Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_Z CONF37 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:-1.2549,2.8369,.3078;-5.4314,-.5054,.0263;3.5231,-.6692,-1.6259;1.2634,-1.265,.1556;.5673,-1.2537,1.3015;1.352,-3.3084,.8839;3.6657,.839,.2449;2.8225,.3529,-.9566;4.0527,-.2808,1.2134;2.8815,1.9113,1.0011;4.947,1.4657,-.3148;1.4175,-.085,-.6132;.3574,.6414,-.9618;-1.0521,.3355,-.6967;1.7291,-2.5027,-.0762;-1.8973,1.2947,-.1422;-1.6143,-.8956,-1.0296;.6495,-2.4949,1.7002;-3.2416,1.0528,.0867;-2.9532,-1.1675,-.8138;-3.7559,-.1864,-.2538;2.7021,1.2246,-1.6137;4.7538,.1094,1.955;3.2024,-.6731,1.7718;4.5485,-1.1133,.7131;3.4986,2.3387,1.7941;1.9802,1.5124,1.4695;2.5766,2.7328,.3481;5.574,.7345,-.8258;5.5413,1.8969,.4934;4.7264,2.2698,-1.0214;.5604,1.5721,-1.4801;3.164,-.7536,-2.5154;2.3148,-2.7652,-.9405;-.9964,-1.6566,-1.4877;.19,-2.8281,2.618;-3.8707,1.815,.5249;-3.3628,-2.1301,-1.0866; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508863/Gau-72457.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508863/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/octanol/CONF37/op #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 CONF37 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 1.7302 1.7284 1.4084 0.9629 1.3409 1.4167 1.3426 1.3063 1.3088 1.3497 1.5463 1.5303 1.5286 1.5322 1.5112 1.0983 1.0925 1.0903 1.0905 1.0918 1.0913 1.0929 1.0904 1.092 1.093 1.3315 1.4665 1.0845 1.3936 1.3938 1.0766 1.3849 1.3832 1.082 1.0791 1.3842 1.0811 1.3859 1.0811 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 108.4832 120.8743 109.5938 129.532 102.7174 102.8623 113.5538 108.9759 107.5036 109.2673 108.6049 108.8315 109.034 111.1175 110.2511 114.9335 105.9697 105.3105 109.2966 112.9642 112.5321 106.3386 106.9967 108.363 110.1168 112.3088 112.0186 107.3468 107.3023 107.502 112.1976 110.2575 111.611 107.3801 107.8461 107.3276 117.7557 120.6566 121.5109 127.1644 116.3779 116.4435 120.7532 121.9209 117.2835 109.9356 123.503 126.5579 119.4607 118.237 122.2931 121.7894 119.4764 118.7228 114.8896 121.745 123.3644 118.4517 120.574 120.9738 118.9868 120.1604 120.8513 119.0517 119.7546 121.1937 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -160.5274 71.7894 -44.5829 179.8603 -0.1152 124.9837 -51.8768 -55.0463 128.0932 0.319 179.6731 -179.6537 -0.2996 -0.1231 179.5311 -0.3639 -179.6935 0.3097 -179.3382 -55.8558 69.6424 -174.5137 -177.8984 -52.4002 63.4436 64.304 -170.1978 -54.3539 172.3878 -69.4431 53.6652 -65.7315 52.4376 175.546 52.8537 171.0227 -65.8689 -174.3897 66.0392 -55.0636 61.0102 -58.5609 -179.6637 -57.4337 -177.0047 61.8925 -64.873 175.4911 56.3028 58.3761 -61.2598 179.5519 177.2358 57.5999 -61.5884 56.1147 -127.0532 -68.2941 108.538 175.4843 -7.6836 -3.3729 175.1998 179.8861 -1.5412 130.558 -51.872 -48.0139 129.5561 -2.9724 178.1526 179.3483 0.4732 -178.095 0.6602 -0.4447 178.3105 -179.0802 0.6812 -0.192 179.5694 0.1392 179.6977 -178.6251 0.9334 179.9544 -0.1363 0.194 -179.8968 -179.9294 0.162 0.5153 -179.3934 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1979.2926732281 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= 1.29D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.54D-07 NBFU= 577 Berny optimization. local minimum Step number 12 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00245 0.00357 0.00385 0.00468 0.00613 0.00901 0.01194 0.01541 0.01886 0.02001 0.02025 0.02164 0.02222 0.02257 0.02275 0.02285 0.02292 0.02294 0.02297 0.02313 0.02631 0.02635 0.03168 0.03571 0.04663 0.04883 0.05096 0.05321 0.05418 0.05450 0.05491 0.05598 0.05638 0.05682 0.05717 0.06857 0.08258 0.14497 0.14873 0.15223 0.15854 0.15976 0.15998 0.16000 0.16000 0.16000 0.16000 0.16001 0.16014 0.16015 0.16040 0.16050 0.16080 0.16142 0.16354 0.18343 0.19091 0.21981 0.22406 0.22768 0.23347 0.24339 0.24727 0.25003 0.25250 0.26997 0.27390 0.27640 0.28634 0.28699 0.29534 0.29923 0.30883 0.32107 0.32734 0.33862 0.34472 0.34493 0.34522 0.34582 0.34602 0.34705 0.34788 0.34820 0.35130 0.35525 0.35728 0.35851 0.35864 0.36002 0.36153 0.36760 0.39522 0.42398 0.42985 0.43855 0.44084 0.47377 0.47638 0.48209 0.48817 0.51124 0.52275 0.54854 0.55190 0.60981 0.62562 0.65897 -5.73829696e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 3.33437 3.32876 2.71816 1.82425 2.58425 2.70413 2.55412 2.49184 2.49969 2.57703 2.94070 2.90955 2.90607 2.91201 2.86570 2.06881 2.06807 2.06212 2.06381 2.06723 2.06536 2.06920 2.06453 2.06747 2.06956 2.52885 2.77920 2.05024 2.64998 2.65282 2.03469 2.62837 2.62266 2.04634 2.04002 2.62453 2.04389 2.62939 2.04536 1.88878 2.11663 1.90779 2.25875 1.79293 1.80050 1.96998 1.90048 1.87219 1.91475 1.89992 1.90530 1.89524 1.92376 1.90502 2.02427 1.86145 1.85013 1.90623 1.96107 1.94594 1.87140 1.88157 1.89453 1.91620 1.95128 1.94480 1.88258 1.88189 1.88463 1.94406 1.92083 1.94076 1.88554 1.88822 1.88240 2.04204 2.10769 2.13275 2.22459 2.03116 2.02726 2.11938 2.12320 2.04002 1.92149 2.14088 2.22082 2.09478 2.04938 2.13879 2.12980 2.07730 2.07601 2.00205 2.12535 2.15578 2.06317 2.10645 2.11355 2.07285 2.10396 2.10637 2.07504 2.08645 2.12169 -2.83518 1.21296 -0.81229 -3.13641 -0.00027 2.13211 -0.96978 -1.00283 2.17847 0.00335 -3.13655 3.13891 -0.00098 -0.00290 3.13487 -0.00476 3.13504 0.00488 -3.13281 -0.94668 1.23016 -2.99755 -3.07743 -0.90059 1.15488 1.14596 -2.96038 -0.90491 3.01437 -1.19454 0.93683 -1.14610 0.92817 3.05954 0.93775 3.01203 -1.13979 -3.04189 1.15262 -0.95821 1.07743 -1.01124 -3.12207 -1.00311 -3.09179 1.08057 -1.09052 3.10185 1.01709 1.04628 -1.04453 -3.12930 3.13601 1.04520 -1.03957 1.02543 -2.15648 -1.13668 1.96459 3.08479 -0.09713 -0.07816 3.04226 3.10525 -0.05752 2.40259 -0.77703 -0.71787 2.38570 -0.04887 3.11717 3.12901 0.01186 -3.11282 0.01541 -0.00760 3.12063 -3.12481 0.01075 -0.00706 3.12850 -0.00120 3.13727 -3.12944 0.00903 3.14084 -0.00242 0.00530 -3.13796 -3.13684 0.00643 0.00788 -3.13204 0.00001 0.00001 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 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 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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 0.00002 -0.00002 -0.00008 0.00002 -0.00001 -0.00008 0.00002 -0.00002 -0.00007 0.00003 -0.00000 -0.00003 -0.00006 -0.00003 -0.00001 -0.00003 -0.00001 -0.00005 -0.00007 -0.00005 0.00003 0.00004 0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00005 0.00003 0.00002 0.00002 0.00002 0.00006 0.00006 0.00006 0.00002 0.00002 0.00001 0.00011 0.00002 0.00004 -0.00005 0.00008 -0.00001 -0.00002 -0.00009 0.00008 0.00001 -0.00002 -0.00005 0.00005 0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 -0.00001 -0.00002 -0.00004 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00002 0.00000 -0.00001 -0.00000 -0.00002 0.00000 0.00002 -0.00000 0.00001 0.00003 0.00003 -0.00003 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00002 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00000 0.00003 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00006 -0.00002 0.00000 -0.00003 -0.00002 0.00000 -0.00000 0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00002 -0.00004 0.00004 -0.00002 -0.00003 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 -0.00018 -0.00022 -0.00023 0.00006 0.00004 -0.00002 0.00006 -0.00000 0.00008 -0.00006 -0.00004 -0.00008 -0.00005 -0.00001 -0.00002 0.00005 0.00002 -0.00002 -0.00001 -0.00015 -0.00007 -0.00011 -0.00017 -0.00009 -0.00013 -0.00016 -0.00008 -0.00012 -0.00014 -0.00016 -0.00014 -0.00011 -0.00013 -0.00011 -0.00015 -0.00016 -0.00014 -0.00004 -0.00003 -0.00004 -0.00008 -0.00006 -0.00008 -0.00005 -0.00003 -0.00005 -0.00007 -0.00007 -0.00007 -0.00005 -0.00005 -0.00005 -0.00008 -0.00008 -0.00008 0.00001 -0.00007 -0.00004 -0.00012 0.00001 -0.00007 -0.00007 -0.00009 0.00001 -0.00000 0.00007 0.00002 0.00009 0.00003 -0.00004 -0.00003 0.00001 0.00002 0.00004 0.00003 -0.00001 -0.00002 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00001 3.33440 3.32879 2.71814 1.82425 2.58425 2.70411 2.55411 2.49182 2.49967 2.57702 2.94072 2.90956 2.90607 2.91201 2.86570 2.06882 2.06807 2.06212 2.06380 2.06723 2.06536 2.06920 2.06453 2.06747 2.06956 2.52886 2.77920 2.05024 2.64998 2.65283 2.03469 2.62838 2.62266 2.04634 2.04003 2.62453 2.04388 2.62938 2.04536 1.88880 2.11662 1.90778 2.25877 1.79294 1.80050 1.97001 1.90049 1.87218 1.91474 1.89990 1.90529 1.89523 1.92382 1.90500 2.02427 1.86142 1.85012 1.90623 1.96106 1.94596 1.87139 1.88156 1.89453 1.91620 1.95129 1.94481 1.88256 1.88189 1.88464 1.94406 1.92084 1.94076 1.88553 1.88821 1.88239 2.04206 2.10770 2.13271 2.22463 2.03114 2.02723 2.11939 2.12321 2.04000 1.92149 2.14087 2.22082 2.09477 2.04936 2.13881 2.12980 2.07730 2.07601 2.00205 2.12535 2.15578 2.06315 2.10646 2.11356 2.07285 2.10397 2.10637 2.07504 2.08644 2.12170 -2.83536 1.21274 -0.81252 -3.13635 -0.00022 2.13208 -0.96972 -1.00283 2.17855 0.00329 -3.13658 3.13883 -0.00104 -0.00291 3.13485 -0.00471 3.13506 0.00486 -3.13282 -0.94683 1.23009 -2.99766 -3.07760 -0.90068 1.15475 1.14581 -2.96046 -0.90503 3.01422 -1.19470 0.93669 -1.14622 0.92804 3.05943 0.93761 3.01187 -1.13993 -3.04193 1.15259 -0.95825 1.07736 -1.01131 -3.12215 -1.00316 -3.09182 1.08052 -1.09060 3.10178 1.01701 1.04623 -1.04457 -3.12934 3.13593 1.04513 -1.03964 1.02544 -2.15656 -1.13671 1.96447 3.08480 -0.09720 -0.07823 3.04217 3.10526 -0.05752 2.40266 -0.77701 -0.71779 2.38573 -0.04891 3.11714 3.12902 0.01188 -3.11278 0.01544 -0.00761 3.12061 -3.12482 0.01075 -0.00708 3.12849 -0.00120 3.13727 -3.12943 0.00904 3.14085 -0.00243 0.00530 -3.13797 -3.13684 0.00645 0.00787 -3.13203 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000453 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.377120e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 1.7645 1.7615 1.4384 0.9654 1.3675 1.431 1.3516 1.3186 1.3228 1.3637 1.5562 1.5397 1.5378 1.541 1.5165 1.0948 1.0944 1.0912 1.0921 1.0939 1.0929 1.095 1.0925 1.0941 1.0952 1.3382 1.4707 1.0849 1.4023 1.4038 1.0767 1.3909 1.3879 1.0829 1.0795 1.3888 1.0816 1.3914 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 108.2194 121.2737 109.3084 129.417 102.7274 103.161 112.8714 108.8894 107.2684 109.707 108.8572 109.1658 108.5891 110.2234 109.1497 115.9821 106.6531 106.0049 109.2191 112.3608 111.4943 107.2232 107.8061 108.5484 109.79 111.8 111.429 107.8637 107.8243 107.9816 111.3862 110.0556 111.1975 108.0332 108.1868 107.8533 117.0001 120.7616 122.1975 127.4596 116.377 116.1533 121.4317 121.6503 116.8843 110.0933 122.6633 127.2434 120.0218 117.4206 122.5435 122.0283 119.0206 118.9468 114.7091 121.7736 123.5169 118.2109 120.6906 121.0975 118.7656 120.5483 120.6858 118.8911 119.545 121.5638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -162.444 69.4973 -46.5409 -179.703 -0.0152 122.1607 -55.564 -57.4579 124.8174 0.1917 -179.7109 179.8463 -0.0563 -0.1663 179.6147 -0.2726 179.6244 0.2798 -179.4968 -54.2406 70.4832 -171.7469 -176.3239 -51.6002 66.1697 65.6589 -169.6174 -51.8475 172.7106 -68.4422 53.6764 -65.6668 53.1804 175.299 53.7293 172.5764 -65.3049 -174.2874 66.0403 -54.9011 61.7325 -57.9398 -178.8813 -57.4742 -177.1465 61.9121 -62.4824 177.7231 58.2747 59.9475 -59.847 -179.2954 179.6802 59.8857 -59.5627 58.753 -123.5575 -65.1267 112.5628 176.7454 -5.5651 -4.4781 174.3088 177.9177 -3.2955 137.6581 -44.5203 -41.131 136.6906 -2.8 178.6007 179.2791 0.6797 -178.3516 0.8829 -0.4356 178.7989 -179.0385 0.6161 -0.4047 179.2499 -0.0687 179.7525 -179.3038 0.5175 179.9567 -0.1388 0.3035 -179.7919 -179.7275 0.3686 0.4515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0489580217 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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4.594792 3.291869 4.694065 3.800698 3.621426 0.000000 6.870880 8.072548 2.530476 2.134685 3.242608 2.152435 4.029122 3.178520 3.678721 5.086022 5.046555 2.848249 3.911286 4.543186 1.076710 5.911152 4.229016 3.161500 6.806472 5.382770 6.559663 4.083314 4.711055 3.448346 3.198066 5.895723 4.884943 5.648296 4.796513 5.847093 5.633150 4.703467 2.701714 0.000000 4.895887 4.864384 4.543879 2.663650 3.110083 3.525587 5.491240 4.296290 5.742918 5.783925 6.764431 2.940530 2.718082 2.149006 2.973874 3.376309 1.082876 3.536810 3.869256 2.133898 3.370666 4.710943 6.784399 5.213446 5.818147 6.797358 5.197219 5.946874 6.923996 7.639839 6.952617 3.635946 4.308373 3.329601 0.000000 6.612385 6.780425 5.850937 3.139884 2.098401 2.156593 5.561020 5.481097 4.805413 5.617632 7.039736 4.460237 5.061668 4.860812 3.146366 5.605722 4.509215 1.079534 5.999185 4.973516 5.694837 6.407087 5.403760 3.746504 5.079253 6.104986 4.742678 6.399883 7.324675 7.410935 7.722559 6.089794 6.321235 4.174502 4.308931 0.000000 2.827994 2.865565 8.135430 6.105974 5.665318 7.459875 7.807981 7.088533 8.489171 7.046486 9.040325 5.799954 4.659510 3.425863 7.169666 2.154062 3.868040 6.572593 1.081580 3.408700 2.156478 7.001488 9.222010 7.892472 9.122920 7.837552 6.264880 6.736719 9.711341 9.668209 8.865073 4.862095 8.040094 7.843697 4.950833 6.796660 0.000000 5.621193 2.876033 7.003555 4.795938 4.655044 5.106178 7.737609 6.654319 7.920375 7.755203 9.089733 5.201037 4.659386 3.420469 5.066017 3.857296 2.150492 4.827848 3.406260 1.082360 2.155146 6.994259 8.893907 7.216370 8.083882 8.710749 6.978325 7.865926 9.335122 9.906408 9.241460 5.461595 6.750315 5.554185 2.462148 5.135479 4.302597 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 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0.4524349 0.1548413 0.1288938 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= 1.29D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.57D-07 NBFU= 577 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 4.91415714e-01 -9.19485392e-01 1.65282579e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 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 0.004335494 0.014175454 0.004526132 -0.014763321 -0.002964904 0.002367553 0.008459170 -0.010204286 -0.006595385 0.005728687 0.004674716 -0.009182239 -0.009276443 0.010231154 0.012156397 0.001413556 -0.014596549 0.004078397 0.001714757 0.001328358 0.001723969 -0.006255044 0.010930828 0.004125306 0.001214296 -0.004336127 0.004226923 -0.002994941 0.004017490 0.003351867 0.004669256 0.002436874 -0.001768758 0.001347229 0.003375807 -0.005342378 -0.001185113 0.002362679 -0.003000490 0.003100382 0.000714088 -0.002067711 0.008233155 -0.003411369 -0.014094911 -0.003511669 -0.005397657 -0.001677563 0.001340564 -0.004675545 -0.002509321 -0.006626115 -0.007134808 0.014785020 -0.003041066 0.003521198 0.002054409 -0.000384159 -0.004741184 -0.001802045 0.007317092 0.001447699 -0.000925333 0.001050428 -0.001641469 -0.000143877 0.001038361 0.001154262 0.000735639 -0.001881403 -0.000477285 -0.000683560 -0.000087465 -0.000730502 -0.002090111 0.001400206 0.000209732 0.000973379 -0.000708993 -0.001077832 0.000184403 -0.000126995 0.000696324 -0.001642305 -0.000131135 -0.001846975 -0.000936250 0.000462039 0.000416560 0.001578129 -0.000987882 0.001047776 -0.001104014 -0.000491122 0.000863981 0.000197908 -0.000535605 -0.001066894 -0.002246554 0.000179530 0.001645424 -0.000280893 0.001587059 -0.000443286 0.000255667 -0.000305202 -0.000078792 0.000456864 -0.000342223 0.000327540 0.000306960 -0.000955365 -0.000752482 0.000008779 0.014785020 0.004762013 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.02219303736 -1742.02219438208 -0.000001344721 -1742.02219435855 0.000000023524 -1742.02219440820 -0.000000049643 -1742.02219440909 -0.000000000894 -1742.02219440934 -0.000000000251 -1742.02219440936 -0.000000000015 -1742.02219440941 -0.000000000054 -1742.02219440938 0.000000000028 -1742.02219441 9 1.736271204478e+03 -8.015885081862e+03 2.578637956011e+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) PT138303.300S Wed Jul 7 07:57:38 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 0.387991 0.376529 -0.285059 0.174787 -0.107157 -0.205026 0.636952 -0.150504 -0.593172 -0.571298 -0.609536 -0.769722 -0.804702 1.147240 -0.006256 -0.244443 -0.590006 -0.087160 -0.609574 -0.679063 0.582465 0.171659 0.157049 0.155227 0.170093 0.157743 0.163143 0.156231 0.158122 0.152798 0.146311 0.195579 0.311647 0.193564 0.175473 0.169887 0.193084 0.179103 -0.00000 -101.56549 -101.56432 -19.13389 -14.41151 -14.34808 -14.31713 -10.25477 -10.25226 -10.24547 -10.23591 -10.23461 -10.22669 -10.21273 -10.20211 -10.19938 -10.19726 -10.19523 -10.18590 -10.15085 -10.15003 -10.14820 -9.48017 -9.47886 -7.24468 -7.24340 -7.23511 -7.23463 -7.23377 -7.23336 -1.09187 -1.03529 -0.92435 -0.91645 -0.88404 -0.86088 -0.84022 -0.82074 -0.80031 -0.76230 -0.74792 -0.68480 -0.68104 -0.68082 -0.66049 -0.63363 -0.63337 -0.61062 -0.58398 -0.55907 -0.53303 -0.52035 -0.51238 -0.50149 -0.49233 -0.47623 -0.46602 -0.46033 -0.45039 -0.44592 -0.43919 -0.43399 -0.42199 -0.42025 -0.41696 -0.39229 -0.38579 -0.38264 -0.37631 -0.37240 -0.37172 -0.36010 -0.34876 -0.34209 -0.33141 -0.33065 -0.32604 -0.32534 -0.32190 -0.32014 -0.30181 -0.29280 -0.29085 -0.27609 -0.26874 -0.24456 -0.06054 -0.03652 -0.01865 -0.01120 -0.00015 0.00743 0.01009 0.01564 0.02014 0.02307 0.02697 0.03420 0.03581 0.04147 0.04223 0.04535 0.04881 0.05820 0.05908 0.06106 0.06667 0.07212 0.07477 0.07590 0.07837 0.08384 0.08971 0.09347 0.09572 0.10332 0.10398 0.10543 0.10813 0.11203 0.11577 0.11789 0.12047 0.12682 0.13017 0.13172 0.13496 0.13797 0.14478 0.14753 0.15032 0.15412 0.15560 0.15742 0.15864 0.16188 0.16517 0.17246 0.17635 0.17732 0.18130 0.18788 0.18864 0.18959 0.19229 0.19474 0.19624 0.20152 0.20386 0.20925 0.21150 0.21317 0.21385 0.21776 0.21840 0.22367 0.22607 0.22707 0.23209 0.23283 0.23750 0.23950 0.24461 0.24626 0.24794 0.25463 0.25723 0.25930 0.26213 0.26525 0.26750 0.26893 0.27221 0.27447 0.27791 0.27944 0.28187 0.28551 0.29079 0.29568 0.29793 0.30389 0.30703 0.30836 0.30988 0.31190 0.31558 0.32214 0.32873 0.33560 0.34230 0.34417 0.35035 0.35316 0.35942 0.36302 0.36820 0.37183 0.37816 0.38465 0.39071 0.39987 0.40987 0.41562 0.42584 0.42692 0.43509 0.44553 0.45019 0.45561 0.45792 0.46153 0.46778 0.46995 0.48551 0.49093 0.49451 0.50027 0.50861 0.51559 0.52041 0.53541 0.54093 0.54988 0.55342 0.55864 0.56499 0.56803 0.57707 0.58765 0.59251 0.59609 0.60513 0.60736 0.61500 0.61548 0.62262 0.62831 0.63271 0.64604 0.65198 0.65451 0.65575 0.66356 0.66869 0.67355 0.67701 0.68671 0.69321 0.69473 0.69944 0.70293 0.71159 0.71732 0.71901 0.72807 0.73490 0.73736 0.73991 0.74391 0.74613 0.75219 0.75881 0.77079 0.78183 0.78844 0.78937 0.79775 0.80543 0.81342 0.82012 0.82902 0.84268 0.84550 0.84960 0.85304 0.85589 0.86052 0.86437 0.87160 0.87659 0.88002 0.89194 0.89737 0.89786 0.90649 0.92022 0.92340 0.92716 0.93209 0.94071 0.95650 0.96281 0.96624 0.96983 0.98059 0.98457 0.99577 1.00564 1.01343 1.01785 1.03477 1.04091 1.05397 1.05936 1.06969 1.07384 1.07969 1.10219 1.10938 1.12068 1.12316 1.14815 1.15015 1.16048 1.17226 1.17909 1.19193 1.20404 1.21806 1.22000 1.23664 1.23918 1.24914 1.25818 1.26485 1.27210 1.29249 1.30679 1.31864 1.32563 1.33149 1.36292 1.36724 1.37437 1.39504 1.42134 1.43507 1.45393 1.46081 1.47153 1.48042 1.49956 1.50916 1.50987 1.51636 1.52444 1.53232 1.53918 1.55389 1.55538 1.56710 1.57113 1.57330 1.58596 1.59079 1.59777 1.60619 1.61559 1.62287 1.63857 1.64706 1.66256 1.66954 1.67289 1.68014 1.68923 1.69448 1.70327 1.70697 1.71704 1.73330 1.74313 1.75059 1.76299 1.76803 1.78322 1.79226 1.79708 1.80389 1.81384 1.81612 1.83087 1.83607 1.84567 1.86586 1.87120 1.87718 1.88078 1.88984 1.89996 1.91559 1.92585 1.93391 1.95130 1.95854 1.98499 1.98949 1.99142 2.01513 2.02333 2.02785 2.04028 2.05128 2.06215 2.06552 2.07119 2.09340 2.11188 2.11828 2.12637 2.14078 2.15765 2.17756 2.18483 2.20171 2.21400 2.22420 2.25258 2.25397 2.27322 2.27818 2.29386 2.30704 2.31308 2.32347 2.33876 2.34856 2.37230 2.37606 2.38757 2.41293 2.41857 2.43627 2.45563 2.46178 2.47569 2.48391 2.48508 2.49870 2.51086 2.52764 2.53846 2.54422 2.55028 2.55482 2.56000 2.56112 2.56936 2.58406 2.59758 2.60898 2.61145 2.62876 2.63621 2.64928 2.65290 2.67078 2.67894 2.68528 2.69623 2.71460 2.72409 2.73994 2.74850 2.75120 2.76341 2.77428 2.78026 2.78688 2.79825 2.80709 2.81063 2.82449 2.83455 2.84979 2.85460 2.86759 2.87091 2.89739 2.90729 2.91978 2.93495 2.94253 2.94775 2.96374 2.98964 2.99917 3.03011 3.05658 3.07840 3.08893 3.09023 3.11529 3.12897 3.15357 3.16168 3.16699 3.17397 3.18952 3.21263 3.23067 3.24680 3.29425 3.30017 3.33553 3.34357 3.35312 3.39806 3.46124 3.53746 3.56204 3.56898 3.62763 3.64365 3.66716 3.70463 3.75143 3.78890 3.79216 3.80445 3.81280 3.83329 3.83397 3.84779 3.85386 3.87569 3.91773 3.94520 3.96586 4.02879 4.05565 4.06916 4.13110 4.17261 4.19129 4.28205 4.30738 4.31215 4.42207 4.48510 4.67613 4.82002 4.82745 5.15461 5.17911 5.43619 5.44953 5.66382 9.76845 9.80507 23.49782 23.74027 23.80858 23.82986 23.87464 23.93828 23.94712 23.96719 23.98388 24.00161 24.01106 24.01514 24.06933 24.14972 24.23117 25.82758 25.88542 26.10904 26.26721 26.58124 26.69670 35.52500 35.54058 35.69865 49.95066 215.75939 215.80320 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 0.423057 0.387095 -0.308180 0.234590 -0.175041 -0.204158 0.564841 -0.063729 -0.592047 -0.562905 -0.600329 -0.803332 -0.919231 1.019876 -0.018643 -0.120500 -0.527622 -0.100410 -0.635492 -0.685620 0.656872 0.171596 0.157061 0.152860 0.170253 0.159056 0.158125 0.156296 0.158361 0.153463 0.146978 0.199349 0.309516 0.198662 0.183703 0.176527 0.196677 0.182424 -0.00000 4.37328381e-01 -9.71071866e-01 1.52037290e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1116 -2.4682 3.8644 4.7182 -149.9697 -149.5246 -132.1151 -8.9512 2.9688 1.9114 -6.0999 -5.6548 11.7547 -8.9512 2.9688 1.9114 16.0259 -61.3895 21.6000 -26.9569 -29.0374 -9.6910 16.0557 13.5437 10.7383 -0.8472 -8330.3984 -2717.8773 -697.1357 9.4287 -17.3539 -130.4977 26.0560 92.5196 -8.1527 -1729.4868 -1442.4144 -477.5918 50.4061 39.3775 0.7310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1742.0221944 2.505E-9 5.209E-6 -4.3417667,-3.673571,8.0153378,6.2485972,-3.4143187,3.0808612 C01 [X(C15H17Cl2N3O1)] 0.492613 0.7905931 -1.6056355 -0.000000517 0.000003929 -0.000005827 -0.000006724 -0.000006222 -0.000004058 0.000005346 0.000010730 -0.000002480 0.000005934 -0.000000765 -0.000001542 -0.000003532 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0.000000464 -0.000002432 -0.000001950 0.000002370 -0.000006397 0.000003882 0.000000519 -0.000003199 0.000005850 0.000000251 -0.000003408 -0.000000031 -0.000001040 0.000003479 0.000004684 0.000000165 -0.000003879 -0.000008065 0.000002774 -0.000004182 -0.000000204 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:-1.4568,2.9919,.0438;-5.5026,-.5968,-.0584;3.476,-.6236,-1.6768;1.2539,-1.2141,.1857;.6066,-1.2071,1.3903;1.3499,-3.2835,.9023;3.7097,.8243,.2639;2.8079,.4123,-.9356;4.1157,-.3708,1.1456;2.9625,1.8656,1.1139;4.9824,1.4674,-.3203;1.3962,-.0188,-.5881;.3239,.6999,-.9408;-1.09,.3723,-.7035;1.6897,-2.4656,-.0802;-2.006,1.3473,-.2831;-1.5953,-.9178,-.9299;.695,-2.4653,1.7749;-3.3535,1.0696,-.0792;-2.9349,-1.2272,-.7407;-3.7996,-.2249,-.312;2.7053,1.2987,-1.5699;4.848,-.0386,1.8878;3.2693,-.7901,1.692;4.576,-1.1657,.5549;3.6207,2.2409,1.9029;2.0763,1.4396,1.5911;2.6427,2.7206,.5092;5.5456,.7552,-.9279;5.6337,1.812,.4884;4.7377,2.3322,-.9461;.5188,1.6413,-1.4437;3.0673,-.6819,-2.5494;2.2332,-2.7135,-.976;-.9219,-1.6927,-1.2743;.2791,-2.8039,2.7118;-4.0317,1.8421,.2571;-3.2996,-2.2293,-.9262; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_Z CONF37 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:-1.4568,2.9919,.0438;-5.5026,-.5968,-.0584;3.476,-.6236,-1.6768;1.2539,-1.2141,.1857;.6066,-1.2071,1.3903;1.3499,-3.2835,.9023;3.7097,.8243,.2639;2.8079,.4123,-.9356;4.1157,-.3708,1.1456;2.9625,1.8656,1.1139;4.9824,1.4674,-.3203;1.3962,-.0188,-.5881;.3239,.6999,-.9408;-1.09,.3723,-.7035;1.6897,-2.4656,-.0802;-2.006,1.3473,-.2831;-1.5953,-.9178,-.9299;.695,-2.4653,1.7749;-3.3535,1.0696,-.0792;-2.9349,-1.2272,-.7407;-3.7996,-.2249,-.312;2.7053,1.2987,-1.5699;4.848,-.0386,1.8878;3.2693,-.7901,1.692;4.576,-1.1657,.5549;3.6207,2.2409,1.9029;2.0763,1.4396,1.5911;2.6427,2.7206,.5092;5.5456,.7552,-.9279;5.6337,1.812,.4884;4.7377,2.3322,-.9461;.5188,1.6413,-1.4437;3.0673,-.6819,-2.5494;2.2332,-2.7135,-.976;-.9219,-1.6927,-1.2743;.2792,-2.8039,2.7118;-4.0317,1.8421,.2571;-3.2996,-2.2293,-.9262; Optimization diniconazole_Z CONF37 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/CONF37/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 1.7645 1.7615 1.4384 0.9654 1.3675 1.431 1.3516 1.3186 1.3228 1.3637 1.5562 1.5397 1.5378 1.541 1.5165 1.0948 1.0944 1.0912 1.0921 1.0939 1.0929 1.095 1.0925 1.0941 1.0952 1.3382 1.4707 1.0849 1.4023 1.4038 1.0767 1.3909 1.3879 1.0829 1.0795 1.3888 1.0816 1.3914 1.0824 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 108.2194 121.2737 109.3084 129.417 102.7274 103.161 112.8714 108.8894 107.2684 109.707 108.8572 109.1658 108.5891 110.2234 109.1497 115.9821 106.6531 106.0049 109.2191 112.3608 111.4943 107.2232 107.8061 108.5484 109.79 111.8 111.429 107.8637 107.8243 107.9816 111.3862 110.0556 111.1975 108.0332 108.1868 107.8533 117.0001 120.7616 122.1975 127.4596 116.377 116.1533 121.4317 121.6503 116.8843 110.0933 122.6633 127.2434 120.0218 117.4206 122.5435 122.0283 119.0206 118.9468 114.7091 121.7736 123.5169 118.2109 120.6906 121.0975 118.7656 120.5483 120.6858 118.8911 119.545 121.5638 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -162.444 69.4973 -46.5409 -179.703 -0.0152 122.1607 -55.564 -57.4579 124.8174 0.1917 -179.7109 179.8463 -0.0563 -0.1663 179.6147 -0.2726 179.6244 0.2798 -179.4968 -54.2406 70.4832 -171.7469 -176.3239 -51.6002 66.1697 65.6589 -169.6174 -51.8475 172.7106 -68.4422 53.6764 -65.6668 53.1804 175.299 53.7293 172.5764 -65.3049 -174.2874 66.0403 -54.9011 61.7325 -57.9398 -178.8813 -57.4742 -177.1465 61.9121 -62.4824 177.7231 58.2747 59.9475 -59.847 -179.2954 179.6802 59.8857 -59.5627 58.753 -123.5575 -65.1267 112.5628 176.7454 -5.5651 -4.4781 174.3088 177.9177 -3.2955 137.6581 -44.5203 -41.131 136.6906 -2.8 178.6007 179.2791 0.6797 -178.3516 0.8829 -0.4356 178.7989 -179.0385 0.6161 -0.4047 179.2499 -0.0687 179.7525 -179.3038 0.5175 179.9567 -0.1388 0.3035 -179.7919 -179.7275 0.3686 0.4515 -179.4524 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00197 0.00360 0.00382 0.00474 0.00555 0.00671 0.00823 0.01038 0.01380 0.01646 0.01708 0.01787 0.02056 0.02206 0.02243 0.02451 0.02469 0.02703 0.02837 0.02916 0.03028 0.03658 0.03909 0.04448 0.04491 0.04534 0.04540 0.04635 0.04684 0.04740 0.04889 0.05186 0.05782 0.05835 0.07201 0.07258 0.07882 0.10794 0.11418 0.11650 0.11856 0.11910 0.11915 0.12414 0.12453 0.12777 0.13427 0.13931 0.14186 0.14443 0.14571 0.15158 0.15414 0.15442 0.15944 0.16473 0.17247 0.17797 0.18091 0.18575 0.19239 0.19732 0.20150 0.22151 0.23142 0.24039 0.24827 0.25309 0.25440 0.26085 0.26620 0.27137 0.27523 0.29313 0.31879 0.32130 0.32396 0.32865 0.32941 0.33076 0.33175 0.33329 0.33510 0.33551 0.33978 0.34087 0.34207 0.35141 0.35563 0.35721 0.36219 0.36451 0.36897 0.37454 0.37815 0.40055 0.40874 0.42300 0.43642 0.44473 0.45723 0.46581 0.47368 0.50270 0.50456 0.51968 0.56712 0.64443 Angle between quadratic step and forces= 73.24 degrees. 1 2 0.00013783 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 3.33437 3.32876 2.71816 1.82425 2.58425 2.70413 2.55412 2.49184 2.49969 2.57703 2.94070 2.90955 2.90607 2.91201 2.86570 2.06881 2.06807 2.06212 2.06381 2.06723 2.06536 2.06920 2.06453 2.06747 2.06956 2.52885 2.77920 2.05024 2.64998 2.65282 2.03469 2.62837 2.62266 2.04634 2.04002 2.62453 2.04389 2.62939 2.04536 1.88878 2.11663 1.90779 2.25875 1.79293 1.80050 1.96998 1.90048 1.87219 1.91475 1.89992 1.90530 1.89524 1.92376 1.90502 2.02427 1.86145 1.85013 1.90623 1.96107 1.94594 1.87140 1.88157 1.89453 1.91620 1.95128 1.94480 1.88258 1.88189 1.88463 1.94406 1.92083 1.94076 1.88554 1.88822 1.88240 2.04204 2.10769 2.13275 2.22459 2.03116 2.02726 2.11938 2.12320 2.04002 1.92149 2.14088 2.22082 2.09478 2.04938 2.13879 2.12980 2.07730 2.07601 2.00205 2.12535 2.15578 2.06317 2.10645 2.11355 2.07285 2.10396 2.10637 2.07504 2.08645 2.12169 -2.83518 1.21296 -0.81229 -3.13641 -0.00027 2.13211 -0.96978 -1.00283 2.17847 0.00335 -3.13655 3.13891 -0.00098 -0.00290 3.13487 -0.00476 3.13504 0.00488 -3.13281 -0.94668 1.23016 -2.99755 -3.07743 -0.90059 1.15488 1.14596 -2.96038 -0.90491 3.01437 -1.19454 0.93683 -1.14610 0.92817 3.05954 0.93775 3.01203 -1.13979 -3.04189 1.15262 -0.95821 1.07743 -1.01124 -3.12207 -1.00311 -3.09179 1.08057 -1.09052 3.10185 1.01709 1.04628 -1.04453 -3.12930 3.13601 1.04520 -1.03957 1.02543 -2.15648 -1.13668 1.96459 3.08479 -0.09713 -0.07816 3.04226 3.10525 -0.05752 2.40259 -0.77703 -0.71787 2.38570 -0.04887 3.11717 3.12901 0.01186 -3.11282 0.01541 -0.00760 3.12063 -3.12481 0.01075 -0.00706 3.12850 -0.00120 3.13727 -3.12944 0.00903 3.14084 -0.00242 0.00530 -3.13796 -3.13684 0.00643 0.00788 -3.13204 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 0.00000 0.00000 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0.00000 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00002 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00000 -0.00000 0.00003 0.00002 0.00001 -0.00003 -0.00001 -0.00002 -0.00001 0.00008 -0.00002 -0.00001 -0.00004 -0.00001 0.00001 0.00001 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00004 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00002 -0.00044 -0.00047 -0.00050 0.00008 0.00002 -0.00003 0.00006 0.00003 0.00013 -0.00003 -0.00005 -0.00010 -0.00011 -0.00001 -0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00014 -0.00005 -0.00010 -0.00014 -0.00005 -0.00010 -0.00013 -0.00004 -0.00009 -0.00008 -0.00010 -0.00008 -0.00006 -0.00008 -0.00006 -0.00010 -0.00012 -0.00010 -0.00003 -0.00002 -0.00003 -0.00006 -0.00005 -0.00006 -0.00002 -0.00001 -0.00002 -0.00007 -0.00007 -0.00007 -0.00003 -0.00003 -0.00003 -0.00008 -0.00008 -0.00008 0.00002 -0.00007 -0.00003 -0.00012 0.00004 -0.00005 -0.00001 -0.00006 0.00009 0.00004 -0.00008 -0.00010 -0.00003 -0.00005 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 3.33440 3.32880 2.71813 1.82425 2.58426 2.70410 2.55411 2.49180 2.49967 2.57702 2.94071 2.90956 2.90606 2.91201 2.86570 2.06882 2.06807 2.06213 2.06380 2.06724 2.06536 2.06920 2.06453 2.06747 2.06956 2.52886 2.77921 2.05024 2.64997 2.65283 2.03469 2.62839 2.62267 2.04634 2.04003 2.62453 2.04388 2.62938 2.04536 1.88882 2.11660 1.90778 2.25879 1.79293 1.80050 1.97001 1.90049 1.87219 1.91472 1.89991 1.90528 1.89523 1.92384 1.90501 2.02426 1.86141 1.85012 1.90624 1.96107 1.94598 1.87137 1.88155 1.89452 1.91620 1.95129 1.94482 1.88256 1.88188 1.88463 1.94407 1.92085 1.94077 1.88552 1.88820 1.88239 2.04206 2.10770 2.13271 2.22460 2.03116 2.02725 2.11940 2.12319 2.04001 1.92149 2.14089 2.22080 2.09477 2.04936 2.13881 2.12979 2.07731 2.07601 2.00206 2.12535 2.15577 2.06315 2.10645 2.11357 2.07285 2.10396 2.10637 2.07504 2.08644 2.12171 -2.83562 1.21248 -0.81279 -3.13633 -0.00024 2.13207 -0.96972 -1.00279 2.17860 0.00331 -3.13659 3.13881 -0.00109 -0.00291 3.13486 -0.00473 3.13508 0.00487 -3.13282 -0.94682 1.23012 -2.99765 -3.07758 -0.90064 1.15478 1.14583 -2.96042 -0.90500 3.01429 -1.19465 0.93675 -1.14616 0.92809 3.05949 0.93765 3.01190 -1.13989 -3.04192 1.15261 -0.95824 1.07737 -1.01129 -3.12213 -1.00314 -3.09180 1.08055 -1.09059 3.10179 1.01702 1.04625 -1.04456 -3.12933 3.13593 1.04512 -1.03965 1.02546 -2.15656 -1.13670 1.96447 3.08483 -0.09718 -0.07817 3.04220 3.10534 -0.05748 2.40251 -0.77712 -0.71790 2.38565 -0.04888 3.11717 3.12902 0.01188 -3.11282 0.01541 -0.00761 3.12062 -3.12481 0.01075 -0.00707 3.12850 -0.00120 3.13728 -3.12944 0.00905 3.14084 -0.00242 0.00530 -3.13797 -3.13684 0.00644 0.00787 -3.13204 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000507 0.000138 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.174982e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 1.7645 1.7615 1.4384 0.9654 1.3675 1.431 1.3516 1.3186 1.3228 1.3637 1.5562 1.5397 1.5378 1.541 1.5165 1.0948 1.0944 1.0912 1.0921 1.0939 1.0929 1.095 1.0925 1.0941 1.0952 1.3382 1.4707 1.0849 1.4023 1.4038 1.0767 1.3909 1.3879 1.0829 1.0795 1.3888 1.0816 1.3914 1.0824 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 108.2194 121.2737 109.3084 129.417 102.7274 103.161 112.8714 108.8894 107.2684 109.707 108.8572 109.1658 108.5891 110.2234 109.1497 115.9821 106.6531 106.0049 109.2191 112.3608 111.4943 107.2232 107.8061 108.5484 109.79 111.8 111.429 107.8637 107.8243 107.9816 111.3862 110.0556 111.1975 108.0332 108.1868 107.8533 117.0001 120.7616 122.1975 127.4596 116.377 116.1533 121.4317 121.6503 116.8843 110.0933 122.6633 127.2434 120.0218 117.4206 122.5435 122.0283 119.0206 118.9468 114.7091 121.7736 123.5169 118.2109 120.6906 121.0975 118.7656 120.5483 120.6858 118.8911 119.545 121.5638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -162.444 69.4973 -46.5409 -179.703 -0.0152 122.1607 -55.564 -57.4579 124.8174 0.1917 -179.7109 179.8463 -0.0563 -0.1663 179.6147 -0.2726 179.6244 0.2798 -179.4968 -54.2406 70.4832 -171.7469 -176.3239 -51.6002 66.1697 65.6589 -169.6174 -51.8475 172.7106 -68.4422 53.6764 -65.6668 53.1804 175.299 53.7293 172.5764 -65.3049 -174.2874 66.0403 -54.9011 61.7325 -57.9398 -178.8813 -57.4742 -177.1465 61.9121 -62.4824 177.7231 58.2747 59.9475 -59.847 -179.2954 179.6802 59.8857 -59.5627 58.753 -123.5575 -65.1267 112.5628 176.7454 -5.5651 -4.4781 174.3088 177.9177 -3.2955 137.6581 -44.5203 -41.131 136.6906 -2.8 178.6007 179.2791 0.6797 -178.3516 0.8829 -0.4356 178.7989 -179.0385 0.6161 -0.4047 179.2499 -0.0687 179.7525 -179.3038 0.5175 179.9567 -0.1388 0.3035 -179.7919 -179.7275 0.3686 0.4515 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1959.0073740383 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 -0.0487945185 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 5.409077 0.000000 6.353403 9.123363 0.000000 5.005892 6.789042 2.958945 0.000000 4.868569 6.308230 4.240418 1.367527 0.000000 6.927881 7.422850 4.271601 2.192018 2.258718 0.000000 5.607097 9.326840 2.432624 3.192538 3.876178 4.780155 0.000000 5.079552 8.417449 1.438391 2.513492 3.588636 4.377487 1.556153 0.000000 6.601110 9.695993 2.904993 3.134066 3.615655 4.023921 1.539667 2.579658 0.000000 4.684423 8.893559 3.774630 3.642156 3.881774 5.399777 1.537826 2.517144 2.516413 0.000000 6.627246 10.689480 2.912325 4.620396 5.406169 6.104069 1.540967 2.493965 2.505761 2.509079 0.000000 4.195692 6.943238 2.424186 1.430963 2.439165 3.589028 2.605556 1.516463 3.244213 2.983420 3.891167 0.000000 3.064986 6.033973 3.496993 2.407758 3.025043 4.507430 3.595859 2.500618 4.458354 3.541556 4.761873 1.338209 0.000000 2.748782 4.563580 4.773655 2.966706 3.123671 4.679381 4.917070 3.905091 5.574128 4.685708 6.182277 2.519470 1.470691 0.000000 6.300819 7.431169 3.022024 1.351580 2.217927 1.322781 3.875846 3.203802 3.431605 4.669540 5.134911 2.516053 3.553318 4.021040 0.000000 1.764472 4.007033 5.989952 4.172242 4.018861 5.840515 5.765572 4.947134 6.516763 5.187107 6.989541 3.678923 2.506068 1.402310 5.313889 0.000000 4.031508 4.016184 5.134440 3.074112 3.211747 4.198554 5.709882 4.599754 6.100973 5.718143 7.023275 3.142295 2.510042 1.403809 3.729452 2.391128 0.000000 6.116253 6.727716 4.800017 2.098442 1.318624 1.363705 4.711003 4.482432 4.060098 4.933097 6.183684 3.472842 4.187050 4.169024 2.104967 5.105561 3.867283 0.000000 2.703379 2.719516 7.215389 5.149154 4.798504 6.483441 7.075796 6.255337 7.704810 6.476822 8.348904 4.899355 3.795101 2.449375 6.158849 1.390874 2.786480 5.685382 0.000000 4.538896 2.730588 6.506955 4.290033 4.133255 5.028668 7.026281 5.975497 7.348619 6.912594 8.373842 4.499124 3.791284 2.441988 4.832881 2.774957 1.387851 4.586593 2.426516 0.000000 3.995445 1.761504 7.413236 5.173401 4.824666 6.111233 7.604079 6.667437 8.049702 7.220059 8.943573 5.207228 4.272494 2.802088 5.933526 2.385312 2.391805 5.438359 1.388841 1.391412 0.000000 4.774404 8.558524 2.073791 3.391600 4.409842 5.380042 2.143960 1.094768 3.485698 2.755031 2.602876 2.100872 2.534845 4.001717 4.173744 4.884174 4.880341 5.421900 6.243775 6.235404 6.798384 0.000000 7.234309 10.546805 3.864120 4.146922 4.427497 4.872073 2.162766 3.512374 1.094374 2.789273 2.676128 4.247992 5.386473 6.491882 4.442805 7.321980 7.087224 4.811439 8.506637 8.300359 8.925000 4.281965 0.000000 6.273422 8.946894 3.379233 2.551551 2.711951 3.244113 2.199935 2.926193 1.091226 2.735113 3.475645 3.049876 4.222168 5.108134 2.905674 6.024770 5.527593 3.072523 7.103302 6.678368 7.369148 3.914181 1.759439 0.000000 7.344521 10.113253 2.546398 3.342886 4.056557 3.874629 2.189870 2.799564 1.092119 3.479186 2.804320 3.568271 4.878275 6.004393 3.228538 7.095079 6.352205 4.270802 8.262922 7.622049 8.472725 3.753287 1.766733 1.772484 0.000000 5.459080 9.753704 4.587013 4.526352 4.608341 6.056096 2.168122 3.472900 2.763980 1.093933 2.719361 4.032333 4.618480 5.698824 5.460078 6.102241 6.723734 5.543053 7.344475 7.873550 8.126973 3.712940 2.588915 3.058584 3.786142 0.000000 4.157696 8.019174 4.110351 3.113427 3.034035 4.827939 2.192667 2.823890 2.763173 1.092941 3.478434 2.708872 3.166751 4.053375 4.265291 4.492892 5.039099 4.146113 5.692949 6.136837 6.396746 3.226024 3.155240 2.530763 3.756307 1.767688 0.000000 4.134801 8.813305 4.081267 4.185158 4.511038 6.154236 2.189583 2.728123 3.483016 1.094972 2.780749 3.203478 3.400401 4.573732 5.305842 4.911685 5.767973 5.682422 6.247210 6.946776 7.131233 2.519594 3.791694 3.757187 4.340859 1.768887 1.769853 0.000000 7.414926 11.164567 2.597189 4.851531 5.798186 6.104457 2.189960 2.759061 2.759010 3.474824 1.092500 4.234641 5.221992 6.650474 5.095111 7.602195 7.334264 6.419197 8.945052 8.711166 9.416641 2.962186 3.007538 3.799177 2.613229 3.731728 4.341641 3.788734 0.000000 7.201757 11.406987 3.908491 5.332172 5.933022 6.669788 2.174361 3.460020 2.738830 2.744009 1.094059 4.739961 5.610111 6.978710 5.846058 7.692630 7.856320 6.659006 9.035713 9.174364 9.683873 3.615995 2.449596 3.716226 3.160754 2.497349 3.742982 3.125980 1.769336 0.000000 6.307691 10.687878 3.295856 5.098414 5.920404 6.813848 2.189609 2.722090 3.473902 2.759055 1.095165 4.101318 4.705914 6.153238 5.749619 6.847402 7.118211 6.838366 8.234892 8.460506 8.934543 2.363833 3.696421 4.343273 3.809757 3.061416 3.783742 2.580173 1.771952 1.769471 0.000000 2.817813 6.571596 3.732194 3.368772 4.019063 5.517946 3.710115 2.647399 4.867279 3.544427 4.606072 2.063485 1.084943 2.178679 4.482895 2.794304 3.358903 5.220600 4.145327 4.544318 4.838612 2.216815 5.715161 4.827942 5.322991 4.602276 3.417023 3.080530 5.130286 5.470308 4.303932 0.000000 6.378860 8.925071 0.965351 3.324589 4.674702 4.651062 3.255189 1.967015 3.853443 4.463224 3.640844 2.660691 3.467440 4.669291 3.343137 5.915460 4.941539 5.244878 7.099091 6.292538 7.236691 2.238977 4.824330 4.247618 3.485235 5.354621 4.756722 4.594792 3.291869 4.694065 3.800698 3.621426 0.000000 6.870880 8.072548 2.530476 2.134685 3.242608 2.152435 4.029122 3.178520 3.678721 5.086022 5.046555 2.848249 3.911286 4.543186 1.076710 5.911152 4.229016 3.161500 6.806472 5.382770 6.559663 4.083314 4.711055 3.448346 3.198066 5.895723 4.884943 5.648296 4.796513 5.847093 5.633150 4.703467 2.701714 0.000000 4.895887 4.864384 4.543879 2.663650 3.110083 3.525587 5.491240 4.296290 5.742918 5.783925 6.764431 2.940530 2.718082 2.149006 2.973874 3.376309 1.082876 3.536810 3.869256 2.133898 3.370666 4.710943 6.784399 5.213446 5.818147 6.797358 5.197219 5.946874 6.923996 7.639839 6.952617 3.635946 4.308373 3.329601 0.000000 6.612385 6.780425 5.850937 3.139884 2.098401 2.156593 5.561020 5.481097 4.805413 5.617632 7.039736 4.460237 5.061668 4.860812 3.146366 5.605722 4.509215 1.079534 5.999185 4.973516 5.694837 6.407087 5.403760 3.746504 5.079253 6.104986 4.742678 6.399883 7.324675 7.410935 7.722559 6.089794 6.321235 4.174502 4.308931 0.000000 2.827994 2.865565 8.135430 6.105974 5.665318 7.459875 7.807981 7.088533 8.489171 7.046486 9.040325 5.799954 4.659510 3.425863 7.169666 2.154062 3.868040 6.572593 1.081580 3.408700 2.156478 7.001488 9.222010 7.892472 9.122920 7.837552 6.264880 6.736719 9.711341 9.668209 8.865073 4.862095 8.040094 7.843697 4.950833 6.796660 0.000000 5.621193 2.876033 7.003555 4.795938 4.655044 5.106178 7.737609 6.654319 7.920375 7.755203 9.089733 5.201037 4.659386 3.420469 5.066017 3.857296 2.150492 4.827848 3.406260 1.082360 2.155146 6.994259 8.893907 7.216370 8.083882 8.710749 6.978325 7.865926 9.335122 9.906408 9.241460 5.461595 6.750315 5.554185 2.462148 5.135479 4.302597 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:-1.5447,-2.9497,-.4716;-5.6011,.6093,-.1008;3.3143,.4362,1.8287;1.1582,1.2406,-.0314;.5541,1.3735,-1.251;1.2742,3.3786,-.5009;3.6206,-.7788,-.2564;2.6757,-.5065,.9497;4.0545,.5094,-.9795;2.9068,-1.7141,-1.2467;4.8734,-1.4868,.2948;1.2761,-.036,.6041;.1938,-.789,.8333;-1.2116,-.4342,.5852;1.581,2.4525,.3923;-2.1095,-1.3529,.0229;-1.728,.8219,.9405;.6528,2.6675,-1.4847;-3.4497,-1.0516,-.1955;-3.0609,1.1531,.7406;-3.9072,.2081,.1689;2.553,-1.4598,1.4736;4.8136,.2638,-1.7285;3.2269,.99,-1.5037;4.4914,1.2302,-.2851;3.5937,-1.997,-2.0498;2.037,-1.2346,-1.7029;2.5681,-2.6326,-.7563;5.4128,-.8502,1.0001;5.554,-1.7369,-.5245;4.6089,-2.4176,.8076;.3732,-1.7824,1.231;2.8747,.3941,2.6871;2.0917,2.5948,1.3295;-1.0694,1.551,1.3957;.2697,3.1124,-2.3906;-4.1134,-1.7792,-.6425;-3.4346,2.1276,1.0273; 0.4524349 0.1548413 0.1288938 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= 1.29D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.57D-07 NBFU= 577 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 -1742.02219440944 -1742.02219440947 -0.000000000030 -1742.02219441 2 1.736271204445e+03 -8.015885082753e+03 2.578637956936e+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= 4.18D-14 1.00D-09 XBig12= 2.99D+02 1.13D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.18D-14 1.00D-09 XBig12= 5.16D+01 8.82D-01. 114 vectors produced by pass 2 Test12= 4.18D-14 1.00D-09 XBig12= 4.66D-01 7.46D-02. 114 vectors produced by pass 3 Test12= 4.18D-14 1.00D-09 XBig12= 2.32D-03 3.39D-03. 114 vectors produced by pass 4 Test12= 4.18D-14 1.00D-09 XBig12= 7.44D-06 2.80D-04. 102 vectors produced by pass 5 Test12= 4.18D-14 1.00D-09 XBig12= 1.62D-08 1.18D-05. 48 vectors produced by pass 6 Test12= 4.18D-14 1.00D-09 XBig12= 2.79D-11 3.63D-07. 3 vectors produced by pass 7 Test12= 4.18D-14 1.00D-09 XBig12= 3.66D-14 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 1.27D-14 Solved reduced A of dimension 723 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 311.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.281 -1.457 322.685 21.311 10.325 236.406 394.118 0.991 370.361 29.875 17.517 273.743 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT124896.500S Wed Jul 7 10:08:12 2021 -101.56549 -101.56432 -19.13389 -14.41151 -14.34808 -14.31713 -10.25477 -10.25226 -10.24547 -10.23591 -10.23461 -10.22669 -10.21273 -10.20211 -10.19938 -10.19726 -10.19523 -10.18590 -10.15085 -10.15003 -10.14820 -9.48017 -9.47886 -7.24468 -7.24340 -7.23511 -7.23463 -7.23377 -7.23336 -1.09187 -1.03529 -0.92435 -0.91645 -0.88404 -0.86088 -0.84022 -0.82074 -0.80031 -0.76230 -0.74792 -0.68480 -0.68104 -0.68082 -0.66049 -0.63363 -0.63337 -0.61062 -0.58398 -0.55907 -0.53303 -0.52035 -0.51238 -0.50149 -0.49233 -0.47623 -0.46602 -0.46033 -0.45039 -0.44592 -0.43919 -0.43399 -0.42199 -0.42025 -0.41696 -0.39229 -0.38579 -0.38264 -0.37631 -0.37240 -0.37172 -0.36010 -0.34876 -0.34209 -0.33141 -0.33065 -0.32604 -0.32534 -0.32190 -0.32014 -0.30181 -0.29280 -0.29085 -0.27609 -0.26874 -0.24456 -0.06054 -0.03652 -0.01865 -0.01120 -0.00015 0.00743 0.01009 0.01564 0.02014 0.02307 0.02697 0.03420 0.03581 0.04147 0.04223 0.04535 0.04881 0.05820 0.05908 0.06106 0.06667 0.07212 0.07477 0.07590 0.07837 0.08384 0.08971 0.09347 0.09572 0.10332 0.10398 0.10543 0.10813 0.11203 0.11577 0.11789 0.12047 0.12682 0.13017 0.13172 0.13496 0.13797 0.14478 0.14753 0.15032 0.15412 0.15560 0.15742 0.15864 0.16188 0.16517 0.17246 0.17635 0.17732 0.18130 0.18788 0.18864 0.18959 0.19229 0.19474 0.19624 0.20152 0.20386 0.20925 0.21150 0.21317 0.21385 0.21776 0.21840 0.22367 0.22607 0.22707 0.23209 0.23283 0.23750 0.23950 0.24461 0.24626 0.24794 0.25463 0.25723 0.25930 0.26213 0.26525 0.26750 0.26893 0.27221 0.27447 0.27791 0.27944 0.28187 0.28551 0.29079 0.29568 0.29793 0.30389 0.30703 0.30836 0.30988 0.31190 0.31558 0.32214 0.32873 0.33560 0.34230 0.34417 0.35035 0.35316 0.35942 0.36302 0.36820 0.37183 0.37816 0.38465 0.39071 0.39987 0.40987 0.41562 0.42584 0.42692 0.43509 0.44553 0.45019 0.45561 0.45792 0.46153 0.46778 0.46995 0.48551 0.49093 0.49451 0.50027 0.50861 0.51559 0.52041 0.53541 0.54093 0.54988 0.55342 0.55864 0.56499 0.56803 0.57707 0.58765 0.59251 0.59609 0.60513 0.60736 0.61500 0.61548 0.62262 0.62831 0.63271 0.64604 0.65198 0.65451 0.65575 0.66356 0.66869 0.67355 0.67701 0.68671 0.69321 0.69473 0.69944 0.70293 0.71159 0.71732 0.71901 0.72807 0.73490 0.73736 0.73991 0.74391 0.74613 0.75219 0.75881 0.77079 0.78183 0.78844 0.78937 0.79775 0.80543 0.81342 0.82012 0.82902 0.84268 0.84550 0.84960 0.85304 0.85589 0.86052 0.86437 0.87160 0.87659 0.88002 0.89194 0.89737 0.89786 0.90649 0.92022 0.92340 0.92716 0.93209 0.94071 0.95650 0.96281 0.96624 0.96983 0.98059 0.98457 0.99577 1.00564 1.01343 1.01785 1.03477 1.04091 1.05397 1.05936 1.06969 1.07384 1.07969 1.10219 1.10938 1.12068 1.12316 1.14815 1.15015 1.16048 1.17226 1.17909 1.19193 1.20404 1.21806 1.22000 1.23664 1.23918 1.24914 1.25818 1.26485 1.27210 1.29249 1.30679 1.31864 1.32563 1.33149 1.36292 1.36724 1.37437 1.39504 1.42134 1.43507 1.45393 1.46081 1.47153 1.48042 1.49956 1.50916 1.50987 1.51636 1.52444 1.53232 1.53918 1.55389 1.55538 1.56710 1.57113 1.57330 1.58596 1.59079 1.59777 1.60619 1.61559 1.62287 1.63857 1.64706 1.66256 1.66954 1.67289 1.68014 1.68923 1.69448 1.70327 1.70697 1.71704 1.73330 1.74313 1.75059 1.76299 1.76803 1.78322 1.79226 1.79708 1.80389 1.81384 1.81612 1.83087 1.83607 1.84567 1.86586 1.87120 1.87718 1.88078 1.88984 1.89996 1.91559 1.92585 1.93391 1.95130 1.95854 1.98499 1.98949 1.99142 2.01513 2.02333 2.02785 2.04028 2.05128 2.06215 2.06552 2.07119 2.09340 2.11188 2.11828 2.12637 2.14078 2.15765 2.17756 2.18483 2.20171 2.21400 2.22420 2.25258 2.25397 2.27322 2.27818 2.29386 2.30704 2.31308 2.32347 2.33876 2.34856 2.37230 2.37606 2.38757 2.41293 2.41857 2.43627 2.45563 2.46178 2.47569 2.48391 2.48508 2.49870 2.51086 2.52764 2.53846 2.54422 2.55028 2.55482 2.56000 2.56112 2.56936 2.58406 2.59758 2.60898 2.61145 2.62876 2.63621 2.64928 2.65290 2.67078 2.67894 2.68528 2.69623 2.71460 2.72409 2.73994 2.74850 2.75120 2.76341 2.77428 2.78026 2.78688 2.79825 2.80709 2.81063 2.82449 2.83455 2.84979 2.85460 2.86759 2.87091 2.89739 2.90729 2.91978 2.93495 2.94253 2.94775 2.96374 2.98964 2.99917 3.03011 3.05658 3.07840 3.08893 3.09023 3.11529 3.12897 3.15357 3.16168 3.16699 3.17397 3.18952 3.21263 3.23067 3.24680 3.29425 3.30017 3.33553 3.34357 3.35312 3.39806 3.46124 3.53746 3.56204 3.56898 3.62763 3.64365 3.66716 3.70463 3.75143 3.78890 3.79216 3.80445 3.81280 3.83329 3.83397 3.84779 3.85386 3.87569 3.91773 3.94520 3.96586 4.02879 4.05565 4.06916 4.13110 4.17261 4.19129 4.28205 4.30738 4.31215 4.42207 4.48510 4.67613 4.82002 4.82745 5.15461 5.17911 5.43619 5.44953 5.66382 9.76845 9.80507 23.49782 23.74027 23.80858 23.82986 23.87464 23.93828 23.94712 23.96719 23.98388 24.00161 24.01106 24.01514 24.06933 24.14972 24.23117 25.82758 25.88542 26.10904 26.26721 26.58124 26.69670 35.52500 35.54058 35.69865 49.95066 215.75939 215.80320 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 0.423057 0.387095 -0.308180 0.234590 -0.175041 -0.204158 0.564841 -0.063729 -0.592047 -0.562905 -0.600329 -0.803332 -0.919231 1.019876 -0.018643 -0.120500 -0.527622 -0.100410 -0.635492 -0.685620 0.656872 0.171596 0.157061 0.152860 0.170253 0.159056 0.158125 0.156296 0.158361 0.153463 0.146978 0.199349 0.309516 0.198662 0.183703 0.176527 0.196677 0.182424 -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 0.423057 0.387095 0.001336 0.234590 -0.175041 -0.204158 0.564841 0.107867 -0.111873 -0.089427 -0.141526 -0.803332 -0.719882 1.019876 0.180018 -0.120500 -0.343919 0.076117 -0.438815 -0.503196 0.656872 -0.00000 4.37328254e-01 -9.71071845e-01 1.52037280e+00 3.76280806e+02 -1.45713394e+00 3.22684740e+02 2.13114724e+01 1.03252741e+01 2.36406393e+02 -12.5592 -3.9077 -0.0023 -0.0008 -0.0007 9.3902 27.5338 35.5988 41.3990 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 26.6010 35.5052 41.3235 55.5685 75.3791 92.4668 108.2152 123.0163 170.8687 173.7019 188.0141 224.3166 232.8009 237.8856 255.6931 276.0128 286.3788 301.0246 314.9123 329.7932 365.9295 373.3167 380.9217 399.5296 406.7533 432.9747 442.0718 460.8062 489.0955 553.1989 572.5110 619.3134 638.2815 663.9302 683.1050 688.1543 722.9129 730.5693 783.1033 786.5560 838.1971 859.0348 884.8857 886.7623 894.2939 904.2380 924.6665 944.8310 949.7384 954.5642 972.2958 987.7731 1006.2038 1015.3916 1043.5236 1060.0598 1065.1448 1098.6392 1115.7250 1151.2224 1177.1652 1190.5808 1222.8750 1230.8732 1236.6077 1244.2953 1252.2646 1290.7007 1296.8286 1302.2762 1311.6126 1337.8768 1372.5561 1388.7263 1399.6175 1403.5661 1411.2049 1425.3309 1429.9964 1449.7722 1477.5831 1481.3095 1483.5281 1498.1312 1500.1997 1501.5994 1512.7210 1531.3881 1585.5197 1621.3486 1710.9769 3016.1674 3020.0040 3032.0559 3037.4759 3077.0051 3081.4153 3089.9941 3093.4144 3098.6507 3116.8183 3168.0215 3196.2929 3210.3196 3214.3987 3247.5594 3282.5293 3802.7047 7.7747 5.8430 6.9020 3.7034 4.5178 4.4777 6.5227 5.7588 8.0498 5.8531 5.9819 9.0074 1.1753 4.5980 1.7970 3.1377 1.3827 2.1226 2.8779 2.3407 4.7453 1.7996 1.3656 9.2507 2.3531 4.3351 3.8541 3.7983 4.1006 3.3520 4.1673 5.0388 4.5511 5.5772 3.5741 5.2571 3.9792 6.9618 4.3852 3.7338 1.4486 4.0817 1.4765 1.4182 1.7817 1.4205 2.0104 1.7103 1.6735 6.1709 1.2050 1.3429 4.7884 3.7172 1.5216 2.8229 2.3419 3.2520 2.8228 2.2585 1.4423 1.4547 1.5982 2.0752 2.5401 2.5932 2.4117 2.9670 2.2294 2.2457 2.2489 1.8139 3.8247 1.3787 1.2309 1.2286 2.9023 2.0127 1.2972 2.0605 1.0474 1.0447 1.0451 1.0696 1.6406 1.3323 1.0602 4.0106 7.0505 6.2883 8.0105 1.0363 1.0372 1.0476 1.0762 1.1018 1.1009 1.0984 1.1013 1.1006 1.1016 1.0888 1.0889 1.0957 1.0936 1.0973 1.1004 1.0670 0.0032 0.0043 0.0069 0.0067 0.0151 0.0226 0.0450 0.0513 0.1385 0.1041 0.1246 0.2670 0.0375 0.1533 0.0692 0.1408 0.0668 0.1133 0.1682 0.1500 0.3744 0.1478 0.1167 0.8700 0.2294 0.4788 0.4438 0.4752 0.5779 0.6044 0.8048 1.1387 1.0924 1.4485 0.9826 1.4668 1.2252 2.1892 1.5844 1.3610 0.5996 1.7746 0.6812 0.6571 0.8396 0.6843 1.0127 0.8995 0.8894 3.3129 0.6712 0.7720 2.8564 2.2580 0.9762 1.8690 1.5654 2.3127 2.0704 1.7635 1.1775 1.2149 1.4082 1.8524 2.2886 2.3655 2.2283 2.9122 2.2090 2.2439 2.2794 1.9129 4.2453 1.5666 1.4207 1.4260 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16 0.678 1.718 1.558 17 0.684 1.699 1.495 18 0.693 1.672 1.411 19 0.702 1.645 1.336 20 0.713 1.616 1.261 21 0.739 1.542 1.097 22 0.745 1.527 1.066 23 0.751 1.511 1.036 24 0.766 1.471 0.964 25 0.772 1.456 0.938 26 0.794 1.398 0.849 27 0.802 1.378 0.820 28 0.819 1.337 0.764 29 0.845 1.274 0.686 30 0.909 1.133 0.538 31 0.929 1.091 0.499 32 0.979 0.991 0.418 0.911967e+23 22.959979 52.867306 0.433431e+08 7.636920 17.584658 0.100000e+01 0.000000 0.000000 0.230372e+09 8.362429 19.255204 0.913336e+07 6.960631 16.027444 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.1116 -2.4682 3.8644 4.7182 -149.9697 -149.5246 -132.1151 -8.9512 2.9688 1.9114 -6.0999 -5.6548 11.7547 -8.9512 2.9688 1.9114 16.0259 -61.3895 21.6000 -26.9569 -29.0374 -9.6910 16.0557 13.5437 10.7383 -0.8472 -8330.3983 -2717.8773 -697.1357 9.4287 -17.3539 -130.4977 26.0560 92.5196 -8.1527 -1729.4868 -1442.4144 -477.5918 50.4061 39.3775 0.7310 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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 -1742.0221944 9.383E-10 5.209E-6 0.2992682 0.3195299 -1741.7026645 -1741.7017203 -1741.7728427 -4.3417655,-3.6735716,8.0153371,6.2485975,-3.4143187,3.0808611 C01 [X(C15H17Cl2N3O1)] 0.4926128 0.7905931 -1.6056354 -0.2064646 -0.2510685 -0.031565 -0.234713 -0.9626466 -0.1525656 -0.0355921 -0.1795088 -0.1050683 -1.187824 -0.2021662 0.1162976 -0.2354717 -0.1795278 0.0098185 0.1595681 0.015829 -0.1042137 -1.0279251 0.0253359 0.2593334 0.1235981 -0.8653403 -0.3049331 0.4857478 -0.34104 -0.873485 -0.2561819 -0.222695 0.0949956 0.0712828 -0.7597037 0.4376718 -0.0505278 0.5181294 -0.2275908 -0.4902614 0.3713768 -0.1018816 0.1515885 -0.5986125 -0.080413 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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:-1.4568,2.9919,.0438;-5.5026,-.5968,-.0584;3.476,-.6236,-1.6768;1.2539,-1.2141,.1857;.6066,-1.2071,1.3903;1.3499,-3.2835,.9023;3.7097,.8243,.2639;2.8079,.4123,-.9356;4.1157,-.3708,1.1456;2.9625,1.8656,1.1139;4.9824,1.4674,-.3203;1.3962,-.0188,-.5881;.3239,.6999,-.9408;-1.09,.3723,-.7035;1.6897,-2.4656,-.0802;-2.006,1.3473,-.2831;-1.5953,-.9178,-.9299;.695,-2.4653,1.7749;-3.3535,1.0696,-.0792;-2.9349,-1.2272,-.7407;-3.7996,-.2249,-.312;2.7053,1.2987,-1.5699;4.848,-.0386,1.8878;3.2693,-.7901,1.692;4.576,-1.1657,.5549;3.6207,2.2409,1.9029;2.0763,1.4396,1.5911;2.6427,2.7206,.5092;5.5456,.7552,-.9279;5.6337,1.812,.4884;4.7377,2.3322,-.9461;.5188,1.6413,-1.4437;3.0673,-.6819,-2.5494;2.2332,-2.7135,-.976;-.9219,-1.6927,-1.2743;.2791,-2.8039,2.7118;-4.0317,1.8421,.2571;-3.2996,-2.2293,-.9262; 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/CONF37 #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 CONF37 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 1959.0073740383 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 -0.0487945185 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.409077 0.000000 6.353403 9.123363 0.000000 5.005892 6.789042 2.958945 0.000000 4.868569 6.308230 4.240418 1.367527 0.000000 6.927881 7.422850 4.271601 2.192018 2.258718 0.000000 5.607097 9.326840 2.432624 3.192538 3.876178 4.780155 0.000000 5.079552 8.417449 1.438391 2.513492 3.588636 4.377487 1.556153 0.000000 6.601110 9.695993 2.904993 3.134066 3.615655 4.023921 1.539667 2.579658 0.000000 4.684423 8.893559 3.774630 3.642156 3.881774 5.399777 1.537826 2.517144 2.516413 0.000000 6.627246 10.689480 2.912325 4.620396 5.406169 6.104069 1.540967 2.493965 2.505761 2.509079 0.000000 4.195692 6.943238 2.424186 1.430963 2.439165 3.589028 2.605556 1.516463 3.244213 2.983420 3.891167 0.000000 3.064986 6.033973 3.496993 2.407758 3.025043 4.507430 3.595859 2.500618 4.458354 3.541556 4.761873 1.338209 0.000000 2.748782 4.563580 4.773655 2.966706 3.123671 4.679381 4.917070 3.905091 5.574128 4.685708 6.182277 2.519470 1.470691 0.000000 6.300819 7.431169 3.022024 1.351580 2.217927 1.322781 3.875846 3.203802 3.431605 4.669540 5.134911 2.516053 3.553318 4.021040 0.000000 1.764472 4.007033 5.989952 4.172242 4.018861 5.840515 5.765572 4.947134 6.516763 5.187107 6.989541 3.678923 2.506068 1.402310 5.313889 0.000000 4.031508 4.016184 5.134440 3.074112 3.211747 4.198554 5.709882 4.599754 6.100973 5.718143 7.023275 3.142295 2.510042 1.403809 3.729452 2.391128 0.000000 6.116253 6.727716 4.800017 2.098442 1.318624 1.363705 4.711003 4.482432 4.060098 4.933097 6.183684 3.472842 4.187050 4.169024 2.104967 5.105561 3.867283 0.000000 2.703379 2.719516 7.215389 5.149154 4.798504 6.483441 7.075796 6.255337 7.704810 6.476822 8.348904 4.899355 3.795101 2.449375 6.158849 1.390874 2.786480 5.685382 0.000000 4.538896 2.730588 6.506955 4.290033 4.133255 5.028668 7.026281 5.975497 7.348619 6.912594 8.373842 4.499124 3.791284 2.441988 4.832881 2.774957 1.387851 4.586593 2.426516 0.000000 3.995445 1.761504 7.413236 5.173401 4.824666 6.111233 7.604079 6.667437 8.049702 7.220059 8.943573 5.207228 4.272494 2.802088 5.933526 2.385312 2.391805 5.438359 1.388841 1.391412 0.000000 4.774404 8.558524 2.073791 3.391600 4.409842 5.380042 2.143960 1.094768 3.485698 2.755031 2.602876 2.100872 2.534845 4.001717 4.173744 4.884174 4.880341 5.421900 6.243775 6.235404 6.798384 0.000000 7.234309 10.546805 3.864120 4.146922 4.427497 4.872073 2.162766 3.512374 1.094374 2.789273 2.676128 4.247992 5.386473 6.491882 4.442805 7.321980 7.087224 4.811439 8.506637 8.300359 8.925000 4.281965 0.000000 6.273422 8.946894 3.379233 2.551551 2.711951 3.244113 2.199935 2.926193 1.091226 2.735113 3.475645 3.049876 4.222168 5.108134 2.905674 6.024770 5.527593 3.072523 7.103302 6.678368 7.369148 3.914181 1.759439 0.000000 7.344521 10.113253 2.546398 3.342886 4.056557 3.874629 2.189870 2.799564 1.092119 3.479186 2.804320 3.568271 4.878275 6.004393 3.228538 7.095079 6.352205 4.270802 8.262922 7.622049 8.472725 3.753287 1.766733 1.772484 0.000000 5.459080 9.753704 4.587013 4.526352 4.608341 6.056096 2.168122 3.472900 2.763980 1.093933 2.719361 4.032333 4.618480 5.698824 5.460078 6.102241 6.723734 5.543053 7.344475 7.873550 8.126973 3.712940 2.588915 3.058584 3.786142 0.000000 4.157696 8.019174 4.110351 3.113427 3.034035 4.827939 2.192667 2.823890 2.763173 1.092941 3.478434 2.708872 3.166751 4.053375 4.265291 4.492892 5.039099 4.146113 5.692949 6.136837 6.396746 3.226024 3.155240 2.530763 3.756307 1.767688 0.000000 4.134801 8.813305 4.081267 4.185158 4.511038 6.154236 2.189583 2.728123 3.483016 1.094972 2.780749 3.203478 3.400401 4.573732 5.305842 4.911685 5.767973 5.682422 6.247210 6.946776 7.131233 2.519594 3.791694 3.757187 4.340859 1.768887 1.769853 0.000000 7.414926 11.164567 2.597189 4.851531 5.798186 6.104457 2.189960 2.759061 2.759010 3.474824 1.092500 4.234641 5.221992 6.650474 5.095111 7.602195 7.334264 6.419197 8.945052 8.711166 9.416641 2.962186 3.007538 3.799177 2.613229 3.731728 4.341641 3.788734 0.000000 7.201757 11.406987 3.908491 5.332172 5.933022 6.669788 2.174361 3.460020 2.738830 2.744009 1.094059 4.739961 5.610111 6.978710 5.846058 7.692630 7.856320 6.659006 9.035713 9.174364 9.683873 3.615995 2.449596 3.716226 3.160754 2.497349 3.742982 3.125980 1.769336 0.000000 6.307691 10.687878 3.295856 5.098414 5.920404 6.813848 2.189609 2.722090 3.473902 2.759055 1.095165 4.101318 4.705914 6.153238 5.749619 6.847402 7.118211 6.838366 8.234892 8.460506 8.934543 2.363833 3.696421 4.343273 3.809757 3.061416 3.783742 2.580173 1.771952 1.769471 0.000000 2.817813 6.571596 3.732194 3.368772 4.019063 5.517946 3.710115 2.647399 4.867279 3.544427 4.606072 2.063485 1.084943 2.178679 4.482895 2.794304 3.358903 5.220600 4.145327 4.544318 4.838612 2.216815 5.715161 4.827942 5.322991 4.602276 3.417023 3.080530 5.130286 5.470308 4.303932 0.000000 6.378860 8.925071 0.965351 3.324589 4.674702 4.651062 3.255189 1.967015 3.853443 4.463224 3.640844 2.660691 3.467440 4.669291 3.343137 5.915460 4.941539 5.244878 7.099091 6.292538 7.236691 2.238977 4.824330 4.247618 3.485235 5.354621 4.756722 4.594792 3.291869 4.694065 3.800698 3.621426 0.000000 6.870880 8.072548 2.530476 2.134685 3.242608 2.152435 4.029122 3.178520 3.678721 5.086022 5.046555 2.848249 3.911286 4.543186 1.076710 5.911152 4.229016 3.161500 6.806472 5.382770 6.559663 4.083314 4.711055 3.448346 3.198066 5.895723 4.884943 5.648296 4.796513 5.847093 5.633150 4.703467 2.701714 0.000000 4.895887 4.864384 4.543879 2.663650 3.110083 3.525587 5.491240 4.296290 5.742918 5.783925 6.764431 2.940530 2.718082 2.149006 2.973874 3.376309 1.082876 3.536810 3.869256 2.133898 3.370666 4.710943 6.784399 5.213446 5.818147 6.797358 5.197219 5.946874 6.923996 7.639839 6.952617 3.635946 4.308373 3.329601 0.000000 6.612385 6.780425 5.850937 3.139884 2.098401 2.156593 5.561020 5.481097 4.805413 5.617632 7.039736 4.460237 5.061668 4.860812 3.146366 5.605722 4.509215 1.079534 5.999185 4.973516 5.694837 6.407087 5.403760 3.746504 5.079253 6.104986 4.742678 6.399883 7.324675 7.410935 7.722559 6.089794 6.321235 4.174502 4.308931 0.000000 2.827994 2.865565 8.135430 6.105974 5.665318 7.459875 7.807981 7.088533 8.489171 7.046486 9.040325 5.799954 4.659510 3.425863 7.169666 2.154062 3.868040 6.572593 1.081580 3.408700 2.156478 7.001488 9.222010 7.892472 9.122920 7.837552 6.264880 6.736719 9.711341 9.668209 8.865073 4.862095 8.040094 7.843697 4.950833 6.796660 0.000000 5.621193 2.876033 7.003555 4.795938 4.655044 5.106178 7.737609 6.654319 7.920375 7.755203 9.089733 5.201037 4.659386 3.420469 5.066017 3.857296 2.150492 4.827848 3.406260 1.082360 2.155146 6.994259 8.893907 7.216370 8.083882 8.710749 6.978325 7.865926 9.335122 9.906408 9.241460 5.461595 6.750315 5.554185 2.462148 5.135479 4.302597 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:-1.5447,-2.9497,-.4716;-5.6011,.6093,-.1008;3.3143,.4362,1.8287;1.1582,1.2406,-.0314;.5541,1.3735,-1.251;1.2742,3.3786,-.5009;3.6206,-.7788,-.2564;2.6757,-.5065,.9497;4.0545,.5094,-.9795;2.9068,-1.7141,-1.2467;4.8734,-1.4868,.2948;1.2761,-.036,.6041;.1938,-.789,.8333;-1.2116,-.4342,.5852;1.581,2.4525,.3923;-2.1095,-1.3529,.0229;-1.728,.8219,.9405;.6528,2.6675,-1.4847;-3.4497,-1.0516,-.1955;-3.0609,1.1531,.7406;-3.9072,.2081,.1689;2.553,-1.4598,1.4736;4.8136,.2638,-1.7285;3.2269,.99,-1.5037;4.4914,1.2302,-.2851;3.5937,-1.997,-2.0498;2.037,-1.2346,-1.7029;2.5681,-2.6326,-.7563;5.4128,-.8502,1.0001;5.554,-1.7369,-.5245;4.6089,-2.4176,.8076;.3732,-1.7824,1.231;2.8747,.3941,2.6871;2.0917,2.5948,1.3295;-1.0694,1.551,1.3957;.2697,3.1124,-2.3906;-4.1134,-1.7792,-.6425;-3.4346,2.1276,1.0273; 0.4524349 0.1548413 0.1288938 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= 1.29D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.57D-07 NBFU= 577 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 -1742.02219440944 -1742.02219440936 0.000000000086 -1742.02219441 2 1.736271204430e+03 -8.015885082484e+03 2.578637956682e+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. PT1880.200S Wed Jul 7 10:10:17 2021 -101.56549 -101.56432 -19.13389 -14.41151 -14.34808 -14.31713 -10.25477 -10.25226 -10.24547 -10.23591 -10.23461 -10.22669 -10.21273 -10.20211 -10.19938 -10.19726 -10.19523 -10.18590 -10.15085 -10.15003 -10.14820 -9.48017 -9.47886 -7.24468 -7.24340 -7.23511 -7.23463 -7.23377 -7.23336 -1.09187 -1.03529 -0.92435 -0.91645 -0.88404 -0.86088 -0.84022 -0.82074 -0.80031 -0.76230 -0.74792 -0.68480 -0.68104 -0.68082 -0.66049 -0.63363 -0.63337 -0.61062 -0.58398 -0.55907 -0.53303 -0.52035 -0.51238 -0.50149 -0.49233 -0.47623 -0.46602 -0.46033 -0.45039 -0.44592 -0.43919 -0.43399 -0.42199 -0.42025 -0.41696 -0.39229 -0.38579 -0.38264 -0.37631 -0.37240 -0.37172 -0.36010 -0.34876 -0.34209 -0.33141 -0.33065 -0.32604 -0.32534 -0.32190 -0.32014 -0.30181 -0.29280 -0.29085 -0.27609 -0.26874 -0.24456 -0.06054 -0.03652 -0.01865 -0.01120 -0.00015 0.00743 0.01009 0.01564 0.02014 0.02307 0.02697 0.03420 0.03581 0.04147 0.04223 0.04535 0.04881 0.05820 0.05908 0.06106 0.06667 0.07212 0.07477 0.07590 0.07837 0.08384 0.08971 0.09347 0.09572 0.10332 0.10398 0.10543 0.10813 0.11203 0.11577 0.11789 0.12047 0.12682 0.13017 0.13172 0.13496 0.13797 0.14478 0.14753 0.15032 0.15412 0.15560 0.15742 0.15864 0.16188 0.16517 0.17246 0.17635 0.17732 0.18130 0.18788 0.18864 0.18959 0.19229 0.19474 0.19624 0.20152 0.20386 0.20925 0.21150 0.21317 0.21385 0.21776 0.21840 0.22367 0.22607 0.22707 0.23209 0.23283 0.23750 0.23950 0.24461 0.24626 0.24794 0.25463 0.25723 0.25930 0.26213 0.26525 0.26750 0.26893 0.27221 0.27447 0.27791 0.27944 0.28187 0.28551 0.29079 0.29568 0.29793 0.30389 0.30703 0.30836 0.30988 0.31190 0.31558 0.32214 0.32873 0.33560 0.34230 0.34417 0.35035 0.35316 0.35942 0.36302 0.36820 0.37183 0.37816 0.38465 0.39071 0.39987 0.40987 0.41562 0.42584 0.42692 0.43509 0.44553 0.45019 0.45561 0.45792 0.46153 0.46778 0.46995 0.48551 0.49093 0.49451 0.50027 0.50861 0.51559 0.52041 0.53541 0.54093 0.54988 0.55342 0.55864 0.56499 0.56803 0.57707 0.58765 0.59251 0.59609 0.60513 0.60736 0.61500 0.61548 0.62262 0.62831 0.63271 0.64604 0.65198 0.65451 0.65575 0.66356 0.66869 0.67355 0.67701 0.68671 0.69321 0.69473 0.69944 0.70293 0.71159 0.71732 0.71901 0.72807 0.73490 0.73736 0.73991 0.74391 0.74613 0.75219 0.75881 0.77079 0.78183 0.78844 0.78937 0.79775 0.80543 0.81342 0.82012 0.82902 0.84268 0.84550 0.84960 0.85304 0.85589 0.86052 0.86437 0.87160 0.87659 0.88002 0.89194 0.89737 0.89786 0.90649 0.92022 0.92340 0.92716 0.93209 0.94071 0.95650 0.96281 0.96624 0.96983 0.98059 0.98457 0.99577 1.00564 1.01343 1.01785 1.03477 1.04091 1.05397 1.05936 1.06969 1.07384 1.07969 1.10219 1.10938 1.12068 1.12316 1.14815 1.15015 1.16048 1.17226 1.17909 1.19193 1.20404 1.21806 1.22000 1.23664 1.23918 1.24914 1.25818 1.26485 1.27210 1.29249 1.30679 1.31864 1.32563 1.33149 1.36292 1.36724 1.37437 1.39504 1.42134 1.43507 1.45393 1.46081 1.47153 1.48042 1.49956 1.50916 1.50987 1.51636 1.52444 1.53232 1.53918 1.55389 1.55538 1.56710 1.57113 1.57330 1.58596 1.59079 1.59777 1.60619 1.61559 1.62287 1.63857 1.64706 1.66256 1.66954 1.67289 1.68014 1.68923 1.69448 1.70327 1.70697 1.71704 1.73330 1.74313 1.75059 1.76299 1.76803 1.78322 1.79226 1.79708 1.80389 1.81384 1.81612 1.83087 1.83607 1.84567 1.86586 1.87120 1.87718 1.88078 1.88984 1.89996 1.91559 1.92585 1.93391 1.95130 1.95854 1.98499 1.98949 1.99142 2.01513 2.02333 2.02785 2.04028 2.05128 2.06215 2.06552 2.07119 2.09340 2.11188 2.11828 2.12637 2.14078 2.15765 2.17756 2.18483 2.20171 2.21400 2.22420 2.25258 2.25397 2.27322 2.27818 2.29386 2.30704 2.31308 2.32347 2.33876 2.34856 2.37230 2.37606 2.38757 2.41293 2.41857 2.43627 2.45563 2.46178 2.47569 2.48391 2.48508 2.49870 2.51086 2.52764 2.53846 2.54422 2.55028 2.55482 2.56000 2.56112 2.56936 2.58406 2.59758 2.60898 2.61145 2.62876 2.63621 2.64928 2.65290 2.67078 2.67894 2.68528 2.69623 2.71460 2.72409 2.73994 2.74850 2.75120 2.76341 2.77428 2.78026 2.78688 2.79825 2.80709 2.81063 2.82449 2.83455 2.84979 2.85460 2.86759 2.87091 2.89739 2.90729 2.91978 2.93495 2.94253 2.94775 2.96374 2.98964 2.99917 3.03011 3.05658 3.07840 3.08893 3.09023 3.11529 3.12897 3.15357 3.16168 3.16699 3.17397 3.18952 3.21263 3.23067 3.24680 3.29425 3.30017 3.33553 3.34357 3.35312 3.39806 3.46124 3.53746 3.56204 3.56898 3.62763 3.64365 3.66716 3.70463 3.75143 3.78890 3.79216 3.80445 3.81280 3.83329 3.83397 3.84779 3.85386 3.87569 3.91773 3.94520 3.96586 4.02879 4.05565 4.06916 4.13110 4.17261 4.19129 4.28205 4.30738 4.31215 4.42207 4.48510 4.67613 4.82002 4.82745 5.15461 5.17911 5.43619 5.44953 5.66382 9.76845 9.80507 23.49782 23.74027 23.80858 23.82986 23.87464 23.93828 23.94712 23.96719 23.98388 24.00161 24.01106 24.01514 24.06933 24.14972 24.23117 25.82758 25.88542 26.10904 26.26721 26.58124 26.69670 35.52500 35.54058 35.69865 49.95066 215.75939 215.80320 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 0.423057 0.387095 -0.308180 0.234590 -0.175041 -0.204158 0.564841 -0.063729 -0.592047 -0.562905 -0.600329 -0.803332 -0.919231 1.019876 -0.018643 -0.120500 -0.527622 -0.100410 -0.635492 -0.685620 0.656872 0.171596 0.157061 0.152860 0.170253 0.159056 0.158125 0.156296 0.158361 0.153463 0.146978 0.199349 0.309516 0.198662 0.183703 0.176527 0.196677 0.182424 -0.00000 1.1116 -2.4682 3.8644 4.7182 -149.9697 -149.5246 -132.1151 -8.9512 2.9688 1.9114 -6.0999 -5.6548 11.7547 -8.9512 2.9688 1.9114 16.0259 -61.3895 21.6000 -26.9569 -29.0374 -9.6910 16.0557 13.5437 10.7383 -0.8472 -8330.3983 -2717.8773 -697.1357 9.4287 -17.3539 -130.4977 26.0560 92.5196 -8.1527 -1729.4868 -1442.4144 -477.5918 50.4061 39.3775 0.7310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-07T00:00:00.000 0 Wavefunction diniconazole_Z CONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0221944 RMSD=1.913e-10 Dipole=0.4926129,0.7905931,-1.6056354 Quadrupole=-4.3417656,-3.6735716,8.0153372,6.2485975,-3.4143187,3.0808611 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.4568145737 2.9919421522 0.0438388449 0 -5.5026238578 -0.596803644 -0.0583564932 0 3.476000163 -0.6236463692 -1.6767974181 0 1.2538879073 -1.2141154313 0.185706451 0 0.6065980145 -1.2071380338 1.3903209756 0 1.3499440277 -3.2834576401 0.9023238347 0 3.7096734822 0.8243401374 0.2639217618 0 2.8079489748 0.4123250202 -0.935556178 0 4.1156770691 -0.3708156399 1.1455904208 0 2.9624764848 1.865578678 1.1138800873 0 4.9823955062 1.4673521884 -0.3202809025 0 1.3962109114 -0.0188365239 -0.5880560627 0 0.3239252744 0.6998830947 -0.9408275291 0 -1.0900377738 0.3722650521 -0.7035357054 0 1.6897008804 -2.4655644849 -0.0802066285 0 -2.0060157938 1.3472996948 -0.2831000695 0 -1.5952970577 -0.9177627141 -0.9298591451 0 0.6949527974 -2.4653403353 1.7748838961 0 -3.3535418648 1.0695630245 -0.079224016 0 -2.9349127295 -1.2272237845 -0.7406629596 0 -3.7996100313 -0.2249271602 -0.3120292868 0 2.7053460402 1.2986634198 -1.5699018449 0 4.8480170515 -0.0385642019 1.8878444222 0 3.2692533506 -0.7900783527 1.6919962747 0 4.5759756277 -1.1657350843 0.5548689306 0 3.6207352186 2.240916648 1.9028704981 0 2.0762764565 1.439580436 1.5910539979 0 2.6427485347 2.7205999274 0.5091683079 0 5.5456080316 0.7552295121 -0.927922874 0 5.6337080543 1.8120402254 0.4883892373 0 4.7376808815 2.3321690533 -0.9460542016 0 0.5188087859 1.6412933683 -1.4436867789 0 3.0673329213 -0.6818643809 -2.5494390465 0 2.2332300548 -2.7135431274 -0.9759672948 0 -0.9219468213 -1.6927196555 -1.2743318915 0 0.2791499017 -2.8039066635 2.7118336093 0 -4.0316869613 1.8421112823 0.2570849804 0 -3.2995781621 -2.2292618658 -0.9262473981 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:-1.4568,2.9919,.0438;-5.5026,-.5968,-.0584;3.476,-.6236,-1.6768;1.2539,-1.2141,.1857;.6066,-1.2071,1.3903;1.3499,-3.2835,.9023;3.7097,.8243,.2639;2.8079,.4123,-.9356;4.1157,-.3708,1.1456;2.9625,1.8656,1.1139;4.9824,1.4674,-.3203;1.3962,-.0188,-.5881;.3239,.6999,-.9408;-1.09,.3723,-.7035;1.6897,-2.4656,-.0802;-2.006,1.3473,-.2831;-1.5953,-.9178,-.9299;.695,-2.4653,1.7749;-3.3535,1.0696,-.0792;-2.9349,-1.2272,-.7407;-3.7996,-.2249,-.312;2.7053,1.2987,-1.5699;4.848,-.0386,1.8878;3.2693,-.7901,1.692;4.576,-1.1657,.5549;3.6207,2.2409,1.9029;2.0763,1.4396,1.5911;2.6427,2.7206,.5092;5.5456,.7552,-.9279;5.6337,1.812,.4884;4.7377,2.3322,-.9461;.5188,1.6413,-1.4437;3.0673,-.6819,-2.5494;2.2332,-2.7135,-.976;-.9219,-1.6927,-1.2743;.2792,-2.8039,2.7118;-4.0317,1.8421,.2571;-3.2996,-2.2293,-.9262; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/octanol/CONF37 #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 CONF37 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 1959.0073740383 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 -0.0487945185 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.409077 0.000000 6.353403 9.123363 0.000000 5.005892 6.789042 2.958945 0.000000 4.868569 6.308230 4.240418 1.367527 0.000000 6.927881 7.422850 4.271601 2.192018 2.258718 0.000000 5.607097 9.326840 2.432624 3.192538 3.876178 4.780155 0.000000 5.079552 8.417449 1.438391 2.513492 3.588636 4.377487 1.556153 0.000000 6.601110 9.695993 2.904993 3.134066 3.615655 4.023921 1.539667 2.579658 0.000000 4.684423 8.893559 3.774630 3.642156 3.881774 5.399777 1.537826 2.517144 2.516413 0.000000 6.627246 10.689480 2.912325 4.620396 5.406169 6.104069 1.540967 2.493965 2.505761 2.509079 0.000000 4.195692 6.943238 2.424186 1.430963 2.439165 3.589028 2.605556 1.516463 3.244213 2.983420 3.891167 0.000000 3.064986 6.033973 3.496993 2.407758 3.025043 4.507430 3.595859 2.500618 4.458354 3.541556 4.761873 1.338209 0.000000 2.748782 4.563580 4.773655 2.966706 3.123671 4.679381 4.917070 3.905091 5.574128 4.685708 6.182277 2.519470 1.470691 0.000000 6.300819 7.431169 3.022024 1.351580 2.217927 1.322781 3.875846 3.203802 3.431605 4.669540 5.134911 2.516053 3.553318 4.021040 0.000000 1.764472 4.007033 5.989952 4.172242 4.018861 5.840515 5.765572 4.947134 6.516763 5.187107 6.989541 3.678923 2.506068 1.402310 5.313889 0.000000 4.031508 4.016184 5.134440 3.074112 3.211747 4.198554 5.709882 4.599754 6.100973 5.718143 7.023275 3.142295 2.510042 1.403809 3.729452 2.391128 0.000000 6.116253 6.727716 4.800017 2.098442 1.318624 1.363705 4.711003 4.482432 4.060098 4.933097 6.183684 3.472842 4.187050 4.169024 2.104967 5.105561 3.867283 0.000000 2.703379 2.719516 7.215389 5.149154 4.798504 6.483441 7.075796 6.255337 7.704810 6.476822 8.348904 4.899355 3.795101 2.449375 6.158849 1.390874 2.786480 5.685382 0.000000 4.538896 2.730588 6.506955 4.290033 4.133255 5.028668 7.026281 5.975497 7.348619 6.912594 8.373842 4.499124 3.791284 2.441988 4.832881 2.774957 1.387851 4.586593 2.426516 0.000000 3.995445 1.761504 7.413236 5.173401 4.824666 6.111233 7.604079 6.667437 8.049702 7.220059 8.943573 5.207228 4.272494 2.802088 5.933526 2.385312 2.391805 5.438359 1.388841 1.391412 0.000000 4.774404 8.558524 2.073791 3.391600 4.409842 5.380042 2.143960 1.094768 3.485698 2.755031 2.602876 2.100872 2.534845 4.001717 4.173744 4.884174 4.880341 5.421900 6.243775 6.235404 6.798384 0.000000 7.234309 10.546805 3.864120 4.146922 4.427497 4.872073 2.162766 3.512374 1.094374 2.789273 2.676128 4.247992 5.386473 6.491882 4.442805 7.321980 7.087224 4.811439 8.506637 8.300359 8.925000 4.281965 0.000000 6.273422 8.946894 3.379233 2.551551 2.711951 3.244113 2.199935 2.926193 1.091226 2.735113 3.475645 3.049876 4.222168 5.108134 2.905674 6.024770 5.527593 3.072523 7.103302 6.678368 7.369148 3.914181 1.759439 0.000000 7.344521 10.113253 2.546398 3.342886 4.056557 3.874629 2.189870 2.799564 1.092119 3.479186 2.804320 3.568271 4.878275 6.004393 3.228538 7.095079 6.352205 4.270802 8.262922 7.622049 8.472725 3.753287 1.766733 1.772484 0.000000 5.459080 9.753704 4.587013 4.526352 4.608341 6.056096 2.168122 3.472900 2.763980 1.093933 2.719361 4.032333 4.618480 5.698824 5.460078 6.102241 6.723734 5.543053 7.344475 7.873550 8.126973 3.712940 2.588915 3.058584 3.786142 0.000000 4.157696 8.019174 4.110351 3.113427 3.034035 4.827939 2.192667 2.823890 2.763173 1.092941 3.478434 2.708872 3.166751 4.053375 4.265291 4.492892 5.039099 4.146113 5.692949 6.136837 6.396746 3.226024 3.155240 2.530763 3.756307 1.767688 0.000000 4.134801 8.813305 4.081267 4.185158 4.511038 6.154236 2.189583 2.728123 3.483016 1.094972 2.780749 3.203478 3.400401 4.573732 5.305842 4.911685 5.767973 5.682422 6.247210 6.946776 7.131233 2.519594 3.791694 3.757187 4.340859 1.768887 1.769853 0.000000 7.414926 11.164567 2.597189 4.851531 5.798186 6.104457 2.189960 2.759061 2.759010 3.474824 1.092500 4.234641 5.221992 6.650474 5.095111 7.602195 7.334264 6.419197 8.945052 8.711166 9.416641 2.962186 3.007538 3.799177 2.613229 3.731728 4.341641 3.788734 0.000000 7.201757 11.406987 3.908491 5.332172 5.933022 6.669788 2.174361 3.460020 2.738830 2.744009 1.094059 4.739961 5.610111 6.978710 5.846058 7.692630 7.856320 6.659006 9.035713 9.174364 9.683873 3.615995 2.449596 3.716226 3.160754 2.497349 3.742982 3.125980 1.769336 0.000000 6.307691 10.687878 3.295856 5.098414 5.920404 6.813848 2.189609 2.722090 3.473902 2.759055 1.095165 4.101318 4.705914 6.153238 5.749619 6.847402 7.118211 6.838366 8.234892 8.460506 8.934543 2.363833 3.696421 4.343273 3.809757 3.061416 3.783742 2.580173 1.771952 1.769471 0.000000 2.817813 6.571596 3.732194 3.368772 4.019063 5.517946 3.710115 2.647399 4.867279 3.544427 4.606072 2.063485 1.084943 2.178679 4.482895 2.794304 3.358903 5.220600 4.145327 4.544318 4.838612 2.216815 5.715161 4.827942 5.322991 4.602276 3.417023 3.080530 5.130286 5.470308 4.303932 0.000000 6.378860 8.925071 0.965351 3.324589 4.674702 4.651062 3.255189 1.967015 3.853443 4.463224 3.640844 2.660691 3.467440 4.669291 3.343137 5.915460 4.941539 5.244878 7.099091 6.292538 7.236691 2.238977 4.824330 4.247618 3.485235 5.354621 4.756722 4.594792 3.291869 4.694065 3.800698 3.621426 0.000000 6.870880 8.072548 2.530476 2.134685 3.242608 2.152435 4.029122 3.178520 3.678721 5.086022 5.046555 2.848249 3.911286 4.543186 1.076710 5.911152 4.229016 3.161500 6.806472 5.382770 6.559663 4.083314 4.711055 3.448346 3.198066 5.895723 4.884943 5.648296 4.796513 5.847093 5.633150 4.703467 2.701714 0.000000 4.895887 4.864384 4.543879 2.663650 3.110083 3.525587 5.491240 4.296290 5.742918 5.783925 6.764431 2.940530 2.718082 2.149006 2.973874 3.376309 1.082876 3.536810 3.869256 2.133898 3.370666 4.710943 6.784399 5.213446 5.818147 6.797358 5.197219 5.946874 6.923996 7.639839 6.952617 3.635946 4.308373 3.329601 0.000000 6.612385 6.780425 5.850937 3.139884 2.098401 2.156593 5.561020 5.481097 4.805413 5.617632 7.039736 4.460237 5.061668 4.860812 3.146366 5.605722 4.509215 1.079534 5.999185 4.973516 5.694837 6.407087 5.403760 3.746504 5.079253 6.104986 4.742678 6.399883 7.324675 7.410935 7.722559 6.089794 6.321235 4.174502 4.308931 0.000000 2.827994 2.865565 8.135430 6.105974 5.665318 7.459875 7.807981 7.088533 8.489171 7.046486 9.040325 5.799954 4.659510 3.425863 7.169666 2.154062 3.868040 6.572593 1.081580 3.408700 2.156478 7.001488 9.222010 7.892472 9.122920 7.837552 6.264880 6.736719 9.711341 9.668209 8.865073 4.862095 8.040094 7.843697 4.950833 6.796660 0.000000 5.621193 2.876033 7.003555 4.795938 4.655044 5.106178 7.737609 6.654319 7.920375 7.755203 9.089733 5.201037 4.659386 3.420469 5.066017 3.857296 2.150492 4.827848 3.406260 1.082360 2.155146 6.994259 8.893907 7.216370 8.083882 8.710749 6.978325 7.865926 9.335122 9.906408 9.241460 5.461595 6.750315 5.554185 2.462148 5.135479 4.302597 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:-1.5447,-2.9497,-.4716;-5.6011,.6093,-.1008;3.3143,.4362,1.8287;1.1582,1.2406,-.0314;.5541,1.3735,-1.251;1.2742,3.3786,-.5009;3.6206,-.7788,-.2564;2.6757,-.5065,.9497;4.0545,.5094,-.9795;2.9068,-1.7141,-1.2467;4.8734,-1.4868,.2948;1.2761,-.036,.6041;.1938,-.789,.8333;-1.2116,-.4342,.5852;1.581,2.4525,.3923;-2.1095,-1.3529,.0229;-1.728,.8219,.9405;.6528,2.6675,-1.4847;-3.4497,-1.0516,-.1955;-3.0609,1.1531,.7406;-3.9072,.2081,.1689;2.553,-1.4598,1.4736;4.8136,.2638,-1.7285;3.2269,.99,-1.5037;4.4914,1.2302,-.2851;3.5937,-1.997,-2.0498;2.037,-1.2346,-1.7029;2.5681,-2.6326,-.7563;5.4128,-.8502,1.0001;5.554,-1.7369,-.5245;4.6089,-2.4176,.8076;.3732,-1.7824,1.231;2.8747,.3941,2.6871;2.0917,2.5948,1.3295;-1.0694,1.551,1.3957;.2697,3.1124,-2.3906;-4.1134,-1.7792,-.6425;-3.4346,2.1276,1.0273; 0.4524349 0.1548413 0.1288938 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= 1.29D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 7.57D-07 NBFU= 577 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 -1742.02219440944 -1742.02219440920 0.000000000247 -1742.02219441 2 1.736271204430e+03 -8.015885082484e+03 2.578637956682e+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 4.4732 277.17 0.5414 0.000 85 86 0.68540 85 87 -0.10345 -1741.85780767 2 Singlet-A 4.6795 264.95 0.0485 0.000 84 86 0.49229 85 86 -0.12363 85 87 -0.47944 3 Singlet-A 5.0864 243.75 0.0091 0.000 83 86 0.64461 84 86 0.16208 85 87 0.12327 85 88 -0.14884 4 Singlet-A 5.2841 234.64 0.1416 0.000 83 86 -0.21450 83 87 -0.11308 84 86 0.43382 85 87 0.45108 5 Singlet-A 5.4395 227.93 0.0528 0.000 82 86 -0.29544 84 87 0.11044 85 88 0.60804 6 Singlet-A 5.4723 226.57 0.0041 0.000 82 86 0.17607 85 89 0.66012 7 Singlet-A 5.4897 225.85 0.0060 0.000 81 86 -0.17667 82 86 0.57769 85 88 0.23950 85 89 -0.15797 8 Singlet-A 5.5573 223.10 0.0115 0.000 80 86 -0.16941 81 86 0.63914 9 Singlet-A 5.7722 214.80 0.0516 0.000 80 86 0.42906 83 87 0.40492 84 87 0.31869 84 88 -0.11517 10 Singlet-A 5.8400 212.30 0.0249 0.000 80 86 -0.41943 81 86 -0.13311 83 87 0.46738 84 88 -0.18117 PT51291.400S Wed Jul 7 11:03:58 2021 -101.56549 -101.56432 -19.13389 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1.68923 1.69448 1.70327 1.70697 1.71704 1.73330 1.74313 1.75059 1.76299 1.76803 1.78322 1.79226 1.79708 1.80389 1.81384 1.81612 1.83087 1.83607 1.84567 1.86586 1.87120 1.87718 1.88078 1.88984 1.89996 1.91559 1.92585 1.93391 1.95130 1.95854 1.98499 1.98949 1.99142 2.01513 2.02333 2.02785 2.04028 2.05128 2.06215 2.06552 2.07119 2.09340 2.11188 2.11828 2.12637 2.14078 2.15765 2.17756 2.18483 2.20171 2.21400 2.22420 2.25258 2.25397 2.27322 2.27818 2.29386 2.30704 2.31308 2.32347 2.33876 2.34856 2.37230 2.37606 2.38757 2.41293 2.41857 2.43627 2.45563 2.46178 2.47569 2.48391 2.48508 2.49870 2.51086 2.52764 2.53846 2.54422 2.55028 2.55482 2.56000 2.56112 2.56936 2.58406 2.59758 2.60898 2.61145 2.62876 2.63621 2.64928 2.65290 2.67078 2.67894 2.68528 2.69623 2.71460 2.72409 2.73994 2.74850 2.75120 2.76341 2.77428 2.78026 2.78688 2.79825 2.80709 2.81063 2.82449 2.83455 2.84979 2.85460 2.86759 2.87091 2.89739 2.90729 2.91978 2.93495 2.94253 2.94775 2.96374 2.98964 2.99917 3.03011 3.05658 3.07840 3.08893 3.09023 3.11529 3.12897 3.15357 3.16168 3.16699 3.17397 3.18952 3.21263 3.23067 3.24680 3.29425 3.30017 3.33553 3.34357 3.35312 3.39806 3.46124 3.53746 3.56204 3.56898 3.62763 3.64365 3.66716 3.70463 3.75143 3.78890 3.79216 3.80445 3.81280 3.83329 3.83397 3.84779 3.85386 3.87569 3.91773 3.94520 3.96586 4.02879 4.05565 4.06916 4.13110 4.17261 4.19129 4.28205 4.30738 4.31215 4.42207 4.48510 4.67613 4.82002 4.82745 5.15461 5.17911 5.43619 5.44953 5.66382 9.76845 9.80507 23.49782 23.74027 23.80858 23.82986 23.87464 23.93828 23.94712 23.96719 23.98388 24.00161 24.01106 24.01514 24.06933 24.14972 24.23117 25.82758 25.88542 26.10904 26.26721 26.58124 26.69670 35.52500 35.54058 35.69865 49.95066 215.75939 215.80320 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 0.423057 0.387095 -0.308180 0.234590 -0.175041 -0.204158 0.564841 -0.063729 -0.592047 -0.562905 -0.600329 -0.803332 -0.919231 1.019876 -0.018643 -0.120500 -0.527622 -0.100410 -0.635492 -0.685620 0.656872 0.171596 0.157061 0.152860 0.170253 0.159056 0.158125 0.156296 0.158361 0.153463 0.146978 0.199349 0.309516 0.198662 0.183703 0.176527 0.196677 0.182424 0.00000 1.1116 -2.4682 3.8644 4.7182 -149.9697 -149.5246 -132.1151 -8.9512 2.9688 1.9114 -6.0999 -5.6548 11.7547 -8.9512 2.9688 1.9114 16.0259 -61.3895 21.6000 -26.9569 -29.0374 -9.6910 16.0557 13.5437 10.7383 -0.8472 -8330.3983 -2717.8773 -697.1357 9.4287 -17.3539 -130.4977 26.0560 92.5196 -8.1527 -1729.4868 -1442.4144 -477.5918 50.4061 39.3775 0.7310 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-07T00:00:00.000 0 Electronic spectrum diniconazole_Z CONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0221944 RMSD=1.984e-10 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.4568145737 2.9919421522 0.0438388449 0 -5.5026238578 -0.596803644 -0.0583564932 0 3.476000163 -0.6236463692 -1.6767974181 0 1.2538879073 -1.2141154313 0.185706451 0 0.6065980145 -1.2071380338 1.3903209756 0 1.3499440277 -3.2834576401 0.9023238347 0 3.7096734822 0.8243401374 0.2639217618 0 2.8079489748 0.4123250202 -0.935556178 0 4.1156770691 -0.3708156399 1.1455904208 0 2.9624764848 1.865578678 1.1138800873 0 4.9823955062 1.4673521884 -0.3202809025 0 1.3962109114 -0.0188365239 -0.5880560627 0 0.3239252744 0.6998830947 -0.9408275291 0 -1.0900377738 0.3722650521 -0.7035357054 0 1.6897008804 -2.4655644849 -0.0802066285 0 -2.0060157938 1.3472996948 -0.2831000695 0 -1.5952970577 -0.9177627141 -0.9298591451 0 0.6949527974 -2.4653403353 1.7748838961 0 -3.3535418648 1.0695630245 -0.079224016 0 -2.9349127295 -1.2272237845 -0.7406629596 0 -3.7996100313 -0.2249271602 -0.3120292868 0 2.7053460402 1.2986634198 -1.5699018449 0 4.8480170515 -0.0385642019 1.8878444222 0 3.2692533506 -0.7900783527 1.6919962747 0 4.5759756277 -1.1657350843 0.5548689306 0 3.6207352186 2.240916648 1.9028704981 0 2.0762764565 1.439580436 1.5910539979 0 2.6427485347 2.7205999274 0.5091683079 0 5.5456080316 0.7552295121 -0.927922874 0 5.6337080543 1.8120402254 0.4883892373 0 4.7376808815 2.3321690533 -0.9460542016 0 0.5188087859 1.6412933683 -1.4436867789 0 3.0673329213 -0.6818643809 -2.5494390465 0 2.2332300548 -2.7135431274 -0.9759672948 0 -0.9219468213 -1.6927196555 -1.2743318915 0 0.2791499017 -2.8039066635 2.7118336093 0 -4.0316869613 1.8421112823 0.2570849804 0 -3.2995781621 -2.2292618658 -0.9262473981 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:-1.4568,2.9919,.0438;-5.5026,-.5968,-.0584;3.476,-.6236,-1.6768;1.2539,-1.2141,.1857;.6066,-1.2071,1.3903;1.3499,-3.2835,.9023;3.7097,.8243,.2639;2.8079,.4123,-.9356;4.1157,-.3708,1.1456;2.9625,1.8656,1.1139;4.9824,1.4674,-.3203;1.3962,-.0188,-.5881;.3239,.6999,-.9408;-1.09,.3723,-.7035;1.6897,-2.4656,-.0802;-2.006,1.3473,-.2831;-1.5953,-.9178,-.9299;.695,-2.4653,1.7749;-3.3535,1.0696,-.0792;-2.9349,-1.2272,-.7407;-3.7996,-.2249,-.312;2.7053,1.2987,-1.5699;4.848,-.0386,1.8878;3.2693,-.7901,1.692;4.576,-1.1657,.5549;3.6207,2.2409,1.9029;2.0763,1.4396,1.5911;2.6427,2.7206,.5092;5.5456,.7552,-.9279;5.6337,1.812,.4884;4.7377,2.3322,-.9461;.5188,1.6413,-1.4437;3.0673,-.6819,-2.5494;2.2332,-2.7135,-.976;-.9219,-1.6927,-1.2743;.2792,-2.8039,2.7118;-4.0317,1.8421,.2571;-3.2996,-2.2293,-.9262; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_Z/octanol/CONF37 #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 CONF37 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 1959.0073740383 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 -0.0487945185 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 5.409077 0.000000 6.353403 9.123363 0.000000 5.005892 6.789042 2.958945 0.000000 4.868569 6.308230 4.240418 1.367527 0.000000 6.927881 7.422850 4.271601 2.192018 2.258718 0.000000 5.607097 9.326840 2.432624 3.192538 3.876178 4.780155 0.000000 5.079552 8.417449 1.438391 2.513492 3.588636 4.377487 1.556153 0.000000 6.601110 9.695993 2.904993 3.134066 3.615655 4.023921 1.539667 2.579658 0.000000 4.684423 8.893559 3.774630 3.642156 3.881774 5.399777 1.537826 2.517144 2.516413 0.000000 6.627246 10.689480 2.912325 4.620396 5.406169 6.104069 1.540967 2.493965 2.505761 2.509079 0.000000 4.195692 6.943238 2.424186 1.430963 2.439165 3.589028 2.605556 1.516463 3.244213 2.983420 3.891167 0.000000 3.064986 6.033973 3.496993 2.407758 3.025043 4.507430 3.595859 2.500618 4.458354 3.541556 4.761873 1.338209 0.000000 2.748782 4.563580 4.773655 2.966706 3.123671 4.679381 4.917070 3.905091 5.574128 4.685708 6.182277 2.519470 1.470691 0.000000 6.300819 7.431169 3.022024 1.351580 2.217927 1.322781 3.875846 3.203802 3.431605 4.669540 5.134911 2.516053 3.553318 4.021040 0.000000 1.764472 4.007033 5.989952 4.172242 4.018861 5.840515 5.765572 4.947134 6.516763 5.187107 6.989541 3.678923 2.506068 1.402310 5.313889 0.000000 4.031508 4.016184 5.134440 3.074112 3.211747 4.198554 5.709882 4.599754 6.100973 5.718143 7.023275 3.142295 2.510042 1.403809 3.729452 2.391128 0.000000 6.116253 6.727716 4.800017 2.098442 1.318624 1.363705 4.711003 4.482432 4.060098 4.933097 6.183684 3.472842 4.187050 4.169024 2.104967 5.105561 3.867283 0.000000 2.703379 2.719516 7.215389 5.149154 4.798504 6.483441 7.075796 6.255337 7.704810 6.476822 8.348904 4.899355 3.795101 2.449375 6.158849 1.390874 2.786480 5.685382 0.000000 4.538896 2.730588 6.506955 4.290033 4.133255 5.028668 7.026281 5.975497 7.348619 6.912594 8.373842 4.499124 3.791284 2.441988 4.832881 2.774957 1.387851 4.586593 2.426516 0.000000 3.995445 1.761504 7.413236 5.173401 4.824666 6.111233 7.604079 6.667437 8.049702 7.220059 8.943573 5.207228 4.272494 2.802088 5.933526 2.385312 2.391805 5.438359 1.388841 1.391412 0.000000 4.774404 8.558524 2.073791 3.391600 4.409842 5.380042 2.143960 1.094768 3.485698 2.755031 2.602876 2.100872 2.534845 4.001717 4.173744 4.884174 4.880341 5.421900 6.243775 6.235404 6.798384 0.000000 7.234309 10.546805 3.864120 4.146922 4.427497 4.872073 2.162766 3.512374 1.094374 2.789273 2.676128 4.247992 5.386473 6.491882 4.442805 7.321980 7.087224 4.811439 8.506637 8.300359 8.925000 4.281965 0.000000 6.273422 8.946894 3.379233 2.551551 2.711951 3.244113 2.199935 2.926193 1.091226 2.735113 3.475645 3.049876 4.222168 5.108134 2.905674 6.024770 5.527593 3.072523 7.103302 6.678368 7.369148 3.914181 1.759439 0.000000 7.344521 10.113253 2.546398 3.342886 4.056557 3.874629 2.189870 2.799564 1.092119 3.479186 2.804320 3.568271 4.878275 6.004393 3.228538 7.095079 6.352205 4.270802 8.262922 7.622049 8.472725 3.753287 1.766733 1.772484 0.000000 5.459080 9.753704 4.587013 4.526352 4.608341 6.056096 2.168122 3.472900 2.763980 1.093933 2.719361 4.032333 4.618480 5.698824 5.460078 6.102241 6.723734 5.543053 7.344475 7.873550 8.126973 3.712940 2.588915 3.058584 3.786142 0.000000 4.157696 8.019174 4.110351 3.113427 3.034035 4.827939 2.192667 2.823890 2.763173 1.092941 3.478434 2.708872 3.166751 4.053375 4.265291 4.492892 5.039099 4.146113 5.692949 6.136837 6.396746 3.226024 3.155240 2.530763 3.756307 1.767688 0.000000 4.134801 8.813305 4.081267 4.185158 4.511038 6.154236 2.189583 2.728123 3.483016 1.094972 2.780749 3.203478 3.400401 4.573732 5.305842 4.911685 5.767973 5.682422 6.247210 6.946776 7.131233 2.519594 3.791694 3.757187 4.340859 1.768887 1.769853 0.000000 7.414926 11.164567 2.597189 4.851531 5.798186 6.104457 2.189960 2.759061 2.759010 3.474824 1.092500 4.234641 5.221992 6.650474 5.095111 7.602195 7.334264 6.419197 8.945052 8.711166 9.416641 2.962186 3.007538 3.799177 2.613229 3.731728 4.341641 3.788734 0.000000 7.201757 11.406987 3.908491 5.332172 5.933022 6.669788 2.174361 3.460020 2.738830 2.744009 1.094059 4.739961 5.610111 6.978710 5.846058 7.692630 7.856320 6.659006 9.035713 9.174364 9.683873 3.615995 2.449596 3.716226 3.160754 2.497349 3.742982 3.125980 1.769336 0.000000 6.307691 10.687878 3.295856 5.098414 5.920404 6.813848 2.189609 2.722090 3.473902 2.759055 1.095165 4.101318 4.705914 6.153238 5.749619 6.847402 7.118211 6.838366 8.234892 8.460506 8.934543 2.363833 3.696421 4.343273 3.809757 3.061416 3.783742 2.580173 1.771952 1.769471 0.000000 2.817813 6.571596 3.732194 3.368772 4.019063 5.517946 3.710115 2.647399 4.867279 3.544427 4.606072 2.063485 1.084943 2.178679 4.482895 2.794304 3.358903 5.220600 4.145327 4.544318 4.838612 2.216815 5.715161 4.827942 5.322991 4.602276 3.417023 3.080530 5.130286 5.470308 4.303932 0.000000 6.378860 8.925071 0.965351 3.324589 4.674702 4.651062 3.255189 1.967015 3.853443 4.463224 3.640844 2.660691 3.467440 4.669291 3.343137 5.915460 4.941539 5.244878 7.099091 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7.324675 7.410935 7.722559 6.089794 6.321235 4.174502 4.308931 0.000000 2.827994 2.865565 8.135430 6.105974 5.665318 7.459875 7.807981 7.088533 8.489171 7.046486 9.040325 5.799954 4.659510 3.425863 7.169666 2.154062 3.868040 6.572593 1.081580 3.408700 2.156478 7.001488 9.222010 7.892472 9.122920 7.837552 6.264880 6.736719 9.711341 9.668209 8.865073 4.862095 8.040094 7.843697 4.950833 6.796660 0.000000 5.621193 2.876033 7.003555 4.795938 4.655044 5.106178 7.737609 6.654319 7.920375 7.755203 9.089733 5.201037 4.659386 3.420469 5.066017 3.857296 2.150492 4.827848 3.406260 1.082360 2.155146 6.994259 8.893907 7.216370 8.083882 8.710749 6.978325 7.865926 9.335122 9.906408 9.241460 5.461595 6.750315 5.554185 2.462148 5.135479 4.302597 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:-1.5447,-2.9497,-.4716;-5.6011,.6093,-.1008;3.3143,.4362,1.8287;1.1582,1.2406,-.0314;.5541,1.3735,-1.251;1.2742,3.3786,-.5009;3.6206,-.7788,-.2564;2.6757,-.5065,.9497;4.0545,.5094,-.9795;2.9068,-1.7141,-1.2467;4.8734,-1.4868,.2948;1.2761,-.036,.6041;.1938,-.789,.8333;-1.2116,-.4342,.5852;1.581,2.4525,.3923;-2.1095,-1.3529,.0229;-1.728,.8219,.9405;.6528,2.6675,-1.4847;-3.4497,-1.0516,-.1955;-3.0609,1.1531,.7406;-3.9072,.2081,.1689;2.553,-1.4598,1.4736;4.8136,.2638,-1.7285;3.2269,.99,-1.5037;4.4914,1.2302,-.2851;3.5937,-1.997,-2.0498;2.037,-1.2346,-1.7029;2.5681,-2.6326,-.7563;5.4128,-.8502,1.0001;5.554,-1.7369,-.5245;4.6089,-2.4176,.8076;.3732,-1.7824,1.231;2.8747,.3941,2.6871;2.0917,2.5948,1.3295;-1.0694,1.551,1.3957;.2697,3.1124,-2.3906;-4.1134,-1.7792,-.6425;-3.4346,2.1276,1.0273; 0.4524349 0.1548413 0.1288938 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= 1.11D-06 NBF= 988 NBsUse= 984 1.00D-06 EigRej= 7.67D-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= 1091 1091 1091 1091 1091 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.02705379964 -1742.08668487821 -0.059631078566 -1742.08661298698 0.000071891232 -1742.08704061990 -0.000427632925 -1742.08708158811 -0.000040968210 -1742.08708487364 -0.000003285527 -1742.08708560231 -0.000000728674 -1742.08708563376 -0.000000031449 -1742.08708564097 -0.000000007208 -1742.08708564115 -0.000000000174 -1742.08708564131 -0.000000000167 -1742.08708564129 0.000000000024 -1742.08708564103 0.000000000261 -1742.08708564 13 1.735990780529e+03 -8.016015023724e+03 2.578983430591e+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. PT54348.200S Wed Jul 7 12:00:46 2021 -101.56331 -101.56218 -19.13374 -14.40968 -14.34643 -14.31569 -10.25257 -10.25003 -10.24290 -10.23399 -10.23232 -10.22453 -10.21085 -10.20000 -10.19715 -10.19539 -10.19333 -10.18481 -10.14966 -10.14893 -10.14710 -9.47812 -9.47688 -7.24190 -7.24068 -7.23344 -7.23295 -7.23217 -7.23176 -1.08750 -1.03281 -0.92111 -0.91317 -0.88067 -0.85776 -0.83758 -0.81938 -0.79795 -0.76003 -0.74568 -0.68314 -0.68045 -0.68005 -0.65802 -0.63126 -0.63099 -0.60848 -0.58183 -0.55735 -0.53157 -0.51826 -0.51042 -0.49982 -0.49034 -0.47428 -0.46491 -0.45828 -0.44898 -0.44399 -0.43743 -0.43250 -0.42151 -0.41953 -0.41568 -0.39052 -0.38510 -0.38115 -0.37583 -0.37168 -0.37140 -0.35999 -0.34788 -0.34132 -0.33075 -0.32962 -0.32558 -0.32442 -0.32138 -0.31933 -0.30096 -0.29193 -0.29023 -0.27491 -0.26800 -0.24357 -0.06043 -0.03728 -0.01832 -0.01305 -0.00106 0.00705 0.00904 0.01495 0.01904 0.02136 0.02641 0.03195 0.03427 0.03989 0.04066 0.04462 0.04687 0.05679 0.05733 0.05914 0.06487 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1.09236 1.09714 1.10119 1.11061 1.11565 1.11993 1.12251 1.12511 1.13360 1.13944 1.14009 1.14415 1.14918 1.15484 1.15701 1.15935 1.16381 1.17192 1.17601 1.18523 1.18789 1.19098 1.19718 1.19892 1.20037 1.20588 1.21182 1.21444 1.22080 1.22667 1.23608 1.23711 1.24365 1.24875 1.25158 1.25577 1.25862 1.26141 1.26456 1.26955 1.27408 1.28198 1.28764 1.29063 1.29836 1.29932 1.30488 1.30863 1.31545 1.31957 1.32487 1.32722 1.32862 1.33347 1.33885 1.34003 1.34884 1.35647 1.36496 1.37384 1.37439 1.37656 1.38051 1.39074 1.39184 1.39303 1.40174 1.41215 1.41473 1.42392 1.42607 1.42840 1.43300 1.44481 1.44827 1.45523 1.46024 1.47120 1.47192 1.47528 1.48279 1.49429 1.50461 1.51274 1.51827 1.52403 1.53039 1.53374 1.54600 1.55345 1.55783 1.56220 1.56688 1.57500 1.58429 1.59000 1.59313 1.60238 1.60585 1.61086 1.61340 1.62864 1.63085 1.63754 1.64838 1.65119 1.66331 1.67166 1.67708 1.68924 1.69535 1.70063 1.70354 1.70889 1.72079 1.72357 1.73115 1.73404 1.74287 1.75053 1.75585 1.78109 1.79605 1.80820 1.81734 1.83126 1.83922 1.84059 1.84995 1.85297 1.86478 1.86661 1.88850 1.89411 1.90061 1.90391 1.91474 1.92191 1.92808 1.93566 1.93898 1.96544 1.96997 1.97498 1.98825 1.99790 2.00889 2.01678 2.02303 2.04111 2.04524 2.05674 2.06583 2.07380 2.07709 2.08475 2.09843 2.10102 2.10507 2.11413 2.12676 2.13084 2.14197 2.15177 2.16015 2.16398 2.16869 2.17160 2.18013 2.19279 2.19498 2.19789 2.20404 2.21386 2.21644 2.22860 2.23419 2.23764 2.25364 2.26028 2.27521 2.27973 2.29115 2.30053 2.30816 2.32191 2.33301 2.34461 2.35637 2.36559 2.37120 2.38668 2.39731 2.40605 2.41838 2.42602 2.42974 2.44135 2.45669 2.46597 2.47473 2.49398 2.50522 2.51095 2.51485 2.52060 2.53171 2.55599 2.57183 2.57483 2.58423 2.59461 2.61496 2.62791 2.65193 2.65557 2.65944 2.67173 2.68895 2.71902 2.74186 2.76792 2.77984 2.78876 2.79880 2.80404 2.80599 2.81487 2.81874 2.82042 2.83510 2.84787 2.85320 2.85886 2.86303 2.87489 2.88177 2.88239 2.89760 2.90137 2.91163 2.91813 2.92618 2.93589 2.93973 2.95175 2.95762 2.96353 2.96405 2.97832 2.98229 2.98744 3.00619 3.01145 3.02423 3.02782 3.03475 3.04571 3.05986 3.06280 3.07154 3.08256 3.09068 3.09779 3.10339 3.11613 3.12869 3.13139 3.13340 3.13971 3.14704 3.16351 3.17085 3.17521 3.18563 3.19447 3.19903 3.21169 3.21727 3.22613 3.23969 3.24739 3.25277 3.25740 3.26412 3.26509 3.27306 3.27947 3.28540 3.29676 3.30025 3.30745 3.31122 3.31997 3.33128 3.33813 3.34707 3.35052 3.35573 3.36293 3.37590 3.39285 3.39671 3.40005 3.41720 3.41901 3.43324 3.44767 3.45678 3.45936 3.47459 3.47991 3.49332 3.49569 3.50401 3.51813 3.52904 3.53696 3.54074 3.54759 3.56266 3.57242 3.58966 3.59294 3.60945 3.61454 3.62898 3.63256 3.63805 3.65016 3.65729 3.66335 3.67023 3.69169 3.70644 3.71274 3.73330 3.73433 3.75074 3.77318 3.77824 3.78688 3.79409 3.80580 3.81365 3.82410 3.84447 3.86023 3.86717 3.88411 3.88673 3.90408 3.91180 3.92012 3.92838 3.93998 3.95730 3.96714 3.97202 3.98207 3.98895 3.99845 4.01934 4.03767 4.04894 4.06891 4.08499 4.09014 4.09423 4.10700 4.13553 4.14604 4.15315 4.16306 4.18084 4.18606 4.20452 4.21309 4.21965 4.23216 4.25221 4.25703 4.26713 4.28034 4.29228 4.31131 4.32702 4.33083 4.34106 4.35450 4.35812 4.36141 4.36961 4.38036 4.38483 4.39282 4.39731 4.41343 4.42177 4.42545 4.44185 4.44941 4.45781 4.46347 4.47359 4.48240 4.48660 4.50003 4.51279 4.52458 4.52893 4.53409 4.54866 4.55826 4.56342 4.57150 4.57961 4.58198 4.60469 4.61456 4.63254 4.64920 4.65692 4.67228 4.68136 4.69665 4.69814 4.70666 4.72556 4.72832 4.75917 4.77395 4.79500 4.80987 4.81128 4.81973 4.85768 4.86854 4.89031 4.90708 4.91427 4.91540 4.95458 4.97750 4.99735 5.01210 5.02502 5.03927 5.04400 5.08595 5.10459 5.14941 5.15200 5.18260 5.19097 5.19502 5.20958 5.23969 5.25260 5.26019 5.27488 5.27863 5.28606 5.29363 5.33783 5.38880 5.41903 5.44231 5.46303 5.47723 5.49235 5.49795 5.51322 5.56128 5.59253 5.59792 5.68096 5.69044 5.72444 5.77826 5.80867 5.81996 5.82960 5.84413 5.85462 5.86526 5.87365 5.88554 5.92593 5.93716 5.95641 5.96699 6.00147 6.00786 6.07836 6.09581 6.14354 6.25846 6.29169 6.48472 6.52362 6.54169 6.68346 7.09756 7.11740 7.15068 7.18249 7.19296 7.19837 7.20021 7.23020 7.24865 7.26321 7.26962 7.27356 7.28001 7.29149 7.29657 7.33150 7.34992 7.35830 7.36826 7.37557 7.39296 7.39434 7.40810 7.41975 7.43695 7.44286 7.44700 7.46056 7.49312 7.52910 7.56389 7.57432 7.60257 7.61149 7.62475 7.63239 7.65107 7.66463 7.68878 7.73199 7.75388 7.80122 7.81363 7.83586 7.84709 7.87918 7.89252 7.90181 7.93510 7.95335 7.96945 7.98286 7.99261 7.99977 8.01827 8.03213 8.03800 8.07010 8.10941 8.16408 8.19862 8.22069 8.25407 8.29186 8.33129 8.35954 8.40193 8.42867 8.45209 8.50533 8.64973 8.68454 8.74936 8.79225 8.91602 9.34092 10.02564 10.07876 10.22152 10.44849 10.52424 10.56163 10.57452 10.58698 10.68784 10.71195 10.79332 10.92796 11.00340 11.10958 11.30340 11.49227 12.29559 14.47978 14.53237 14.55334 14.87160 15.11351 24.02413 24.32075 24.41883 24.44192 24.45614 24.52053 24.54730 24.91133 24.97355 25.01487 25.15228 25.32881 25.39757 25.72499 25.79309 26.02419 26.16060 27.02529 27.21098 28.11579 28.40431 36.19755 36.24026 36.33280 50.28353 216.03263 216.09994 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 -0.434187 -0.337027 -0.770154 0.224115 -0.897956 -0.978619 -0.709471 0.970822 -0.499293 -0.329068 -0.322627 -0.054012 -0.529986 0.873750 0.414243 0.793051 -0.295244 0.430946 -0.942925 -0.830928 1.259890 0.124622 0.150509 0.181901 0.159142 0.149804 0.174416 0.154845 0.155542 0.156906 0.153511 0.175762 0.305779 0.230058 0.160137 0.195047 0.168459 0.168239 -0.00000 1.1818 -2.3772 3.8349 4.6641 -149.4676 -149.1505 -131.8123 -8.5651 2.9766 1.8907 -5.9908 -5.6737 11.6645 -8.5651 2.9766 1.8907 18.3502 -59.5690 21.6069 -26.5531 -28.1182 -8.5885 15.1920 13.3940 10.7129 -0.2921 -8320.2379 -2709.2476 -697.0651 15.8998 -15.4834 -126.8260 24.7419 91.6603 -8.0701 -1725.6661 -1438.7829 -477.2083 50.5414 39.2478 1.6694 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-COPERNICIO PAULAPLA 2021-07-07T00:00:00.000 0 Single Point diniconazole_Z CONF37 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0870856 RMSD=2.186e-09 Dipole=0.5197599,0.7564146,-1.5890037 Quadrupole=-4.2613065,-3.6933191,7.9546255,5.9639753,-3.3818807,3.049768 PG=C01 [X(C15H17Cl2N3O1)] 0 -1.4568145737 2.9919421522 0.0438388449 0 -5.5026238578 -0.596803644 -0.0583564932 0 3.476000163 -0.6236463692 -1.6767974181 0 1.2538879073 -1.2141154313 0.185706451 0 0.6065980145 -1.2071380338 1.3903209756 0 1.3499440277 -3.2834576401 0.9023238347 0 3.7096734822 0.8243401374 0.2639217618 0 2.8079489748 0.4123250202 -0.935556178 0 4.1156770691 -0.3708156399 1.1455904208 0 2.9624764848 1.865578678 1.1138800873 0 4.9823955062 1.4673521884 -0.3202809025 0 1.3962109114 -0.0188365239 -0.5880560627 0 0.3239252744 0.6998830947 -0.9408275291 0 -1.0900377738 0.3722650521 -0.7035357054 0 1.6897008804 -2.4655644849 -0.0802066285 0 -2.0060157938 1.3472996948 -0.2831000695 0 -1.5952970577 -0.9177627141 -0.9298591451 0 0.6949527974 -2.4653403353 1.7748838961 0 -3.3535418648 1.0695630245 -0.079224016 0 -2.9349127295 -1.2272237845 -0.7406629596 0 -3.7996100313 -0.2249271602 -0.3120292868 0 2.7053460402 1.2986634198 -1.5699018449 0 4.8480170515 -0.0385642019 1.8878444222 0 3.2692533506 -0.7900783527 1.6919962747 0 4.5759756277 -1.1657350843 0.5548689306 0 3.6207352186 2.240916648 1.9028704981 0 2.0762764565 1.439580436 1.5910539979 0 2.6427485347 2.7205999274 0.5091683079 0 5.5456080316 0.7552295121 -0.927922874 0 5.6337080543 1.8120402254 0.4883892373 0 4.7376808815 2.3321690533 -0.9460542016 0 0.5188087859 1.6412933683 -1.4436867789 0 3.0673329213 -0.6818643809 -2.5494390465 0 2.2332300548 -2.7135431274 -0.9759672948 0 -0.9219468213 -1.6927196555 -1.2743318915 0 0.2791499017 -2.8039066635 2.7118336093 0 -4.0316869613 1.8421112823 0.2570849804 0 -3.2995781621 -2.2292618658 -0.9262473981