Gaussian 16 GINC-DUBNIO PAULAPLA Optimization diniconazole_Z CONF8 octanol EM64L-G16RevC.01 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 85 85 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C15H17Cl2N3O)] C1[X(C15H17Cl2N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 309.0859999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1524,2.4084,-1.3178;-5.4017,-.6188,-.0951;2.7121,1.3666,1.962;1.2487,-1.3913,.2135;1.7736,-2.4168,.8965;.6774,-3.1578,-.9095;3.6719,.8058,-.2337;2.8222,.3571,.9898;3.7864,-.3338,-1.2473;5.0823,1.1402,.265;3.0732,2.035,-.9125;1.4117,-.0532,.6398;.3653,.7686,.7013;-1.0399,.4006,.4853;.5972,-1.8539,-.8649;-1.8446,1.1166,-.3987;-1.636,-.6449,1.1905;1.4019,-3.4519,.1912;-3.1832,.8163,-.5894;-2.9694,-.9702,1.0195;-3.7325,-.2323,.1282;3.3196,-.5276,1.414;4.5227,-.0798,-2.012;4.1127,-1.2678,-.7838;2.8499,-.5249,-1.7718;5.7384,1.3628,-.5782;5.5284,.3056,.8118;5.1097,2.0211,.9106;2.0836,1.836,-1.3267;3.709,2.354,-1.7406;2.9844,2.8801,-.2286;.5618,1.8055,.9448;3.594,1.5887,2.2758;.1115,-1.2112,-1.5829;-1.0468,-1.2085,1.9025;1.6628,-4.4588,.4781;-3.7811,1.3869,-1.2862;-3.4067,-1.7824,1.583; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508862/Gau-128331.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508862/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/octanol/CONF8/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 diniconazole_Z CONF8 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -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 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7299 1.7279 1.4059 0.9621 1.3393 1.4138 1.3422 1.3066 1.3071 1.3501 1.5557 1.5295 1.5329 1.5265 1.5101 1.1 1.0916 1.0925 1.0903 1.0913 1.093 1.0925 1.091 1.0917 1.0908 1.3319 1.4686 1.0831 1.3935 1.3949 1.0791 1.3851 1.383 1.0825 1.079 1.3843 1.081 1.3861 1.0809 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.6376 121.7224 109.6375 128.6399 102.6969 102.85 110.3092 108.0382 111.5767 108.017 109.5499 109.2648 112.3009 106.3942 110.2538 113.9731 106.7532 107.0558 109.9613 112.2233 112.6517 107.1386 106.4471 108.1088 110.2587 111.8199 113.0283 107.2691 106.0877 108.0555 112.193 110.135 112.1449 107.0726 107.7885 107.2499 115.7666 120.4903 123.7388 126.1743 117.2997 116.5219 121.1375 121.4932 117.3278 109.9655 123.2159 126.8004 119.3227 118.3883 122.2788 121.7201 119.3491 118.9237 114.8486 121.8 123.3514 118.4481 120.5858 120.9656 119.0153 120.1555 120.8263 119.0642 119.7269 121.2088 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -60.4691 174.1903 58.4405 179.8556 -0.3014 48.7768 -131.9516 -131.0339 48.2378 0.0903 -178.4524 179.9192 1.3766 0.4255 -179.6586 0.1574 178.6348 -0.3769 179.7087 178.8191 -60.1004 57.874 60.9551 -177.9644 -59.9899 -59.1719 61.9086 179.883 -169.9769 -50.8288 71.4697 -52.0999 67.0482 -170.6533 66.8252 -174.0266 -51.7281 174.2895 55.0389 -67.166 54.9641 -64.2865 173.5086 -64.1422 176.6072 54.4024 -63.1864 177.6513 58.2969 59.2593 -59.903 -179.2573 177.4105 58.2482 -61.1061 -151.1057 29.649 84.5808 -94.6644 -33.2199 147.5349 6.3554 -174.4134 -174.4334 4.7978 -129.1428 53.2622 51.6208 -125.9742 3.2299 -177.9508 -179.0784 -0.2591 178.0705 -0.9506 0.3876 -178.6336 178.8881 -0.8623 0.0582 -179.6922 -0.3128 -179.6951 178.7124 -0.6699 179.8853 0.0271 -0.3654 179.7765 -179.7597 0.0976 -0.3816 179.4756 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 601 A 580 A 926 601 1978.0482852613 38 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= 580 RedAO= T EigKep= 1.92D-06 NBF= 580 NBsUse= 576 1.00D-06 EigRej= 9.35D-07 NBFU= 576 Berny optimization. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00332 0.00366 0.00395 0.00419 0.00509 0.01048 0.01583 0.01871 0.01944 0.02101 0.02167 0.02192 0.02244 0.02269 0.02280 0.02288 0.02291 0.02295 0.02320 0.02622 0.02632 0.03163 0.03837 0.04748 0.04812 0.05004 0.05228 0.05333 0.05345 0.05469 0.05602 0.05649 0.05673 0.06008 0.06251 0.08534 0.14658 0.15126 0.15415 0.15860 0.15972 0.15993 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16010 0.16020 0.16044 0.16084 0.16130 0.16391 0.18950 0.19322 0.22380 0.22655 0.23370 0.24034 0.24431 0.24764 0.24842 0.24999 0.25308 0.25755 0.28401 0.29146 0.29337 0.29681 0.29982 0.31529 0.32467 0.32610 0.33735 0.34417 0.34496 0.34537 0.34565 0.34629 0.34651 0.34713 0.34733 0.35341 0.35699 0.35780 0.35868 0.36011 0.36082 0.36143 0.36635 0.39155 0.42546 0.43355 0.43694 0.44327 0.47192 0.47765 0.48187 0.48528 0.52171 0.52435 0.55019 0.58160 0.60202 0.61820 0.64221 -6.16952734e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33378 3.32908 2.70767 1.82160 2.58059 2.69849 2.55415 2.49294 2.49612 2.57790 2.96227 2.90783 2.91205 2.90072 2.86296 2.07070 2.06713 2.06847 2.06323 2.06694 2.06956 2.06850 2.06516 2.06781 2.06518 2.52678 2.78207 2.04769 2.64897 2.65396 2.03747 2.62882 2.62336 2.04706 2.03995 2.62467 2.04374 2.62959 2.04522 1.89047 2.12784 1.90770 2.24761 1.79299 1.79962 1.91756 1.88328 1.94017 1.89458 1.91553 1.91190 1.95382 1.86091 1.90805 1.99994 1.87066 1.86759 1.91408 1.94995 1.95334 1.88149 1.87213 1.88982 1.91914 1.94192 1.95962 1.88193 1.86588 1.89216 1.94820 1.91657 1.94459 1.88038 1.88774 1.88403 2.00989 2.11107 2.16206 2.21878 2.03020 2.03406 2.12309 2.11876 2.04056 1.92298 2.14007 2.22010 2.09147 2.05243 2.13906 2.12880 2.07561 2.07869 2.00148 2.12645 2.15526 2.06295 2.10636 2.11386 2.07325 2.10378 2.10614 2.07512 2.08633 2.12173 -1.11742 2.96583 0.95263 3.12761 -0.00552 0.90762 -2.25284 -2.24422 0.87850 0.00351 -3.12934 -3.12887 0.02146 0.00591 -3.13678 0.00009 3.13244 -0.00394 3.13877 -3.13395 -1.01216 1.05715 1.08659 -3.07480 -1.00549 -1.01017 1.11162 -3.10225 -2.97912 -0.89407 1.22855 -0.92348 1.16157 -2.99899 1.16563 -3.03250 -0.90988 3.07120 0.98738 -1.13697 0.99387 -1.08995 3.06889 -1.09752 3.10185 0.97751 -1.10402 3.09496 1.00850 1.02094 -1.06326 3.13346 3.09944 1.01524 -1.07123 -2.59876 0.56233 1.51256 -1.60954 -0.55848 2.60260 0.12761 -3.03270 -3.03456 0.08832 -2.37157 0.81353 0.78877 -2.30931 0.05675 -3.10801 -3.12649 -0.00807 3.10884 -0.01926 0.00879 -3.11931 3.12113 -0.01603 0.00222 -3.13494 -0.00368 -3.13769 3.12440 -0.00961 -3.14104 0.00335 -0.00391 3.14048 -3.14141 -0.00264 -0.00742 3.13136 0.00001 0.00002 0.00003 -0.00000 0.00004 -0.00002 -0.00001 -0.00004 -0.00000 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00002 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00002 0.00000 0.00003 0.00001 0.00000 0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00000 -0.00003 0.00000 0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00002 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -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 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 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 0.00001 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 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0.00002 0.00003 -0.00005 0.00002 -0.00001 0.00000 0.00005 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00001 0.00003 0.00000 0.00003 0.00001 -0.00000 0.00000 0.00001 0.00000 0.00002 0.00000 -0.00003 -0.00008 0.00003 0.00005 -0.00005 -0.00002 -0.00001 0.00002 0.00007 -0.00003 -0.00002 -0.00002 0.00001 -0.00003 -0.00003 0.00006 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00002 0.00003 0.00002 -0.00000 -0.00002 -0.00001 -0.00003 0.00004 0.00000 0.00003 -0.00003 -0.00002 -0.00002 0.00003 -0.00001 -0.00003 -0.00003 0.00003 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00005 -0.00004 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00005 -0.00001 -0.00003 0.00002 -0.00002 0.00000 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00002 0.00007 0.00001 0.00006 -0.00007 -0.00002 0.00013 0.00007 0.00007 0.00002 0.00006 -0.00003 0.00011 0.00002 -0.00003 0.00002 -0.00008 0.00003 0.00007 0.00002 0.00004 0.00006 0.00007 0.00008 0.00009 0.00011 0.00005 0.00007 0.00008 0.00010 0.00011 0.00010 0.00010 0.00010 0.00010 0.00004 0.00004 0.00003 0.00006 0.00004 0.00007 0.00008 0.00007 0.00009 0.00014 0.00013 0.00015 0.00016 0.00017 0.00018 0.00018 0.00019 0.00019 0.00011 0.00012 0.00013 -0.00002 0.00004 -0.00005 0.00000 -0.00008 -0.00002 0.00000 0.00009 -0.00006 0.00003 0.00005 0.00007 -0.00004 -0.00002 0.00005 0.00004 0.00003 0.00002 -0.00007 -0.00001 -0.00005 0.00001 -0.00000 -0.00002 0.00001 -0.00001 0.00005 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00000 -0.00001 0.00007 0.00011 0.00013 -0.00001 0.00010 -0.00005 -0.00005 -0.00008 -0.00002 0.00000 -0.00011 0.00004 -0.00002 0.00000 0.00004 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00003 -0.00001 -0.00002 0.00004 0.00001 0.00005 0.00002 0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00003 -0.00012 -0.00000 0.00013 -0.00004 -0.00002 0.00002 0.00002 0.00009 -0.00005 -0.00005 -0.00003 -0.00004 -0.00002 -0.00007 0.00009 0.00000 0.00002 0.00002 0.00004 0.00002 -0.00004 -0.00003 -0.00002 0.00006 0.00004 0.00001 -0.00004 -0.00002 -0.00006 0.00006 -0.00001 0.00005 -0.00005 -0.00003 -0.00003 0.00006 0.00001 -0.00006 -0.00006 0.00005 0.00001 0.00005 -0.00005 -0.00000 0.00002 0.00006 -0.00008 -0.00001 -0.00002 0.00003 -0.00000 0.00000 0.00000 0.00006 -0.00002 -0.00004 -0.00004 0.00001 0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00003 0.00004 -0.00081 -0.00089 -0.00088 -0.00008 -0.00012 -0.00003 -0.00007 0.00002 -0.00002 0.00015 0.00002 0.00011 -0.00003 0.00005 0.00004 -0.00011 0.00003 0.00003 0.00004 -0.00015 -0.00013 -0.00005 -0.00012 -0.00010 -0.00002 -0.00015 -0.00013 -0.00005 0.00015 0.00014 0.00016 0.00016 0.00015 0.00017 0.00006 0.00006 0.00007 0.00017 0.00015 0.00019 0.00016 0.00014 0.00019 0.00027 0.00025 0.00030 0.00029 0.00033 0.00033 0.00033 0.00037 0.00038 0.00023 0.00026 0.00027 -0.00022 -0.00018 -0.00022 -0.00018 -0.00029 -0.00025 0.00002 -0.00001 -0.00002 -0.00005 0.00017 0.00019 0.00021 0.00022 -0.00001 0.00002 -0.00002 0.00001 -0.00004 -0.00002 -0.00003 -0.00001 0.00003 0.00000 0.00001 -0.00002 0.00003 0.00003 0.00002 0.00001 -0.00001 0.00000 0.00002 0.00003 -0.00001 -0.00002 -0.00000 -0.00002 3.33385 3.32919 2.70780 1.82159 2.58069 2.69844 2.55409 2.49286 2.49610 2.57791 2.96216 2.90787 2.91203 2.90072 2.86300 2.07069 2.06713 2.06847 2.06324 2.06695 2.06957 2.06851 2.06517 2.06783 2.06519 2.52680 2.78210 2.04768 2.64895 2.65400 2.03748 2.62886 2.62339 2.04706 2.03996 2.62469 2.04372 2.62958 2.04522 1.89044 2.12771 1.90769 2.24774 1.79294 1.79959 1.91758 1.88330 1.94026 1.89453 1.91548 1.91187 1.95379 1.86089 1.90799 2.00003 1.87067 1.86761 1.91410 1.94999 1.95336 1.88145 1.87210 1.88981 1.91920 1.94196 1.95963 1.88189 1.86586 1.89210 1.94826 1.91656 1.94465 1.88033 1.88771 1.88400 2.00995 2.11107 2.16200 2.21872 2.03026 2.03407 2.12315 2.11872 2.04055 1.92300 2.14013 2.22003 2.09146 2.05242 2.13908 2.12880 2.07561 2.07870 2.00153 2.12644 2.15522 2.06290 2.10638 2.11390 2.07323 2.10377 2.10616 2.07511 2.08630 2.12177 -1.11823 2.96494 0.95176 3.12754 -0.00563 0.90759 -2.25291 -2.24420 0.87848 0.00365 -3.12933 -3.12877 0.02144 0.00596 -3.13674 -0.00001 3.13247 -0.00391 3.13881 -3.13410 -1.01230 1.05710 1.08648 -3.07490 -1.00550 -1.01032 1.11149 -3.10230 -2.97897 -0.89392 1.22871 -0.92333 1.16172 -2.99883 1.16569 -3.03244 -0.90981 3.07136 0.98753 -1.13677 0.99403 -1.08980 3.06908 -1.09724 3.10211 0.97781 -1.10373 3.09529 1.00883 1.02128 -1.06289 3.13384 3.09967 1.01550 -1.07096 -2.59897 0.56215 1.51234 -1.60972 -0.55878 2.60234 0.12763 -3.03271 -3.03457 0.08827 -2.37140 0.81372 0.78898 -2.30909 0.05674 -3.10799 -3.12652 -0.00807 3.10881 -0.01928 0.00877 -3.11932 3.12116 -0.01602 0.00222 -3.13496 -0.00365 -3.13766 3.12441 -0.00960 -3.14105 0.00335 -0.00389 3.14051 -3.14142 -0.00266 -0.00742 3.13134 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001038 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.033425e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7642 1.7617 1.4328 0.9639 1.3656 1.428 1.3516 1.3192 1.3209 1.3642 1.5676 1.5388 1.541 1.535 1.515 1.0958 1.0939 1.0946 1.0918 1.0938 1.0952 1.0946 1.0928 1.0942 1.0928 1.3371 1.4722 1.0836 1.4018 1.4044 1.0782 1.3911 1.3882 1.0833 1.0795 1.3889 1.0815 1.3915 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.3159 121.916 109.3031 128.7788 102.7305 103.1104 109.8681 107.9042 111.1637 108.5512 109.752 109.5436 111.9459 106.6222 109.3234 114.588 107.1812 107.005 109.6685 111.7239 111.918 107.8012 107.2651 108.2789 109.9584 111.264 112.278 107.8264 106.9068 108.4129 111.6239 109.8112 111.417 107.738 108.1594 107.947 115.1582 120.9551 123.8772 127.1268 116.322 116.5432 121.6443 121.3963 116.9152 110.1786 122.6168 127.2025 119.8326 117.5958 122.5589 121.9713 118.9238 119.1004 114.6762 121.8367 123.4871 118.1982 120.6858 121.1155 118.7882 120.5375 120.6728 118.8957 119.538 121.5661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 -64.0233 169.9297 54.5819 179.1991 -0.316 52.0028 -129.0784 -128.5842 50.3346 0.2009 -179.2982 -179.2711 1.2297 0.3383 -179.7243 0.0053 179.4757 -0.2255 179.8382 -179.5622 -57.9926 60.5702 62.2573 -176.173 -57.6103 -57.8785 63.6911 -177.7461 -170.6911 -51.2262 70.3909 -52.9117 66.5531 -171.8297 66.7857 -173.7494 -52.1322 175.9666 56.5727 -65.1433 56.9446 -62.4493 175.8346 -62.883 177.7231 56.0071 -63.2556 177.3282 57.7826 58.4957 -60.9205 179.5339 177.5849 58.1687 -61.3769 -148.8978 32.219 86.6633 -92.2199 -31.9988 149.1179 7.3114 -173.7608 -173.8673 5.0605 -135.8811 46.6119 45.1932 -132.3138 3.2515 -178.0761 -179.1349 -0.4626 178.1236 -1.1036 0.5037 -178.7235 178.8275 -0.9182 0.127 -179.6186 -0.2111 -179.7762 179.0148 -0.5503 -179.9683 0.192 -0.2238 179.9365 -179.9897 -0.151 -0.4252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 Grimme-D3 -0.0490070319 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 0 309.0859999999998 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2.832054 2.866147 7.295900 6.073669 7.199734 6.616639 7.640959 7.120944 7.844004 9.100224 6.996538 5.792320 4.662940 3.425582 5.692598 2.154157 3.868814 7.419929 1.081499 3.408923 2.156666 7.900869 8.551793 8.414339 6.986086 9.647996 9.688855 9.263111 5.985724 7.684081 7.103421 4.892265 8.241619 4.977409 4.951958 8.346950 0.000000 5.620888 2.875829 6.937068 4.838767 5.193796 4.925311 7.768285 6.624598 7.832388 9.096063 7.960306 5.202991 4.658323 3.420720 4.679084 3.857242 2.150652 5.195088 3.406272 1.082284 2.155042 6.852763 8.836789 7.846782 7.149499 9.928768 9.212646 9.366079 7.219246 8.911950 8.162899 5.442747 7.828455 4.783732 2.465027 5.733889 4.302665 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2404,-2.8086,-.7873;5.6006,.301,-.0062;-2.7264,-.9327,2.0667;-1.0857,1.49,-.0414;-1.5283,2.6455,.5364;-.4225,3.0914,-1.3825;-3.6143,-.6895,-.2445;-2.7582,-.0776,.9174;-3.607,.26,-1.4553;-5.0638,-.8309,.2589;-3.0789,-2.0663,-.6616;-1.3165,.2123,.553;-.3126,-.6511,.7391;1.1234,-.4026,.5301;-.4314,1.7852,-1.1865;1.9438,-1.3343,-.121;1.7441,.7577,1.0205;-1.1024,3.5712,-.3015;3.3099,-1.1367,-.2942;3.1044,.986,.8636;3.8723,.0316,.2037;-3.2184,.8788,1.1897;-4.3327,-.0845,-2.1977;-3.8786,1.2815,-1.1708;-2.6315,.2888,-1.9448;-5.7068,-1.1889,-.5503;-5.4607,.1304,.6022;-5.1503,-1.5527,1.0773;-2.0654,-1.999,-1.0648;-3.7194,-2.4931,-1.4394;-3.0646,-2.7611,.1817;-.5863,-1.6361,1.0984;-3.6221,-1.0045,2.4157;-.0017,1.0277,-1.8222;1.1444,1.4899,1.5476;-1.2863,4.6212,-.1316;3.9135,-1.8732,-.8069;3.5594,1.887,1.2542; 0.4263530 0.1595397 0.1311283 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 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= 580 RedAO= T EigKep= 1.81D-06 NBF= 580 NBsUse= 576 1.00D-06 EigRej= 9.92D-07 NBFU= 576 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= 596 595 596 596 596 MxSgAt= 38 MxSgA2= 38. 1 -1.36590352e+00 -6.80713406e-01 2.80236992e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004943217 0.011701140 -0.008800152 -0.014875007 -0.003555704 -0.001992095 -0.000508522 0.010303396 0.010522258 -0.001365944 0.010683493 -0.002607322 0.009849277 -0.004080554 0.015122351 -0.005268296 -0.011685202 -0.009048058 0.002544515 0.001140141 -0.002120865 0.000231183 -0.011773207 -0.006031148 0.000055900 -0.004385285 -0.004236163 0.005163128 0.001374881 0.001695268 -0.002414835 0.004294608 -0.002647650 0.000432134 0.004976776 0.002608731 -0.001073877 0.002753284 0.001184128 0.003191646 0.001057248 0.001731421 -0.006216007 0.010504859 -0.011273573 -0.003428648 -0.004780256 0.003526262 0.001147110 -0.003473276 0.003811197 0.003002746 -0.016835728 0.002915667 -0.003111645 0.002586438 -0.003263450 -0.000746002 -0.003781068 0.003257397 0.007472507 0.001652068 0.000776444 -0.000963801 0.001571189 0.000110796 0.001308308 0.001153171 -0.000843120 0.000040706 -0.000979687 0.001389849 -0.001626711 -0.000037785 0.000473617 0.000517660 0.000220906 -0.001885656 -0.000056262 -0.001746969 0.000800547 -0.001286481 0.001267154 0.001462556 -0.001304753 -0.001033324 0.000119351 0.001781130 -0.000012558 -0.001220466 -0.000127674 0.000522241 0.002004379 0.000867830 0.000235125 -0.000208681 0.001458200 0.000880555 0.001201270 0.000336036 0.000519553 0.001309049 0.001230258 -0.000250205 0.000081036 0.000163110 -0.000512940 0.000188859 -0.000320438 0.000316545 -0.000396357 -0.001041701 -0.000791024 0.000282322 0.016835728 0.004739865 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.02211187183 -1742.02211430105 -0.000002429218 -1742.02211431999 -0.000000018940 -1742.02211432463 -0.000000004641 -1742.02211432672 -0.000000002087 -1742.02211432696 -0.000000000236 -1742.02211432693 0.000000000025 -1742.02211432704 -0.000000000105 -1742.02211433 8 1.736269968408e+03 -8.012241799987e+03 2.576661481433e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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) PT146880.200S Wed Jul 7 06:41:40 2021 Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.421137 0.382787 -0.315160 0.292335 -0.169839 -0.189176 0.505163 -0.148357 -0.584015 -0.463429 -0.677856 -0.661228 -0.578957 0.819029 -0.143364 -0.294117 -0.552174 -0.051371 -0.533882 -0.470182 0.334145 0.199284 0.162597 0.165269 0.153973 0.161541 0.157304 0.150414 0.171465 0.157902 0.167879 0.200416 0.302603 0.207873 0.178118 0.169768 0.193017 0.179088 -0.00000 -101.56560 -101.56422 -19.13135 -14.41439 -14.35135 -14.31979 -10.25459 -10.25216 -10.24893 -10.23583 -10.23519 -10.22975 -10.21309 -10.20250 -10.19703 -10.19533 -10.19515 -10.18753 -10.15505 -10.15349 -10.14974 -9.48030 -9.47875 -7.24479 -7.24329 -7.23524 -7.23475 -7.23366 -7.23325 -1.09525 -1.03495 -0.92653 -0.91789 -0.88429 -0.86652 -0.83909 -0.82007 -0.79661 -0.76280 -0.75011 -0.69375 -0.68428 -0.68108 -0.65775 -0.63827 -0.63138 -0.60979 -0.58599 -0.56064 -0.53926 -0.51723 -0.50891 -0.49970 -0.48898 -0.47848 -0.46817 -0.46100 -0.45295 -0.44655 -0.44132 -0.43267 -0.43000 -0.42156 -0.41703 -0.39223 -0.38722 -0.38343 -0.37647 -0.37303 -0.37167 -0.36326 -0.35469 -0.34321 -0.33828 -0.33136 -0.32978 -0.32753 -0.32494 -0.31834 -0.30331 -0.29441 -0.28430 -0.27982 -0.26776 -0.24103 -0.05824 -0.03709 -0.02157 -0.01099 0.00120 0.00820 0.01257 0.01530 0.01938 0.02322 0.02813 0.03341 0.03613 0.03919 0.04265 0.04670 0.05095 0.05704 0.05915 0.06140 0.06493 0.06817 0.07206 0.07716 0.08014 0.08293 0.08734 0.09207 0.09752 0.10065 0.10266 0.10307 0.11130 0.11301 0.11590 0.11859 0.12219 0.12769 0.12923 0.13100 0.13407 0.13952 0.14269 0.14574 0.14983 0.15243 0.15738 0.16097 0.16193 0.16499 0.16934 0.17472 0.17665 0.17836 0.18064 0.18390 0.18948 0.19413 0.19618 0.19744 0.20039 0.20082 0.20298 0.20846 0.21032 0.21526 0.21810 0.22060 0.22169 0.22316 0.22692 0.22734 0.22986 0.23617 0.23728 0.23992 0.24303 0.24460 0.24929 0.25072 0.25464 0.26081 0.26345 0.26548 0.26726 0.26969 0.27301 0.27570 0.27907 0.28257 0.28542 0.28705 0.29190 0.29305 0.29734 0.29970 0.30198 0.30995 0.31292 0.31623 0.31826 0.32062 0.32807 0.32970 0.33064 0.34346 0.34570 0.35653 0.35847 0.36984 0.37309 0.37601 0.37960 0.38332 0.39822 0.40284 0.41568 0.42295 0.42864 0.43639 0.44194 0.44677 0.45726 0.45736 0.45883 0.46886 0.47271 0.48400 0.49058 0.49295 0.50142 0.50655 0.51527 0.52315 0.52626 0.53913 0.54553 0.55389 0.56025 0.56702 0.57101 0.57208 0.58397 0.59057 0.59504 0.60014 0.60610 0.60907 0.61961 0.62250 0.63119 0.63239 0.63926 0.64497 0.64962 0.65172 0.65783 0.66250 0.66813 0.67514 0.68002 0.69097 0.69438 0.69538 0.70063 0.70519 0.71451 0.72012 0.72136 0.72774 0.73207 0.73552 0.74268 0.74987 0.75368 0.75982 0.77273 0.77340 0.78474 0.79187 0.79889 0.80670 0.80857 0.82261 0.83168 0.83662 0.84382 0.85233 0.85394 0.85879 0.86112 0.86662 0.87286 0.87619 0.88492 0.88988 0.89471 0.90327 0.90718 0.91413 0.92238 0.92621 0.93062 0.94123 0.94984 0.95790 0.96290 0.97389 0.97893 0.98252 0.98406 0.99365 1.00412 1.00952 1.02122 1.03325 1.03689 1.05402 1.06266 1.07837 1.08470 1.08733 1.09211 1.12057 1.12298 1.12966 1.13489 1.15548 1.16602 1.18721 1.19308 1.19578 1.21358 1.21825 1.22941 1.24221 1.24873 1.25787 1.26070 1.27264 1.28204 1.30857 1.32026 1.32741 1.33276 1.34620 1.35013 1.36118 1.39306 1.40108 1.42018 1.44832 1.45738 1.46169 1.46764 1.48302 1.49202 1.49750 1.51952 1.52114 1.53447 1.53643 1.54433 1.55669 1.56435 1.56571 1.57258 1.57775 1.58425 1.60363 1.60760 1.61772 1.62292 1.62586 1.64153 1.65249 1.66028 1.67176 1.67299 1.68192 1.69487 1.69981 1.70802 1.71278 1.73456 1.73558 1.74810 1.75417 1.76566 1.77532 1.78182 1.79556 1.80228 1.81145 1.81844 1.82918 1.83698 1.84831 1.85378 1.86361 1.86981 1.87402 1.89483 1.90844 1.92345 1.93009 1.93912 1.95054 1.96291 1.97910 1.98659 1.99272 2.00762 2.01929 2.02515 2.03216 2.04385 2.04672 2.05714 2.06740 2.08061 2.11086 2.12068 2.13383 2.14662 2.15792 2.17663 2.19257 2.21708 2.22933 2.24248 2.24933 2.26561 2.26734 2.27422 2.28090 2.30187 2.31887 2.32814 2.33207 2.34431 2.36802 2.37814 2.38757 2.38909 2.41783 2.43852 2.44979 2.45459 2.47172 2.47831 2.48382 2.49225 2.52208 2.52463 2.53009 2.53214 2.54259 2.55247 2.55645 2.56258 2.56998 2.57905 2.58550 2.60727 2.61105 2.61744 2.62796 2.63160 2.65702 2.66252 2.66636 2.67855 2.69738 2.71176 2.72496 2.73715 2.74872 2.75563 2.76622 2.77797 2.79107 2.79583 2.80267 2.80806 2.81762 2.82441 2.83635 2.84011 2.84719 2.85198 2.87139 2.87982 2.89853 2.90539 2.92172 2.93272 2.94776 2.96915 2.98616 3.00875 3.02058 3.04860 3.06712 3.07551 3.09388 3.11878 3.12970 3.14295 3.15118 3.16794 3.17799 3.19490 3.20817 3.22573 3.25012 3.27745 3.29374 3.31599 3.34960 3.37402 3.39282 3.46624 3.53516 3.55438 3.56579 3.63343 3.64941 3.66519 3.69374 3.75033 3.78889 3.79335 3.79754 3.80997 3.83037 3.84219 3.84957 3.85861 3.88366 3.91151 3.93412 3.95170 3.99608 4.04797 4.07059 4.13919 4.17347 4.19470 4.27659 4.30396 4.31032 4.42026 4.46777 4.65007 4.82096 4.82310 5.12422 5.17039 5.43309 5.44942 5.68224 9.77094 9.81218 23.49624 23.73652 23.81531 23.83039 23.87394 23.93408 23.93612 23.96905 23.97851 24.00128 24.00595 24.01165 24.06832 24.14837 24.24086 25.82834 25.88622 26.10549 26.28991 26.58073 26.71220 35.49870 35.53924 35.68565 49.94763 215.76240 215.81138 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.447591 0.394833 -0.331628 0.294530 -0.179698 -0.195067 0.510053 -0.148607 -0.578136 -0.468001 -0.679511 -0.643728 -0.646898 0.734971 -0.123119 -0.271443 -0.577563 -0.046526 -0.474976 -0.475647 0.363697 0.201758 0.163010 0.164791 0.151554 0.161356 0.156208 0.148583 0.170177 0.158091 0.168715 0.205338 0.300057 0.205473 0.185421 0.176337 0.196105 0.181899 -0.00000 -1.39697913e+00 -5.77413139e-01 1.89261146e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.5508 -1.4676 0.4811 3.8721 -130.5888 -146.2598 -144.8562 3.0019 -0.2781 7.2611 9.9794 -5.6915 -4.2879 3.0019 -0.2781 7.2611 -119.5439 -1.7911 5.3912 1.0350 -22.4026 16.8574 -6.2192 -21.5030 26.4894 14.4747 -7602.6567 -2445.4116 -844.9254 45.4126 -148.7676 -34.6092 94.3698 -55.9298 36.8279 -1658.0361 -1348.1794 -629.8007 16.4629 7.8885 35.7035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1742.0221143 5.932E-9 1.673E-5 7.1268892,-5.6603313,-1.4665579,3.0664191,0.3162179,-4.8714921 C01 [X(C15H17Cl2N3O1)] 1.3596259 0.6756447 0.1252914 0.000001369 0.000008386 -0.000001966 -0.000017752 -0.000007631 -0.000003807 -0.000005090 0.000021962 0.000026586 -0.000049030 0.000037263 -0.000054597 0.000027613 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-0.000004122 -0.000002048 0.000004547 -0.000004042 -0.000004908 0.000002691 -0.000002519 -0.000006663 -0.000008205 -0.000000401 -0.000004396 -0.000003220 0.000001349 -0.000004131 -0.000006474 0.000002027 0.000000045 0.000001876 0.000001592 -0.000004828 -0.000002139 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2443,2.5609,-1.2557;-5.4677,-.6122,-.0789;2.7155,1.3938,1.9628;1.267,-1.4257,.243;1.7473,-2.4458,1.0135;.7284,-3.258,-.832;3.6894,.8258,-.2549;2.8272,.3659,.9709;3.7689,-.3074,-1.2929;5.1129,1.126,.2532;3.1002,2.085,-.9056;1.4144,-.0575,.6245;.3633,.7688,.6418;-1.0509,.4118,.4419;.6659,-1.9388,-.8534;-1.8949,1.1789,-.3731;-1.6289,-.6851,1.1015;1.3955,-3.5174,.3292;-3.2431,.8817,-.5443;-2.9703,-1.0096,.9516;-3.7628,-.2186,.1253;3.3253,-.5069,1.4077;4.5004,-.0495,-2.0642;4.0815,-1.2525,-.8378;2.8125,-.4686,-1.7943;5.7634,1.3817,-.5881;5.5456,.2565,.7593;5.1367,1.9752,.9435;2.105,1.8979,-1.3165;3.7438,2.4136,-1.7273;3.0238,2.9062,-.1886;.5759,1.8125,.8407;3.5946,1.5702,2.3166;.2201,-1.3195,-1.6152;-1.0111,-1.2878,1.7561;1.6258,-4.5141,.674;-3.8655,1.4909,-1.1855;-3.3925,-1.8582,1.474; Gaussian 16 GINC-DUBNIO PAULAPLA Optimization diniconazole_Z CONF8 octanol EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2443,2.5609,-1.2557;-5.4677,-.6122,-.0789;2.7155,1.3938,1.9628;1.267,-1.4257,.243;1.7473,-2.4458,1.0135;.7284,-3.258,-.832;3.6894,.8258,-.2549;2.8272,.3659,.9709;3.7689,-.3074,-1.2929;5.1129,1.126,.2532;3.1002,2.085,-.9056;1.4144,-.0575,.6245;.3633,.7688,.6418;-1.0509,.4118,.4419;.6659,-1.9388,-.8534;-1.8949,1.1789,-.3731;-1.6289,-.6851,1.1015;1.3955,-3.5174,.3292;-3.2431,.8817,-.5443;-2.9703,-1.0096,.9516;-3.7628,-.2186,.1253;3.3253,-.5069,1.4077;4.5004,-.0495,-2.0642;4.0815,-1.2525,-.8378;2.8125,-.4686,-1.7943;5.7634,1.3817,-.5881;5.5456,.2565,.7593;5.1367,1.9752,.9435;2.105,1.8979,-1.3165;3.7437,2.4136,-1.7273;3.0238,2.9062,-.1886;.5759,1.8125,.8407;3.5946,1.5702,2.3166;.2201,-1.3195,-1.6152;-1.0111,-1.2878,1.7561;1.6258,-4.5141,.674;-3.8655,1.4909,-1.1855;-3.3925,-1.8582,1.474; Optimization diniconazole_Z CONF8 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/octanol/CONF8/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 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7642 1.7617 1.4328 0.9639 1.3656 1.428 1.3516 1.3192 1.3209 1.3642 1.5676 1.5388 1.541 1.535 1.515 1.0958 1.0939 1.0946 1.0918 1.0938 1.0952 1.0946 1.0928 1.0942 1.0928 1.3371 1.4722 1.0836 1.4018 1.4044 1.0782 1.3911 1.3882 1.0833 1.0795 1.3889 1.0815 1.3915 1.0823 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.3159 121.916 109.3031 128.7788 102.7305 103.1104 109.8681 107.9042 111.1637 108.5512 109.752 109.5436 111.9459 106.6222 109.3234 114.588 107.1812 107.005 109.6685 111.7239 111.918 107.8012 107.2651 108.2789 109.9584 111.264 112.278 107.8264 106.9068 108.4129 111.6239 109.8112 111.417 107.738 108.1594 107.947 115.1582 120.9551 123.8772 127.1268 116.322 116.5432 121.6443 121.3963 116.9152 110.1786 122.6168 127.2025 119.8326 117.5958 122.5589 121.9713 118.9238 119.1004 114.6762 121.8367 123.4871 118.1982 120.6858 121.1155 118.7882 120.5375 120.6728 118.8957 119.538 121.5661 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 19 -64.0233 169.9297 54.5819 179.1991 -0.316 52.0028 -129.0784 -128.5842 50.3346 0.2009 -179.2982 -179.2711 1.2297 0.3383 -179.7243 0.0053 179.4757 -0.2255 179.8382 -179.5622 -57.9926 60.5702 62.2573 -176.173 -57.6103 -57.8785 63.6911 -177.7461 -170.6911 -51.2262 70.3909 -52.9117 66.5531 -171.8297 66.7857 -173.7494 -52.1322 175.9666 56.5727 -65.1433 56.9446 -62.4493 175.8346 -62.883 177.7231 56.0071 -63.2556 177.3282 57.7826 58.4957 -60.9205 179.5339 177.5849 58.1687 -61.3769 -148.8978 32.219 86.6633 -92.2199 -31.9988 149.1179 7.3114 -173.7608 -173.8673 5.0605 -135.8811 46.6119 45.1932 -132.3138 3.2515 -178.0761 -179.1349 -0.4626 178.1236 -1.1036 0.5037 -178.7235 178.8275 -0.9182 0.127 -179.6186 -0.2111 -179.7762 179.0148 -0.5503 -179.9683 0.192 -0.2238 179.9365 -179.9897 -0.151 -0.4252 179.4135 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00147 0.00244 0.00371 0.00379 0.00507 0.00682 0.00800 0.00952 0.01054 0.01605 0.01697 0.01765 0.01960 0.02200 0.02267 0.02420 0.02478 0.02552 0.02723 0.02914 0.03032 0.03660 0.03715 0.04467 0.04481 0.04520 0.04533 0.04663 0.04680 0.04743 0.04992 0.05128 0.05788 0.06082 0.06956 0.07208 0.07445 0.10853 0.11395 0.11680 0.11827 0.11855 0.11884 0.12188 0.12399 0.12468 0.13188 0.13656 0.14138 0.14366 0.14535 0.15122 0.15285 0.15444 0.16239 0.16479 0.17322 0.17530 0.17987 0.18449 0.18771 0.19451 0.19847 0.21492 0.22541 0.22818 0.24751 0.24951 0.25286 0.25333 0.27047 0.27179 0.27645 0.29272 0.31501 0.31647 0.32550 0.32903 0.32956 0.33058 0.33154 0.33182 0.33227 0.33400 0.33801 0.34013 0.34185 0.34782 0.35937 0.36124 0.36233 0.36441 0.36524 0.36878 0.37271 0.39251 0.40070 0.40324 0.41958 0.43402 0.44116 0.46246 0.46794 0.50124 0.50404 0.52586 0.56236 0.62537 Angle between quadratic step and forces= 73.52 degrees. 1 2 0.00038330 0.00000008 0.00000006 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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33378 3.32908 2.70767 1.82160 2.58059 2.69849 2.55415 2.49294 2.49612 2.57790 2.96227 2.90783 2.91205 2.90072 2.86296 2.07070 2.06713 2.06847 2.06323 2.06694 2.06956 2.06850 2.06516 2.06781 2.06518 2.52678 2.78207 2.04769 2.64897 2.65396 2.03747 2.62882 2.62336 2.04706 2.03995 2.62467 2.04374 2.62959 2.04522 1.89047 2.12784 1.90770 2.24761 1.79299 1.79962 1.91756 1.88328 1.94017 1.89458 1.91553 1.91190 1.95382 1.86091 1.90805 1.99994 1.87066 1.86759 1.91408 1.94995 1.95334 1.88149 1.87213 1.88982 1.91914 1.94192 1.95962 1.88193 1.86588 1.89216 1.94820 1.91657 1.94459 1.88038 1.88774 1.88403 2.00989 2.11107 2.16206 2.21878 2.03020 2.03406 2.12309 2.11876 2.04056 1.92298 2.14007 2.22010 2.09147 2.05243 2.13906 2.12880 2.07561 2.07869 2.00148 2.12645 2.15526 2.06295 2.10636 2.11386 2.07325 2.10378 2.10614 2.07512 2.08633 2.12173 -1.11742 2.96583 0.95263 3.12761 -0.00552 0.90762 -2.25284 -2.24422 0.87850 0.00351 -3.12934 -3.12887 0.02146 0.00591 -3.13678 0.00009 3.13244 -0.00394 3.13877 -3.13395 -1.01216 1.05715 1.08659 -3.07480 -1.00549 -1.01017 1.11162 -3.10225 -2.97912 -0.89407 1.22855 -0.92348 1.16157 -2.99899 1.16563 -3.03250 -0.90988 3.07120 0.98738 -1.13697 0.99387 -1.08995 3.06889 -1.09752 3.10185 0.97751 -1.10402 3.09496 1.00850 1.02094 -1.06326 3.13346 3.09944 1.01524 -1.07123 -2.59876 0.56233 1.51256 -1.60954 -0.55848 2.60260 0.12761 -3.03270 -3.03456 0.08832 -2.37157 0.81353 0.78877 -2.30931 0.05675 -3.10801 -3.12649 -0.00807 3.10884 -0.01926 0.00879 -3.11931 3.12113 -0.01603 0.00222 -3.13494 -0.00368 -3.13769 3.12440 -0.00961 -3.14104 0.00335 -0.00391 3.14048 -3.14141 -0.00264 -0.00742 3.13136 0.00001 0.00002 0.00003 -0.00000 0.00004 -0.00002 -0.00001 -0.00004 -0.00000 0.00001 -0.00002 0.00001 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0.00003 0.00002 0.00002 0.00002 0.00002 0.00002 0.00005 -0.00001 -0.00002 0.00005 0.00001 0.00007 0.00002 -0.00000 0.00001 0.00002 -0.00001 0.00001 0.00000 -0.00004 -0.00017 -0.00002 0.00019 -0.00005 -0.00003 0.00001 0.00004 0.00011 -0.00006 -0.00007 -0.00004 -0.00003 -0.00007 -0.00006 0.00011 0.00002 0.00002 0.00003 0.00004 0.00002 -0.00004 -0.00003 -0.00003 0.00008 0.00005 0.00001 -0.00005 -0.00003 -0.00008 0.00007 -0.00001 0.00007 -0.00006 -0.00005 -0.00003 0.00008 0.00002 -0.00010 -0.00010 0.00009 0.00001 0.00006 -0.00006 0.00000 0.00003 0.00008 -0.00011 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00007 -0.00000 -0.00006 -0.00001 -0.00001 0.00003 -0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00079 -0.00086 -0.00082 -0.00017 -0.00011 0.00011 0.00012 0.00004 0.00004 0.00011 0.00001 0.00018 0.00007 0.00007 0.00002 -0.00006 0.00005 -0.00001 0.00004 -0.00016 -0.00019 -0.00008 -0.00011 -0.00015 -0.00004 -0.00016 -0.00019 -0.00008 0.00023 0.00023 0.00023 0.00025 0.00025 0.00025 0.00013 0.00013 0.00014 0.00024 0.00021 0.00027 0.00024 0.00021 0.00027 0.00038 0.00035 0.00041 0.00050 0.00053 0.00053 0.00054 0.00057 0.00057 0.00040 0.00044 0.00044 -0.00031 -0.00032 -0.00029 -0.00030 -0.00040 -0.00041 0.00003 -0.00004 0.00003 -0.00003 0.00016 0.00019 0.00023 0.00026 0.00001 0.00005 -0.00002 0.00002 -0.00006 -0.00005 -0.00004 -0.00003 0.00003 0.00000 -0.00001 -0.00004 0.00003 0.00002 0.00003 0.00002 -0.00002 0.00000 0.00001 0.00003 0.00001 -0.00002 0.00002 -0.00001 3.33382 3.32917 2.70782 1.82159 2.58076 2.69840 2.55408 2.49285 2.49612 2.57794 2.96209 2.90789 2.91202 2.90071 2.86303 2.07070 2.06714 2.06848 2.06325 2.06696 2.06958 2.06852 2.06518 2.06783 2.06520 2.52680 2.78212 2.04768 2.64895 2.65401 2.03748 2.62888 2.62338 2.04706 2.03996 2.62469 2.04373 2.62960 2.04522 1.89043 2.12767 1.90768 2.24780 1.79294 1.79958 1.91757 1.88332 1.94028 1.89452 1.91547 1.91186 1.95379 1.86084 1.90799 2.00005 1.87069 1.86761 1.91411 1.94999 1.95336 1.88145 1.87210 1.88979 1.91922 1.94198 1.95963 1.88188 1.86585 1.89208 1.94828 1.91656 1.94466 1.88032 1.88769 1.88400 2.00997 2.11108 2.16197 2.21869 2.03029 2.03407 2.12315 2.11870 2.04056 1.92301 2.14015 2.21999 2.09148 2.05243 2.13906 2.12880 2.07562 2.07869 2.00155 2.12645 2.15519 2.06293 2.10635 2.11389 2.07324 2.10376 2.10616 2.07513 2.08631 2.12174 -1.11821 2.96497 0.95181 3.12745 -0.00562 0.90773 -2.25273 -2.24418 0.87855 0.00362 -3.12934 -3.12869 0.02154 0.00598 -3.13676 0.00003 3.13249 -0.00394 3.13881 -3.13411 -1.01235 1.05707 1.08648 -3.07495 -1.00552 -1.01033 1.11143 -3.10234 -2.97889 -0.89384 1.22879 -0.92323 1.16182 -2.99874 1.16576 -3.03237 -0.90974 3.07144 0.98759 -1.13670 0.99411 -1.08974 3.06916 -1.09714 3.10220 0.97791 -1.10352 3.09549 1.00903 1.02148 -1.06269 3.13403 3.09984 1.01567 -1.07079 -2.59907 0.56201 1.51227 -1.60984 -0.55889 2.60219 0.12763 -3.03274 -3.03452 0.08829 -2.37141 0.81372 0.78900 -2.30906 0.05676 -3.10797 -3.12651 -0.00805 3.10879 -0.01931 0.00876 -3.11935 3.12116 -0.01602 0.00221 -3.13497 -0.00365 -3.13766 3.12443 -0.00958 -3.14106 0.00335 -0.00390 3.14052 -3.14141 -0.00265 -0.00740 3.13135 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000038 0.000008 0.001473 0.000383 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.434604e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7642 1.7617 1.4328 0.9639 1.3656 1.428 1.3516 1.3192 1.3209 1.3642 1.5676 1.5388 1.541 1.535 1.515 1.0958 1.0939 1.0946 1.0918 1.0938 1.0952 1.0946 1.0928 1.0942 1.0928 1.3371 1.4722 1.0836 1.4018 1.4044 1.0782 1.3911 1.3882 1.0833 1.0795 1.3889 1.0815 1.3915 1.0823 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 5 5 12 4 15 8 8 8 9 9 10 3 3 3 7 7 12 7 7 7 23 23 24 7 7 7 26 26 27 7 7 7 29 29 30 4 4 8 12 12 14 13 13 16 4 4 6 1 1 14 14 14 20 5 5 6 16 16 21 17 17 21 2 2 19 3 4 4 4 5 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 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 33 12 15 15 18 18 9 10 11 10 11 11 7 12 22 12 22 22 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 8 13 13 14 32 32 16 17 17 6 34 34 14 19 19 20 35 35 6 36 36 21 37 37 21 38 38 19 20 20 108.3159 121.916 109.3031 128.7788 102.7305 103.1104 109.8681 107.9042 111.1637 108.5512 109.752 109.5436 111.9459 106.6222 109.3234 114.588 107.1812 107.005 109.6685 111.7239 111.918 107.8012 107.2651 108.2789 109.9584 111.264 112.278 107.8264 106.9068 108.4129 111.6239 109.8112 111.417 107.738 108.1594 107.947 115.1582 120.9551 123.8772 127.1268 116.322 116.5432 121.6443 121.3963 116.9152 110.1786 122.6168 127.2025 119.8326 117.5958 122.5589 121.9713 118.9238 119.1004 114.6762 121.8367 123.4871 118.1982 120.6858 121.1155 118.7882 120.5375 120.6728 118.8957 119.538 121.5661 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 33 33 33 12 15 5 5 15 15 5 5 12 12 4 4 18 18 15 15 9 9 9 10 10 10 11 11 11 8 8 8 10 10 10 11 11 11 8 8 8 9 9 9 11 11 11 8 8 8 9 9 9 10 10 10 3 3 7 7 22 22 4 4 8 8 12 12 32 32 13 13 17 17 13 13 16 16 1 1 14 14 14 14 35 35 16 16 37 37 17 17 38 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 8 8 8 5 5 12 12 12 12 15 15 15 15 18 18 15 15 18 18 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 12 22 18 18 8 13 8 13 6 34 6 34 6 36 4 34 5 36 3 12 22 3 12 22 3 12 22 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 26 27 28 29 30 31 29 30 31 29 30 31 4 13 4 13 4 13 14 32 14 32 16 17 16 17 1 19 1 19 20 35 20 35 21 37 21 37 21 38 21 38 2 20 2 20 2 19 2 -64.0233 169.9297 54.5819 179.1991 -0.316 52.0028 -129.0784 -128.5842 50.3346 0.2009 -179.2982 -179.2711 1.2297 0.3383 -179.7243 0.0053 179.4757 -0.2255 179.8382 -179.5622 -57.9926 60.5702 62.2573 -176.173 -57.6103 -57.8785 63.6911 -177.7461 -170.6911 -51.2262 70.3909 -52.9117 66.5531 -171.8297 66.7857 -173.7494 -52.1322 175.9666 56.5727 -65.1433 56.9446 -62.4493 175.8346 -62.883 177.7231 56.0071 -63.2556 177.3282 57.7826 58.4957 -60.9205 179.5339 177.5849 58.1687 -61.3769 -148.8978 32.219 86.6633 -92.2199 -31.9988 149.1179 7.3114 -173.7608 -173.8673 5.0605 -135.8811 46.6119 45.1932 -132.3138 3.2515 -178.0761 -179.1349 -0.4626 178.1236 -1.1036 0.5037 -178.7235 178.8275 -0.9182 0.127 -179.6186 -0.2111 -179.7762 179.0148 -0.5503 -179.9683 0.192 -0.2238 179.9365 -179.9897 -0.151 -0.4252 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 601 A 580 A 580 926 601 85 85 1957.3413046079 38 38 38 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 -0.0486521255 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.412109 0.000000 5.234501 8.669371 0.000000 4.944216 6.791319 3.606293 0.000000 6.258194 7.524107 4.071980 1.365587 0.000000 6.158719 6.779270 5.779198 2.191626 2.259183 0.000000 5.324758 9.270997 2.487794 3.344373 4.010376 5.077186 0.000000 5.133471 8.418143 1.432836 2.484714 3.012202 4.559413 1.567564 0.000000 5.775788 9.321010 3.821386 3.141489 3.738790 4.261834 1.538758 2.542551 0.000000 6.689470 10.727598 2.956692 4.615415 4.966137 6.294537 1.540991 2.513393 2.500247 0.000000 4.384427 9.020379 2.975433 4.123663 5.102994 5.846210 1.534996 2.559476 2.514052 2.512657 0.000000 4.178470 6.940215 2.364365 1.427980 2.442503 3.582615 2.594003 1.515013 3.046651 3.900928 3.126205 0.000000 3.065334 6.035524 2.769211 2.406499 3.519483 4.303485 3.445280 2.518234 4.061864 4.778829 3.408403 1.337115 0.000000 2.745483 4.563785 4.178898 2.964599 4.040132 4.272746 4.809097 3.914330 5.172744 6.207932 4.674073 2.516266 1.472210 0.000000 4.904796 6.323003 4.820587 1.351595 2.216281 1.320888 4.140343 3.648414 3.533149 5.513013 4.703078 2.506707 3.107686 3.185992 0.000000 1.764163 4.007418 5.172857 4.142615 5.322275 5.174753 5.596721 4.976547 5.927369 7.035963 5.104486 3.670929 2.509542 1.401776 4.063011 0.000000 4.029984 4.016887 4.892601 3.109954 3.808755 3.989368 5.692693 4.580263 5.917084 7.032193 5.836623 3.143779 2.508791 1.404416 3.264882 2.391587 0.000000 6.813635 7.463973 5.341421 2.097406 1.319207 1.364168 4.946285 4.188221 4.309063 5.948564 5.984722 3.472485 4.419740 4.629962 2.103128 5.777137 4.214914 0.000000 2.705759 2.719790 6.484784 5.126895 6.197015 5.743897 6.938756 6.277796 7.151379 8.397529 6.466510 4.892932 3.798118 2.449294 4.830180 1.391111 2.787324 6.452284 0.000000 4.538655 2.730731 6.255187 4.316280 4.931815 4.681562 7.012543 5.958517 7.137757 8.389696 7.062323 4.498835 3.790986 2.442172 4.164544 2.774980 1.388224 5.073197 2.426703 0.000000 3.996956 1.761672 6.924180 5.173949 6.009191 5.506788 7.534593 6.669700 7.664533 8.977868 7.312290 5.203718 4.273907 2.802119 4.850755 2.385422 2.392497 6.126322 1.388917 1.391518 0.000000 6.114424 8.918478 2.071906 2.537206 2.530756 4.396514 2.161657 1.095769 2.744049 2.682295 3.481376 2.113524 3.314752 4.574767 3.773034 5.767529 4.966895 3.735003 6.991636 6.332152 7.208964 0.000000 6.361544 10.179486 4.635235 4.203817 4.774251 5.103054 2.167349 3.490503 1.093876 2.669628 2.803378 4.092954 5.010725 6.108271 4.442871 6.728260 6.927803 5.234011 7.946053 8.113501 8.550049 3.693788 0.000000 6.563538 9.600680 4.088049 3.019832 3.209241 3.907101 2.193792 2.731957 1.094585 2.812697 3.479413 3.267927 4.483227 5.545203 3.483905 6.468783 6.057341 3.702134 7.634830 7.279349 7.970511 2.483944 1.768267 0.000000 5.091658 8.457262 4.194480 2.730463 3.595492 3.612555 2.194102 2.888396 1.091815 3.467946 2.719028 2.823853 3.669333 4.549947 2.766729 5.185942 5.306502 3.976492 6.329007 6.424478 6.854340 3.243079 1.759986 1.771958 0.000000 7.137462 11.418102 3.974553 5.365602 5.774363 6.851105 2.172937 3.476130 2.706969 1.093778 2.772747 4.738699 5.572189 6.959649 6.089372 7.664038 7.859566 6.627254 9.020481 9.185143 9.685977 3.673471 2.412868 3.135299 3.685920 0.000000 7.447968 11.079276 3.278886 4.626296 4.668368 6.171709 2.190463 2.728760 2.772418 1.095161 3.477817 4.145262 5.208847 6.605963 5.588549 7.582505 7.244102 5.625851 8.906811 8.611658 9.342024 2.435714 3.026242 2.640376 3.810072 1.768938 0.000000 6.774607 10.963247 2.690531 5.199093 5.571086 7.069044 2.202663 2.814953 3.475922 1.094603 2.752871 4.253057 4.932669 6.401694 6.207694 7.197957 7.271508 6.673922 8.580757 8.638971 9.202282 3.107581 3.681005 3.834590 4.343835 1.758086 1.776183 0.000000 3.414760 8.073278 3.373490 3.765689 4.942050 5.358424 2.187891 2.846185 2.762658 3.479564 1.092838 2.840393 2.853612 3.906421 4.123733 4.172078 5.143978 5.704095 5.498263 6.273446 6.402258 3.833236 3.176403 3.749762 2.515743 3.765778 4.340620 3.782133 0.000000 5.012426 9.834824 3.964067 4.975570 5.925413 6.485411 2.166129 3.509012 2.755510 2.730330 1.094239 4.130722 4.443565 5.630409 5.401819 5.929012 6.816855 6.702195 7.249995 7.998324 8.167538 4.304950 2.598591 3.787526 3.029577 2.537996 3.752703 3.043905 1.766439 0.000000 4.412935 9.192221 2.647777 4.694440 5.631850 6.609092 2.185321 2.799324 3.478736 2.780063 1.092847 3.469109 3.512300 4.818991 5.429108 5.216453 6.017423 6.646924 6.595370 7.250003 7.477992 3.780010 3.799251 4.339927 3.743249 3.160587 3.778735 2.571509 1.770042 1.768795 0.000000 2.875337 6.576472 2.452024 3.364641 4.419848 5.341456 3.444988 2.679243 4.386492 4.626146 3.081545 2.060815 1.083590 2.183423 4.117042 2.824802 3.341724 5.416749 4.167609 4.533413 4.843654 3.641546 5.225654 4.949842 4.141145 5.397938 5.208246 4.564852 2.645541 4.122057 2.871914 0.000000 6.095702 9.624347 0.963948 4.323536 4.608542 6.437467 2.678762 1.962219 4.072366 2.600057 3.300332 3.204073 3.726776 5.141737 5.562336 6.125597 5.817918 5.888054 7.444014 7.184506 7.882458 2.283191 4.757642 4.260864 4.654902 3.629988 2.820826 2.104142 3.940314 4.133626 2.896027 3.368993 0.000000 4.163029 5.933921 5.137215 2.135482 3.242031 2.151608 4.299834 4.040472 3.704338 5.780205 4.515397 2.834631 3.078168 2.974004 1.078185 3.501146 3.346906 3.161191 4.240977 4.106485 4.483819 4.409182 4.487299 3.939441 2.734372 6.251352 6.040124 6.447794 3.740782 5.134631 5.268036 3.995906 5.932703 0.000000 4.892611 4.866785 4.595782 2.738286 3.082413 3.688621 5.532238 4.252522 5.753753 6.751921 5.946669 2.945733 2.712965 2.148817 3.169496 3.376275 1.083258 3.577563 3.870464 2.136198 3.372621 4.419924 6.819450 5.715229 5.281732 7.649533 6.809432 7.007283 5.412892 6.960090 6.136098 3.601158 5.449299 3.589235 0.000000 7.875023 8.130783 6.144268 3.138897 2.099528 2.156685 5.799578 5.034456 5.114455 6.644349 6.943804 4.461856 5.431702 5.611008 3.144329 6.775093 5.043522 1.079496 7.369198 5.786478 6.912973 4.414109 5.974398 4.353575 4.885384 7.312500 6.175006 7.383026 6.730893 7.631783 7.599934 6.415300 6.602510 4.173938 4.305029 0.000000 2.832054 2.866147 7.295900 6.073669 7.199734 6.616639 7.640959 7.120944 7.844004 9.100224 6.996538 5.792320 4.662940 3.425582 5.692598 2.154157 3.868814 7.419929 1.081499 3.408923 2.156666 7.900869 8.551793 8.414339 6.986086 9.647996 9.688855 9.263111 5.985724 7.684081 7.103421 4.892265 8.241619 4.977409 4.951958 8.346950 0.000000 5.620888 2.875829 6.937068 4.838767 5.193796 4.925311 7.768285 6.624598 7.832388 9.096063 7.960306 5.202991 4.658323 3.420720 4.679084 3.857242 2.150652 5.195088 3.406272 1.082284 2.155042 6.852763 8.836789 7.846782 7.149499 9.928768 9.212646 9.366079 7.219246 8.911950 8.162899 5.442747 7.828455 4.783732 2.465027 5.733889 4.302665 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2404,-2.8086,-.7873;5.6006,.301,-.0062;-2.7264,-.9327,2.0667;-1.0857,1.49,-.0414;-1.5283,2.6455,.5364;-.4225,3.0914,-1.3825;-3.6143,-.6895,-.2445;-2.7582,-.0776,.9174;-3.607,.26,-1.4553;-5.0638,-.8309,.2589;-3.0789,-2.0663,-.6616;-1.3165,.2123,.553;-.3126,-.6511,.7391;1.1234,-.4026,.5301;-.4314,1.7852,-1.1865;1.9438,-1.3343,-.121;1.7441,.7577,1.0205;-1.1024,3.5712,-.3015;3.3099,-1.1367,-.2942;3.1044,.986,.8636;3.8723,.0316,.2037;-3.2184,.8788,1.1897;-4.3327,-.0845,-2.1977;-3.8786,1.2815,-1.1708;-2.6315,.2888,-1.9448;-5.7068,-1.1889,-.5503;-5.4607,.1304,.6022;-5.1503,-1.5527,1.0773;-2.0654,-1.999,-1.0648;-3.7194,-2.4931,-1.4394;-3.0646,-2.7611,.1817;-.5863,-1.6361,1.0984;-3.6221,-1.0045,2.4157;-.0017,1.0277,-1.8222;1.1444,1.4899,1.5476;-1.2863,4.6212,-.1316;3.9135,-1.8732,-.8069;3.5594,1.887,1.2542; 0.4263530 0.1595397 0.1311283 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= 580 RedAO= T EigKep= 1.81D-06 NBF= 580 NBsUse= 576 1.00D-06 EigRej= 9.92D-07 NBFU= 576 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= 593 593 593 593 593 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02211432687 -1742.02211433 1 1.736269967073e+03 -8.012241802664e+03 2.576661485445e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11745 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 6606028800 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= 810000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 4.17D-14 1.00D-09 XBig12= 2.94D+02 1.02D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.17D-14 1.00D-09 XBig12= 4.11D+01 8.80D-01. 114 vectors produced by pass 2 Test12= 4.17D-14 1.00D-09 XBig12= 3.53D-01 5.75D-02. 114 vectors produced by pass 3 Test12= 4.17D-14 1.00D-09 XBig12= 2.02D-03 3.39D-03. 114 vectors produced by pass 4 Test12= 4.17D-14 1.00D-09 XBig12= 6.29D-06 2.31D-04. 99 vectors produced by pass 5 Test12= 4.17D-14 1.00D-09 XBig12= 1.36D-08 1.08D-05. 44 vectors produced by pass 6 Test12= 4.17D-14 1.00D-09 XBig12= 2.50D-11 3.56D-07. 3 vectors produced by pass 7 Test12= 4.17D-14 1.00D-09 XBig12= 3.42D-14 1.60D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 716 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 310.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.460 0.851 320.596 -15.007 15.879 236.594 393.231 0.846 364.271 -24.514 22.851 277.489 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT117952.100S Wed Jul 7 08:45:11 2021 -101.56560 -101.56422 -19.13135 -14.41439 -14.35135 -14.31979 -10.25459 -10.25216 -10.24893 -10.23583 -10.23519 -10.22975 -10.21309 -10.20250 -10.19703 -10.19533 -10.19515 -10.18753 -10.15505 -10.15349 -10.14974 -9.48030 -9.47875 -7.24479 -7.24329 -7.23524 -7.23475 -7.23366 -7.23325 -1.09525 -1.03495 -0.92653 -0.91789 -0.88429 -0.86652 -0.83909 -0.82007 -0.79661 -0.76280 -0.75011 -0.69375 -0.68428 -0.68108 -0.65775 -0.63827 -0.63138 -0.60979 -0.58599 -0.56064 -0.53926 -0.51723 -0.50891 -0.49970 -0.48898 -0.47848 -0.46817 -0.46100 -0.45295 -0.44655 -0.44132 -0.43267 -0.43000 -0.42156 -0.41703 -0.39223 -0.38722 -0.38343 -0.37647 -0.37303 -0.37167 -0.36326 -0.35469 -0.34321 -0.33828 -0.33136 -0.32978 -0.32753 -0.32494 -0.31834 -0.30331 -0.29441 -0.28430 -0.27982 -0.26776 -0.24103 -0.05824 -0.03709 -0.02157 -0.01099 0.00120 0.00820 0.01257 0.01530 0.01938 0.02322 0.02813 0.03341 0.03613 0.03919 0.04265 0.04670 0.05095 0.05704 0.05915 0.06140 0.06493 0.06817 0.07206 0.07716 0.08014 0.08293 0.08734 0.09207 0.09752 0.10065 0.10266 0.10307 0.11130 0.11301 0.11590 0.11859 0.12219 0.12769 0.12923 0.13100 0.13407 0.13952 0.14269 0.14574 0.14983 0.15243 0.15738 0.16097 0.16193 0.16499 0.16934 0.17472 0.17665 0.17836 0.18064 0.18390 0.18948 0.19413 0.19618 0.19744 0.20039 0.20082 0.20298 0.20846 0.21032 0.21526 0.21810 0.22060 0.22169 0.22316 0.22692 0.22734 0.22986 0.23617 0.23728 0.23992 0.24303 0.24460 0.24929 0.25072 0.25464 0.26081 0.26345 0.26548 0.26726 0.26969 0.27301 0.27570 0.27907 0.28257 0.28542 0.28705 0.29190 0.29305 0.29734 0.29970 0.30198 0.30995 0.31292 0.31623 0.31826 0.32062 0.32807 0.32970 0.33064 0.34346 0.34570 0.35653 0.35847 0.36984 0.37309 0.37601 0.37960 0.38332 0.39822 0.40284 0.41568 0.42295 0.42864 0.43639 0.44194 0.44677 0.45726 0.45736 0.45883 0.46886 0.47271 0.48400 0.49058 0.49295 0.50142 0.50655 0.51527 0.52315 0.52626 0.53913 0.54553 0.55389 0.56025 0.56702 0.57101 0.57208 0.58397 0.59057 0.59504 0.60014 0.60610 0.60907 0.61961 0.62250 0.63119 0.63239 0.63926 0.64497 0.64962 0.65172 0.65783 0.66250 0.66813 0.67514 0.68002 0.69097 0.69438 0.69538 0.70063 0.70519 0.71451 0.72012 0.72136 0.72774 0.73207 0.73552 0.74268 0.74987 0.75368 0.75982 0.77273 0.77340 0.78474 0.79187 0.79889 0.80670 0.80857 0.82261 0.83168 0.83662 0.84382 0.85233 0.85394 0.85879 0.86112 0.86662 0.87286 0.87619 0.88492 0.88988 0.89471 0.90327 0.90718 0.91413 0.92238 0.92621 0.93062 0.94123 0.94984 0.95790 0.96290 0.97389 0.97893 0.98252 0.98406 0.99365 1.00412 1.00952 1.02122 1.03325 1.03689 1.05402 1.06266 1.07837 1.08470 1.08733 1.09211 1.12057 1.12298 1.12966 1.13489 1.15548 1.16602 1.18721 1.19308 1.19578 1.21358 1.21825 1.22941 1.24221 1.24873 1.25787 1.26070 1.27264 1.28204 1.30857 1.32026 1.32741 1.33276 1.34620 1.35013 1.36118 1.39306 1.40108 1.42018 1.44832 1.45738 1.46169 1.46764 1.48302 1.49202 1.49750 1.51952 1.52114 1.53447 1.53643 1.54433 1.55669 1.56435 1.56571 1.57258 1.57775 1.58425 1.60363 1.60760 1.61772 1.62292 1.62586 1.64153 1.65249 1.66028 1.67176 1.67299 1.68192 1.69487 1.69981 1.70802 1.71278 1.73456 1.73558 1.74810 1.75417 1.76566 1.77532 1.78182 1.79556 1.80228 1.81145 1.81844 1.82918 1.83698 1.84831 1.85378 1.86361 1.86981 1.87402 1.89483 1.90844 1.92345 1.93009 1.93912 1.95054 1.96291 1.97910 1.98659 1.99272 2.00762 2.01929 2.02515 2.03216 2.04385 2.04672 2.05714 2.06740 2.08061 2.11086 2.12068 2.13383 2.14662 2.15792 2.17663 2.19257 2.21708 2.22933 2.24248 2.24933 2.26561 2.26734 2.27422 2.28090 2.30187 2.31887 2.32814 2.33207 2.34431 2.36802 2.37814 2.38757 2.38909 2.41783 2.43852 2.44979 2.45459 2.47172 2.47831 2.48382 2.49225 2.52208 2.52463 2.53009 2.53214 2.54259 2.55247 2.55645 2.56258 2.56998 2.57905 2.58550 2.60727 2.61105 2.61744 2.62796 2.63160 2.65702 2.66252 2.66636 2.67855 2.69738 2.71176 2.72496 2.73715 2.74872 2.75563 2.76622 2.77797 2.79107 2.79583 2.80267 2.80806 2.81762 2.82441 2.83635 2.84011 2.84719 2.85198 2.87139 2.87982 2.89853 2.90539 2.92172 2.93272 2.94776 2.96915 2.98616 3.00875 3.02058 3.04860 3.06712 3.07551 3.09388 3.11878 3.12970 3.14295 3.15118 3.16794 3.17799 3.19490 3.20817 3.22573 3.25012 3.27745 3.29374 3.31599 3.34960 3.37402 3.39282 3.46624 3.53516 3.55438 3.56579 3.63343 3.64941 3.66519 3.69374 3.75033 3.78889 3.79335 3.79754 3.80997 3.83037 3.84219 3.84957 3.85861 3.88366 3.91151 3.93412 3.95170 3.99608 4.04797 4.07059 4.13919 4.17347 4.19470 4.27659 4.30396 4.31032 4.42026 4.46777 4.65007 4.82096 4.82310 5.12422 5.17039 5.43309 5.44942 5.68224 9.77094 9.81218 23.49624 23.73652 23.81531 23.83039 23.87394 23.93408 23.93612 23.96905 23.97851 24.00128 24.00595 24.01165 24.06832 24.14837 24.24086 25.82834 25.88622 26.10549 26.28991 26.58073 26.71220 35.49870 35.53924 35.68565 49.94763 215.76240 215.81138 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.447591 0.394833 -0.331628 0.294530 -0.179698 -0.195067 0.510053 -0.148607 -0.578136 -0.468001 -0.679511 -0.643728 -0.646898 0.734971 -0.123119 -0.271443 -0.577563 -0.046526 -0.474977 -0.475648 0.363697 0.201758 0.163010 0.164791 0.151554 0.161356 0.156208 0.148583 0.170177 0.158091 0.168715 0.205338 0.300057 0.205473 0.185421 0.176337 0.196105 0.181899 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Cl Cl O N N N C C C C C C C C C C C C C C C 0.447591 0.394833 -0.031571 0.294530 -0.179698 -0.195067 0.510053 0.053151 -0.098781 -0.001853 -0.182528 -0.643728 -0.441560 0.734971 0.082354 -0.271443 -0.392142 0.129810 -0.278871 -0.293749 0.363697 0.00000 -1.39697900e+00 -5.77413721e-01 1.89261358e-01 3.73459734e+02 8.51391607e-01 3.20596172e+02 -1.50069822e+01 1.58786636e+01 2.36593942e+02 -4.8250 0.0009 0.0012 0.0018 6.1933 13.2369 30.0824 34.3358 38.8430 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.7381 34.3036 38.1722 44.2449 61.1508 89.5042 102.9699 128.2496 157.1764 172.7533 186.2018 220.9531 224.5594 233.4812 248.2012 267.2573 281.3556 293.1218 298.0015 315.3056 353.6439 364.4319 392.3296 396.6548 400.6280 426.5336 439.6116 457.7953 496.1911 552.2060 561.9839 602.0537 638.8170 656.3754 681.1998 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2.1468 1.4765 1.4307 3.9009 1.4112 1.6708 1.6893 1.6253 6.9309 1.2063 1.4320 4.4547 2.6956 1.4228 2.2860 3.7285 2.9766 2.8672 2.2939 1.4222 2.9474 1.9456 1.8466 1.5425 2.5719 2.0300 1.7721 3.8881 3.0396 1.6891 1.6093 1.7500 3.1162 1.2381 1.2373 2.9295 1.8226 1.2542 3.0119 1.0487 1.0450 1.0531 1.0757 2.3030 1.0617 1.0586 3.9702 7.2146 6.3068 8.0704 1.0357 1.0365 1.0509 1.0690 1.1021 1.1022 1.1015 1.1007 1.1024 1.0998 1.0884 1.0899 1.0956 1.0937 1.0969 1.1009 1.0664 0.0043 0.0052 0.0037 0.0058 0.0078 0.0279 0.0455 0.0578 0.0972 0.1030 0.1322 0.0463 0.1079 0.0572 0.0674 0.0921 0.1093 0.0747 0.0830 0.1355 0.2380 0.2472 0.3839 0.2498 0.3923 0.4550 0.4530 0.4255 0.6147 0.6215 0.8410 0.9350 1.0996 1.4846 0.8592 1.7537 1.7014 1.3836 1.2182 2.2640 0.5805 0.9763 0.6801 0.6598 1.8063 0.6804 0.8299 0.8870 0.8600 3.6893 0.6687 0.8201 2.6016 1.6838 0.9165 1.4967 2.4853 2.1447 2.0957 1.7723 1.1595 2.5264 1.6783 1.6473 1.3800 2.3237 1.8608 1.6590 3.8243 3.0220 1.6994 1.7067 1.9000 3.5480 1.4307 1.4352 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1647.62 1692.46 1735.42 1740.89 1770.38 1772.97 1781.71 1794.63 1813.59 1858.98 1869.00 1880.11 1930.30 1953.12 2000.08 2014.92 2018.76 2029.51 2052.44 2054.49 2096.81 2123.09 2131.38 2140.87 2156.26 2156.99 2162.56 2180.04 2202.51 2279.46 2331.26 2468.76 4336.51 4349.08 4354.80 4361.21 4427.25 4432.44 4437.15 4442.06 4457.94 4464.60 4581.47 4590.57 4616.87 4626.13 4673.15 4694.39 5499.17 0.298635 0.319136 0.320080 0.248107 -1741.723479 -1741.702979 -1741.702035 -1741.774007 200.261 77.564 151.480 0.000 0.000 0.000 0.889 2.981 43.232 0.889 2.981 34.843 198.483 71.602 73.405 1 0.594 1.984 5.847 2 0.594 1.983 5.564 3 0.594 1.982 5.352 4 0.595 1.980 5.059 5 0.597 1.973 4.420 6 0.602 1.957 3.671 7 0.605 1.947 3.397 8 0.611 1.925 2.972 9 0.621 1.895 2.583 10 0.626 1.876 2.405 11 0.632 1.859 2.265 12 0.648 1.809 1.951 13 0.649 1.804 1.922 14 0.654 1.790 1.852 15 0.662 1.766 1.743 16 0.672 1.733 1.614 17 0.681 1.708 1.525 18 0.688 1.687 1.456 19 0.691 1.677 1.428 20 0.703 1.644 1.334 21 0.730 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1742.0221143 4.388E-9 1.672E-5 0.2986354 0.3191356 -1741.7029787 -1741.7020345 -1741.7740075 7.1268894,-5.6603313,-1.4665581,3.0664176,0.3162199,-4.8714906 C01 [X(C15H17Cl2N3O1)] 1.3596258 0.6756453 0.1252915 -0.2450951 -0.2594522 0.1452494 -0.2479269 -0.7102264 0.3768582 0.148534 0.4027668 -0.3208845 -1.1772673 -0.2073012 -0.0916301 -0.2489209 -0.1660084 0.0080979 -0.1284847 0.0003155 -0.1122326 -0.6160846 -0.1530251 0.0068955 -0.1422204 -0.8933351 -0.3391309 -0.0668017 -0.3306792 -1.1292007 -0.2524363 -0.1745369 -0.0474155 0.067802 -0.9678839 -0.319462 0.0347979 -0.2731437 -0.043555 -0.2049996 -0.2874781 -0.1746836 -0.0610418 -0.0563055 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Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 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oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/octanol/CONF8/ #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 diniconazole_Z CONF8 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1957.3413046079 38 38 38 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 -0.0486521255 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.412109 0.000000 5.234501 8.669371 0.000000 4.944216 6.791319 3.606293 0.000000 6.258194 7.524107 4.071980 1.365587 0.000000 6.158719 6.779270 5.779198 2.191626 2.259183 0.000000 5.324758 9.270997 2.487794 3.344373 4.010376 5.077186 0.000000 5.133471 8.418143 1.432836 2.484714 3.012202 4.559413 1.567564 0.000000 5.775788 9.321010 3.821386 3.141489 3.738790 4.261834 1.538758 2.542551 0.000000 6.689470 10.727598 2.956692 4.615415 4.966137 6.294537 1.540991 2.513393 2.500247 0.000000 4.384427 9.020379 2.975433 4.123663 5.102994 5.846210 1.534996 2.559476 2.514052 2.512657 0.000000 4.178470 6.940215 2.364365 1.427980 2.442503 3.582615 2.594003 1.515013 3.046651 3.900928 3.126205 0.000000 3.065334 6.035524 2.769211 2.406499 3.519483 4.303485 3.445280 2.518234 4.061864 4.778829 3.408403 1.337115 0.000000 2.745483 4.563785 4.178898 2.964599 4.040132 4.272746 4.809097 3.914330 5.172744 6.207932 4.674073 2.516266 1.472210 0.000000 4.904796 6.323003 4.820587 1.351595 2.216281 1.320888 4.140343 3.648414 3.533149 5.513013 4.703078 2.506707 3.107686 3.185992 0.000000 1.764163 4.007418 5.172857 4.142615 5.322275 5.174753 5.596721 4.976547 5.927369 7.035963 5.104486 3.670929 2.509542 1.401776 4.063011 0.000000 4.029984 4.016887 4.892601 3.109954 3.808755 3.989368 5.692693 4.580263 5.917084 7.032193 5.836623 3.143779 2.508791 1.404416 3.264882 2.391587 0.000000 6.813635 7.463973 5.341421 2.097406 1.319207 1.364168 4.946285 4.188221 4.309063 5.948564 5.984722 3.472485 4.419740 4.629962 2.103128 5.777137 4.214914 0.000000 2.705759 2.719790 6.484784 5.126895 6.197015 5.743897 6.938756 6.277796 7.151379 8.397529 6.466510 4.892932 3.798118 2.449294 4.830180 1.391111 2.787324 6.452284 0.000000 4.538655 2.730731 6.255187 4.316280 4.931815 4.681562 7.012543 5.958517 7.137757 8.389696 7.062323 4.498835 3.790986 2.442172 4.164544 2.774980 1.388224 5.073197 2.426703 0.000000 3.996956 1.761672 6.924180 5.173949 6.009191 5.506788 7.534593 6.669700 7.664533 8.977868 7.312290 5.203718 4.273907 2.802119 4.850755 2.385422 2.392497 6.126322 1.388917 1.391518 0.000000 6.114424 8.918478 2.071906 2.537206 2.530756 4.396514 2.161657 1.095769 2.744049 2.682295 3.481376 2.113524 3.314752 4.574767 3.773034 5.767529 4.966895 3.735003 6.991636 6.332152 7.208964 0.000000 6.361544 10.179486 4.635235 4.203817 4.774251 5.103054 2.167349 3.490503 1.093876 2.669628 2.803378 4.092954 5.010725 6.108271 4.442871 6.728260 6.927803 5.234011 7.946053 8.113501 8.550049 3.693788 0.000000 6.563538 9.600680 4.088049 3.019832 3.209241 3.907101 2.193792 2.731957 1.094585 2.812697 3.479413 3.267927 4.483227 5.545203 3.483905 6.468783 6.057341 3.702134 7.634830 7.279349 7.970511 2.483944 1.768267 0.000000 5.091658 8.457262 4.194480 2.730463 3.595492 3.612555 2.194102 2.888396 1.091815 3.467946 2.719028 2.823853 3.669333 4.549947 2.766729 5.185942 5.306502 3.976492 6.329007 6.424478 6.854340 3.243079 1.759986 1.771958 0.000000 7.137462 11.418102 3.974553 5.365602 5.774363 6.851105 2.172937 3.476130 2.706969 1.093778 2.772747 4.738699 5.572189 6.959649 6.089372 7.664038 7.859566 6.627254 9.020481 9.185143 9.685977 3.673471 2.412868 3.135299 3.685920 0.000000 7.447968 11.079276 3.278886 4.626296 4.668368 6.171709 2.190463 2.728760 2.772418 1.095161 3.477817 4.145262 5.208847 6.605963 5.588549 7.582505 7.244102 5.625851 8.906811 8.611658 9.342024 2.435714 3.026242 2.640376 3.810072 1.768938 0.000000 6.774607 10.963247 2.690531 5.199093 5.571086 7.069044 2.202663 2.814953 3.475922 1.094603 2.752871 4.253057 4.932669 6.401694 6.207694 7.197957 7.271508 6.673922 8.580757 8.638971 9.202282 3.107581 3.681005 3.834590 4.343835 1.758086 1.776183 0.000000 3.414760 8.073278 3.373490 3.765689 4.942050 5.358424 2.187891 2.846185 2.762658 3.479564 1.092838 2.840393 2.853612 3.906421 4.123733 4.172078 5.143978 5.704095 5.498263 6.273446 6.402258 3.833236 3.176403 3.749762 2.515743 3.765778 4.340620 3.782133 0.000000 5.012426 9.834824 3.964067 4.975570 5.925413 6.485411 2.166129 3.509012 2.755510 2.730330 1.094239 4.130722 4.443565 5.630409 5.401819 5.929012 6.816855 6.702195 7.249995 7.998324 8.167538 4.304950 2.598591 3.787526 3.029577 2.537996 3.752703 3.043905 1.766439 0.000000 4.412935 9.192221 2.647777 4.694440 5.631850 6.609092 2.185321 2.799324 3.478736 2.780063 1.092847 3.469109 3.512300 4.818991 5.429108 5.216453 6.017423 6.646924 6.595370 7.250003 7.477992 3.780010 3.799251 4.339927 3.743249 3.160587 3.778735 2.571509 1.770042 1.768795 0.000000 2.875337 6.576472 2.452024 3.364641 4.419848 5.341456 3.444988 2.679243 4.386492 4.626146 3.081545 2.060815 1.083590 2.183423 4.117042 2.824802 3.341724 5.416749 4.167609 4.533413 4.843654 3.641546 5.225654 4.949842 4.141145 5.397938 5.208246 4.564852 2.645541 4.122057 2.871914 0.000000 6.095702 9.624347 0.963948 4.323536 4.608542 6.437467 2.678762 1.962219 4.072366 2.600057 3.300332 3.204073 3.726776 5.141737 5.562336 6.125597 5.817918 5.888054 7.444014 7.184506 7.882458 2.283191 4.757642 4.260864 4.654902 3.629988 2.820826 2.104142 3.940314 4.133626 2.896027 3.368993 0.000000 4.163029 5.933921 5.137215 2.135482 3.242031 2.151608 4.299834 4.040472 3.704338 5.780205 4.515397 2.834631 3.078168 2.974004 1.078185 3.501146 3.346906 3.161191 4.240977 4.106485 4.483819 4.409182 4.487299 3.939441 2.734372 6.251352 6.040124 6.447794 3.740782 5.134631 5.268036 3.995906 5.932703 0.000000 4.892611 4.866785 4.595782 2.738286 3.082413 3.688621 5.532238 4.252522 5.753753 6.751921 5.946669 2.945733 2.712965 2.148817 3.169496 3.376275 1.083258 3.577563 3.870464 2.136198 3.372621 4.419924 6.819450 5.715229 5.281732 7.649533 6.809432 7.007283 5.412892 6.960090 6.136098 3.601158 5.449299 3.589235 0.000000 7.875023 8.130783 6.144268 3.138897 2.099528 2.156685 5.799578 5.034456 5.114455 6.644349 6.943804 4.461856 5.431702 5.611008 3.144329 6.775093 5.043522 1.079496 7.369198 5.786478 6.912973 4.414109 5.974398 4.353575 4.885384 7.312500 6.175006 7.383026 6.730893 7.631783 7.599934 6.415300 6.602510 4.173938 4.305029 0.000000 2.832054 2.866147 7.295900 6.073669 7.199734 6.616639 7.640959 7.120944 7.844004 9.100224 6.996538 5.792320 4.662940 3.425582 5.692598 2.154157 3.868814 7.419929 1.081499 3.408923 2.156666 7.900869 8.551793 8.414339 6.986086 9.647996 9.688855 9.263111 5.985724 7.684081 7.103421 4.892265 8.241619 4.977409 4.951958 8.346950 0.000000 5.620888 2.875829 6.937068 4.838767 5.193796 4.925311 7.768285 6.624598 7.832388 9.096063 7.960306 5.202991 4.658323 3.420720 4.679084 3.857242 2.150652 5.195088 3.406272 1.082284 2.155042 6.852763 8.836789 7.846782 7.149499 9.928768 9.212646 9.366079 7.219246 8.911950 8.162899 5.442747 7.828455 4.783732 2.465027 5.733889 4.302665 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2404,-2.8086,-.7873;5.6006,.301,-.0062;-2.7264,-.9327,2.0667;-1.0857,1.49,-.0414;-1.5283,2.6455,.5364;-.4225,3.0914,-1.3825;-3.6143,-.6895,-.2445;-2.7582,-.0776,.9174;-3.607,.26,-1.4553;-5.0638,-.8309,.2589;-3.0789,-2.0663,-.6616;-1.3165,.2123,.553;-.3126,-.6511,.7391;1.1234,-.4026,.5301;-.4314,1.7852,-1.1865;1.9438,-1.3343,-.121;1.7441,.7577,1.0205;-1.1024,3.5712,-.3015;3.3099,-1.1367,-.2942;3.1044,.986,.8636;3.8723,.0316,.2037;-3.2184,.8788,1.1897;-4.3327,-.0845,-2.1977;-3.8786,1.2815,-1.1708;-2.6315,.2888,-1.9448;-5.7068,-1.1889,-.5503;-5.4607,.1304,.6022;-5.1503,-1.5527,1.0773;-2.0654,-1.999,-1.0648;-3.7194,-2.4931,-1.4394;-3.0646,-2.7611,.1817;-.5863,-1.6361,1.0984;-3.6221,-1.0045,2.4157;-.0017,1.0277,-1.8222;1.1444,1.4899,1.5476;-1.2863,4.6212,-.1316;3.9135,-1.8732,-.8069;3.5594,1.887,1.2542; 0.4263530 0.1595397 0.1311283 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= 580 RedAO= T EigKep= 1.81D-06 NBF= 580 NBsUse= 576 1.00D-06 EigRej= 9.92D-07 NBFU= 576 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= 596 595 596 596 596 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02211432690 -1742.02211433 1 1.736269968319e+03 -8.012241801234e+03 2.576661482770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 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. PT1246.600S Wed Jul 7 08:46:40 2021 -101.56560 -101.56422 -19.13135 -14.41439 -14.35135 -14.31979 -10.25459 -10.25216 -10.24893 -10.23583 -10.23519 -10.22975 -10.21309 -10.20250 -10.19703 -10.19533 -10.19515 -10.18753 -10.15505 -10.15349 -10.14974 -9.48030 -9.47875 -7.24479 -7.24329 -7.23524 -7.23475 -7.23366 -7.23325 -1.09525 -1.03495 -0.92653 -0.91789 -0.88429 -0.86652 -0.83909 -0.82007 -0.79661 -0.76280 -0.75011 -0.69375 -0.68428 -0.68108 -0.65775 -0.63827 -0.63138 -0.60979 -0.58599 -0.56064 -0.53926 -0.51723 -0.50891 -0.49970 -0.48898 -0.47848 -0.46817 -0.46100 -0.45295 -0.44655 -0.44132 -0.43267 -0.43000 -0.42156 -0.41703 -0.39223 -0.38722 -0.38343 -0.37647 -0.37303 -0.37167 -0.36326 -0.35469 -0.34321 -0.33828 -0.33136 -0.32978 -0.32753 -0.32494 -0.31834 -0.30331 -0.29441 -0.28430 -0.27982 -0.26776 -0.24103 -0.05824 -0.03709 -0.02157 -0.01099 0.00120 0.00820 0.01257 0.01530 0.01938 0.02322 0.02813 0.03341 0.03613 0.03919 0.04265 0.04670 0.05095 0.05704 0.05915 0.06140 0.06493 0.06817 0.07206 0.07716 0.08014 0.08293 0.08734 0.09207 0.09752 0.10065 0.10266 0.10307 0.11130 0.11301 0.11590 0.11859 0.12219 0.12769 0.12923 0.13100 0.13407 0.13952 0.14269 0.14574 0.14983 0.15243 0.15738 0.16097 0.16193 0.16499 0.16934 0.17472 0.17665 0.17836 0.18064 0.18390 0.18948 0.19413 0.19618 0.19744 0.20039 0.20082 0.20298 0.20846 0.21032 0.21526 0.21810 0.22060 0.22169 0.22316 0.22692 0.22734 0.22986 0.23617 0.23728 0.23992 0.24303 0.24460 0.24929 0.25072 0.25464 0.26081 0.26345 0.26548 0.26726 0.26969 0.27301 0.27570 0.27907 0.28257 0.28542 0.28705 0.29190 0.29305 0.29734 0.29970 0.30198 0.30995 0.31292 0.31623 0.31826 0.32062 0.32807 0.32970 0.33064 0.34346 0.34570 0.35653 0.35847 0.36984 0.37309 0.37601 0.37960 0.38332 0.39822 0.40284 0.41568 0.42295 0.42864 0.43639 0.44194 0.44677 0.45726 0.45736 0.45883 0.46886 0.47271 0.48400 0.49058 0.49295 0.50142 0.50655 0.51527 0.52315 0.52626 0.53913 0.54553 0.55389 0.56025 0.56702 0.57101 0.57208 0.58397 0.59057 0.59504 0.60014 0.60610 0.60907 0.61961 0.62250 0.63119 0.63239 0.63926 0.64497 0.64962 0.65172 0.65783 0.66250 0.66813 0.67514 0.68002 0.69097 0.69438 0.69538 0.70063 0.70519 0.71451 0.72012 0.72136 0.72774 0.73207 0.73552 0.74268 0.74987 0.75368 0.75982 0.77273 0.77340 0.78474 0.79187 0.79889 0.80670 0.80857 0.82261 0.83168 0.83662 0.84382 0.85233 0.85394 0.85879 0.86112 0.86662 0.87286 0.87619 0.88492 0.88988 0.89471 0.90327 0.90718 0.91413 0.92238 0.92621 0.93062 0.94123 0.94984 0.95790 0.96290 0.97389 0.97893 0.98252 0.98406 0.99365 1.00412 1.00952 1.02122 1.03325 1.03689 1.05402 1.06266 1.07837 1.08470 1.08733 1.09211 1.12057 1.12298 1.12966 1.13489 1.15548 1.16602 1.18721 1.19308 1.19578 1.21358 1.21825 1.22941 1.24221 1.24873 1.25787 1.26070 1.27264 1.28204 1.30857 1.32026 1.32741 1.33276 1.34620 1.35013 1.36118 1.39306 1.40108 1.42018 1.44832 1.45738 1.46169 1.46764 1.48302 1.49202 1.49750 1.51952 1.52114 1.53447 1.53643 1.54433 1.55669 1.56435 1.56571 1.57258 1.57775 1.58425 1.60363 1.60760 1.61772 1.62292 1.62586 1.64153 1.65249 1.66028 1.67176 1.67299 1.68192 1.69487 1.69981 1.70802 1.71278 1.73456 1.73558 1.74810 1.75417 1.76566 1.77532 1.78182 1.79556 1.80228 1.81145 1.81844 1.82918 1.83698 1.84831 1.85378 1.86361 1.86981 1.87402 1.89483 1.90844 1.92345 1.93009 1.93912 1.95054 1.96291 1.97910 1.98659 1.99272 2.00762 2.01929 2.02515 2.03216 2.04385 2.04672 2.05714 2.06740 2.08061 2.11086 2.12068 2.13383 2.14662 2.15792 2.17663 2.19257 2.21708 2.22933 2.24248 2.24933 2.26561 2.26734 2.27422 2.28090 2.30187 2.31887 2.32814 2.33207 2.34431 2.36802 2.37814 2.38757 2.38909 2.41783 2.43852 2.44979 2.45459 2.47172 2.47831 2.48382 2.49225 2.52208 2.52463 2.53009 2.53214 2.54259 2.55247 2.55645 2.56258 2.56998 2.57905 2.58550 2.60727 2.61105 2.61744 2.62796 2.63160 2.65702 2.66252 2.66636 2.67855 2.69738 2.71176 2.72496 2.73715 2.74872 2.75563 2.76622 2.77797 2.79107 2.79583 2.80267 2.80806 2.81762 2.82441 2.83635 2.84011 2.84719 2.85198 2.87139 2.87982 2.89853 2.90539 2.92172 2.93272 2.94776 2.96915 2.98616 3.00875 3.02058 3.04860 3.06712 3.07551 3.09388 3.11878 3.12970 3.14295 3.15118 3.16794 3.17799 3.19490 3.20817 3.22573 3.25012 3.27745 3.29374 3.31599 3.34960 3.37402 3.39282 3.46624 3.53516 3.55438 3.56579 3.63343 3.64941 3.66519 3.69374 3.75033 3.78889 3.79335 3.79754 3.80997 3.83037 3.84219 3.84957 3.85861 3.88366 3.91151 3.93412 3.95170 3.99608 4.04797 4.07059 4.13919 4.17347 4.19470 4.27659 4.30396 4.31032 4.42026 4.46777 4.65007 4.82096 4.82310 5.12422 5.17039 5.43309 5.44942 5.68224 9.77094 9.81218 23.49624 23.73652 23.81531 23.83039 23.87394 23.93408 23.93612 23.96905 23.97851 24.00128 24.00595 24.01165 24.06832 24.14837 24.24086 25.82834 25.88622 26.10549 26.28991 26.58073 26.71220 35.49870 35.53924 35.68565 49.94763 215.76240 215.81138 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.447591 0.394833 -0.331628 0.294530 -0.179698 -0.195067 0.510053 -0.148607 -0.578136 -0.468001 -0.679511 -0.643728 -0.646899 0.734971 -0.123119 -0.271444 -0.577563 -0.046526 -0.474976 -0.475647 0.363697 0.201758 0.163010 0.164791 0.151554 0.161356 0.156208 0.148583 0.170177 0.158091 0.168715 0.205338 0.300057 0.205473 0.185421 0.176337 0.196105 0.181899 -0.00000 -3.5508 -1.4676 0.4811 3.8721 -130.5888 -146.2598 -144.8562 3.0019 -0.2781 7.2611 9.9794 -5.6915 -4.2879 3.0019 -0.2781 7.2611 -119.5439 -1.7911 5.3912 1.0350 -22.4026 16.8574 -6.2192 -21.5030 26.4894 14.4747 -7602.6568 -2445.4116 -844.9254 45.4126 -148.7676 -34.6092 94.3698 -55.9298 36.8279 -1658.0361 -1348.1794 -629.8007 16.4629 7.8885 35.7035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-07T00:00:00.000 0 Wavefunction diniconazole_Z CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0221143 RMSD=6.634e-09 Dipole=1.3596258,0.6756439,0.1252914 Quadrupole=7.1268929,-5.6603339,-1.466559,3.0664217,0.3162161,-4.8714932 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.2442622781 2.5608714961 -1.2556656334 0 -5.4677233017 -0.6122398279 -0.0789456592 0 2.7154924542 1.3938375268 1.9627775629 0 1.2670100294 -1.4256907739 0.2430364022 0 1.7473311123 -2.4457603587 1.013476089 0 0.7283546139 -3.2579883354 -0.8320270103 0 3.6893823007 0.8257617171 -0.2548669367 0 2.8272298835 0.3658876284 0.9708842505 0 3.7688708761 -0.3073760782 -1.2928722736 0 5.1129002856 1.1259917915 0.2531803083 0 3.100178378 2.0849703441 -0.9055935869 0 1.4144317753 -0.0575207353 0.624487405 0 0.3633126456 0.7687517954 0.6417746535 0 -1.050926049 0.4118222973 0.4419465763 0 0.665867294 -1.9387530428 -0.8534146313 0 -1.8949374261 1.178875413 -0.3730682265 0 -1.6289050986 -0.6851100081 1.1015406808 0 1.3955444378 -3.5173791756 0.3292341681 0 -3.2431105985 0.8816979135 -0.5442501626 0 -2.970328372 -1.009565353 0.9516101766 0 -3.7627862489 -0.2186104988 0.125339044 0 3.3253390273 -0.5069010201 1.4077340096 0 4.5004369768 -0.0494963069 -2.0641523603 0 4.0814806935 -1.2525079875 -0.8377721328 0 2.8125042977 -0.468564642 -1.7943107005 0 5.7633969266 1.3816792334 -0.58814446 0 5.5455797733 0.256532342 0.75934959 0 5.1366520139 1.9751672162 0.9434655246 0 2.1049648896 1.8978766593 -1.3164965218 0 3.7437504253 2.4135569919 -1.7273015096 0 3.0237738695 2.9061948034 -0.1886084121 0 0.5758568232 1.8125081302 0.8406835522 0 3.5946284006 1.5702010105 2.3166297276 0 0.2200885378 -1.3194946098 -1.6151778015 0 -1.0110809701 -1.2877980559 1.7561456203 0 1.6258155669 -4.5140919694 0.6739796347 0 -3.8654690877 1.4908792362 -1.1855044639 0 -3.3925393386 -1.8582260029 1.4739619927 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2443,2.5609,-1.2557;-5.4677,-.6122,-.0789;2.7155,1.3938,1.9628;1.267,-1.4257,.243;1.7473,-2.4458,1.0135;.7284,-3.258,-.832;3.6894,.8258,-.2549;2.8272,.3659,.9709;3.7689,-.3074,-1.2929;5.1129,1.126,.2532;3.1002,2.085,-.9056;1.4144,-.0575,.6245;.3633,.7688,.6418;-1.0509,.4118,.4419;.6659,-1.9388,-.8534;-1.8949,1.1789,-.3731;-1.6289,-.6851,1.1015;1.3955,-3.5174,.3292;-3.2431,.8817,-.5443;-2.9703,-1.0096,.9516;-3.7628,-.2186,.1253;3.3253,-.5069,1.4077;4.5004,-.0495,-2.0642;4.0815,-1.2525,-.8378;2.8125,-.4686,-1.7943;5.7634,1.3817,-.5881;5.5456,.2565,.7593;5.1367,1.9752,.9435;2.105,1.8979,-1.3165;3.7437,2.4136,-1.7273;3.0238,2.9062,-.1886;.5759,1.8125,.8407;3.5946,1.5702,2.3166;.2201,-1.3195,-1.6152;-1.0111,-1.2878,1.7561;1.6258,-4.5141,.674;-3.8655,1.4909,-1.1855;-3.3925,-1.8582,1.474; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/octanol/CONF8/ #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 diniconazole_Z CONF8 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 601 A 580 A 580 926 601 85 85 1957.3413046079 38 38 38 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 -0.0486521255 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.412109 0.000000 5.234501 8.669371 0.000000 4.944216 6.791319 3.606293 0.000000 6.258194 7.524107 4.071980 1.365587 0.000000 6.158719 6.779270 5.779198 2.191626 2.259183 0.000000 5.324758 9.270997 2.487794 3.344373 4.010376 5.077186 0.000000 5.133471 8.418143 1.432836 2.484714 3.012202 4.559413 1.567564 0.000000 5.775788 9.321010 3.821386 3.141489 3.738790 4.261834 1.538758 2.542551 0.000000 6.689470 10.727598 2.956692 4.615415 4.966137 6.294537 1.540991 2.513393 2.500247 0.000000 4.384427 9.020379 2.975433 4.123663 5.102994 5.846210 1.534996 2.559476 2.514052 2.512657 0.000000 4.178470 6.940215 2.364365 1.427980 2.442503 3.582615 2.594003 1.515013 3.046651 3.900928 3.126205 0.000000 3.065334 6.035524 2.769211 2.406499 3.519483 4.303485 3.445280 2.518234 4.061864 4.778829 3.408403 1.337115 0.000000 2.745483 4.563785 4.178898 2.964599 4.040132 4.272746 4.809097 3.914330 5.172744 6.207932 4.674073 2.516266 1.472210 0.000000 4.904796 6.323003 4.820587 1.351595 2.216281 1.320888 4.140343 3.648414 3.533149 5.513013 4.703078 2.506707 3.107686 3.185992 0.000000 1.764163 4.007418 5.172857 4.142615 5.322275 5.174753 5.596721 4.976547 5.927369 7.035963 5.104486 3.670929 2.509542 1.401776 4.063011 0.000000 4.029984 4.016887 4.892601 3.109954 3.808755 3.989368 5.692693 4.580263 5.917084 7.032193 5.836623 3.143779 2.508791 1.404416 3.264882 2.391587 0.000000 6.813635 7.463973 5.341421 2.097406 1.319207 1.364168 4.946285 4.188221 4.309063 5.948564 5.984722 3.472485 4.419740 4.629962 2.103128 5.777137 4.214914 0.000000 2.705759 2.719790 6.484784 5.126895 6.197015 5.743897 6.938756 6.277796 7.151379 8.397529 6.466510 4.892932 3.798118 2.449294 4.830180 1.391111 2.787324 6.452284 0.000000 4.538655 2.730731 6.255187 4.316280 4.931815 4.681562 7.012543 5.958517 7.137757 8.389696 7.062323 4.498835 3.790986 2.442172 4.164544 2.774980 1.388224 5.073197 2.426703 0.000000 3.996956 1.761672 6.924180 5.173949 6.009191 5.506788 7.534593 6.669700 7.664533 8.977868 7.312290 5.203718 4.273907 2.802119 4.850755 2.385422 2.392497 6.126322 1.388917 1.391518 0.000000 6.114424 8.918478 2.071906 2.537206 2.530756 4.396514 2.161657 1.095769 2.744049 2.682295 3.481376 2.113524 3.314752 4.574767 3.773034 5.767529 4.966895 3.735003 6.991636 6.332152 7.208964 0.000000 6.361544 10.179486 4.635235 4.203817 4.774251 5.103054 2.167349 3.490503 1.093876 2.669628 2.803378 4.092954 5.010725 6.108271 4.442871 6.728260 6.927803 5.234011 7.946053 8.113501 8.550049 3.693788 0.000000 6.563538 9.600680 4.088049 3.019832 3.209241 3.907101 2.193792 2.731957 1.094585 2.812697 3.479413 3.267927 4.483227 5.545203 3.483905 6.468783 6.057341 3.702134 7.634830 7.279349 7.970511 2.483944 1.768267 0.000000 5.091658 8.457262 4.194480 2.730463 3.595492 3.612555 2.194102 2.888396 1.091815 3.467946 2.719028 2.823853 3.669333 4.549947 2.766729 5.185942 5.306502 3.976492 6.329007 6.424478 6.854340 3.243079 1.759986 1.771958 0.000000 7.137462 11.418102 3.974553 5.365602 5.774363 6.851105 2.172937 3.476130 2.706969 1.093778 2.772747 4.738699 5.572189 6.959649 6.089372 7.664038 7.859566 6.627254 9.020481 9.185143 9.685977 3.673471 2.412868 3.135299 3.685920 0.000000 7.447968 11.079276 3.278886 4.626296 4.668368 6.171709 2.190463 2.728760 2.772418 1.095161 3.477817 4.145262 5.208847 6.605963 5.588549 7.582505 7.244102 5.625851 8.906811 8.611658 9.342024 2.435714 3.026242 2.640376 3.810072 1.768938 0.000000 6.774607 10.963247 2.690531 5.199093 5.571086 7.069044 2.202663 2.814953 3.475922 1.094603 2.752871 4.253057 4.932669 6.401694 6.207694 7.197957 7.271508 6.673922 8.580757 8.638971 9.202282 3.107581 3.681005 3.834590 4.343835 1.758086 1.776183 0.000000 3.414760 8.073278 3.373490 3.765689 4.942050 5.358424 2.187891 2.846185 2.762658 3.479564 1.092838 2.840393 2.853612 3.906421 4.123733 4.172078 5.143978 5.704095 5.498263 6.273446 6.402258 3.833236 3.176403 3.749762 2.515743 3.765778 4.340620 3.782133 0.000000 5.012426 9.834824 3.964067 4.975570 5.925413 6.485411 2.166129 3.509012 2.755510 2.730330 1.094239 4.130722 4.443565 5.630409 5.401819 5.929012 6.816855 6.702195 7.249995 7.998324 8.167538 4.304950 2.598591 3.787526 3.029577 2.537996 3.752703 3.043905 1.766439 0.000000 4.412935 9.192221 2.647777 4.694440 5.631850 6.609092 2.185321 2.799324 3.478736 2.780063 1.092847 3.469109 3.512300 4.818991 5.429108 5.216453 6.017423 6.646924 6.595370 7.250003 7.477992 3.780010 3.799251 4.339927 3.743249 3.160587 3.778735 2.571509 1.770042 1.768795 0.000000 2.875337 6.576472 2.452024 3.364641 4.419848 5.341456 3.444988 2.679243 4.386492 4.626146 3.081545 2.060815 1.083590 2.183423 4.117042 2.824802 3.341724 5.416749 4.167609 4.533413 4.843654 3.641546 5.225654 4.949842 4.141145 5.397938 5.208246 4.564852 2.645541 4.122057 2.871914 0.000000 6.095702 9.624347 0.963948 4.323536 4.608542 6.437467 2.678762 1.962219 4.072366 2.600057 3.300332 3.204073 3.726776 5.141737 5.562336 6.125597 5.817918 5.888054 7.444014 7.184506 7.882458 2.283191 4.757642 4.260864 4.654902 3.629988 2.820826 2.104142 3.940314 4.133626 2.896027 3.368993 0.000000 4.163029 5.933921 5.137215 2.135482 3.242031 2.151608 4.299834 4.040472 3.704338 5.780205 4.515397 2.834631 3.078168 2.974004 1.078185 3.501146 3.346906 3.161191 4.240977 4.106485 4.483819 4.409182 4.487299 3.939441 2.734372 6.251352 6.040124 6.447794 3.740782 5.134631 5.268036 3.995906 5.932703 0.000000 4.892611 4.866785 4.595782 2.738286 3.082413 3.688621 5.532238 4.252522 5.753753 6.751921 5.946669 2.945733 2.712965 2.148817 3.169496 3.376275 1.083258 3.577563 3.870464 2.136198 3.372621 4.419924 6.819450 5.715229 5.281732 7.649533 6.809432 7.007283 5.412892 6.960090 6.136098 3.601158 5.449299 3.589235 0.000000 7.875023 8.130783 6.144268 3.138897 2.099528 2.156685 5.799578 5.034456 5.114455 6.644349 6.943804 4.461856 5.431702 5.611008 3.144329 6.775093 5.043522 1.079496 7.369198 5.786478 6.912973 4.414109 5.974398 4.353575 4.885384 7.312500 6.175006 7.383026 6.730893 7.631783 7.599934 6.415300 6.602510 4.173938 4.305029 0.000000 2.832054 2.866147 7.295900 6.073669 7.199734 6.616639 7.640959 7.120944 7.844004 9.100224 6.996538 5.792320 4.662940 3.425582 5.692598 2.154157 3.868814 7.419929 1.081499 3.408923 2.156666 7.900869 8.551793 8.414339 6.986086 9.647996 9.688855 9.263111 5.985724 7.684081 7.103421 4.892265 8.241619 4.977409 4.951958 8.346950 0.000000 5.620888 2.875829 6.937068 4.838767 5.193796 4.925311 7.768285 6.624598 7.832388 9.096063 7.960306 5.202991 4.658323 3.420720 4.679084 3.857242 2.150652 5.195088 3.406272 1.082284 2.155042 6.852763 8.836789 7.846782 7.149499 9.928768 9.212646 9.366079 7.219246 8.911950 8.162899 5.442747 7.828455 4.783732 2.465027 5.733889 4.302665 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2404,-2.8086,-.7873;5.6006,.301,-.0062;-2.7264,-.9327,2.0667;-1.0857,1.49,-.0414;-1.5283,2.6455,.5364;-.4225,3.0914,-1.3825;-3.6143,-.6895,-.2445;-2.7582,-.0776,.9174;-3.607,.26,-1.4553;-5.0638,-.8309,.2589;-3.0789,-2.0663,-.6616;-1.3165,.2123,.553;-.3126,-.6511,.7391;1.1234,-.4026,.5301;-.4314,1.7852,-1.1865;1.9438,-1.3343,-.121;1.7441,.7577,1.0205;-1.1024,3.5712,-.3015;3.3099,-1.1367,-.2942;3.1044,.986,.8636;3.8723,.0316,.2037;-3.2184,.8788,1.1897;-4.3327,-.0845,-2.1977;-3.8786,1.2815,-1.1708;-2.6315,.2888,-1.9448;-5.7068,-1.1889,-.5503;-5.4607,.1304,.6022;-5.1503,-1.5527,1.0773;-2.0654,-1.999,-1.0648;-3.7194,-2.4931,-1.4394;-3.0646,-2.7611,.1817;-.5863,-1.6361,1.0984;-3.6221,-1.0045,2.4157;-.0017,1.0277,-1.8222;1.1444,1.4899,1.5476;-1.2863,4.6212,-.1316;3.9135,-1.8732,-.8069;3.5594,1.887,1.2542; 0.4263530 0.1595397 0.1311283 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= 580 RedAO= T EigKep= 1.81D-06 NBF= 580 NBsUse= 576 1.00D-06 EigRej= 9.92D-07 NBFU= 576 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= 596 595 596 596 596 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02211432690 -1742.02211433 1 1.736269968319e+03 -8.012241801234e+03 2.576661482770e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6605290170 LenY= 6604928368 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3888 282.50 0.4463 0.000 85 86 0.69354 -1741.86083005 2 Singlet-A 4.6510 266.58 0.0215 0.000 84 86 0.43171 85 87 0.53951 3 Singlet-A 5.1549 240.52 0.0595 0.000 82 86 -0.21131 84 86 0.45633 85 87 -0.33683 85 88 0.32683 4 Singlet-A 5.2710 235.22 0.0862 0.000 83 86 0.40078 84 86 -0.22853 85 87 0.19580 85 88 0.46651 5 Singlet-A 5.3154 233.25 0.0200 0.000 82 86 0.27708 83 86 0.52397 84 86 0.15308 85 87 -0.12016 85 88 -0.28572 6 Singlet-A 5.4174 228.86 0.0032 0.000 85 89 0.68020 7 Singlet-A 5.5054 225.20 0.0702 0.000 81 86 -0.12979 82 86 0.55449 83 86 -0.15436 84 87 -0.26336 85 88 0.21790 8 Singlet-A 5.6719 218.60 0.0240 0.000 80 86 0.19290 80 88 -0.11963 81 86 0.60975 84 87 -0.15911 85 92 -0.11972 9 Singlet-A 5.8207 213.01 0.1348 0.000 82 86 0.15896 82 87 -0.30000 83 87 0.22890 84 87 0.35842 84 88 -0.35461 10 Singlet-A 5.8316 212.61 0.0171 0.000 80 86 0.61982 80 88 -0.14987 81 86 -0.19451 85 92 0.11098 PT48749.200S Wed 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1.62586 1.64153 1.65249 1.66028 1.67176 1.67299 1.68192 1.69487 1.69981 1.70802 1.71278 1.73456 1.73558 1.74810 1.75417 1.76566 1.77532 1.78182 1.79556 1.80228 1.81145 1.81844 1.82918 1.83698 1.84831 1.85378 1.86361 1.86981 1.87402 1.89483 1.90844 1.92345 1.93009 1.93912 1.95054 1.96291 1.97910 1.98659 1.99272 2.00762 2.01929 2.02515 2.03216 2.04385 2.04672 2.05714 2.06740 2.08061 2.11086 2.12068 2.13383 2.14662 2.15792 2.17663 2.19257 2.21708 2.22933 2.24248 2.24933 2.26561 2.26734 2.27422 2.28090 2.30187 2.31887 2.32814 2.33207 2.34431 2.36802 2.37814 2.38757 2.38909 2.41783 2.43852 2.44979 2.45459 2.47172 2.47831 2.48382 2.49225 2.52208 2.52463 2.53009 2.53214 2.54259 2.55247 2.55645 2.56258 2.56998 2.57905 2.58550 2.60727 2.61105 2.61744 2.62796 2.63160 2.65702 2.66252 2.66636 2.67855 2.69738 2.71176 2.72496 2.73715 2.74872 2.75563 2.76622 2.77797 2.79107 2.79583 2.80267 2.80806 2.81762 2.82441 2.83635 2.84011 2.84719 2.85198 2.87139 2.87982 2.89853 2.90539 2.92172 2.93272 2.94776 2.96915 2.98616 3.00875 3.02058 3.04860 3.06712 3.07551 3.09388 3.11878 3.12970 3.14295 3.15118 3.16794 3.17799 3.19490 3.20817 3.22573 3.25012 3.27745 3.29374 3.31599 3.34960 3.37402 3.39282 3.46624 3.53516 3.55438 3.56579 3.63343 3.64941 3.66519 3.69374 3.75033 3.78889 3.79335 3.79754 3.80997 3.83037 3.84219 3.84957 3.85861 3.88366 3.91151 3.93412 3.95170 3.99608 4.04797 4.07059 4.13919 4.17347 4.19470 4.27659 4.30396 4.31032 4.42026 4.46777 4.65007 4.82096 4.82310 5.12422 5.17039 5.43309 5.44942 5.68224 9.77094 9.81218 23.49624 23.73652 23.81531 23.83039 23.87394 23.93408 23.93612 23.96905 23.97851 24.00128 24.00595 24.01165 24.06832 24.14837 24.24086 25.82834 25.88622 26.10549 26.28991 26.58073 26.71220 35.49870 35.53924 35.68565 49.94763 215.76240 215.81138 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H 0.447591 0.394833 -0.331628 0.294530 -0.179698 -0.195067 0.510053 -0.148607 -0.578136 -0.468001 -0.679511 -0.643728 -0.646899 0.734971 -0.123119 -0.271444 -0.577563 -0.046526 -0.474976 -0.475647 0.363697 0.201758 0.163010 0.164791 0.151554 0.161356 0.156208 0.148583 0.170177 0.158091 0.168715 0.205338 0.300057 0.205473 0.185421 0.176337 0.196105 0.181899 -0.00000 -3.5508 -1.4676 0.4811 3.8721 -130.5888 -146.2598 -144.8562 3.0019 -0.2781 7.2611 9.9794 -5.6915 -4.2879 3.0019 -0.2781 7.2611 -119.5439 -1.7911 5.3912 1.0350 -22.4026 16.8574 -6.2192 -21.5030 26.4894 14.4747 -7602.6568 -2445.4116 -844.9254 45.4126 -148.7676 -34.6092 94.3698 -55.9298 36.8279 -1658.0361 -1348.1794 -629.8007 16.4629 7.8885 35.7035 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-07T00:00:00.000 0 Electronic spectrum diniconazole_Z CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0221143 RMSD=6.860e-09 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.2442622781 2.5608714961 -1.2556656334 0 -5.4677233017 -0.6122398279 -0.0789456592 0 2.7154924542 1.3938375268 1.9627775629 0 1.2670100294 -1.4256907739 0.2430364022 0 1.7473311123 -2.4457603587 1.013476089 0 0.7283546139 -3.2579883354 -0.8320270103 0 3.6893823007 0.8257617171 -0.2548669367 0 2.8272298835 0.3658876284 0.9708842505 0 3.7688708761 -0.3073760782 -1.2928722736 0 5.1129002856 1.1259917915 0.2531803083 0 3.100178378 2.0849703441 -0.9055935869 0 1.4144317753 -0.0575207353 0.624487405 0 0.3633126456 0.7687517954 0.6417746535 0 -1.050926049 0.4118222973 0.4419465763 0 0.665867294 -1.9387530428 -0.8534146313 0 -1.8949374261 1.178875413 -0.3730682265 0 -1.6289050986 -0.6851100081 1.1015406808 0 1.3955444378 -3.5173791756 0.3292341681 0 -3.2431105985 0.8816979135 -0.5442501626 0 -2.970328372 -1.009565353 0.9516101766 0 -3.7627862489 -0.2186104988 0.125339044 0 3.3253390273 -0.5069010201 1.4077340096 0 4.5004369768 -0.0494963069 -2.0641523603 0 4.0814806935 -1.2525079875 -0.8377721328 0 2.8125042977 -0.468564642 -1.7943107005 0 5.7633969266 1.3816792334 -0.58814446 0 5.5455797733 0.256532342 0.75934959 0 5.1366520139 1.9751672162 0.9434655246 0 2.1049648896 1.8978766593 -1.3164965218 0 3.7437504253 2.4135569919 -1.7273015096 0 3.0237738695 2.9061948034 -0.1886084121 0 0.5758568232 1.8125081302 0.8406835522 0 3.5946284006 1.5702010105 2.3166297276 0 0.2200885378 -1.3194946098 -1.6151778015 0 -1.0110809701 -1.2877980559 1.7561456203 0 1.6258155669 -4.5140919694 0.6739796347 0 -3.8654690877 1.4908792362 -1.1855044639 0 -3.3925393386 -1.8582260029 1.4739619927 Gaussian 16 7-Jul-2021 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C15H17Cl2N3O)] 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2443,2.5609,-1.2557;-5.4677,-.6122,-.0789;2.7155,1.3938,1.9628;1.267,-1.4257,.243;1.7473,-2.4458,1.0135;.7284,-3.258,-.832;3.6894,.8258,-.2549;2.8272,.3659,.9709;3.7689,-.3074,-1.2929;5.1129,1.126,.2532;3.1002,2.085,-.9056;1.4144,-.0575,.6245;.3633,.7688,.6418;-1.0509,.4118,.4419;.6659,-1.9388,-.8534;-1.8949,1.1789,-.3731;-1.6289,-.6851,1.1015;1.3955,-3.5174,.3292;-3.2431,.8817,-.5443;-2.9703,-1.0096,.9516;-3.7628,-.2186,.1253;3.3253,-.5069,1.4077;4.5004,-.0495,-2.0642;4.0815,-1.2525,-.8378;2.8125,-.4686,-1.7943;5.7634,1.3817,-.5881;5.5456,.2565,.7593;5.1367,1.9752,.9435;2.105,1.8979,-1.3165;3.7437,2.4136,-1.7273;3.0238,2.9062,-.1886;.5759,1.8125,.8407;3.5946,1.5702,2.3166;.2201,-1.3195,-1.6152;-1.0111,-1.2878,1.7561;1.6258,-4.5141,.674;-3.8655,1.4909,-1.1855;-3.3925,-1.8582,1.474; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/octanol/CONF8/ #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 diniconazole_Z CONF8 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 35 35 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1114 A 988 A 988 1439 1114 85 85 1957.3413046079 38 38 38 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 -0.0486521255 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.412109 0.000000 5.234501 8.669371 0.000000 4.944216 6.791319 3.606293 0.000000 6.258194 7.524107 4.071980 1.365587 0.000000 6.158719 6.779270 5.779198 2.191626 2.259183 0.000000 5.324758 9.270997 2.487794 3.344373 4.010376 5.077186 0.000000 5.133471 8.418143 1.432836 2.484714 3.012202 4.559413 1.567564 0.000000 5.775788 9.321010 3.821386 3.141489 3.738790 4.261834 1.538758 2.542551 0.000000 6.689470 10.727598 2.956692 4.615415 4.966137 6.294537 1.540991 2.513393 2.500247 0.000000 4.384427 9.020379 2.975433 4.123663 5.102994 5.846210 1.534996 2.559476 2.514052 2.512657 0.000000 4.178470 6.940215 2.364365 1.427980 2.442503 3.582615 2.594003 1.515013 3.046651 3.900928 3.126205 0.000000 3.065334 6.035524 2.769211 2.406499 3.519483 4.303485 3.445280 2.518234 4.061864 4.778829 3.408403 1.337115 0.000000 2.745483 4.563785 4.178898 2.964599 4.040132 4.272746 4.809097 3.914330 5.172744 6.207932 4.674073 2.516266 1.472210 0.000000 4.904796 6.323003 4.820587 1.351595 2.216281 1.320888 4.140343 3.648414 3.533149 5.513013 4.703078 2.506707 3.107686 3.185992 0.000000 1.764163 4.007418 5.172857 4.142615 5.322275 5.174753 5.596721 4.976547 5.927369 7.035963 5.104486 3.670929 2.509542 1.401776 4.063011 0.000000 4.029984 4.016887 4.892601 3.109954 3.808755 3.989368 5.692693 4.580263 5.917084 7.032193 5.836623 3.143779 2.508791 1.404416 3.264882 2.391587 0.000000 6.813635 7.463973 5.341421 2.097406 1.319207 1.364168 4.946285 4.188221 4.309063 5.948564 5.984722 3.472485 4.419740 4.629962 2.103128 5.777137 4.214914 0.000000 2.705759 2.719790 6.484784 5.126895 6.197015 5.743897 6.938756 6.277796 7.151379 8.397529 6.466510 4.892932 3.798118 2.449294 4.830180 1.391111 2.787324 6.452284 0.000000 4.538655 2.730731 6.255187 4.316280 4.931815 4.681562 7.012543 5.958517 7.137757 8.389696 7.062323 4.498835 3.790986 2.442172 4.164544 2.774980 1.388224 5.073197 2.426703 0.000000 3.996956 1.761672 6.924180 5.173949 6.009191 5.506788 7.534593 6.669700 7.664533 8.977868 7.312290 5.203718 4.273907 2.802119 4.850755 2.385422 2.392497 6.126322 1.388917 1.391518 0.000000 6.114424 8.918478 2.071906 2.537206 2.530756 4.396514 2.161657 1.095769 2.744049 2.682295 3.481376 2.113524 3.314752 4.574767 3.773034 5.767529 4.966895 3.735003 6.991636 6.332152 7.208964 0.000000 6.361544 10.179486 4.635235 4.203817 4.774251 5.103054 2.167349 3.490503 1.093876 2.669628 2.803378 4.092954 5.010725 6.108271 4.442871 6.728260 6.927803 5.234011 7.946053 8.113501 8.550049 3.693788 0.000000 6.563538 9.600680 4.088049 3.019832 3.209241 3.907101 2.193792 2.731957 1.094585 2.812697 3.479413 3.267927 4.483227 5.545203 3.483905 6.468783 6.057341 3.702134 7.634830 7.279349 7.970511 2.483944 1.768267 0.000000 5.091658 8.457262 4.194480 2.730463 3.595492 3.612555 2.194102 2.888396 1.091815 3.467946 2.719028 2.823853 3.669333 4.549947 2.766729 5.185942 5.306502 3.976492 6.329007 6.424478 6.854340 3.243079 1.759986 1.771958 0.000000 7.137462 11.418102 3.974553 5.365602 5.774363 6.851105 2.172937 3.476130 2.706969 1.093778 2.772747 4.738699 5.572189 6.959649 6.089372 7.664038 7.859566 6.627254 9.020481 9.185143 9.685977 3.673471 2.412868 3.135299 3.685920 0.000000 7.447968 11.079276 3.278886 4.626296 4.668368 6.171709 2.190463 2.728760 2.772418 1.095161 3.477817 4.145262 5.208847 6.605963 5.588549 7.582505 7.244102 5.625851 8.906811 8.611658 9.342024 2.435714 3.026242 2.640376 3.810072 1.768938 0.000000 6.774607 10.963247 2.690531 5.199093 5.571086 7.069044 2.202663 2.814953 3.475922 1.094603 2.752871 4.253057 4.932669 6.401694 6.207694 7.197957 7.271508 6.673922 8.580757 8.638971 9.202282 3.107581 3.681005 3.834590 4.343835 1.758086 1.776183 0.000000 3.414760 8.073278 3.373490 3.765689 4.942050 5.358424 2.187891 2.846185 2.762658 3.479564 1.092838 2.840393 2.853612 3.906421 4.123733 4.172078 5.143978 5.704095 5.498263 6.273446 6.402258 3.833236 3.176403 3.749762 2.515743 3.765778 4.340620 3.782133 0.000000 5.012426 9.834824 3.964067 4.975570 5.925413 6.485411 2.166129 3.509012 2.755510 2.730330 1.094239 4.130722 4.443565 5.630409 5.401819 5.929012 6.816855 6.702195 7.249995 7.998324 8.167538 4.304950 2.598591 3.787526 3.029577 2.537996 3.752703 3.043905 1.766439 0.000000 4.412935 9.192221 2.647777 4.694440 5.631850 6.609092 2.185321 2.799324 3.478736 2.780063 1.092847 3.469109 3.512300 4.818991 5.429108 5.216453 6.017423 6.646924 6.595370 7.250003 7.477992 3.780010 3.799251 4.339927 3.743249 3.160587 3.778735 2.571509 1.770042 1.768795 0.000000 2.875337 6.576472 2.452024 3.364641 4.419848 5.341456 3.444988 2.679243 4.386492 4.626146 3.081545 2.060815 1.083590 2.183423 4.117042 2.824802 3.341724 5.416749 4.167609 4.533413 4.843654 3.641546 5.225654 4.949842 4.141145 5.397938 5.208246 4.564852 2.645541 4.122057 2.871914 0.000000 6.095702 9.624347 0.963948 4.323536 4.608542 6.437467 2.678762 1.962219 4.072366 2.600057 3.300332 3.204073 3.726776 5.141737 5.562336 6.125597 5.817918 5.888054 7.444014 7.184506 7.882458 2.283191 4.757642 4.260864 4.654902 3.629988 2.820826 2.104142 3.940314 4.133626 2.896027 3.368993 0.000000 4.163029 5.933921 5.137215 2.135482 3.242031 2.151608 4.299834 4.040472 3.704338 5.780205 4.515397 2.834631 3.078168 2.974004 1.078185 3.501146 3.346906 3.161191 4.240977 4.106485 4.483819 4.409182 4.487299 3.939441 2.734372 6.251352 6.040124 6.447794 3.740782 5.134631 5.268036 3.995906 5.932703 0.000000 4.892611 4.866785 4.595782 2.738286 3.082413 3.688621 5.532238 4.252522 5.753753 6.751921 5.946669 2.945733 2.712965 2.148817 3.169496 3.376275 1.083258 3.577563 3.870464 2.136198 3.372621 4.419924 6.819450 5.715229 5.281732 7.649533 6.809432 7.007283 5.412892 6.960090 6.136098 3.601158 5.449299 3.589235 0.000000 7.875023 8.130783 6.144268 3.138897 2.099528 2.156685 5.799578 5.034456 5.114455 6.644349 6.943804 4.461856 5.431702 5.611008 3.144329 6.775093 5.043522 1.079496 7.369198 5.786478 6.912973 4.414109 5.974398 4.353575 4.885384 7.312500 6.175006 7.383026 6.730893 7.631783 7.599934 6.415300 6.602510 4.173938 4.305029 0.000000 2.832054 2.866147 7.295900 6.073669 7.199734 6.616639 7.640959 7.120944 7.844004 9.100224 6.996538 5.792320 4.662940 3.425582 5.692598 2.154157 3.868814 7.419929 1.081499 3.408923 2.156666 7.900869 8.551793 8.414339 6.986086 9.647996 9.688855 9.263111 5.985724 7.684081 7.103421 4.892265 8.241619 4.977409 4.951958 8.346950 0.000000 5.620888 2.875829 6.937068 4.838767 5.193796 4.925311 7.768285 6.624598 7.832388 9.096063 7.960306 5.202991 4.658323 3.420720 4.679084 3.857242 2.150652 5.195088 3.406272 1.082284 2.155042 6.852763 8.836789 7.846782 7.149499 9.928768 9.212646 9.366079 7.219246 8.911950 8.162899 5.442747 7.828455 4.783732 2.465027 5.733889 4.302665 0.000000 C15H17Cl2N3O 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 0 309.0859999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;1;2;4;5;6;3;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nCl0Cl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2404,-2.8086,-.7873;5.6006,.301,-.0062;-2.7264,-.9327,2.0667;-1.0857,1.49,-.0414;-1.5283,2.6455,.5364;-.4225,3.0914,-1.3825;-3.6143,-.6895,-.2445;-2.7582,-.0776,.9174;-3.607,.26,-1.4553;-5.0638,-.8309,.2589;-3.0789,-2.0663,-.6616;-1.3165,.2123,.553;-.3126,-.6511,.7391;1.1234,-.4026,.5301;-.4314,1.7852,-1.1865;1.9438,-1.3343,-.121;1.7441,.7577,1.0205;-1.1024,3.5712,-.3015;3.3099,-1.1367,-.2942;3.1044,.986,.8636;3.8723,.0316,.2037;-3.2184,.8788,1.1897;-4.3327,-.0845,-2.1977;-3.8786,1.2815,-1.1708;-2.6315,.2888,-1.9448;-5.7068,-1.1889,-.5503;-5.4607,.1304,.6022;-5.1503,-1.5527,1.0773;-2.0654,-1.999,-1.0648;-3.7194,-2.4931,-1.4394;-3.0646,-2.7611,.1817;-.5863,-1.6361,1.0984;-3.6221,-1.0045,2.4157;-.0017,1.0277,-1.8222;1.1444,1.4899,1.5476;-1.2863,4.6212,-.1316;3.9135,-1.8732,-.8069;3.5594,1.887,1.2542; 0.4263530 0.1595397 0.1311283 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= 988 RedAO= T EigKep= 1.01D-06 NBF= 988 NBsUse= 984 1.00D-06 EigRej= 6.09D-07 NBFU= 984 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= 1100 1091 1091 1094 1100 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02698075026 -1742.08679856038 -0.059817810123 -1742.08673004679 0.000068513591 -1742.08716105736 -0.000431010574 -1742.08720058745 -0.000039530089 -1742.08720379135 -0.000003203903 -1742.08720443747 -0.000000646119 -1742.08720446966 -0.000000032190 -1742.08720447648 -0.000000006818 -1742.08720447669 -0.000000000205 -1742.08720447672 -0.000000000035 -1742.08720447674 -0.000000000019 -1742.08720448 12 1.735985477500e+03 -8.012371444025e+03 2.577010526229e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 6606028800 LenX= 6603518806 LenY= 6602276696 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. PT49036.800S Wed Jul 7 10:29:01 2021 -101.56346 -101.56208 -19.13111 -14.41254 -14.34964 -14.31823 -10.25237 -10.24992 -10.24626 -10.23355 -10.23324 -10.22754 -10.21122 -10.20039 -10.19516 -10.19343 -10.19317 -10.18630 -10.15371 -10.15218 -10.14850 -9.47828 -9.47678 -7.24205 -7.24059 -7.23361 -7.23311 -7.23207 -7.23166 -1.09075 -1.03236 -0.92317 -0.91462 -0.88094 -0.86326 -0.83646 -0.81866 -0.79414 -0.76052 -0.74787 -0.69192 -0.68355 -0.68015 -0.65523 -0.63574 -0.62905 -0.60768 -0.58377 -0.55902 -0.53747 -0.51521 -0.50710 -0.49759 -0.48722 -0.47646 -0.46718 -0.45903 -0.45132 -0.44448 -0.43965 -0.43207 -0.42831 -0.42066 -0.41564 -0.39127 -0.38597 -0.38186 -0.37563 -0.37250 -0.37098 -0.36292 -0.35388 -0.34248 -0.33757 -0.33054 -0.32893 -0.32696 -0.32392 -0.31736 -0.30243 -0.29350 -0.28323 -0.27920 -0.26697 -0.24002 -0.05818 -0.03787 -0.02130 -0.01272 -0.00006 0.00742 0.01257 0.01416 0.01828 0.02155 0.02760 0.03123 0.03451 0.03708 0.04092 0.04507 0.04942 0.05437 0.05692 0.05992 0.06322 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1.81049 1.82204 1.82821 1.84000 1.84800 1.86454 1.86808 1.87819 1.88366 1.89338 1.90487 1.91902 1.92241 1.92772 1.93614 1.94463 1.96011 1.96929 1.98714 1.99011 1.99879 2.00646 2.01517 2.02957 2.03986 2.05124 2.06187 2.06626 2.07275 2.07959 2.09189 2.09290 2.10801 2.11176 2.12256 2.12816 2.13213 2.13965 2.14054 2.14780 2.16220 2.16802 2.17499 2.18222 2.18605 2.19258 2.19315 2.20333 2.20883 2.22127 2.22202 2.23490 2.24181 2.24407 2.26681 2.27217 2.27755 2.30176 2.30448 2.31640 2.33220 2.34373 2.34752 2.35082 2.36035 2.37881 2.38959 2.39634 2.40455 2.41408 2.42149 2.43428 2.43804 2.44799 2.45774 2.46746 2.47317 2.48942 2.50166 2.51388 2.51864 2.52632 2.53976 2.55938 2.57203 2.57862 2.59090 2.59455 2.63392 2.63714 2.65108 2.66164 2.67538 2.69083 2.71301 2.74645 2.77275 2.77994 2.78627 2.79529 2.79882 2.81107 2.81497 2.81899 2.82459 2.83857 2.84375 2.84858 2.85951 2.86500 2.87658 2.87991 2.88239 2.89272 2.89966 2.90756 2.91509 2.92556 2.93027 2.93786 2.94921 2.95492 2.96676 2.96939 2.97298 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6.53229 6.55502 6.69026 7.09722 7.11589 7.14977 7.18292 7.18473 7.19885 7.20866 7.23874 7.24421 7.26045 7.26671 7.27160 7.28086 7.29357 7.30261 7.31940 7.35211 7.35545 7.35910 7.36462 7.37479 7.39108 7.41154 7.41410 7.42803 7.43771 7.44494 7.45669 7.48814 7.51321 7.55857 7.57349 7.59045 7.61508 7.62080 7.62934 7.66074 7.67383 7.69168 7.74334 7.75397 7.79125 7.80566 7.83821 7.84596 7.87274 7.88915 7.91264 7.93310 7.95534 7.97080 7.97482 8.00250 8.01281 8.02543 8.03552 8.05243 8.08061 8.10067 8.16216 8.17196 8.24149 8.25725 8.29434 8.32723 8.36676 8.39853 8.41390 8.44143 8.50757 8.65482 8.68401 8.73301 8.78622 8.90959 9.34081 10.02690 10.08341 10.19855 10.44613 10.50420 10.53481 10.58007 10.58203 10.68492 10.70829 10.78883 10.92973 10.99094 11.11365 11.30647 11.50023 12.29294 14.47528 14.54204 14.55974 14.87524 15.12941 24.02147 24.33735 24.41489 24.44152 24.45748 24.51387 24.54630 24.91106 24.97149 24.99997 25.14967 25.32858 25.39508 25.73106 25.79610 26.02560 26.16133 27.03743 27.22837 28.12089 28.40108 36.19504 36.22679 36.33694 50.27461 216.03466 216.10609 1-A. Mulliken charges: 1 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 Cl Cl O N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.443101 -0.345907 -0.773542 -0.019927 -0.777441 -0.914605 -0.571633 0.810378 -0.366266 -0.276299 -0.568027 0.209471 -0.319102 0.750058 0.325023 0.656182 -0.254867 0.499044 -0.824584 -0.988168 1.192907 0.151741 0.148595 0.151824 0.172426 0.159992 0.152960 0.160148 0.194735 0.154612 0.158664 0.174528 0.281180 0.237786 0.169006 0.197536 0.167167 0.167503 -0.00000 -3.4904 -1.4729 0.5359 3.8261 -130.8818 -145.9177 -144.2234 2.9139 -0.2404 6.9338 9.4591 -5.5767 -3.8824 2.9139 -0.2404 6.9338 -118.0267 -1.5390 5.8006 1.3315 -22.1655 16.8946 -5.5702 -21.3712 26.3293 14.0858 -7608.5603 -2442.0968 -842.1591 41.6666 -144.9128 -35.1403 90.8338 -56.0232 35.3269 -1655.4441 -1346.2394 -627.6169 15.4495 7.4705 35.0054 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-DUBNIO PAULAPLA 2021-07-07T00:00:00.000 0 Single Point diniconazole_Z CONF8 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0872045 RMSD=6.126e-09 Dipole=1.3351047,0.6799048,0.1456608 Quadrupole=6.7510753,-5.5000033,-1.2510719,2.9611492,0.2705979,-4.6100991 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.2442622781 2.5608714961 -1.2556656334 0 -5.4677233017 -0.6122398279 -0.0789456592 0 2.7154924542 1.3938375268 1.9627775629 0 1.2670100294 -1.4256907739 0.2430364022 0 1.7473311123 -2.4457603587 1.013476089 0 0.7283546139 -3.2579883354 -0.8320270103 0 3.6893823007 0.8257617171 -0.2548669367 0 2.8272298835 0.3658876284 0.9708842505 0 3.7688708761 -0.3073760782 -1.2928722736 0 5.1129002856 1.1259917915 0.2531803083 0 3.100178378 2.0849703441 -0.9055935869 0 1.4144317753 -0.0575207353 0.624487405 0 0.3633126456 0.7687517954 0.6417746535 0 -1.050926049 0.4118222973 0.4419465763 0 0.665867294 -1.9387530428 -0.8534146313 0 -1.8949374261 1.178875413 -0.3730682265 0 -1.6289050986 -0.6851100081 1.1015406808 0 1.3955444378 -3.5173791756 0.3292341681 0 -3.2431105985 0.8816979135 -0.5442501626 0 -2.970328372 -1.009565353 0.9516101766 0 -3.7627862489 -0.2186104988 0.125339044 0 3.3253390273 -0.5069010201 1.4077340096 0 4.5004369768 -0.0494963069 -2.0641523603 0 4.0814806935 -1.2525079875 -0.8377721328 0 2.8125042977 -0.468564642 -1.7943107005 0 5.7633969266 1.3816792334 -0.58814446 0 5.5455797733 0.256532342 0.75934959 0 5.1366520139 1.9751672162 0.9434655246 0 2.1049648896 1.8978766593 -1.3164965218 0 3.7437504253 2.4135569919 -1.7273015096 0 3.0237738695 2.9061948034 -0.1886084121 0 0.5758568232 1.8125081302 0.8406835522 0 3.5946284006 1.5702010105 2.3166297276 0 0.2200885378 -1.3194946098 -1.6151778015 0 -1.0110809701 -1.2877980559 1.7561456203 0 1.6258155669 -4.5140919694 0.6739796347 0 -3.8654690877 1.4908792362 -1.1855044639 0 -3.3925393386 -1.8582260029 1.4739619927