 4.222619 2.668531 1.094107 2.128774 3.391509 3.326536 2.950077 3.310139 2.703076 4.069349 3.767063 5.973907 4.262020 4.479267 4.045030 6.376068 4.753591 3.063232 2.531525 4.368368 4.899874 0.000000 6.490897 4.710829 5.087865 5.984745 3.130022 2.819181 2.157215 4.278680 3.393784 1.096649 2.130570 2.696533 3.873726 4.192396 3.218528 2.815194 4.942878 5.194820 5.313181 5.520462 4.411791 4.121371 5.807304 4.754749 2.502684 3.067828 4.780248 4.942290 1.747402 0.000000 10.116152 4.871262 5.984104 6.538470 2.790763 2.792319 4.008528 3.766708 2.157841 4.097974 5.592957 2.443495 1.083798 3.396919 6.605262 6.221706 2.142745 3.866181 5.304807 3.392449 7.935950 7.612460 6.825383 8.357450 4.681137 4.670504 4.392415 3.508882 3.754967 3.823385 0.000000 8.320907 4.186253 4.446923 6.328019 5.287472 2.721167 2.840256 3.018446 2.160558 3.530774 4.418755 4.145947 3.395546 1.083646 4.821279 5.370636 3.865315 2.140307 5.454822 3.392648 6.002389 6.453900 5.752232 6.710194 3.770043 2.219952 2.392511 3.598000 3.140042 4.379980 4.302429 0.000000 4.866151 4.526024 3.888625 5.461477 5.512979 4.113040 2.591848 4.691677 5.063157 2.807277 2.161893 4.785192 6.231879 5.142736 1.083000 3.393059 7.256837 6.344175 5.405366 7.310675 2.131727 3.871275 4.552707 3.370288 2.255459 2.432190 4.663577 5.758962 3.641037 3.489353 6.533172 4.528869 0.000000 4.873505 7.160065 7.258645 8.499660 5.823243 5.164601 4.189319 6.609457 5.192541 2.688793 2.154411 5.381165 5.577510 5.414395 3.386429 1.085510 6.126365 5.977968 7.939675 6.315725 3.866784 2.138129 8.068403 3.375745 4.676148 4.556933 6.794769 7.342263 2.563818 2.770726 5.792234 5.506455 4.298190 0.000000 11.259340 6.883891 7.918214 8.761533 5.238300 4.718957 5.776855 5.549017 3.402299 5.642206 6.985103 4.819344 2.147790 3.866183 8.114728 7.327801 1.084441 3.393942 7.492911 2.153125 9.345958 8.660997 8.924463 9.571143 6.675639 6.136939 5.808990 5.202498 4.875644 5.587034 2.455160 4.949738 8.185089 6.698286 0.000000 9.683428 6.417051 6.832011 8.604569 6.897213 4.677072 5.038693 5.070678 3.404227 5.246742 6.088960 5.867095 3.866941 2.145531 6.746510 6.623900 3.393140 1.084458 7.598340 2.155143 7.775903 7.666700 8.133403 8.176800 6.072788 4.561673 4.493002 5.261445 4.422129 5.982220 4.950629 2.454102 6.698622 6.455579 4.295041 0.000000 10.851363 2.133980 3.238932 2.153394 3.198712 3.627860 4.507668 2.854475 4.801336 5.691005 6.811555 3.153805 5.279325 5.790693 6.926643 8.043360 6.555666 6.971123 1.078713 7.308719 8.205661 9.172626 3.160211 9.226820 4.100184 5.054648 3.782976 2.650877 6.248651 5.522410 4.916202 5.852796 6.197429 8.248273 7.123399 7.796794 0.000000 11.080515 7.510699 8.274515 9.633939 6.896750 5.431472 6.185068 6.064401 3.893160 6.115064 7.204625 6.137332 3.402185 3.400610 8.189270 7.514359 2.153736 2.155691 8.442786 1.084356 9.294304 8.696792 9.477803 9.506566 7.233632 6.113394 5.864987 5.912286 5.160995 6.480852 4.286801 4.286260 8.269769 7.005173 2.485837 2.486847 8.329146 0.000000 2.874792 6.889268 6.063188 7.508185 7.728950 6.516111 4.964271 7.129587 7.319854 4.722299 3.415263 7.114367 8.429623 7.230058 2.157268 3.864426 9.326904 8.257219 7.683342 9.254171 1.083115 3.403677 6.505916 2.151162 4.658634 4.723745 7.009973 8.203817 5.405140 5.305111 8.753003 6.557906 2.452693 4.949895 10.229002 8.432134 8.517485 10.110005 0.000000 2.874402 8.855719 8.629928 9.947482 7.965106 7.238504 5.967335 8.526665 7.423720 4.664844 3.420130 7.540466 7.972579 7.439190 3.871717 2.155219 8.492034 7.993167 9.645899 8.504715 3.402882 1.083095 9.318627 2.155105 6.212856 6.106732 8.588179 9.395679 4.760215 4.874573 8.229092 7.279818 4.954334 2.467956 9.098198 8.253566 10.118687 9.119235 4.297230 0.000000 9.119946 3.137331 2.101147 2.154811 6.042344 5.283506 4.922242 4.482778 6.681512 6.198972 6.485470 5.596569 7.796274 7.059355 5.740717 7.841939 9.045107 8.415236 3.144023 9.324098 6.558603 8.473203 1.079493 7.891489 4.057220 4.897635 4.645576 5.168324 7.051865 6.477248 7.834479 6.463359 4.698943 8.546316 9.917558 8.875107 4.173416 10.368000 6.324976 9.543447 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2601745 0.1257713 0.0949107 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= 638 RedAO= T EigKep= 1.30D-06 NBF= 638 NBsUse= 633 1.00D-06 EigRej= 9.78D-07 NBFU= 633 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= 654 654 654 654 654 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78234852159 -1413.78234852 1 1.408471052508e+03 -7.290201579922e+03 2.476355094402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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. 12674 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= 780000000 NMat= 123 IRICut= 307 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 4.80D-14 1.00D-09 XBig12= 2.70D+02 5.64D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 4.80D-14 1.00D-09 XBig12= 5.10D+01 8.13D-01. 123 vectors produced by pass 2 Test12= 4.80D-14 1.00D-09 XBig12= 1.01D+00 5.32D-02. 123 vectors produced by pass 3 Test12= 4.80D-14 1.00D-09 XBig12= 3.75D-03 3.73D-03. 123 vectors produced by pass 4 Test12= 4.80D-14 1.00D-09 XBig12= 8.77D-06 2.12D-04. 119 vectors produced by pass 5 Test12= 4.80D-14 1.00D-09 XBig12= 1.56D-08 9.32D-06. 49 vectors produced by pass 6 Test12= 4.80D-14 1.00D-09 XBig12= 2.36D-11 4.45D-07. 4 vectors produced by pass 7 Test12= 4.80D-14 1.00D-09 XBig12= 2.86D-14 2.31D-08. 1 vectors produced by pass 8 Test12= 4.80D-14 1.00D-09 XBig12= 3.99D-17 1.06D-09. InvSVY: IOpt=1 It= 1 EMax= 5.68D-14 Solved reduced A of dimension 788 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 338.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 346.234 25.396 366.390 -38.458 -9.221 302.026 374.296 26.738 405.034 -50.927 -11.547 366.198 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT61802.300S Wed Jul 14 10:14:30 2021 -1.36394636e+00 -2.25111224e+00 -1.46501896e+00 3.46233998e+02 2.53964835e+01 3.66390025e+02 -3.84577971e+01 -9.22086328e+00 3.02025919e+02 -0.0014 -0.0009 0.0010 1.5728 6.4184 10.1484 20.1510 29.0559 33.6962 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 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AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF86/ #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 fenbuconazole CONF86 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 1991.6414846282 41 41 41 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 -0.0449938048 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.361995 0.000000 8.726927 1.362160 0.000000 10.100399 2.190865 2.258058 0.000000 9.390101 3.664012 4.703699 4.560868 0.000000 8.428578 2.542065 3.355433 4.471031 2.622230 0.000000 6.914358 3.024809 3.222731 4.686116 3.426382 1.557931 0.000000 9.376355 1.453924 2.458603 3.608489 3.423888 1.567154 2.575014 0.000000 8.935234 3.833402 4.649731 5.889037 3.499261 1.538878 2.574366 2.500226 0.000000 6.082492 4.482651 4.687280 5.976811 3.769104 2.581080 1.528090 3.954990 3.060277 0.000000 4.567487 5.443683 5.300821 6.695832 5.068648 3.956306 2.570107 5.143216 4.467492 1.516170 0.000000 8.890926 2.965241 3.978496 4.355678 1.152931 1.469856 2.446864 2.450212 2.476791 3.030641 4.427542 0.000000 9.805366 4.819525 5.817103 6.725569 3.499445 2.572766 3.718909 3.525008 1.396636 3.858681 5.317804 2.818672 0.000000 8.811728 4.446374 4.988214 6.613574 4.852655 2.531782 3.060378 3.097481 1.400816 3.532911 4.660098 3.773039 2.407929 0.000000 4.032092 5.366839 4.880252 6.374047 5.759350 4.503082 2.951358 5.357499 5.257178 2.567256 1.397903 5.088851 6.303595 5.324143 0.000000 4.025521 6.791839 6.700911 8.027758 5.939976 5.085075 3.853554 6.399634 5.341097 2.509716 1.402367 5.424187 5.965926 5.485181 2.399831 0.000000 10.489824 6.056548 7.009459 8.035728 4.838063 3.852858 4.864877 4.676303 2.425347 4.841033 6.183060 4.212792 1.395782 2.781785 7.236546 6.641206 0.000000 9.566797 5.761127 6.335594 7.939121 5.889122 3.823230 4.379907 4.360394 2.426179 4.584114 5.626171 4.900552 2.782518 1.392340 6.399916 6.212289 2.407449 0.000000 10.146459 1.347535 2.212076 1.324050 3.578191 3.436295 4.016420 2.528351 4.762783 5.328574 6.297393 3.289922 5.503361 5.586383 6.229433 7.605392 6.797643 6.862010 0.000000 10.382754 6.460646 7.236660 8.577172 5.889131 4.347170 5.138563 5.022313 2.808806 5.152811 6.322745 5.083164 2.418283 2.417522 7.283645 6.757060 1.392426 1.395294 7.395362 0.000000 2.734425 6.639001 6.002653 7.457948 7.061751 5.898740 4.345943 6.712092 6.599123 3.847482 2.435929 6.454551 7.622843 6.561021 1.396895 2.781311 8.483054 7.541980 7.462318 8.451407 0.000000 2.735422 7.843293 7.568428 8.922405 7.207142 6.354949 5.006064 7.574294 6.663400 3.806962 2.439174 6.720732 7.339562 6.690868 2.788623 1.390896 7.972683 7.379307 8.651175 7.994573 2.422304 0.000000 9.224051 2.096078 1.320640 1.362036 5.094043 4.357879 4.222455 3.495161 5.761651 5.577089 6.092086 4.629105 6.818543 6.241777 5.560515 7.470077 8.080493 7.597089 2.102205 8.426384 6.564336 8.256507 0.000000 1.770234 7.759181 7.250815 8.653901 7.681004 6.679918 5.185214 7.690332 7.189082 4.312425 2.797255 7.145120 8.055733 7.143253 2.400158 2.395042 8.789963 7.961193 8.570752 8.750767 1.387660 1.392173 7.844037 0.000000 6.841511 2.675895 2.661412 3.910956 3.399940 2.161019 1.091371 2.790141 3.495487 2.163131 2.838425 2.631483 4.570086 4.073530 2.849408 4.191639 5.810546 5.426203 3.478121 6.173590 4.187091 5.200826 3.425444 5.179929 0.000000 6.803563 3.231077 3.137275 5.015453 4.428523 2.155289 1.092292 2.723353 2.835815 2.167462 2.817961 3.373798 4.160222 2.805290 2.911550 4.105231 5.130408 4.106926 4.431010 5.114920 4.215774 5.119572 4.303652 5.145458 1.752785 0.000000 9.299442 2.060195 2.567311 4.203831 4.438040 2.173880 2.824744 1.088097 2.697107 4.221181 5.261478 3.386740 3.898748 2.759442 5.361756 6.521401 4.839697 3.977078 3.310522 4.877716 6.654111 7.625177 3.789853 7.664288 3.183626 2.532615 0.000000 10.396193 2.070146 3.280060 3.945402 3.471918 2.185164 3.512949 1.089856 2.713996 4.754178 6.059077 2.680480 3.377137 3.430379 6.385304 7.248081 4.449104 4.487081 2.704075 4.921021 7.755815 8.483075 4.129391 8.687180 3.764629 3.736568 1.770581 0.000000 6.489123 5.043933 5.362704 6.760429 4.190195 2.789853 2.157294 4.222619 2.668531 1.094107 2.128774 3.391509 3.326536 2.950077 3.310139 2.703076 4.069349 3.767063 5.973907 4.262020 4.479267 4.045030 6.376068 4.753591 3.063232 2.531525 4.368368 4.899874 0.000000 6.490897 4.710829 5.087865 5.984745 3.130022 2.819181 2.157215 4.278680 3.393784 1.096649 2.130570 2.696533 3.873726 4.192396 3.218528 2.815194 4.942878 5.194820 5.313181 5.520462 4.411791 4.121371 5.807304 4.754749 2.502684 3.067828 4.780248 4.942290 1.747402 0.000000 10.116152 4.871262 5.984104 6.538470 2.790763 2.792319 4.008528 3.766708 2.157841 4.097974 5.592957 2.443495 1.083798 3.396919 6.605262 6.221706 2.142745 3.866181 5.304807 3.392449 7.935950 7.612460 6.825383 8.357450 4.681137 4.670504 4.392415 3.508882 3.754967 3.823385 0.000000 8.320907 4.186253 4.446923 6.328019 5.287472 2.721167 2.840256 3.018446 2.160558 3.530774 4.418755 4.145947 3.395546 1.083646 4.821279 5.370636 3.865315 2.140307 5.454822 3.392648 6.002389 6.453900 5.752232 6.710194 3.770043 2.219952 2.392511 3.598000 3.140042 4.379980 4.302429 0.000000 4.866151 4.526024 3.888625 5.461477 5.512979 4.113040 2.591848 4.691677 5.063157 2.807277 2.161893 4.785192 6.231879 5.142736 1.083000 3.393059 7.256837 6.344175 5.405366 7.310675 2.131727 3.871275 4.552707 3.370288 2.255459 2.432190 4.663577 5.758962 3.641037 3.489353 6.533172 4.528869 0.000000 4.873505 7.160065 7.258645 8.499660 5.823243 5.164601 4.189319 6.609457 5.192541 2.688793 2.154411 5.381165 5.577510 5.414395 3.386429 1.085510 6.126365 5.977968 7.939675 6.315725 3.866784 2.138129 8.068403 3.375745 4.676148 4.556933 6.794769 7.342263 2.563818 2.770726 5.792234 5.506455 4.298190 0.000000 11.259340 6.883891 7.918214 8.761533 5.238300 4.718957 5.776855 5.549017 3.402299 5.642206 6.985103 4.819344 2.147790 3.866183 8.114728 7.327801 1.084441 3.393942 7.492911 2.153125 9.345958 8.660997 8.924463 9.571143 6.675639 6.136939 5.808990 5.202498 4.875644 5.587034 2.455160 4.949738 8.185089 6.698286 0.000000 9.683428 6.417051 6.832011 8.604569 6.897213 4.677072 5.038693 5.070678 3.404227 5.246742 6.088960 5.867095 3.866941 2.145531 6.746510 6.623900 3.393140 1.084458 7.598340 2.155143 7.775903 7.666700 8.133403 8.176800 6.072788 4.561673 4.493002 5.261445 4.422129 5.982220 4.950629 2.454102 6.698622 6.455579 4.295041 0.000000 10.851363 2.133980 3.238932 2.153394 3.198712 3.627860 4.507668 2.854475 4.801336 5.691005 6.811555 3.153805 5.279325 5.790693 6.926643 8.043360 6.555666 6.971123 1.078713 7.308719 8.205661 9.172626 3.160211 9.226820 4.100184 5.054648 3.782976 2.650877 6.248651 5.522410 4.916202 5.852796 6.197429 8.248273 7.123399 7.796794 0.000000 11.080515 7.510699 8.274515 9.633939 6.896750 5.431472 6.185068 6.064401 3.893160 6.115064 7.204625 6.137332 3.402185 3.400610 8.189270 7.514359 2.153736 2.155691 8.442786 1.084356 9.294304 8.696792 9.477803 9.506566 7.233632 6.113394 5.864987 5.912286 5.160995 6.480852 4.286801 4.286260 8.269769 7.005173 2.485837 2.486847 8.329146 0.000000 2.874792 6.889268 6.063188 7.508185 7.728950 6.516111 4.964271 7.129587 7.319854 4.722299 3.415263 7.114367 8.429623 7.230058 2.157268 3.864426 9.326904 8.257219 7.683342 9.254171 1.083115 3.403677 6.505916 2.151162 4.658634 4.723745 7.009973 8.203817 5.405140 5.305111 8.753003 6.557906 2.452693 4.949895 10.229002 8.432134 8.517485 10.110005 0.000000 2.874402 8.855719 8.629928 9.947482 7.965106 7.238504 5.967335 8.526665 7.423720 4.664844 3.420130 7.540466 7.972579 7.439190 3.871717 2.155219 8.492034 7.993167 9.645899 8.504715 3.402882 1.083095 9.318627 2.155105 6.212856 6.106732 8.588179 9.395679 4.760215 4.874573 8.229092 7.279818 4.954334 2.467956 9.098198 8.253566 10.118687 9.119235 4.297230 0.000000 9.119946 3.137331 2.101147 2.154811 6.042344 5.283506 4.922242 4.482778 6.681512 6.198972 6.485470 5.596569 7.796274 7.059355 5.740717 7.841939 9.045107 8.415236 3.144023 9.324098 6.558603 8.473203 1.079493 7.891489 4.057220 4.897635 4.645576 5.168324 7.051865 6.477248 7.834479 6.463359 4.698943 8.546316 9.917558 8.875107 4.173416 10.368000 6.324976 9.543447 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2601745 0.1257713 0.0949107 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= 638 RedAO= T EigKep= 1.30D-06 NBF= 638 NBsUse= 633 1.00D-06 EigRej= 9.78D-07 NBFU= 633 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= 654 654 654 654 654 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78234852159 -1413.78234852 1 1.408471052347e+03 -7.290201579252e+03 2.476355093894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 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. PT566.400S Wed Jul 14 10:15:09 2021 GINC-CIBELES2-154 PAULAPLA 14-Jul-2021 0 Wavefunction fenbuconazole CONF86 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7823485 RMSD=2.674e-09 Dipole=0.2847247,1.5460008,-2.5696203 Quadrupole=-12.6272956,2.1030447,10.5242508,-7.6171293,-0.0516623,-0.0799455 PG=C01 [X(C19H17Cl1N4)] 0 5.2853925765 -0.4365367439 3.7519101654 0 -3.3618355832 0.865287707 0.4086104011 0 -2.9144690193 1.5343550799 1.5075604282 0 -4.6503429827 0.1955764491 2.0490757017 0 -2.5386603124 -2.3895117418 -1.0589195498 0 -1.5451005595 0.0349374514 -1.1636767741 0 -0.4609553387 0.1413285466 -0.0499182958 0 -2.7288453314 1.0249395624 -0.8905157336 0 -0.9882605775 0.3652380736 -2.5597336915 0 0.7636239139 -0.7363258814 -0.305237187 0 1.8630891412 -0.6275490472 0.7330868127 0 -2.0919660116 -1.3289678493 -1.1293514498 0 -1.1456892887 -0.4937657629 -3.6496514547 0 -0.3126638673 1.5778212426 -2.7481421197 0 1.7214762177 0.070934954 1.9356670732 0 3.0864386084 -1.2661909338 0.4837158415 0 -0.6349756555 -0.1518446283 -4.902834469 0 0.1957669089 1.9189316999 -3.9986433005 0 -4.3951705535 0.0730487597 0.7556379278 0 0.0375959747 1.0541204167 -5.0821235463 0 2.7626006129 0.1341792974 2.8648464996 0 4.1353042093 -1.2168849103 1.3958785855 0 -3.7178854039 1.0989062527 2.4609731029 0 3.9580727888 -0.5115888995 2.5830148466 0 -0.925817916 -0.1268812448 0.9003745881 0 -0.1700171531 1.1913666138 0.0267377477 0 -2.3485042956 2.0429736362 -0.9443932833 0 -3.4924146281 0.8947884242 -1.6572025141 0 1.1915748015 -0.4939755423 -1.2825779272 0 0.4537447798 -1.7864745275 -0.3668987421 0 -1.6624119903 -1.4391953135 -3.5322661882 0 -0.1741842303 2.2610514436 -1.9184984263 0 0.7961084862 0.5807750261 2.1736724054 0 3.223275227 -1.8136262458 -0.4436044728 0 -0.7643495178 -0.8341685635 -5.7357262333 0 0.7182824672 2.8608393212 -4.1244845553 0 -4.9135118604 -0.5545652362 0.0477924261 0 0.4360367113 1.3190607073 -6.0552010223 0 2.6367123787 0.68030671 3.7916883066 0 5.0736135197 -1.7157454239 1.1865720621 0 -3.6339881991 1.4460039206 3.4796926792 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF86/ #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 fenbuconazole CONF86 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 662 A 638 A 638 1017 662 88 88 1991.6414846282 41 41 41 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 -0.0449938048 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.361995 0.000000 8.726927 1.362160 0.000000 10.100399 2.190865 2.258058 0.000000 9.390101 3.664012 4.703699 4.560868 0.000000 8.428578 2.542065 3.355433 4.471031 2.622230 0.000000 6.914358 3.024809 3.222731 4.686116 3.426382 1.557931 0.000000 9.376355 1.453924 2.458603 3.608489 3.423888 1.567154 2.575014 0.000000 8.935234 3.833402 4.649731 5.889037 3.499261 1.538878 2.574366 2.500226 0.000000 6.082492 4.482651 4.687280 5.976811 3.769104 2.581080 1.528090 3.954990 3.060277 0.000000 4.567487 5.443683 5.300821 6.695832 5.068648 3.956306 2.570107 5.143216 4.467492 1.516170 0.000000 8.890926 2.965241 3.978496 4.355678 1.152931 1.469856 2.446864 2.450212 2.476791 3.030641 4.427542 0.000000 9.805366 4.819525 5.817103 6.725569 3.499445 2.572766 3.718909 3.525008 1.396636 3.858681 5.317804 2.818672 0.000000 8.811728 4.446374 4.988214 6.613574 4.852655 2.531782 3.060378 3.097481 1.400816 3.532911 4.660098 3.773039 2.407929 0.000000 4.032092 5.366839 4.880252 6.374047 5.759350 4.503082 2.951358 5.357499 5.257178 2.567256 1.397903 5.088851 6.303595 5.324143 0.000000 4.025521 6.791839 6.700911 8.027758 5.939976 5.085075 3.853554 6.399634 5.341097 2.509716 1.402367 5.424187 5.965926 5.485181 2.399831 0.000000 10.489824 6.056548 7.009459 8.035728 4.838063 3.852858 4.864877 4.676303 2.425347 4.841033 6.183060 4.212792 1.395782 2.781785 7.236546 6.641206 0.000000 9.566797 5.761127 6.335594 7.939121 5.889122 3.823230 4.379907 4.360394 2.426179 4.584114 5.626171 4.900552 2.782518 1.392340 6.399916 6.212289 2.407449 0.000000 10.146459 1.347535 2.212076 1.324050 3.578191 3.436295 4.016420 2.528351 4.762783 5.328574 6.297393 3.289922 5.503361 5.586383 6.229433 7.605392 6.797643 6.862010 0.000000 10.382754 6.460646 7.236660 8.577172 5.889131 4.347170 5.138563 5.022313 2.808806 5.152811 6.322745 5.083164 2.418283 2.417522 7.283645 6.757060 1.392426 1.395294 7.395362 0.000000 2.734425 6.639001 6.002653 7.457948 7.061751 5.898740 4.345943 6.712092 6.599123 3.847482 2.435929 6.454551 7.622843 6.561021 1.396895 2.781311 8.483054 7.541980 7.462318 8.451407 0.000000 2.735422 7.843293 7.568428 8.922405 7.207142 6.354949 5.006064 7.574294 6.663400 3.806962 2.439174 6.720732 7.339562 6.690868 2.788623 1.390896 7.972683 7.379307 8.651175 7.994573 2.422304 0.000000 9.224051 2.096078 1.320640 1.362036 5.094043 4.357879 4.222455 3.495161 5.761651 5.577089 6.092086 4.629105 6.818543 6.241777 5.560515 7.470077 8.080493 7.597089 2.102205 8.426384 6.564336 8.256507 0.000000 1.770234 7.759181 7.250815 8.653901 7.681004 6.679918 5.185214 7.690332 7.189082 4.312425 2.797255 7.145120 8.055733 7.143253 2.400158 2.395042 8.789963 7.961193 8.570752 8.750767 1.387660 1.392173 7.844037 0.000000 6.841511 2.675895 2.661412 3.910956 3.399940 2.161019 1.091371 2.790141 3.495487 2.163131 2.838425 2.631483 4.570086 4.073530 2.849408 4.191639 5.810546 5.426203 3.478121 6.173590 4.187091 5.200826 3.425444 5.179929 0.000000 6.803563 3.231077 3.137275 5.015453 4.428523 2.155289 1.092292 2.723353 2.835815 2.167462 2.817961 3.373798 4.160222 2.805290 2.911550 4.105231 5.130408 4.106926 4.431010 5.114920 4.215774 5.119572 4.303652 5.145458 1.752785 0.000000 9.299442 2.060195 2.567311 4.203831 4.438040 2.173880 2.824744 1.088097 2.697107 4.221181 5.261478 3.386740 3.898748 2.759442 5.361756 6.521401 4.839697 3.977078 3.310522 4.877716 6.654111 7.625177 3.789853 7.664288 3.183626 2.532615 0.000000 10.396193 2.070146 3.280060 3.945402 3.471918 2.185164 3.512949 1.089856 2.713996 4.754178 6.059077 2.680480 3.377137 3.430379 6.385304 7.248081 4.449104 4.487081 2.704075 4.921021 7.755815 8.483075 4.129391 8.687180 3.764629 3.736568 1.770581 0.000000 6.489123 5.043933 5.362704 6.760429 4.190195 2.789853 2.157294 4.222619 2.668531 1.094107 2.128774 3.391509 3.326536 2.950077 3.310139 2.703076 4.069349 3.767063 5.973907 4.262020 4.479267 4.045030 6.376068 4.753591 3.063232 2.531525 4.368368 4.899874 0.000000 6.490897 4.710829 5.087865 5.984745 3.130022 2.819181 2.157215 4.278680 3.393784 1.096649 2.130570 2.696533 3.873726 4.192396 3.218528 2.815194 4.942878 5.194820 5.313181 5.520462 4.411791 4.121371 5.807304 4.754749 2.502684 3.067828 4.780248 4.942290 1.747402 0.000000 10.116152 4.871262 5.984104 6.538470 2.790763 2.792319 4.008528 3.766708 2.157841 4.097974 5.592957 2.443495 1.083798 3.396919 6.605262 6.221706 2.142745 3.866181 5.304807 3.392449 7.935950 7.612460 6.825383 8.357450 4.681137 4.670504 4.392415 3.508882 3.754967 3.823385 0.000000 8.320907 4.186253 4.446923 6.328019 5.287472 2.721167 2.840256 3.018446 2.160558 3.530774 4.418755 4.145947 3.395546 1.083646 4.821279 5.370636 3.865315 2.140307 5.454822 3.392648 6.002389 6.453900 5.752232 6.710194 3.770043 2.219952 2.392511 3.598000 3.140042 4.379980 4.302429 0.000000 4.866151 4.526024 3.888625 5.461477 5.512979 4.113040 2.591848 4.691677 5.063157 2.807277 2.161893 4.785192 6.231879 5.142736 1.083000 3.393059 7.256837 6.344175 5.405366 7.310675 2.131727 3.871275 4.552707 3.370288 2.255459 2.432190 4.663577 5.758962 3.641037 3.489353 6.533172 4.528869 0.000000 4.873505 7.160065 7.258645 8.499660 5.823243 5.164601 4.189319 6.609457 5.192541 2.688793 2.154411 5.381165 5.577510 5.414395 3.386429 1.085510 6.126365 5.977968 7.939675 6.315725 3.866784 2.138129 8.068403 3.375745 4.676148 4.556933 6.794769 7.342263 2.563818 2.770726 5.792234 5.506455 4.298190 0.000000 11.259340 6.883891 7.918214 8.761533 5.238300 4.718957 5.776855 5.549017 3.402299 5.642206 6.985103 4.819344 2.147790 3.866183 8.114728 7.327801 1.084441 3.393942 7.492911 2.153125 9.345958 8.660997 8.924463 9.571143 6.675639 6.136939 5.808990 5.202498 4.875644 5.587034 2.455160 4.949738 8.185089 6.698286 0.000000 9.683428 6.417051 6.832011 8.604569 6.897213 4.677072 5.038693 5.070678 3.404227 5.246742 6.088960 5.867095 3.866941 2.145531 6.746510 6.623900 3.393140 1.084458 7.598340 2.155143 7.775903 7.666700 8.133403 8.176800 6.072788 4.561673 4.493002 5.261445 4.422129 5.982220 4.950629 2.454102 6.698622 6.455579 4.295041 0.000000 10.851363 2.133980 3.238932 2.153394 3.198712 3.627860 4.507668 2.854475 4.801336 5.691005 6.811555 3.153805 5.279325 5.790693 6.926643 8.043360 6.555666 6.971123 1.078713 7.308719 8.205661 9.172626 3.160211 9.226820 4.100184 5.054648 3.782976 2.650877 6.248651 5.522410 4.916202 5.852796 6.197429 8.248273 7.123399 7.796794 0.000000 11.080515 7.510699 8.274515 9.633939 6.896750 5.431472 6.185068 6.064401 3.893160 6.115064 7.204625 6.137332 3.402185 3.400610 8.189270 7.514359 2.153736 2.155691 8.442786 1.084356 9.294304 8.696792 9.477803 9.506566 7.233632 6.113394 5.864987 5.912286 5.160995 6.480852 4.286801 4.286260 8.269769 7.005173 2.485837 2.486847 8.329146 0.000000 2.874792 6.889268 6.063188 7.508185 7.728950 6.516111 4.964271 7.129587 7.319854 4.722299 3.415263 7.114367 8.429623 7.230058 2.157268 3.864426 9.326904 8.257219 7.683342 9.254171 1.083115 3.403677 6.505916 2.151162 4.658634 4.723745 7.009973 8.203817 5.405140 5.305111 8.753003 6.557906 2.452693 4.949895 10.229002 8.432134 8.517485 10.110005 0.000000 2.874402 8.855719 8.629928 9.947482 7.965106 7.238504 5.967335 8.526665 7.423720 4.664844 3.420130 7.540466 7.972579 7.439190 3.871717 2.155219 8.492034 7.993167 9.645899 8.504715 3.402882 1.083095 9.318627 2.155105 6.212856 6.106732 8.588179 9.395679 4.760215 4.874573 8.229092 7.279818 4.954334 2.467956 9.098198 8.253566 10.118687 9.119235 4.297230 0.000000 9.119946 3.137331 2.101147 2.154811 6.042344 5.283506 4.922242 4.482778 6.681512 6.198972 6.485470 5.596569 7.796274 7.059355 5.740717 7.841939 9.045107 8.415236 3.144023 9.324098 6.558603 8.473203 1.079493 7.891489 4.057220 4.897635 4.645576 5.168324 7.051865 6.477248 7.834479 6.463359 4.698943 8.546316 9.917558 8.875107 4.173416 10.368000 6.324976 9.543447 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2601745 0.1257713 0.0949107 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= 638 RedAO= T EigKep= 1.30D-06 NBF= 638 NBsUse= 633 1.00D-06 EigRej= 9.78D-07 NBFU= 633 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= 654 654 654 654 654 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78234852159 -1413.78234852 1 1.408471052347e+03 -7.290201579252e+03 2.476355093894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830260911 LenY= 2829822005 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 5.0909 243.54 0.0122 0.000 85 90 0.21154 85 92 0.28174 88 90 0.44894 88 91 0.34961 88 92 -0.20875 -1413.59526131 2 Singlet-A 5.2820 234.73 0.0014 0.000 86 89 0.45452 86 93 -0.12398 87 89 0.14481 87 90 0.23938 87 91 -0.35605 87 92 -0.13517 88 91 0.14723 3 Singlet-A 5.4062 229.34 0.0103 0.000 88 89 0.70355 4 Singlet-A 5.5450 223.60 0.1429 0.000 85 90 -0.13586 88 90 0.46895 88 91 -0.44786 88 92 0.15803 5 Singlet-A 5.6451 219.63 0.0868 0.000 85 90 -0.18256 85 91 -0.12094 88 91 0.32105 88 92 0.57264 6 Singlet-A 5.8012 213.72 0.0944 0.000 86 89 -0.12166 86 90 -0.18927 86 91 0.23809 87 89 0.59594 87 91 0.10979 7 Singlet-A 5.8446 212.13 0.0000 0.000 88 94 -0.41404 88 95 0.22280 88 96 0.48532 8 Singlet-A 5.8828 210.76 0.0010 0.000 88 93 0.69815 9 Singlet-A 5.9665 207.80 0.0015 0.000 87 90 0.61731 87 91 0.31425 10 Singlet-A 6.0313 205.57 0.0007 0.000 85 89 0.70030 PT24451.200S Wed Jul 14 10:40:44 2021 GINC-CIBELES2-154 PAULAPLA 14-Jul-2021 0 Electronic spectrum fenbuconazole CONF86 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.7823485 RMSD=3.570e-09 PG=C01 [X(C19H17Cl1N4)] 0 5.2853925765 -0.4365367439 3.7519101654 0 -3.3618355832 0.865287707 0.4086104011 0 -2.9144690193 1.5343550799 1.5075604282 0 -4.6503429827 0.1955764491 2.0490757017 0 -2.5386603124 -2.3895117418 -1.0589195498 0 -1.5451005595 0.0349374514 -1.1636767741 0 -0.4609553387 0.1413285466 -0.0499182958 0 -2.7288453314 1.0249395624 -0.8905157336 0 -0.9882605775 0.3652380736 -2.5597336915 0 0.7636239139 -0.7363258814 -0.305237187 0 1.8630891412 -0.6275490472 0.7330868127 0 -2.0919660116 -1.3289678493 -1.1293514498 0 -1.1456892887 -0.4937657629 -3.6496514547 0 -0.3126638673 1.5778212426 -2.7481421197 0 1.7214762177 0.070934954 1.9356670732 0 3.0864386084 -1.2661909338 0.4837158415 0 -0.6349756555 -0.1518446283 -4.902834469 0 0.1957669089 1.9189316999 -3.9986433005 0 -4.3951705535 0.0730487597 0.7556379278 0 0.0375959747 1.0541204167 -5.0821235463 0 2.7626006129 0.1341792974 2.8648464996 0 4.1353042093 -1.2168849103 1.3958785855 0 -3.7178854039 1.0989062527 2.4609731029 0 3.9580727888 -0.5115888995 2.5830148466 0 -0.925817916 -0.1268812448 0.9003745881 0 -0.1700171531 1.1913666138 0.0267377477 0 -2.3485042956 2.0429736362 -0.9443932833 0 -3.4924146281 0.8947884242 -1.6572025141 0 1.1915748015 -0.4939755423 -1.2825779272 0 0.4537447798 -1.7864745275 -0.3668987421 0 -1.6624119903 -1.4391953135 -3.5322661882 0 -0.1741842303 2.2610514436 -1.9184984263 0 0.7961084862 0.5807750261 2.1736724054 0 3.223275227 -1.8136262458 -0.4436044728 0 -0.7643495178 -0.8341685635 -5.7357262333 0 0.7182824672 2.8608393212 -4.1244845553 0 -4.9135118604 -0.5545652362 0.0477924261 0 0.4360367113 1.3190607073 -6.0552010223 0 2.6367123787 0.68030671 3.7916883066 0 5.0736135197 -1.7157454239 1.1865720621 0 -3.6339881991 1.4460039206 3.4796926792 Gaussian 16 14-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 117 C1[X(C19H17ClN4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/censo_results/fenbuconazole/octanol/CONF86/ #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 fenbuconazole CONF86 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 35 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1241 A 1097 A 1097 1596 1241 88 88 1991.6414846282 41 41 41 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 -0.0449938048 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 9.361995 0.000000 8.726927 1.362160 0.000000 10.100399 2.190865 2.258058 0.000000 9.390101 3.664012 4.703699 4.560868 0.000000 8.428578 2.542065 3.355433 4.471031 2.622230 0.000000 6.914358 3.024809 3.222731 4.686116 3.426382 1.557931 0.000000 9.376355 1.453924 2.458603 3.608489 3.423888 1.567154 2.575014 0.000000 8.935234 3.833402 4.649731 5.889037 3.499261 1.538878 2.574366 2.500226 0.000000 6.082492 4.482651 4.687280 5.976811 3.769104 2.581080 1.528090 3.954990 3.060277 0.000000 4.567487 5.443683 5.300821 6.695832 5.068648 3.956306 2.570107 5.143216 4.467492 1.516170 0.000000 8.890926 2.965241 3.978496 4.355678 1.152931 1.469856 2.446864 2.450212 2.476791 3.030641 4.427542 0.000000 9.805366 4.819525 5.817103 6.725569 3.499445 2.572766 3.718909 3.525008 1.396636 3.858681 5.317804 2.818672 0.000000 8.811728 4.446374 4.988214 6.613574 4.852655 2.531782 3.060378 3.097481 1.400816 3.532911 4.660098 3.773039 2.407929 0.000000 4.032092 5.366839 4.880252 6.374047 5.759350 4.503082 2.951358 5.357499 5.257178 2.567256 1.397903 5.088851 6.303595 5.324143 0.000000 4.025521 6.791839 6.700911 8.027758 5.939976 5.085075 3.853554 6.399634 5.341097 2.509716 1.402367 5.424187 5.965926 5.485181 2.399831 0.000000 10.489824 6.056548 7.009459 8.035728 4.838063 3.852858 4.864877 4.676303 2.425347 4.841033 6.183060 4.212792 1.395782 2.781785 7.236546 6.641206 0.000000 9.566797 5.761127 6.335594 7.939121 5.889122 3.823230 4.379907 4.360394 2.426179 4.584114 5.626171 4.900552 2.782518 1.392340 6.399916 6.212289 2.407449 0.000000 10.146459 1.347535 2.212076 1.324050 3.578191 3.436295 4.016420 2.528351 4.762783 5.328574 6.297393 3.289922 5.503361 5.586383 6.229433 7.605392 6.797643 6.862010 0.000000 10.382754 6.460646 7.236660 8.577172 5.889131 4.347170 5.138563 5.022313 2.808806 5.152811 6.322745 5.083164 2.418283 2.417522 7.283645 6.757060 1.392426 1.395294 7.395362 0.000000 2.734425 6.639001 6.002653 7.457948 7.061751 5.898740 4.345943 6.712092 6.599123 3.847482 2.435929 6.454551 7.622843 6.561021 1.396895 2.781311 8.483054 7.541980 7.462318 8.451407 0.000000 2.735422 7.843293 7.568428 8.922405 7.207142 6.354949 5.006064 7.574294 6.663400 3.806962 2.439174 6.720732 7.339562 6.690868 2.788623 1.390896 7.972683 7.379307 8.651175 7.994573 2.422304 0.000000 9.224051 2.096078 1.320640 1.362036 5.094043 4.357879 4.222455 3.495161 5.761651 5.577089 6.092086 4.629105 6.818543 6.241777 5.560515 7.470077 8.080493 7.597089 2.102205 8.426384 6.564336 8.256507 0.000000 1.770234 7.759181 7.250815 8.653901 7.681004 6.679918 5.185214 7.690332 7.189082 4.312425 2.797255 7.145120 8.055733 7.143253 2.400158 2.395042 8.789963 7.961193 8.570752 8.750767 1.387660 1.392173 7.844037 0.000000 6.841511 2.675895 2.661412 3.910956 3.399940 2.161019 1.091371 2.790141 3.495487 2.163131 2.838425 2.631483 4.570086 4.073530 2.849408 4.191639 5.810546 5.426203 3.478121 6.173590 4.187091 5.200826 3.425444 5.179929 0.000000 6.803563 3.231077 3.137275 5.015453 4.428523 2.155289 1.092292 2.723353 2.835815 2.167462 2.817961 3.373798 4.160222 2.805290 2.911550 4.105231 5.130408 4.106926 4.431010 5.114920 4.215774 5.119572 4.303652 5.145458 1.752785 0.000000 9.299442 2.060195 2.567311 4.203831 4.438040 2.173880 2.824744 1.088097 2.697107 4.221181 5.261478 3.386740 3.898748 2.759442 5.361756 6.521401 4.839697 3.977078 3.310522 4.877716 6.654111 7.625177 3.789853 7.664288 3.183626 2.532615 0.000000 10.396193 2.070146 3.280060 3.945402 3.471918 2.185164 3.512949 1.089856 2.713996 4.754178 6.059077 2.680480 3.377137 3.430379 6.385304 7.248081 4.449104 4.487081 2.704075 4.921021 7.755815 8.483075 4.129391 8.687180 3.764629 3.736568 1.770581 0.000000 6.489123 5.043933 5.362704 6.760429 4.190195 2.789853 2.157294 4.222619 2.668531 1.094107 2.128774 3.391509 3.326536 2.950077 3.310139 2.703076 4.069349 3.767063 5.973907 4.262020 4.479267 4.045030 6.376068 4.753591 3.063232 2.531525 4.368368 4.899874 0.000000 6.490897 4.710829 5.087865 5.984745 3.130022 2.819181 2.157215 4.278680 3.393784 1.096649 2.130570 2.696533 3.873726 4.192396 3.218528 2.815194 4.942878 5.194820 5.313181 5.520462 4.411791 4.121371 5.807304 4.754749 2.502684 3.067828 4.780248 4.942290 1.747402 0.000000 10.116152 4.871262 5.984104 6.538470 2.790763 2.792319 4.008528 3.766708 2.157841 4.097974 5.592957 2.443495 1.083798 3.396919 6.605262 6.221706 2.142745 3.866181 5.304807 3.392449 7.935950 7.612460 6.825383 8.357450 4.681137 4.670504 4.392415 3.508882 3.754967 3.823385 0.000000 8.320907 4.186253 4.446923 6.328019 5.287472 2.721167 2.840256 3.018446 2.160558 3.530774 4.418755 4.145947 3.395546 1.083646 4.821279 5.370636 3.865315 2.140307 5.454822 3.392648 6.002389 6.453900 5.752232 6.710194 3.770043 2.219952 2.392511 3.598000 3.140042 4.379980 4.302429 0.000000 4.866151 4.526024 3.888625 5.461477 5.512979 4.113040 2.591848 4.691677 5.063157 2.807277 2.161893 4.785192 6.231879 5.142736 1.083000 3.393059 7.256837 6.344175 5.405366 7.310675 2.131727 3.871275 4.552707 3.370288 2.255459 2.432190 4.663577 5.758962 3.641037 3.489353 6.533172 4.528869 0.000000 4.873505 7.160065 7.258645 8.499660 5.823243 5.164601 4.189319 6.609457 5.192541 2.688793 2.154411 5.381165 5.577510 5.414395 3.386429 1.085510 6.126365 5.977968 7.939675 6.315725 3.866784 2.138129 8.068403 3.375745 4.676148 4.556933 6.794769 7.342263 2.563818 2.770726 5.792234 5.506455 4.298190 0.000000 11.259340 6.883891 7.918214 8.761533 5.238300 4.718957 5.776855 5.549017 3.402299 5.642206 6.985103 4.819344 2.147790 3.866183 8.114728 7.327801 1.084441 3.393942 7.492911 2.153125 9.345958 8.660997 8.924463 9.571143 6.675639 6.136939 5.808990 5.202498 4.875644 5.587034 2.455160 4.949738 8.185089 6.698286 0.000000 9.683428 6.417051 6.832011 8.604569 6.897213 4.677072 5.038693 5.070678 3.404227 5.246742 6.088960 5.867095 3.866941 2.145531 6.746510 6.623900 3.393140 1.084458 7.598340 2.155143 7.775903 7.666700 8.133403 8.176800 6.072788 4.561673 4.493002 5.261445 4.422129 5.982220 4.950629 2.454102 6.698622 6.455579 4.295041 0.000000 10.851363 2.133980 3.238932 2.153394 3.198712 3.627860 4.507668 2.854475 4.801336 5.691005 6.811555 3.153805 5.279325 5.790693 6.926643 8.043360 6.555666 6.971123 1.078713 7.308719 8.205661 9.172626 3.160211 9.226820 4.100184 5.054648 3.782976 2.650877 6.248651 5.522410 4.916202 5.852796 6.197429 8.248273 7.123399 7.796794 0.000000 11.080515 7.510699 8.274515 9.633939 6.896750 5.431472 6.185068 6.064401 3.893160 6.115064 7.204625 6.137332 3.402185 3.400610 8.189270 7.514359 2.153736 2.155691 8.442786 1.084356 9.294304 8.696792 9.477803 9.506566 7.233632 6.113394 5.864987 5.912286 5.160995 6.480852 4.286801 4.286260 8.269769 7.005173 2.485837 2.486847 8.329146 0.000000 2.874792 6.889268 6.063188 7.508185 7.728950 6.516111 4.964271 7.129587 7.319854 4.722299 3.415263 7.114367 8.429623 7.230058 2.157268 3.864426 9.326904 8.257219 7.683342 9.254171 1.083115 3.403677 6.505916 2.151162 4.658634 4.723745 7.009973 8.203817 5.405140 5.305111 8.753003 6.557906 2.452693 4.949895 10.229002 8.432134 8.517485 10.110005 0.000000 2.874402 8.855719 8.629928 9.947482 7.965106 7.238504 5.967335 8.526665 7.423720 4.664844 3.420130 7.540466 7.972579 7.439190 3.871717 2.155219 8.492034 7.993167 9.645899 8.504715 3.402882 1.083095 9.318627 2.155105 6.212856 6.106732 8.588179 9.395679 4.760215 4.874573 8.229092 7.279818 4.954334 2.467956 9.098198 8.253566 10.118687 9.119235 4.297230 0.000000 9.119946 3.137331 2.101147 2.154811 6.042344 5.283506 4.922242 4.482778 6.681512 6.198972 6.485470 5.596569 7.796274 7.059355 5.740717 7.841939 9.045107 8.415236 3.144023 9.324098 6.558603 8.473203 1.079493 7.891489 4.057220 4.897635 4.645576 5.168324 7.051865 6.477248 7.834479 6.463359 4.698943 8.546316 9.917558 8.875107 4.173416 10.368000 6.324976 9.543447 0.000000 C19H17ClN4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 319.6830999999998 AuxInfo=1/0/N:20,17,18,13,14,15,16,21,22,10,7,12,8,23,19,11,9,24,6,1,5,4,3,2/E:(2,3)(4,5)(6,7)(8,9)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.2,14.3,15.3,16.3,17.3,18.3,21.1,22.2,23.2/rA:41ClNN2N2N1CCCC3CC3C2C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s2;;;;s6;s2s6;s6;s7;s10;s5s6;s9;s9;s11;s11;s13;s14;s2s4;s17s18;s15;s16;s3s4;s1s21s22;s7;s7;s8;s8;s10;s10;s13;s14;s15;s16;s17;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2601745 0.1257713 0.0949107 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= 1097 RedAO= T EigKep= 1.17D-06 NBF= 1097 NBsUse= 1091 1.00D-06 EigRej= 8.66D-07 NBFU= 1091 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= 1214 1210 1214 1214 1214 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 1 1 -1413.78720862641 -1413.85140754446 -0.064198918056 -1413.85138618151 0.000021362951 -1413.85169805809 -0.000311876576 -1413.85173830098 -0.000040242892 -1413.85174359652 -0.000005295537 -1413.85174456536 -0.000000968844 -1413.85174461617 -0.000000050812 -1413.85174462304 -0.000000006869 -1413.85174462375 -0.000000000708 -1413.85174462372 0.000000000025 -1413.85174462339 0.000000000336 -1413.85174462 12 1.408140528514e+03 -7.290267370912e+03 2.476682013285e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2828043951 LenY= 2826502629 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. PT23670.900S Wed Jul 14 11:05:28 2021 GINC-CIBELES2-154 PAULAPLA 14-Jul-2021 0 Single Point fenbuconazole CONF86 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1413.8517446 RMSD=4.655e-09 Dipole=0.2727497,1.5529311,-2.544109 Quadrupole=-12.5014404,2.1223056,10.3791347,-7.6434836,-0.2263386,-0.2017533 PG=C01[X(C19H17Cl1N4)] 0 5.2853925765 -0.4365367439 3.7519101654 0 -3.3618355832 0.865287707 0.4086104011 0 -2.9144690193 1.5343550799 1.5075604282 0 -4.6503429827 0.1955764491 2.0490757017 0 -2.5386603124 -2.3895117418 -1.0589195498 0 -1.5451005595 0.0349374514 -1.1636767741 0 -0.4609553387 0.1413285466 -0.0499182958 0 -2.7288453314 1.0249395624 -0.8905157336 0 -0.9882605775 0.3652380736 -2.5597336915 0 0.7636239139 -0.7363258814 -0.305237187 0 1.8630891412 -0.6275490472 0.7330868127 0 -2.0919660116 -1.3289678493 -1.1293514498 0 -1.1456892887 -0.4937657629 -3.6496514547 0 -0.3126638673 1.5778212426 -2.7481421197 0 1.7214762177 0.070934954 1.9356670732 0 3.0864386084 -1.2661909338 0.4837158415 0 -0.6349756555 -0.1518446283 -4.902834469 0 0.1957669089 1.9189316999 -3.9986433005 0 -4.3951705535 0.0730487597 0.7556379278 0 0.0375959747 1.0541204167 -5.0821235463 0 2.7626006129 0.1341792974 2.8648464996 0 4.1353042093 -1.2168849103 1.3958785855 0 -3.7178854039 1.0989062527 2.4609731029 0 3.9580727888 -0.5115888995 2.5830148466 0 -0.925817916 -0.1268812448 0.9003745881 0 -0.1700171531 1.1913666138 0.0267377477 0 -2.3485042956 2.0429736362 -0.9443932833 0 -3.4924146281 0.8947884242 -1.6572025141 0 1.1915748015 -0.4939755423 -1.2825779272 0 0.4537447798 -1.7864745275 -0.3668987421 0 -1.6624119903 -1.4391953135 -3.5322661882 0 -0.1741842303 2.2610514436 -1.9184984263 0 0.7961084862 0.5807750261 2.1736724054 0 3.223275227 -1.8136262458 -0.4436044728 0 -0.7643495178 -0.8341685635 -5.7357262333 0 0.7182824672 2.8608393212 -4.1244845553 0 -4.9135118604 -0.5545652362 0.0477924261 0 0.4360367113 1.3190607073 -6.0552010223 0 2.6367123787 0.68030671 3.7916883066 0 5.0736135197 -1.7157454239 1.1865720621 0 -3.6339881991 1.4460039206 3.4796926792