Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_E CONF1 water EM64L-G16RevC.01 5-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=Water) 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:1.2789,-2.2596,-1.3903;5.4531,.6234,.341;-1.9984,2.1304,1.2217;-2.6492,-.6929,.6474;-3.6834,-.0788,1.2406;-4.3444,-2.019,.341;-1.6932,1.7199,-1.2056;-1.3065,1.3693,.2559;-1.3842,3.2056,-1.4098;-3.166,1.4828,-1.5417;-.8173,.9007,-2.1534;-1.3614,-.1072,.5828;-.3145,-.9116,.7609;1.0948,-.5069,.6529;-3.0676,-1.8443,.109;1.9313,-1.0915,-.2952;1.6562,.433,1.5143;-4.6702,-.9107,1.0324;3.2701,-.7559,-.4052;2.9904,.7919,1.4275;3.7848,.1909,.4648;-.2581,1.6603,.3507;-2.0139,3.8434,-.7894;-.3417,3.4352,-1.177;-1.5566,3.4877,-2.4502;-3.441,.4275,-1.5554;-3.3721,1.867,-2.5429;-3.8387,2.0054,-.86;-1.0228,-.1694,-2.0904;.246,1.0488,-1.9499;-.9957,1.2043,-3.1865;-.4916,-1.9587,.9875;-2.8828,1.7512,1.334;-2.4215,-2.5002,-.4522;1.0374,.887,2.2771;-5.6645,-.7092,1.3975;3.8943,-1.2202,-1.1556;3.4007,1.5244,2.1079; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508835/Gau-87328.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508835/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/water/CONF1/opt-b #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 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=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 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_E CONF1 water 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 1.729 1.7279 1.4109 0.9688 1.3411 1.4162 1.3382 1.3073 1.3094 1.3463 1.552 1.5311 1.5291 1.5286 1.5133 1.0922 1.0901 1.0926 1.0916 1.0907 1.092 1.0909 1.0914 1.0927 1.0914 1.3321 1.4703 1.086 1.393 1.393 1.0782 1.3846 1.3844 1.0821 1.0782 1.385 1.0809 1.3852 1.0807 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 108.4139 122.145 109.3238 128.4433 102.7235 102.5462 107.1279 114.3265 108.6668 108.3908 108.7653 109.4226 113.6166 111.1402 105.5235 114.5056 105.117 106.0201 112.0413 111.5981 110.2441 107.8665 107.4604 107.4239 113.307 109.1934 112.4743 106.3332 108.4134 106.7386 112.4428 111.6847 110.1302 107.7799 107.2522 107.313 116.509 117.3111 126.1215 125.2587 118.8149 115.917 120.6698 121.7766 117.5177 110.3832 123.0566 126.5437 119.2123 118.5707 122.211 121.6355 119.2477 119.1138 115.0188 121.5537 123.4272 118.3634 120.6298 121.0062 118.9326 120.1417 120.9242 119.0029 119.662 121.3351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 79.6288 -51.2475 -165.7351 177.4038 0.5458 -42.2594 140.3468 133.9541 -43.4396 -0.7357 177.8758 -177.3387 1.2727 -0.199 179.6191 0.5672 -177.9842 -0.2249 179.9608 58.9904 -171.8195 -55.8873 -61.1171 68.073 -175.9947 176.3404 -54.4695 61.4628 -65.2788 55.8034 175.0953 58.55 179.6323 -61.0758 177.4357 -61.482 57.8099 -68.4886 173.204 54.9078 172.1116 53.8042 -64.492 53.6418 -64.6656 177.0382 66.3613 -54.9568 -174.0902 -177.3374 61.3444 -57.789 -59.101 179.5809 60.4475 60.1761 -122.6909 -70.2379 106.8951 174.3534 -8.5136 176.2533 -2.5812 -0.8592 -179.6937 -118.9434 63.2914 59.9213 -117.844 2.3561 -178.5513 -179.7859 -0.6933 178.6662 -0.6991 0.8335 -178.5319 179.3146 -0.426 0.2165 -179.5242 -0.4975 179.9589 178.8687 -0.6749 -179.9338 0.1484 -0.1942 179.888 -179.9279 -0.0106 -0.388 179.5292 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1983.0492424060 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= 1.41D-06 NBF= 580 NBsUse= 577 1.00D-06 EigRej= 9.57D-07 NBFU= 577 Berny optimization. local minimum Step number 11 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00220 0.00368 0.00395 0.00527 0.00726 0.01092 0.01438 0.01716 0.01862 0.01906 0.02112 0.02192 0.02235 0.02256 0.02268 0.02286 0.02288 0.02290 0.02291 0.02382 0.02580 0.02597 0.02675 0.03317 0.04413 0.04740 0.05145 0.05289 0.05367 0.05471 0.05524 0.05624 0.05651 0.05714 0.06082 0.06959 0.08294 0.14895 0.15180 0.15499 0.15908 0.15927 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16010 0.16037 0.16101 0.16130 0.16219 0.16991 0.18493 0.19592 0.22117 0.22387 0.23212 0.23785 0.24611 0.24983 0.24998 0.25044 0.26317 0.27993 0.28120 0.29243 0.29680 0.30280 0.31119 0.32303 0.32660 0.34157 0.34517 0.34528 0.34605 0.34632 0.34658 0.34677 0.34744 0.34839 0.35061 0.35300 0.35541 0.35762 0.35883 0.35916 0.36214 0.36271 0.37029 0.40577 0.43243 0.43526 0.44116 0.47126 0.47751 0.47921 0.48204 0.50171 0.51487 0.52665 0.54264 0.57928 0.60959 0.61207 0.66385 -8.68435921e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33134 3.33056 2.71707 1.83716 2.58484 2.70361 2.54880 2.49482 2.50360 2.57415 2.95590 2.91038 2.90571 2.90711 2.86639 2.05626 2.06487 2.06858 2.06689 2.06258 2.06740 2.06493 2.06539 2.06811 2.06675 2.52579 2.78880 2.05279 2.64684 2.64857 2.03688 2.62758 2.62712 2.04692 2.03854 2.62617 2.04353 2.62743 2.04469 1.88336 2.12900 1.90527 2.24539 1.79480 1.79879 1.86469 1.97904 1.89838 1.89884 1.90454 1.91667 1.97007 1.93958 1.83271 2.00146 1.84464 1.86085 1.94279 1.93823 1.92081 1.88898 1.88546 1.88574 1.96367 1.90537 1.94601 1.87273 1.89368 1.87912 1.94921 1.94182 1.91655 1.88429 1.88359 1.88625 2.02521 2.05088 2.20355 2.19267 2.06576 2.02378 2.11262 2.12451 2.04563 1.92496 2.14092 2.21716 2.08735 2.05765 2.13801 2.12572 2.07350 2.08394 2.00085 2.12517 2.15716 2.06030 2.10829 2.11459 2.07195 2.10398 2.10726 2.07321 2.08529 2.12469 1.44501 -0.83185 -2.83724 3.06837 0.00964 -0.80592 2.42025 2.23540 -0.82162 -0.01454 3.11048 -3.06611 0.05891 -0.00189 3.13453 0.01246 -3.11165 -0.00652 3.14036 1.10682 -2.93118 -0.88691 -0.98490 1.26029 -2.97863 -3.12269 -0.87750 1.16676 -1.07556 1.03042 3.11774 1.06705 -3.11016 -1.02284 -3.12518 -1.01920 1.06812 -1.18030 3.02589 0.95190 3.03074 0.95375 -1.12024 0.94733 -1.12966 3.07953 1.19615 -0.91073 -2.99819 -3.05882 1.11749 -0.96997 -0.97890 -3.08577 1.10995 1.07142 -2.16322 -1.18894 1.85960 3.05924 -0.17540 3.06759 -0.02439 0.02026 -3.07172 -2.11303 1.06058 0.98001 -2.12957 0.03781 -3.12424 -3.13440 -0.01327 3.12295 -0.01175 0.01220 -3.12249 3.12726 -0.00869 0.00579 -3.13016 -0.00384 -3.14152 3.13082 -0.00687 -3.14012 0.00327 -0.00420 3.13920 3.13919 -0.00421 -0.00631 3.13347 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00001 -0.00001 -0.00003 -0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00002 0.00002 -0.00002 0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00003 -0.00000 0.00001 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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00001 -0.00002 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00002 0.00000 -0.00002 -0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -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 -0.00001 -0.00001 0.00000 -0.00000 -0.00000 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-0.00020 -0.00011 0.00024 0.00003 0.00008 0.00007 0.00004 -0.00008 -0.00010 -0.00012 0.00004 0.00002 -0.00001 -0.00005 -0.00005 -0.00005 0.00008 0.00009 0.00009 0.00009 0.00010 0.00010 0.00001 0.00001 0.00003 -0.00017 -0.00017 -0.00016 -0.00018 -0.00018 -0.00016 -0.00008 -0.00008 -0.00007 -0.00006 -0.00007 -0.00005 -0.00001 -0.00001 0.00000 -0.00005 -0.00009 -0.00003 -0.00007 -0.00002 -0.00006 -0.00006 -0.00015 -0.00003 -0.00012 -0.00020 -0.00026 -0.00011 -0.00018 -0.00006 0.00001 0.00000 0.00007 0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00001 -0.00005 -0.00006 -0.00002 0.00002 -0.00002 0.00002 -0.00004 -0.00001 -0.00004 0.00000 0.00008 0.00004 0.00004 0.00000 0.00004 0.00002 -0.00001 -0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00007 0.00003 0.00001 0.00001 0.00005 0.00008 -0.00007 -0.00006 -0.00004 0.00003 -0.00001 0.00003 -0.00003 0.00001 -0.00000 -0.00001 -0.00003 0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00002 0.00000 0.00001 0.00000 0.00002 0.00002 -0.00001 -0.00002 0.00001 -0.00002 0.00000 0.00001 0.00001 -0.00001 0.00003 -0.00005 0.00001 -0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00005 0.00031 0.00012 -0.00040 -0.00023 -0.00018 -0.00001 0.00016 -0.00011 -0.00004 -0.00031 -0.00037 0.00008 -0.00036 -0.00007 0.00047 0.00000 -0.00010 0.00000 -0.00002 -0.00015 -0.00005 -0.00007 -0.00010 -0.00001 -0.00002 -0.00021 -0.00018 -0.00019 -0.00018 -0.00016 -0.00016 -0.00015 -0.00012 -0.00013 -0.00031 -0.00033 -0.00033 -0.00036 -0.00038 -0.00039 -0.00040 -0.00042 -0.00042 -0.00017 -0.00017 -0.00018 -0.00017 -0.00016 -0.00017 -0.00012 -0.00012 -0.00013 0.00003 -0.00016 -0.00005 -0.00024 0.00001 -0.00018 -0.00011 -0.00010 0.00008 0.00009 -0.00024 -0.00025 -0.00025 -0.00026 0.00005 0.00004 0.00005 0.00005 -0.00003 -0.00001 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00000 0.00003 -0.00001 0.00001 -0.00002 -0.00001 -0.00003 -0.00002 0.00004 0.00002 0.00001 -0.00000 3.33138 3.33058 2.71706 1.83714 2.58484 2.70360 2.54878 2.49483 2.50360 2.57414 2.95592 2.91040 2.90574 2.90710 2.86638 2.05626 2.06486 2.06857 2.06690 2.06259 2.06739 2.06492 2.06539 2.06811 2.06674 2.52578 2.78879 2.05280 2.64685 2.64858 2.03689 2.62758 2.62712 2.04692 2.03854 2.62617 2.04353 2.62743 2.04469 1.88335 2.12902 1.90525 2.24540 1.79480 1.79877 1.86472 1.97903 1.89831 1.89886 1.90455 1.91668 1.97012 1.93966 1.83264 2.00140 1.84461 1.86088 1.94278 1.93826 1.92079 1.88899 1.88546 1.88574 1.96363 1.90538 1.94601 1.87276 1.89368 1.87912 1.94921 1.94179 1.91655 1.88430 1.88359 1.88627 2.02523 2.05087 2.20353 2.19268 2.06574 2.02379 2.11263 2.12452 2.04561 1.92500 2.14088 2.21717 2.08734 2.05764 2.13803 2.12573 2.07349 2.08395 2.00085 2.12517 2.15715 2.06028 2.10831 2.11459 2.07194 2.10399 2.10725 2.07320 2.08528 2.12470 1.44502 -0.83187 -2.83729 3.06868 0.00977 -0.80632 2.42002 2.23522 -0.82163 -0.01438 3.11037 -3.06615 0.05859 -0.00226 3.13461 0.01211 -3.11172 -0.00605 3.14036 1.10672 -2.93118 -0.88693 -0.98504 1.26025 -2.97869 -3.12280 -0.87751 1.16674 -1.07577 1.03024 3.11755 1.06686 -3.11032 -1.02301 -3.12533 -1.01932 1.06799 -1.18061 3.02557 0.95157 3.03038 0.95337 -1.12063 0.94693 -1.13008 3.07911 1.19597 -0.91090 -2.99836 -3.05899 1.11733 -0.97014 -0.97902 -3.08589 1.10983 1.07145 -2.16337 -1.18900 1.85936 3.05925 -0.17558 3.06748 -0.02449 0.02034 -3.07163 -2.11327 1.06034 0.97975 -2.12983 0.03786 -3.12420 -3.13435 -0.01322 3.12292 -0.01176 0.01217 -3.12251 3.12722 -0.00872 0.00577 -3.13018 -0.00384 -3.14150 3.13081 -0.00685 -3.14015 0.00326 -0.00422 3.13918 3.13923 -0.00419 -0.00630 3.13346 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001087 0.000292 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.194746e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7629 1.7625 1.4378 0.9722 1.3678 1.4307 1.3488 1.3202 1.3248 1.3622 1.5642 1.5401 1.5376 1.5384 1.5168 1.0881 1.0927 1.0946 1.0938 1.0915 1.094 1.0927 1.093 1.0944 1.0937 1.3366 1.4758 1.0863 1.4006 1.4016 1.0779 1.3905 1.3902 1.0832 1.0787 1.3897 1.0814 1.3904 1.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 107.9084 121.9826 109.164 128.6514 102.8344 103.063 106.8388 113.3905 108.7691 108.7954 109.1222 109.8169 112.8769 111.1298 105.0066 114.6753 105.6903 106.6186 111.3134 111.0525 110.0546 108.2303 108.0292 108.045 112.5098 109.1696 111.4981 107.2994 108.4997 107.6658 111.6818 111.2579 109.8104 107.962 107.9215 108.0742 116.0361 117.5069 126.2543 125.6305 118.3592 115.9543 121.0444 121.7257 117.2058 110.2923 122.6659 127.034 119.5962 117.8947 122.4992 121.795 118.8026 119.4012 114.6402 121.7631 123.596 118.0462 120.7962 121.1568 118.7138 120.549 120.7369 118.786 119.4784 121.7355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 82.7927 -47.6616 -162.5619 175.8047 0.5525 -46.1756 138.6703 128.0789 -47.0753 -0.8329 178.2174 -175.6752 3.3751 -0.1083 179.5951 0.7141 -178.2843 -0.3734 179.9293 63.4159 -167.9441 -50.8164 -56.4304 72.2095 -170.6628 -178.9171 -50.2772 66.8505 -61.6248 59.0389 178.6334 61.1372 -178.1991 -58.6047 -179.0594 -58.3957 61.1987 -67.6262 173.371 54.5399 173.6488 54.646 -64.1851 54.278 -64.7249 176.444 68.5341 -52.1809 -171.7835 -175.2574 64.0277 -55.575 -56.0868 -176.8018 63.5956 61.388 -123.9432 -68.1215 106.5473 175.2817 -10.0495 175.7598 -1.3975 1.1607 -175.9966 -121.0677 60.7669 56.1503 -122.0152 2.1665 -179.0057 -179.588 -0.7602 178.9319 -0.673 0.6992 -178.9057 179.1786 -0.498 0.3319 -179.3447 -0.2198 -179.9961 179.3828 -0.3935 -179.9159 0.1873 -0.2404 179.8627 179.8626 -0.2413 -0.3616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0500014398 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 309.0859999999998 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2.839463 2.865608 7.253752 6.856566 8.101651 8.482830 6.397098 6.028802 6.891175 7.715976 5.401028 5.688565 4.658475 3.424155 7.159348 2.154633 3.870901 8.927400 1.081390 3.410060 2.157720 5.334811 7.730697 6.206609 7.385238 7.719261 8.174548 8.483570 5.380901 4.432256 5.957613 4.940878 7.854486 6.535697 4.954042 9.990133 0.000000 5.619764 2.874917 5.528582 6.641019 7.354843 8.773338 6.113658 5.072683 6.139954 7.543738 6.143154 5.272074 4.664577 3.417955 7.624842 3.857172 2.152332 8.564352 3.407706 1.082006 2.154453 4.079119 6.423448 5.305302 7.032585 7.882795 8.266686 7.801333 6.522345 5.271843 6.979023 5.390004 6.332737 7.592754 2.471962 9.429383 4.303433 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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0.4544853 0.1489325 0.1356581 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= 1.04D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 7.84D-07 NBFU= 578 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= 594 594 594 594 594 MxSgAt= 38 MxSgA2= 38. 1 -6.02365545e-01 -2.43056169e-01 3.94708998e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004568787 -0.010591162 -0.010273991 0.015104612 0.003976195 -0.001095628 -0.005178385 0.010669248 0.009775828 0.010493101 -0.001048892 -0.003283045 -0.004891437 0.014987237 0.009941358 -0.011095213 -0.010748812 -0.003119414 -0.000759016 0.001068976 -0.002388597 0.010956329 -0.006353116 -0.007184623 0.001501590 0.005448071 -0.001200591 -0.005792114 -0.001032104 -0.001817810 0.003528237 -0.003241034 -0.004202269 0.004628899 0.001263819 0.001620421 0.001068182 -0.001805057 0.002704174 -0.003042254 -0.000884731 0.001618380 0.010363909 -0.009694092 -0.009019220 0.003107145 0.004468413 0.004134626 -0.001292027 0.002932712 0.004046149 -0.016737059 0.001825730 0.004951827 0.003264087 -0.002062705 -0.003527716 0.000583199 0.003214380 0.003827413 -0.007721876 -0.001941569 0.000209058 -0.002113490 0.000220243 0.000200523 -0.001198081 0.000202042 0.001585419 0.001653375 -0.000436905 0.000736118 -0.000601092 -0.000166552 -0.001701545 0.000812992 -0.001661203 0.001519154 0.000420349 0.000935547 -0.001677069 0.000200264 0.000397476 0.002240176 -0.000716987 -0.000833963 0.001176049 0.001136006 0.000050837 0.001271969 -0.000847663 0.001028627 -0.001412509 -0.000178968 -0.000392135 -0.001178307 -0.002532513 -0.001443320 0.000884178 0.000731795 0.000775035 0.000287367 -0.001115889 0.000232937 0.000169473 -0.000638515 0.000167555 0.000210500 0.000433261 -0.000210966 -0.000441192 0.001034035 0.000683238 0.000413367 0.016737059 0.004825610 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.01575707295 -1742.01576128328 -0.000004210328 -1742.01576127334 0.000000009931 -1742.01576134508 -0.000000071733 -1742.01576134658 -0.000000001500 -1742.01576134744 -0.000000000868 -1742.01576134743 0.000000000014 -1742.01576134737 0.000000000060 -1742.01576134751 -0.000000000142 -1742.01576135 9 1.736284232636e+03 -8.031448652643e+03 2.585840478844e+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) PT137438.900S Mon Jul 5 19:18:09 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 0.293122 0.374026 -0.272316 0.235954 -0.105725 -0.243799 0.678540 -0.136134 -0.542778 -0.716965 -0.659313 -0.894512 -0.905966 0.597947 0.006423 0.200325 -0.445975 -0.052214 -0.445886 -0.621209 0.579596 0.178868 0.157589 0.149638 0.156536 0.155966 0.162425 0.171528 0.164367 0.166822 0.160508 0.210043 0.285312 0.206022 0.184712 0.180349 0.199768 0.186407 -0.00000 -101.56494 -101.56433 -19.12722 -14.41830 -14.35667 -14.32302 -10.25417 -10.25192 -10.25133 -10.23784 -10.23391 -10.23313 -10.21231 -10.20193 -10.19891 -10.19642 -10.19474 -10.18384 -10.14994 -10.14914 -10.14885 -9.47971 -9.47889 -7.24420 -7.24341 -7.23464 -7.23416 -7.23380 -7.23340 -1.09932 -1.02922 -0.92724 -0.91856 -0.88445 -0.86988 -0.84066 -0.81919 -0.79833 -0.76102 -0.74591 -0.69142 -0.68221 -0.68002 -0.66254 -0.64079 -0.63219 -0.60768 -0.58742 -0.55369 -0.53762 -0.53434 -0.50585 -0.49629 -0.48774 -0.47430 -0.46704 -0.46303 -0.45111 -0.44649 -0.44309 -0.43307 -0.42937 -0.41872 -0.41105 -0.39284 -0.38580 -0.38278 -0.37799 -0.37370 -0.36912 -0.36359 -0.35982 -0.34797 -0.33674 -0.33193 -0.32837 -0.32468 -0.32419 -0.31354 -0.30465 -0.29641 -0.28437 -0.27695 -0.26804 -0.24777 -0.05297 -0.03713 -0.02633 -0.01124 0.00152 0.00453 0.01142 0.01589 0.01883 0.02464 0.02685 0.03384 0.03771 0.04181 0.04402 0.04553 0.05158 0.05441 0.05692 0.06092 0.06921 0.07183 0.07365 0.07779 0.08090 0.08456 0.08701 0.09267 0.09854 0.10130 0.10567 0.10744 0.11051 0.11469 0.11778 0.12117 0.12124 0.12396 0.13064 0.13542 0.13773 0.13988 0.14356 0.14622 0.14715 0.15329 0.15764 0.15910 0.16043 0.16503 0.16847 0.17099 0.17402 0.17674 0.18035 0.18538 0.18589 0.19013 0.19199 0.19526 0.20139 0.20304 0.20440 0.20861 0.20923 0.21096 0.21398 0.21806 0.21920 0.22173 0.22547 0.22764 0.23249 0.23445 0.23627 0.23864 0.24056 0.24217 0.24725 0.24894 0.25295 0.25433 0.26075 0.26486 0.26530 0.27116 0.27319 0.27651 0.27802 0.28105 0.28309 0.28675 0.28779 0.28975 0.29257 0.29841 0.30216 0.30919 0.31183 0.31789 0.32145 0.32344 0.32712 0.32922 0.33053 0.33730 0.33864 0.34571 0.35546 0.35785 0.36255 0.36551 0.37361 0.38201 0.39031 0.39906 0.40512 0.41205 0.42101 0.42606 0.43034 0.43582 0.43804 0.45002 0.45239 0.45921 0.46498 0.46912 0.47591 0.48429 0.49088 0.49820 0.50808 0.51237 0.51971 0.52140 0.53500 0.54405 0.55589 0.56047 0.56700 0.57159 0.57525 0.58583 0.58727 0.59307 0.60046 0.60295 0.60854 0.61025 0.62186 0.62764 0.63230 0.63416 0.64073 0.65174 0.65519 0.65935 0.66543 0.66941 0.67396 0.67970 0.68361 0.68930 0.69150 0.70158 0.70477 0.70751 0.71817 0.72256 0.72660 0.72946 0.73635 0.74030 0.74851 0.75328 0.75954 0.76341 0.76904 0.78144 0.78502 0.78890 0.79992 0.81373 0.81908 0.82247 0.83619 0.84192 0.85040 0.85535 0.85796 0.86153 0.86340 0.87758 0.87972 0.88394 0.89116 0.89810 0.90043 0.90390 0.90459 0.91118 0.92198 0.92968 0.93446 0.93786 0.94665 0.95864 0.96037 0.96613 0.97396 0.97898 0.98310 1.00061 1.01029 1.02048 1.02617 1.03352 1.04412 1.05705 1.06552 1.07175 1.07881 1.09263 1.10736 1.11693 1.12084 1.13429 1.14971 1.15232 1.16706 1.18721 1.19216 1.19648 1.20771 1.21500 1.23499 1.24445 1.25345 1.26012 1.26824 1.27556 1.29386 1.31481 1.31736 1.32245 1.34438 1.35178 1.36804 1.37325 1.39774 1.41564 1.43066 1.44690 1.46412 1.46741 1.47583 1.48802 1.50041 1.51073 1.52042 1.53120 1.53790 1.54211 1.55320 1.56034 1.56370 1.56692 1.57204 1.58808 1.59371 1.60442 1.61215 1.61815 1.62574 1.63633 1.65022 1.66212 1.66707 1.67611 1.67707 1.69653 1.70173 1.70588 1.72452 1.72664 1.73242 1.74847 1.75554 1.76774 1.76945 1.77515 1.78832 1.80158 1.80301 1.81348 1.82803 1.83189 1.84641 1.85201 1.86555 1.86902 1.87803 1.88504 1.90223 1.91267 1.91438 1.92904 1.93497 1.95058 1.95906 1.97242 1.97785 1.98841 2.00073 2.01599 2.02650 2.02866 2.04948 2.05337 2.06632 2.07460 2.09514 2.11981 2.13004 2.13760 2.14392 2.16185 2.16944 2.18879 2.19553 2.21119 2.24113 2.25111 2.26424 2.27234 2.27780 2.28995 2.30575 2.32409 2.32607 2.34657 2.35588 2.37700 2.38927 2.39637 2.41392 2.42280 2.43584 2.45826 2.46047 2.46281 2.47406 2.48729 2.49633 2.51898 2.53335 2.54525 2.55037 2.55355 2.56007 2.56648 2.56937 2.58451 2.58600 2.59986 2.60405 2.60582 2.62191 2.63214 2.65051 2.66378 2.67110 2.69062 2.69285 2.69673 2.71347 2.72623 2.74351 2.74910 2.76266 2.77274 2.77816 2.78010 2.79417 2.79865 2.81355 2.81965 2.83220 2.83456 2.84235 2.85305 2.85630 2.87549 2.88200 2.89553 2.91754 2.92533 2.94038 2.95321 2.96533 3.00307 3.02264 3.03983 3.05628 3.06552 3.07789 3.10087 3.11841 3.12277 3.13570 3.15588 3.16061 3.18721 3.19052 3.22115 3.24428 3.25543 3.27873 3.30335 3.32394 3.33535 3.35473 3.45933 3.47774 3.53491 3.55784 3.56320 3.63245 3.64201 3.68545 3.70364 3.73638 3.78690 3.79743 3.80512 3.81843 3.83358 3.84090 3.84681 3.86968 3.87377 3.90529 3.92425 3.93384 4.01448 4.05050 4.06467 4.12975 4.15091 4.19815 4.26227 4.30874 4.31602 4.42229 4.47611 4.66808 4.80920 4.82433 5.14071 5.20038 5.41944 5.42842 5.67433 9.77066 9.81909 23.49118 23.73337 23.81043 23.84033 23.88391 23.93420 23.94185 23.95087 23.99263 24.00564 24.01255 24.02507 24.06764 24.14653 24.25221 25.82904 25.95744 26.10894 26.29387 26.58189 26.76974 35.49466 35.53235 35.69177 49.96761 215.76190 215.81902 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 0.321747 0.383166 -0.286420 0.229235 -0.114776 -0.242207 0.725732 -0.393482 -0.574329 -0.694957 -0.675440 -0.654157 -1.434043 1.450791 -0.029791 -0.386404 -0.471230 -0.041230 -0.348345 -0.522363 0.650625 0.181575 0.158165 0.149654 0.157831 0.152607 0.162379 0.169597 0.160009 0.169411 0.160985 0.215114 0.285283 0.212828 0.189967 0.187778 0.205775 0.188920 -0.00000 -6.13813802e-01 -2.86458183e-01 3.87764589e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.5602 -0.7281 0.9856 1.9838 -155.6265 -148.6252 -140.1560 4.0388 2.8906 3.2156 -7.4906 -0.4893 7.9799 4.0388 2.8906 3.2156 19.1194 -7.3335 5.9598 -38.8825 40.4476 -11.2487 -10.6370 -0.0369 10.4194 19.2853 -7928.2426 -2156.4426 -1215.4223 285.4498 -240.4404 50.8861 -12.0446 19.2414 -20.6279 -1798.9776 -1439.0209 -542.0770 -14.7934 30.2145 -23.4957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1742.0157613 5.421E-9 1.208E-5 -5.6757698,-0.5048997,6.1806695,-2.8693164,1.9794327,-2.2444173 C01 [X(C15H17Cl2N3O1)] 0.6215583 -0.3004937 -0.3640823 -0.000003904 -0.000007332 -0.000011539 0.000008090 -0.000001222 0.000004344 0.000008871 0.000008546 0.000006559 0.000014072 -0.000003523 -0.000030566 -0.000018749 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-0.000003573 -0.000001197 -0.000004569 0.000005743 -0.000002872 -0.000008327 0.000003240 0.000004871 -0.000008030 -0.000002095 -0.000004045 0.000001790 -0.000004107 -0.000000758 -0.000007116 -0.000000765 0.000001493 0.000002626 -0.000000265 -0.000006151 0.000001857 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:1.3672,-2.3102,-1.3805;5.5203,.6817,.3877;-2.0183,2.1419,1.2368;-2.6422,-.711,.6338;-3.6948,-.1208,1.2778;-4.3707,-1.9974,.2197;-1.7147,1.7136,-1.2101;-1.3034,1.3674,.2588;-1.322,3.1836,-1.4487;-3.2207,1.5537,-1.4761;-.917,.8164,-2.172;-1.344,-.1109,.5961;-.2879,-.9136,.7596;1.1265,-.5033,.6654;-3.0757,-1.8214,.0027;1.99,-1.0956,-.2649;1.6724,.4624,1.522;-4.7001,-.9298,.9991;3.3322,-.7468,-.366;3.01,.8342,1.4489;3.8223,.223,.5003;-.2657,1.6802,.3554;-1.8572,3.8527,-.7706;-.2478,3.3327,-1.2999;-1.5658,3.4752,-2.4743;-3.5445,.5123,-1.4324;-3.4494,1.9237,-2.48;-3.8165,2.1321,-.7658;-1.2239,-.2299,-2.0963;.1564,.8691,-1.9655;-1.0806,1.1412,-3.2034;-.4656,-1.9708,.9351;-2.8783,1.714,1.3866;-2.428,-2.4399,-.5972;1.0319,.9241,2.2636;-5.696,-.7473,1.3715;3.9719,-1.2145,-1.1018;3.4104,1.5821,2.1205; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_E CONF1 water 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:1.3672,-2.3102,-1.3805;5.5203,.6817,.3877;-2.0183,2.1419,1.2368;-2.6423,-.711,.6338;-3.6948,-.1208,1.2778;-4.3707,-1.9974,.2197;-1.7147,1.7136,-1.2101;-1.3034,1.3674,.2588;-1.322,3.1836,-1.4487;-3.2207,1.5537,-1.4761;-.917,.8164,-2.172;-1.344,-.1109,.5961;-.2879,-.9136,.7596;1.1265,-.5033,.6654;-3.0757,-1.8214,.0027;1.99,-1.0956,-.2649;1.6724,.4624,1.522;-4.7001,-.9298,.9991;3.3322,-.7468,-.366;3.01,.8342,1.4489;3.8223,.223,.5003;-.2657,1.6802,.3554;-1.8572,3.8527,-.7706;-.2478,3.3327,-1.2999;-1.5657,3.4752,-2.4743;-3.5445,.5123,-1.4324;-3.4494,1.9237,-2.48;-3.8165,2.1321,-.7658;-1.2239,-.2299,-2.0963;.1564,.8691,-1.9655;-1.0806,1.1412,-3.2034;-.4656,-1.9708,.9351;-2.8783,1.714,1.3866;-2.428,-2.4399,-.5972;1.0319,.9241,2.2636;-5.696,-.7473,1.3715;3.9719,-1.2145,-1.1018;3.4104,1.5821,2.1205; Optimization diniconazole_E CONF1 water 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_E/water/CONF1/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 1.7629 1.7625 1.4378 0.9722 1.3678 1.4307 1.3488 1.3202 1.3248 1.3622 1.5642 1.5401 1.5376 1.5384 1.5168 1.0881 1.0927 1.0946 1.0938 1.0915 1.094 1.0927 1.093 1.0944 1.0937 1.3366 1.4758 1.0863 1.4006 1.4016 1.0779 1.3905 1.3902 1.0832 1.0787 1.3897 1.0814 1.3904 1.082 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 20 107.9084 121.9826 109.164 128.6514 102.8344 103.063 106.8388 113.3905 108.7691 108.7954 109.1222 109.8169 112.8769 111.1298 105.0066 114.6753 105.6903 106.6186 111.3134 111.0525 110.0546 108.2303 108.0292 108.045 112.5098 109.1696 111.4981 107.2994 108.4997 107.6658 111.6818 111.2579 109.8104 107.962 107.9215 108.0742 116.0361 117.5069 126.2543 125.6305 118.3592 115.9543 121.0444 121.7257 117.2058 110.2923 122.6659 127.034 119.5962 117.8947 122.4992 121.795 118.8026 119.4012 114.6402 121.7631 123.596 118.0462 120.7962 121.1568 118.7138 120.549 120.7369 118.786 119.4784 121.7355 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 82.7927 -47.6616 -162.5619 175.8047 0.5525 -46.1756 138.6703 128.0789 -47.0753 -0.8329 178.2174 -175.6752 3.3751 -0.1083 179.5951 0.7141 -178.2843 -0.3734 179.9293 63.4159 -167.9441 -50.8164 -56.4304 72.2095 -170.6628 -178.9171 -50.2772 66.8505 -61.6248 59.0389 178.6334 61.1372 -178.1991 -58.6047 -179.0594 -58.3957 61.1987 -67.6262 173.371 54.5399 173.6488 54.646 -64.1851 54.278 -64.7249 176.444 68.5341 -52.1809 -171.7835 -175.2574 64.0277 -55.575 -56.0868 -176.8018 63.5956 61.388 -123.9432 -68.1215 106.5473 175.2817 -10.0495 175.7598 -1.3975 1.1607 -175.9966 -121.0677 60.7669 56.1503 -122.0152 2.1665 -179.0057 -179.588 -0.7602 178.9319 -0.673 0.6992 -178.9057 179.1786 -0.498 0.3319 -179.3447 -0.2198 -179.9961 179.3828 -0.3935 -179.9159 0.1873 -0.2404 179.8627 179.8626 -0.2413 -0.3616 179.5345 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00192 0.00372 0.00383 0.00500 0.00570 0.00671 0.00962 0.01092 0.01587 0.01691 0.01747 0.01819 0.02167 0.02265 0.02268 0.02481 0.02541 0.02740 0.02921 0.03008 0.03015 0.03267 0.03706 0.04423 0.04467 0.04498 0.04516 0.04600 0.04661 0.04705 0.04854 0.05202 0.05805 0.06232 0.07141 0.07306 0.07782 0.11057 0.11288 0.11793 0.11814 0.11868 0.11892 0.12269 0.12341 0.12682 0.13403 0.13984 0.14194 0.14378 0.14558 0.15178 0.15333 0.15346 0.15870 0.17334 0.17626 0.17949 0.18088 0.18582 0.18772 0.19571 0.19694 0.22248 0.22390 0.22654 0.24802 0.24940 0.25264 0.25580 0.27172 0.27509 0.28177 0.30152 0.31166 0.32588 0.32875 0.32995 0.33061 0.33144 0.33181 0.33364 0.33420 0.33686 0.34061 0.34103 0.34223 0.35322 0.35915 0.36063 0.36287 0.36458 0.37061 0.37350 0.37626 0.40377 0.41048 0.42053 0.43106 0.43618 0.46255 0.46642 0.47034 0.49433 0.50380 0.52678 0.56787 0.63764 Angle between quadratic step and forces= 69.83 degrees. 1 2 0.00041904 0.00000011 0.00000007 0.00000001 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 3.33134 3.33056 2.71707 1.83716 2.58484 2.70361 2.54880 2.49482 2.50360 2.57415 2.95590 2.91038 2.90571 2.90711 2.86639 2.05626 2.06487 2.06858 2.06689 2.06258 2.06740 2.06493 2.06539 2.06811 2.06675 2.52579 2.78880 2.05279 2.64684 2.64857 2.03688 2.62758 2.62712 2.04692 2.03854 2.62617 2.04353 2.62743 2.04469 1.88336 2.12900 1.90527 2.24539 1.79480 1.79879 1.86469 1.97904 1.89838 1.89884 1.90454 1.91667 1.97007 1.93958 1.83271 2.00146 1.84464 1.86085 1.94279 1.93823 1.92081 1.88898 1.88546 1.88574 1.96367 1.90537 1.94601 1.87273 1.89368 1.87912 1.94921 1.94182 1.91655 1.88429 1.88359 1.88625 2.02521 2.05088 2.20355 2.19267 2.06576 2.02378 2.11262 2.12451 2.04563 1.92496 2.14092 2.21716 2.08735 2.05765 2.13801 2.12572 2.07350 2.08394 2.00085 2.12517 2.15716 2.06030 2.10829 2.11459 2.07195 2.10398 2.10726 2.07321 2.08529 2.12469 1.44501 -0.83185 -2.83724 3.06837 0.00964 -0.80592 2.42025 2.23540 -0.82162 -0.01454 3.11048 -3.06611 0.05891 -0.00189 3.13453 0.01246 -3.11165 -0.00652 3.14036 1.10682 -2.93118 -0.88691 -0.98490 1.26029 -2.97863 -3.12269 -0.87750 1.16676 -1.07556 1.03042 3.11774 1.06705 -3.11016 -1.02284 -3.12518 -1.01920 1.06812 -1.18030 3.02589 0.95190 3.03074 0.95375 -1.12024 0.94733 -1.12966 3.07953 1.19615 -0.91073 -2.99819 -3.05882 1.11749 -0.96997 -0.97890 -3.08577 1.10995 1.07142 -2.16322 -1.18894 1.85960 3.05924 -0.17540 3.06759 -0.02439 0.02026 -3.07172 -2.11303 1.06058 0.98001 -2.12957 0.03781 -3.12424 -3.13440 -0.01327 3.12295 -0.01175 0.01220 -3.12249 3.12726 -0.00869 0.00579 -3.13016 -0.00384 -3.14152 3.13082 -0.00687 -3.14012 0.00327 -0.00420 3.13920 3.13919 -0.00421 -0.00631 3.13347 0.00001 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00003 -0.00001 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-0.00002 0.00000 -0.00012 -0.00006 -0.00004 -0.00008 -0.00002 -0.00000 -0.00032 -0.00029 -0.00029 -0.00029 -0.00026 -0.00026 -0.00026 -0.00023 -0.00023 -0.00051 -0.00055 -0.00054 -0.00057 -0.00060 -0.00060 -0.00059 -0.00062 -0.00062 -0.00020 -0.00022 -0.00021 -0.00018 -0.00020 -0.00019 -0.00016 -0.00018 -0.00017 0.00005 -0.00019 0.00001 -0.00023 0.00006 -0.00017 -0.00000 -0.00002 0.00024 0.00022 -0.00061 -0.00055 -0.00059 -0.00053 0.00013 0.00009 0.00007 0.00004 -0.00007 -0.00001 -0.00002 0.00005 -0.00006 -0.00005 -0.00002 -0.00002 -0.00002 0.00003 -0.00008 -0.00004 -0.00005 -0.00001 -0.00005 -0.00002 0.00007 0.00003 0.00002 -0.00001 3.33142 3.33061 2.71706 1.83713 2.58484 2.70359 2.54873 2.49480 2.50358 2.57411 2.95591 2.91040 2.90575 2.90710 2.86636 2.05627 2.06487 2.06856 2.06689 2.06260 2.06739 2.06491 2.06539 2.06811 2.06674 2.52580 2.78876 2.05279 2.64685 2.64859 2.03689 2.62758 2.62711 2.04692 2.03854 2.62617 2.04352 2.62742 2.04469 1.88334 2.12904 1.90523 2.24542 1.79482 1.79878 1.86473 1.97904 1.89831 1.89885 1.90455 1.91668 1.97011 1.93967 1.83265 2.00135 1.84460 1.86093 1.94278 1.93827 1.92079 1.88898 1.88545 1.88573 1.96361 1.90540 1.94602 1.87276 1.89368 1.87910 1.94924 1.94178 1.91655 1.88431 1.88357 1.88627 2.02522 2.05086 2.20355 2.19273 2.06571 2.02377 2.11263 2.12455 2.04559 1.92501 2.14087 2.21717 2.08734 2.05761 2.13806 2.12574 2.07349 2.08394 2.00084 2.12519 2.15715 2.06025 2.10832 2.11460 2.07194 2.10399 2.10725 2.07319 2.08527 2.12472 1.44488 -0.83193 -2.83743 3.06885 0.00973 -0.80650 2.41988 2.23529 -0.82151 -0.01439 3.11036 -3.06639 0.05835 -0.00219 3.13460 0.01216 -3.11167 -0.00613 3.14037 1.10674 -2.93119 -0.88691 -0.98501 1.26024 -2.97866 -3.12278 -0.87753 1.16676 -1.07587 1.03014 3.11745 1.06676 -3.11042 -1.02310 -3.12544 -1.01943 1.06789 -1.18081 3.02535 0.95136 3.03017 0.95315 -1.12084 0.94674 -1.13028 3.07891 1.19595 -0.91094 -2.99840 -3.05900 1.11729 -0.97016 -0.97906 -3.08595 1.10978 1.07147 -2.16340 -1.18893 1.85937 3.05931 -0.17557 3.06759 -0.02441 0.02050 -3.07150 -2.11364 1.06003 0.97941 -2.13010 0.03794 -3.12415 -3.13433 -0.01323 3.12288 -0.01175 0.01219 -3.12245 3.12720 -0.00875 0.00577 -3.13017 -0.00385 -3.14150 3.13074 -0.00690 -3.14017 0.00326 -0.00425 3.13918 3.13926 -0.00418 -0.00629 3.13345 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000007 0.001725 0.000419 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.859666e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7629 1.7625 1.4378 0.9722 1.3678 1.4307 1.3488 1.3202 1.3248 1.3622 1.5642 1.5401 1.5376 1.5384 1.5168 1.0881 1.0927 1.0946 1.0938 1.0915 1.094 1.0927 1.093 1.0944 1.0937 1.3366 1.4758 1.0863 1.4006 1.4016 1.0779 1.3905 1.3902 1.0832 1.0787 1.3897 1.0814 1.3904 1.082 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 107.9084 121.9826 109.164 128.6514 102.8344 103.063 106.8388 113.3905 108.7691 108.7954 109.1222 109.8169 112.8769 111.1298 105.0066 114.6753 105.6903 106.6186 111.3134 111.0525 110.0546 108.2303 108.0292 108.045 112.5098 109.1696 111.4981 107.2994 108.4997 107.6658 111.6818 111.2579 109.8104 107.962 107.9215 108.0742 116.0361 117.5069 126.2543 125.6305 118.3592 115.9543 121.0444 121.7257 117.2058 110.2923 122.6659 127.034 119.5962 117.8947 122.4992 121.795 118.8026 119.4012 114.6402 121.7631 123.596 118.0462 120.7962 121.1568 118.7138 120.549 120.7369 118.786 119.4784 121.7355 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 82.7927 -47.6616 -162.5619 175.8047 0.5525 -46.1756 138.6703 128.0789 -47.0753 -0.8329 178.2174 -175.6752 3.3751 -0.1083 179.5951 0.7141 -178.2843 -0.3734 179.9293 63.4159 -167.9441 -50.8164 -56.4304 72.2095 -170.6628 -178.9171 -50.2772 66.8505 -61.6248 59.0389 178.6334 61.1372 -178.1991 -58.6047 -179.0594 -58.3957 61.1987 -67.6262 173.371 54.5399 173.6488 54.646 -64.1851 54.278 -64.7249 176.444 68.5341 -52.1809 -171.7835 -175.2574 64.0277 -55.575 -56.0868 -176.8018 63.5956 61.388 -123.9432 -68.1215 106.5473 175.2817 -10.0495 175.7598 -1.3975 1.1607 -175.9966 -121.0677 60.7669 56.1503 -122.0152 2.1665 -179.0057 -179.588 -0.7602 178.9319 -0.673 0.6992 -178.9057 179.1786 -0.498 0.3319 -179.3447 -0.2198 -179.9961 179.3828 -0.3935 -179.9159 0.1873 -0.2404 179.8627 179.8626 -0.2413 -0.3616 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1967.3505592015 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 -0.0500030643 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.415357 0.000000 6.175243 7.725537 0.000000 4.763472 8.284166 2.981974 0.000000 6.122438 9.292707 2.816426 1.367838 0.000000 5.965111 10.248807 4.868487 2.194046 2.257879 0.000000 5.071357 7.480855 2.502526 3.184160 3.670872 4.782261 0.000000 4.831636 6.859316 1.437813 2.500547 2.995264 4.553178 1.564195 0.000000 6.117052 7.513221 2.963320 4.609479 4.897200 6.238615 1.540108 2.492856 0.000000 5.999023 8.979940 3.025150 3.148864 3.257755 4.099842 1.537637 2.592435 2.502445 0.000000 3.952206 6.928869 3.819614 3.630648 4.527179 5.056223 1.538374 2.522259 2.508144 2.516898 0.000000 4.011833 6.913093 2.437301 1.430691 2.447633 3.586255 2.593934 1.516829 3.877502 3.253760 2.950325 0.000000 3.044674 6.034810 3.543784 2.366372 3.536085 4.258549 3.580193 2.546588 4.767887 4.437064 3.461639 1.336590 0.000000 2.740159 4.559243 4.148980 3.774629 4.875101 5.714070 4.062648 3.093503 4.904892 5.264621 3.737470 2.502508 1.475769 0.000000 4.678824 8.961283 4.283592 1.348767 2.213913 1.324849 3.977346 3.657172 5.498318 3.687734 4.043113 2.505298 3.027965 4.453658 0.000000 1.762869 4.005960 5.366852 4.734257 5.970514 6.442574 4.744454 4.145755 5.539110 5.969694 3.967790 3.581435 2.504327 1.400647 5.124390 0.000000 4.025544 4.017590 4.064951 4.558743 5.404328 6.653267 4.527986 3.357149 5.019594 5.841455 4.525066 3.207029 2.513484 1.401562 5.483476 2.391902 0.000000 6.661870 10.364753 4.084649 2.101473 1.320203 1.362183 4.558561 4.166843 5.858566 3.805660 5.236062 3.477980 4.418732 5.851773 2.103941 6.810494 6.543791 0.000000 2.708257 2.719635 6.288185 6.057611 7.243784 7.825716 5.677780 5.133138 6.187174 7.033133 4.874510 4.816325 3.794736 2.447031 6.507794 1.390457 2.789522 8.149537 0.000000 4.537791 2.729677 5.199934 5.916075 6.774628 8.000231 5.492442 4.506278 5.716829 6.920665 5.341637 4.536322 3.795557 2.439321 6.795529 2.775178 1.390210 7.922138 2.428400 0.000000 3.997797 1.762457 6.191716 6.533048 7.565022 8.493217 5.983816 5.257489 6.247180 7.435132 5.473092 5.178015 4.272382 2.796799 7.211768 2.383645 2.392303 8.614512 1.389708 1.390377 0.000000 4.647963 5.871657 2.015321 3.382798 3.981586 5.513085 2.133380 1.088124 2.574922 3.478829 2.749177 2.104487 2.625264 2.608175 4.503515 3.630188 2.569181 5.185605 4.399519 3.555595 4.342416 0.000000 6.982142 8.113165 2.642341 4.839007 4.833366 6.443767 2.188427 2.746450 1.092682 2.764504 3.473776 4.223886 5.246120 5.471705 5.854765 6.288226 5.404446 5.838359 6.946076 6.142232 6.859000 2.918890 0.000000 5.870055 6.568629 3.314705 5.081743 5.518425 6.907781 2.186638 2.721485 1.094645 3.468997 2.745959 4.081057 4.719598 4.524012 6.021499 5.068416 4.459751 6.578552 5.507333 4.940891 5.429261 2.339009 1.772166 0.000000 6.577962 8.136708 3.969125 5.323814 5.616223 6.713745 2.173363 3.461406 1.093753 2.725292 2.753445 4.726122 5.599318 5.738866 6.038958 6.198098 5.960942 6.425896 6.801416 6.580574 6.961014 3.594250 1.769191 1.770956 0.000000 5.665185 9.247276 3.479899 2.565129 2.787284 3.116211 2.200152 2.934959 3.474972 1.091470 2.746439 3.057023 4.176563 5.220262 2.779491 5.880394 5.995635 3.054061 7.071867 7.167118 7.621627 3.912886 3.800475 4.340554 3.712084 0.000000 6.506538 9.498523 3.988708 4.157960 4.284977 4.848899 2.160085 3.523600 2.678964 1.094020 2.781012 4.246691 5.342317 6.059984 4.508764 6.603776 6.662182 4.670132 7.588840 7.638572 8.040687 4.270168 3.029618 3.691641 2.440388 1.760213 0.000000 6.854406 9.518900 2.691427 3.379504 3.044150 4.281497 2.188570 2.819577 2.791801 1.092715 3.480687 3.605394 4.904499 5.781642 4.095089 6.662130 6.176579 3.642934 7.716932 7.293191 7.974876 3.750859 2.607560 3.802886 3.128635 1.772625 1.765351 0.000000 3.399097 7.244640 4.167253 3.113941 4.183542 4.288428 2.191696 2.846802 3.475744 2.748319 1.092960 2.697688 3.082152 3.636781 3.219902 3.798981 4.686134 4.706951 4.900879 5.623749 5.693109 3.252272 4.338927 3.778763 3.739972 2.525248 3.120624 3.751117 0.000000 3.451989 5.860361 4.074836 4.133475 5.131371 5.786780 2.187494 2.706897 2.794599 3.480405 1.094398 3.126278 3.286614 3.121941 4.643158 3.180249 3.824475 5.967471 3.905751 4.450033 4.465042 2.494552 3.792692 2.583789 3.164882 3.756094 3.791970 4.338021 1.769182 0.000000 4.607318 7.528487 4.647133 4.538052 5.339333 5.691586 2.168671 3.476769 2.703415 2.780989 1.093675 4.009184 4.533912 4.748025 4.799682 4.802758 5.510836 5.920415 5.575634 6.202523 6.212796 3.690437 3.724758 3.019794 2.492846 3.098864 2.597536 3.795908 1.768144 1.771021 0.000000 2.972575 6.570144 4.406448 2.532910 3.737343 3.970171 4.442622 3.507557 5.743102 5.082000 4.198325 2.084664 1.086292 2.182005 2.775617 2.869834 3.291844 4.361075 4.196942 4.495771 4.836147 3.702193 6.225671 5.759340 6.518642 4.609825 5.977687 5.563752 3.576983 4.106737 5.214411 0.000000 6.471124 8.520551 0.972181 2.550112 2.011217 4.166925 2.845428 1.967762 3.552483 2.887561 4.161198 2.511792 3.742662 4.634148 3.801752 5.858444 4.721642 3.234049 6.906293 5.953995 6.921446 2.808902 3.204674 4.093504 4.441903 3.136057 3.914114 2.384907 4.318128 4.599994 4.962645 4.427514 0.000000 3.877422 8.595967 4.952232 2.133150 3.240162 2.153415 4.258640 4.061161 5.794102 4.165303 3.919996 2.832533 2.958143 4.240226 1.077873 4.629974 5.452356 3.160817 6.008360 6.669227 6.882063 4.749578 6.320824 6.210489 6.265387 3.264893 4.860952 4.781158 2.929401 4.415994 4.629550 2.533573 4.625262 0.000000 4.883871 4.870651 3.441157 4.339262 4.940180 6.473081 4.498192 3.109580 4.942369 5.697961 4.846051 3.081702 2.716799 2.144886 5.433386 3.374916 1.083184 6.155686 3.872656 2.141141 3.374408 2.428367 5.111716 4.487512 5.975207 5.896936 6.601745 5.843251 5.042681 4.319123 5.864946 3.519658 4.084479 5.609969 0.000000 7.739809 11.349662 4.678803 3.141772 2.099053 2.155327 5.345169 5.000432 6.522004 4.419332 6.151373 4.466045 5.445091 6.863282 3.145350 7.865943 7.468556 1.078748 9.193823 8.848795 9.607193 6.034311 6.362785 7.311996 7.048257 3.751988 5.197568 4.048664 5.682676 6.928110 6.767450 5.389256 3.741352 4.173709 6.989570 0.000000 2.839463 2.865608 7.253752 6.856566 8.101651 8.482830 6.397098 6.028802 6.891175 7.715976 5.401028 5.688565 4.658475 3.424155 7.159348 2.154633 3.870901 8.927400 1.081390 3.410060 2.157720 5.334811 7.730697 6.206609 7.385238 7.719261 8.174548 8.483570 5.380901 4.432256 5.957613 4.940878 7.854486 6.535697 4.954042 9.990133 0.000000 5.619764 2.874917 5.528582 6.641019 7.354843 8.773338 6.113658 5.072683 6.139954 7.543738 6.143154 5.272074 4.664577 3.417955 7.624842 3.857172 2.152332 8.564352 3.407706 1.082006 2.154453 4.079119 6.423448 5.305302 7.032585 7.882795 8.266686 7.801333 6.522345 5.271843 6.979023 5.390004 6.332737 7.592754 2.471962 9.429383 4.303433 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:-1.4089,-2.3205,1.4736;-5.5947,.6222,-.3001;1.9258,2.0325,-1.3663;2.5574,-.8004,-.6824;3.5964,-.235,-1.3692;4.2922,-2.077,-.2643;1.6765,1.6869,1.0997;1.2316,1.293,-.3472;1.2921,3.1651,1.2977;3.1877,1.5319,1.3372;.8988,.8245,2.1087;1.2616,-.1959,-.6357;.2005,-1.0007,-.7485;-1.2107,-.5836,-.6364;3.0027,-1.8904,-.0243;-2.0542,-1.1421,.3323;-1.7738,.3545,-1.5124;4.6062,-1.037,-1.0861;-3.3931,-.7864,.4517;-3.1086,.7322,-1.4219;-3.9006,.1553,-.4354;.1926,1.6053,-.4309;1.8132,3.8097,.5858;.2152,3.3121,1.1682;1.5595,3.4901,2.3073;3.5084,.4887,1.3211;3.4397,1.9345,2.3227;3.7685,2.0846,.5947;1.2018,-.2246,2.0612;-.1789,.8732,1.9247;1.0861,1.1832,3.1248;.3721,-2.0636,-.8925;2.7813,1.5974,-1.5209;2.3675,-2.4867,.6103;-1.1492,.7894,-2.2832;5.5937,-.8698,-1.4866;-4.017,-1.2275,1.2169;-3.5225,1.4584,-2.1089; 0.4544853 0.1489325 0.1356581 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= 1.04D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 7.84D-07 NBFU= 578 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= 594 594 594 594 594 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1742.01576134742 -1742.01576134750 -0.000000000077 -1742.01576135 2 1.736284232946e+03 -8.031448651536e+03 2.585840477426e+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= 78.3553, EpsInf= 1.7778) 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= 820000000 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= 4.19D-14 1.00D-09 XBig12= 3.07D+02 1.03D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.19D-14 1.00D-09 XBig12= 3.59D+01 7.64D-01. 114 vectors produced by pass 2 Test12= 4.19D-14 1.00D-09 XBig12= 3.92D-01 7.33D-02. 114 vectors produced by pass 3 Test12= 4.19D-14 1.00D-09 XBig12= 2.73D-03 3.88D-03. 114 vectors produced by pass 4 Test12= 4.19D-14 1.00D-09 XBig12= 7.45D-06 2.19D-04. 103 vectors produced by pass 5 Test12= 4.19D-14 1.00D-09 XBig12= 1.55D-08 1.24D-05. 47 vectors produced by pass 6 Test12= 4.19D-14 1.00D-09 XBig12= 2.40D-11 4.21D-07. 3 vectors produced by pass 7 Test12= 4.19D-14 1.00D-09 XBig12= 2.95D-14 1.24D-08. InvSVY: IOpt=1 It= 1 EMax= 1.50D-14 Solved reduced A of dimension 723 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 328.57 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 415.874 -23.631 296.414 -10.692 -45.589 273.425 418.717 -24.268 315.543 -12.620 -57.961 293.353 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT128427.600S Mon Jul 5 21:32:22 2021 -101.56494 -101.56433 -19.12722 -14.41830 -14.35667 -14.32302 -10.25417 -10.25192 -10.25133 -10.23784 -10.23391 -10.23313 -10.21231 -10.20193 -10.19891 -10.19642 -10.19474 -10.18384 -10.14994 -10.14914 -10.14885 -9.47971 -9.47889 -7.24420 -7.24341 -7.23464 -7.23416 -7.23380 -7.23340 -1.09932 -1.02922 -0.92724 -0.91856 -0.88445 -0.86988 -0.84066 -0.81919 -0.79833 -0.76102 -0.74591 -0.69142 -0.68221 -0.68002 -0.66254 -0.64079 -0.63219 -0.60768 -0.58742 -0.55369 -0.53762 -0.53434 -0.50585 -0.49629 -0.48774 -0.47430 -0.46704 -0.46303 -0.45111 -0.44649 -0.44309 -0.43307 -0.42937 -0.41872 -0.41105 -0.39284 -0.38580 -0.38278 -0.37799 -0.37370 -0.36912 -0.36359 -0.35982 -0.34797 -0.33674 -0.33193 -0.32837 -0.32468 -0.32419 -0.31354 -0.30465 -0.29641 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215.76190 215.81902 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 0.321747 0.383166 -0.286420 0.229235 -0.114776 -0.242207 0.725732 -0.393482 -0.574329 -0.694957 -0.675440 -0.654157 -1.434043 1.450791 -0.029791 -0.386404 -0.471230 -0.041230 -0.348345 -0.522363 0.650625 0.181575 0.158165 0.149654 0.157831 0.152607 0.162379 0.169597 0.160009 0.169411 0.160985 0.215114 0.285283 0.212828 0.189967 0.187778 0.205775 0.188920 -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 0.321747 0.383166 -0.001137 0.229235 -0.114776 -0.242207 0.725732 -0.211907 -0.108679 -0.210375 -0.185035 -0.654157 -1.218930 1.450791 0.183037 -0.386404 -0.281262 0.146548 -0.142570 -0.333443 0.650625 0.00000 -6.13813933e-01 -2.86458207e-01 3.87764681e-01 4.15873502e+02 -2.36312536e+01 2.96413515e+02 -1.06917878e+01 -4.55893601e+01 2.73424768e+02 -8.8443 -1.2853 -0.0031 -0.0028 -0.0027 4.5989 27.8904 30.6035 39.0110 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 27.8219 30.5675 38.9438 56.7941 82.7358 95.2528 98.3678 139.8568 154.4568 171.7022 196.9171 222.9014 232.2600 240.8701 264.7195 283.6794 289.8119 303.2173 314.3074 336.4804 358.5949 377.1800 397.2269 407.6157 437.7104 442.1611 464.0287 477.0337 498.8540 536.6961 570.4791 613.6574 648.6360 658.4321 674.1706 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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:1.3672,-2.3102,-1.3805;5.5203,.6817,.3877;-2.0183,2.1419,1.2368;-2.6422,-.711,.6338;-3.6948,-.1208,1.2778;-4.3707,-1.9974,.2197;-1.7147,1.7136,-1.2101;-1.3034,1.3674,.2588;-1.322,3.1836,-1.4487;-3.2207,1.5537,-1.4761;-.917,.8164,-2.172;-1.344,-.1109,.5961;-.2879,-.9136,.7596;1.1265,-.5033,.6654;-3.0757,-1.8214,.0027;1.99,-1.0956,-.2649;1.6724,.4624,1.522;-4.7001,-.9298,.9991;3.3322,-.7468,-.366;3.01,.8342,1.4489;3.8223,.223,.5003;-.2657,1.6802,.3554;-1.8572,3.8527,-.7706;-.2478,3.3327,-1.2999;-1.5658,3.4752,-2.4743;-3.5445,.5123,-1.4324;-3.4494,1.9237,-2.48;-3.8165,2.1321,-.7658;-1.2239,-.2299,-2.0963;.1564,.8691,-1.9655;-1.0806,1.1412,-3.2034;-.4656,-1.9708,.9351;-2.8783,1.714,1.3866;-2.428,-2.4399,-.5972;1.0319,.9241,2.2636;-5.696,-.7473,1.3715;3.9719,-1.2145,-1.1018;3.4104,1.5821,2.1205; Gaussian 16 5-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=Water) 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 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:1.3672,-2.3102,-1.3805;5.5203,.6817,.3877;-2.0183,2.1419,1.2368;-2.6423,-.711,.6338;-3.6948,-.1208,1.2778;-4.3707,-1.9974,.2197;-1.7147,1.7136,-1.2101;-1.3034,1.3674,.2588;-1.322,3.1836,-1.4487;-3.2207,1.5537,-1.4761;-.917,.8164,-2.172;-1.344,-.1109,.5961;-.2879,-.9136,.7596;1.1265,-.5033,.6654;-3.0757,-1.8214,.0027;1.99,-1.0956,-.2649;1.6724,.4624,1.522;-4.7001,-.9298,.9991;3.3322,-.7468,-.366;3.01,.8342,1.4489;3.8223,.223,.5003;-.2657,1.6802,.3554;-1.8572,3.8527,-.7706;-.2478,3.3327,-1.2999;-1.5657,3.4752,-2.4743;-3.5445,.5123,-1.4324;-3.4494,1.9237,-2.48;-3.8165,2.1321,-.7658;-1.2239,-.2299,-2.0963;.1564,.8691,-1.9655;-1.0806,1.1412,-3.2034;-.4656,-1.9708,.9351;-2.8783,1.714,1.3866;-2.428,-2.4399,-.5972;1.0319,.9241,2.2636;-5.696,-.7473,1.3715;3.9719,-1.2145,-1.1018;3.4104,1.5821,2.1205; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/water/CONF1/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction diniconazole_E CONF1 water 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 1967.3505592015 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 -0.0500030643 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.415357 0.000000 6.175243 7.725537 0.000000 4.763472 8.284166 2.981974 0.000000 6.122438 9.292707 2.816426 1.367838 0.000000 5.965111 10.248807 4.868487 2.194046 2.257879 0.000000 5.071357 7.480855 2.502526 3.184160 3.670872 4.782261 0.000000 4.831636 6.859316 1.437813 2.500547 2.995264 4.553178 1.564195 0.000000 6.117052 7.513221 2.963320 4.609479 4.897200 6.238615 1.540108 2.492856 0.000000 5.999023 8.979940 3.025150 3.148864 3.257755 4.099842 1.537637 2.592435 2.502445 0.000000 3.952206 6.928869 3.819614 3.630648 4.527179 5.056223 1.538374 2.522259 2.508144 2.516898 0.000000 4.011833 6.913093 2.437301 1.430691 2.447633 3.586255 2.593934 1.516829 3.877502 3.253760 2.950325 0.000000 3.044674 6.034810 3.543784 2.366372 3.536085 4.258549 3.580193 2.546588 4.767887 4.437064 3.461639 1.336590 0.000000 2.740159 4.559243 4.148980 3.774629 4.875101 5.714070 4.062648 3.093503 4.904892 5.264621 3.737470 2.502508 1.475769 0.000000 4.678824 8.961283 4.283592 1.348767 2.213913 1.324849 3.977346 3.657172 5.498318 3.687734 4.043113 2.505298 3.027965 4.453658 0.000000 1.762869 4.005960 5.366852 4.734257 5.970514 6.442574 4.744454 4.145755 5.539110 5.969694 3.967790 3.581435 2.504327 1.400647 5.124390 0.000000 4.025544 4.017590 4.064951 4.558743 5.404328 6.653267 4.527986 3.357149 5.019594 5.841455 4.525066 3.207029 2.513484 1.401562 5.483476 2.391902 0.000000 6.661870 10.364753 4.084649 2.101473 1.320203 1.362183 4.558561 4.166843 5.858566 3.805660 5.236062 3.477980 4.418732 5.851773 2.103941 6.810494 6.543791 0.000000 2.708257 2.719635 6.288185 6.057611 7.243784 7.825716 5.677780 5.133138 6.187174 7.033133 4.874510 4.816325 3.794736 2.447031 6.507794 1.390457 2.789522 8.149537 0.000000 4.537791 2.729677 5.199934 5.916075 6.774628 8.000231 5.492442 4.506278 5.716829 6.920665 5.341637 4.536322 3.795557 2.439321 6.795529 2.775178 1.390210 7.922138 2.428400 0.000000 3.997797 1.762457 6.191716 6.533048 7.565022 8.493217 5.983816 5.257489 6.247180 7.435132 5.473092 5.178015 4.272382 2.796799 7.211768 2.383645 2.392303 8.614512 1.389708 1.390377 0.000000 4.647963 5.871657 2.015321 3.382798 3.981586 5.513085 2.133380 1.088124 2.574922 3.478829 2.749177 2.104487 2.625264 2.608175 4.503515 3.630188 2.569181 5.185605 4.399519 3.555595 4.342416 0.000000 6.982142 8.113165 2.642341 4.839007 4.833366 6.443767 2.188427 2.746450 1.092682 2.764504 3.473776 4.223886 5.246120 5.471705 5.854765 6.288226 5.404446 5.838359 6.946076 6.142232 6.859000 2.918890 0.000000 5.870055 6.568629 3.314705 5.081743 5.518425 6.907781 2.186638 2.721485 1.094645 3.468997 2.745959 4.081057 4.719598 4.524012 6.021499 5.068416 4.459751 6.578552 5.507333 4.940891 5.429261 2.339009 1.772166 0.000000 6.577962 8.136708 3.969125 5.323814 5.616223 6.713745 2.173363 3.461406 1.093753 2.725292 2.753445 4.726122 5.599318 5.738866 6.038958 6.198098 5.960942 6.425896 6.801416 6.580574 6.961014 3.594250 1.769191 1.770956 0.000000 5.665185 9.247276 3.479899 2.565129 2.787284 3.116211 2.200152 2.934959 3.474972 1.091470 2.746439 3.057023 4.176563 5.220262 2.779491 5.880394 5.995635 3.054061 7.071867 7.167118 7.621627 3.912886 3.800475 4.340554 3.712084 0.000000 6.506538 9.498523 3.988708 4.157960 4.284977 4.848899 2.160085 3.523600 2.678964 1.094020 2.781012 4.246691 5.342317 6.059984 4.508764 6.603776 6.662182 4.670132 7.588840 7.638572 8.040687 4.270168 3.029618 3.691641 2.440388 1.760213 0.000000 6.854406 9.518900 2.691427 3.379504 3.044150 4.281497 2.188570 2.819577 2.791801 1.092715 3.480687 3.605394 4.904499 5.781642 4.095089 6.662130 6.176579 3.642934 7.716932 7.293191 7.974876 3.750859 2.607560 3.802886 3.128635 1.772625 1.765351 0.000000 3.399097 7.244640 4.167253 3.113941 4.183542 4.288428 2.191696 2.846802 3.475744 2.748319 1.092960 2.697688 3.082152 3.636781 3.219902 3.798981 4.686134 4.706951 4.900879 5.623749 5.693109 3.252272 4.338927 3.778763 3.739972 2.525248 3.120624 3.751117 0.000000 3.451989 5.860361 4.074836 4.133475 5.131371 5.786780 2.187494 2.706897 2.794599 3.480405 1.094398 3.126278 3.286614 3.121941 4.643158 3.180249 3.824475 5.967471 3.905751 4.450033 4.465042 2.494552 3.792692 2.583789 3.164882 3.756094 3.791970 4.338021 1.769182 0.000000 4.607318 7.528487 4.647133 4.538052 5.339333 5.691586 2.168671 3.476769 2.703415 2.780989 1.093675 4.009184 4.533912 4.748025 4.799682 4.802758 5.510836 5.920415 5.575634 6.202523 6.212796 3.690437 3.724758 3.019794 2.492846 3.098864 2.597536 3.795908 1.768144 1.771021 0.000000 2.972575 6.570144 4.406448 2.532910 3.737343 3.970171 4.442622 3.507557 5.743102 5.082000 4.198325 2.084664 1.086292 2.182005 2.775617 2.869834 3.291844 4.361075 4.196942 4.495771 4.836147 3.702193 6.225671 5.759340 6.518642 4.609825 5.977687 5.563752 3.576983 4.106737 5.214411 0.000000 6.471124 8.520551 0.972181 2.550112 2.011217 4.166925 2.845428 1.967762 3.552483 2.887561 4.161198 2.511792 3.742662 4.634148 3.801752 5.858444 4.721642 3.234049 6.906293 5.953995 6.921446 2.808902 3.204674 4.093504 4.441903 3.136057 3.914114 2.384907 4.318128 4.599994 4.962645 4.427514 0.000000 3.877422 8.595967 4.952232 2.133150 3.240162 2.153415 4.258640 4.061161 5.794102 4.165303 3.919996 2.832533 2.958143 4.240226 1.077873 4.629974 5.452356 3.160817 6.008360 6.669227 6.882063 4.749578 6.320824 6.210489 6.265387 3.264893 4.860952 4.781158 2.929401 4.415994 4.629550 2.533573 4.625262 0.000000 4.883871 4.870651 3.441157 4.339262 4.940180 6.473081 4.498192 3.109580 4.942369 5.697961 4.846051 3.081702 2.716799 2.144886 5.433386 3.374916 1.083184 6.155686 3.872656 2.141141 3.374408 2.428367 5.111716 4.487512 5.975207 5.896936 6.601745 5.843251 5.042681 4.319123 5.864946 3.519658 4.084479 5.609969 0.000000 7.739809 11.349662 4.678803 3.141772 2.099053 2.155327 5.345169 5.000432 6.522004 4.419332 6.151373 4.466045 5.445091 6.863282 3.145350 7.865943 7.468556 1.078748 9.193823 8.848795 9.607193 6.034311 6.362785 7.311996 7.048257 3.751988 5.197568 4.048664 5.682676 6.928110 6.767450 5.389256 3.741352 4.173709 6.989570 0.000000 2.839463 2.865608 7.253752 6.856566 8.101651 8.482830 6.397098 6.028802 6.891175 7.715976 5.401028 5.688565 4.658475 3.424155 7.159348 2.154633 3.870901 8.927400 1.081390 3.410060 2.157720 5.334811 7.730697 6.206609 7.385238 7.719261 8.174548 8.483570 5.380901 4.432256 5.957613 4.940878 7.854486 6.535697 4.954042 9.990133 0.000000 5.619764 2.874917 5.528582 6.641019 7.354843 8.773338 6.113658 5.072683 6.139954 7.543738 6.143154 5.272074 4.664577 3.417955 7.624842 3.857172 2.152332 8.564352 3.407706 1.082006 2.154453 4.079119 6.423448 5.305302 7.032585 7.882795 8.266686 7.801333 6.522345 5.271843 6.979023 5.390004 6.332737 7.592754 2.471962 9.429383 4.303433 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:-1.4089,-2.3205,1.4736;-5.5947,.6222,-.3001;1.9258,2.0325,-1.3663;2.5574,-.8004,-.6824;3.5964,-.235,-1.3692;4.2922,-2.077,-.2643;1.6765,1.6869,1.0997;1.2316,1.293,-.3472;1.2921,3.1651,1.2977;3.1877,1.5319,1.3372;.8988,.8245,2.1087;1.2616,-.1959,-.6357;.2005,-1.0007,-.7485;-1.2107,-.5836,-.6364;3.0027,-1.8904,-.0243;-2.0542,-1.1421,.3323;-1.7738,.3545,-1.5124;4.6062,-1.037,-1.0861;-3.3931,-.7864,.4517;-3.1086,.7322,-1.4219;-3.9006,.1553,-.4354;.1926,1.6053,-.4309;1.8132,3.8097,.5858;.2152,3.3121,1.1682;1.5595,3.4901,2.3073;3.5084,.4887,1.3211;3.4397,1.9345,2.3227;3.7685,2.0846,.5947;1.2018,-.2246,2.0612;-.1789,.8732,1.9247;1.0861,1.1832,3.1248;.3721,-2.0636,-.8925;2.7813,1.5974,-1.5209;2.3675,-2.4867,.6103;-1.1492,.7894,-2.2832;5.5937,-.8698,-1.4866;-4.017,-1.2275,1.2169;-3.5225,1.4584,-2.1089; 0.4544853 0.1489325 0.1356581 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= 1.04D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 7.84D-07 NBFU= 578 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 -1742.01576134745 -1742.01576134744 0.000000000009 -1742.01576135 2 1.736284232877e+03 -8.031448650343e+03 2.585840476303e+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. PT2058.500S Mon Jul 5 21:34:37 2021 -101.56494 -101.56433 -19.12722 -14.41830 -14.35667 -14.32302 -10.25417 -10.25192 -10.25133 -10.23784 -10.23391 -10.23313 -10.21231 -10.20193 -10.19891 -10.19642 -10.19474 -10.18384 -10.14994 -10.14914 -10.14885 -9.47971 -9.47889 -7.24420 -7.24341 -7.23464 -7.23416 -7.23380 -7.23340 -1.09932 -1.02922 -0.92724 -0.91856 -0.88445 -0.86988 -0.84066 -0.81919 -0.79833 -0.76102 -0.74591 -0.69142 -0.68221 -0.68002 -0.66254 -0.64079 -0.63219 -0.60768 -0.58742 -0.55369 -0.53762 -0.53434 -0.50585 -0.49629 -0.48774 -0.47430 -0.46704 -0.46303 -0.45111 -0.44649 -0.44309 -0.43307 -0.42937 -0.41872 -0.41105 -0.39284 -0.38580 -0.38278 -0.37799 -0.37370 -0.36912 -0.36359 -0.35982 -0.34797 -0.33674 -0.33193 -0.32837 -0.32468 -0.32419 -0.31354 -0.30465 -0.29641 -0.28437 -0.27695 -0.26804 -0.24777 -0.05297 -0.03713 -0.02633 -0.01124 0.00152 0.00453 0.01142 0.01589 0.01883 0.02464 0.02685 0.03384 0.03771 0.04181 0.04402 0.04553 0.05158 0.05441 0.05692 0.06092 0.06921 0.07183 0.07365 0.07779 0.08090 0.08456 0.08701 0.09267 0.09854 0.10130 0.10567 0.10744 0.11051 0.11469 0.11778 0.12117 0.12124 0.12396 0.13064 0.13542 0.13773 0.13988 0.14356 0.14622 0.14715 0.15329 0.15764 0.15910 0.16043 0.16503 0.16847 0.17099 0.17402 0.17674 0.18035 0.18538 0.18589 0.19013 0.19199 0.19526 0.20139 0.20304 0.20440 0.20861 0.20923 0.21096 0.21398 0.21806 0.21920 0.22173 0.22547 0.22764 0.23249 0.23445 0.23627 0.23864 0.24056 0.24217 0.24725 0.24894 0.25295 0.25433 0.26075 0.26486 0.26530 0.27116 0.27319 0.27651 0.27802 0.28105 0.28309 0.28675 0.28779 0.28975 0.29257 0.29841 0.30216 0.30919 0.31183 0.31789 0.32145 0.32344 0.32712 0.32922 0.33053 0.33730 0.33864 0.34571 0.35546 0.35785 0.36255 0.36551 0.37361 0.38201 0.39031 0.39906 0.40512 0.41205 0.42101 0.42606 0.43034 0.43582 0.43804 0.45002 0.45239 0.45921 0.46498 0.46912 0.47591 0.48429 0.49088 0.49820 0.50808 0.51237 0.51971 0.52140 0.53500 0.54405 0.55589 0.56047 0.56700 0.57159 0.57525 0.58583 0.58727 0.59307 0.60046 0.60295 0.60854 0.61025 0.62186 0.62764 0.63230 0.63416 0.64073 0.65174 0.65519 0.65935 0.66543 0.66941 0.67396 0.67970 0.68361 0.68930 0.69150 0.70158 0.70477 0.70751 0.71817 0.72256 0.72660 0.72946 0.73635 0.74030 0.74851 0.75328 0.75954 0.76341 0.76904 0.78144 0.78502 0.78890 0.79992 0.81373 0.81908 0.82247 0.83619 0.84192 0.85040 0.85535 0.85796 0.86153 0.86340 0.87758 0.87972 0.88394 0.89116 0.89810 0.90043 0.90390 0.90459 0.91118 0.92198 0.92968 0.93446 0.93786 0.94665 0.95864 0.96037 0.96613 0.97396 0.97898 0.98310 1.00061 1.01029 1.02048 1.02617 1.03352 1.04412 1.05705 1.06552 1.07175 1.07881 1.09263 1.10736 1.11693 1.12084 1.13429 1.14971 1.15232 1.16706 1.18721 1.19216 1.19648 1.20771 1.21500 1.23499 1.24445 1.25345 1.26012 1.26824 1.27556 1.29386 1.31481 1.31736 1.32245 1.34438 1.35178 1.36804 1.37325 1.39774 1.41564 1.43066 1.44690 1.46412 1.46741 1.47583 1.48802 1.50041 1.51073 1.52042 1.53120 1.53790 1.54211 1.55320 1.56034 1.56370 1.56692 1.57204 1.58808 1.59371 1.60442 1.61215 1.61815 1.62574 1.63633 1.65022 1.66212 1.66707 1.67611 1.67707 1.69653 1.70173 1.70588 1.72452 1.72664 1.73242 1.74847 1.75554 1.76774 1.76945 1.77515 1.78832 1.80158 1.80301 1.81348 1.82803 1.83189 1.84641 1.85201 1.86555 1.86902 1.87803 1.88504 1.90223 1.91267 1.91438 1.92904 1.93497 1.95058 1.95906 1.97242 1.97785 1.98841 2.00073 2.01599 2.02650 2.02866 2.04948 2.05337 2.06632 2.07460 2.09514 2.11981 2.13004 2.13760 2.14392 2.16185 2.16944 2.18879 2.19553 2.21119 2.24113 2.25111 2.26424 2.27234 2.27780 2.28995 2.30575 2.32409 2.32607 2.34657 2.35588 2.37700 2.38927 2.39637 2.41392 2.42280 2.43584 2.45826 2.46047 2.46281 2.47406 2.48729 2.49633 2.51898 2.53335 2.54525 2.55037 2.55355 2.56007 2.56648 2.56937 2.58451 2.58600 2.59986 2.60405 2.60582 2.62191 2.63214 2.65051 2.66378 2.67110 2.69062 2.69285 2.69673 2.71347 2.72623 2.74351 2.74910 2.76266 2.77274 2.77816 2.78010 2.79417 2.79865 2.81355 2.81965 2.83220 2.83456 2.84235 2.85305 2.85630 2.87549 2.88200 2.89553 2.91754 2.92533 2.94038 2.95321 2.96533 3.00307 3.02264 3.03983 3.05628 3.06552 3.07789 3.10087 3.11841 3.12277 3.13570 3.15588 3.16061 3.18721 3.19052 3.22115 3.24428 3.25543 3.27873 3.30335 3.32394 3.33535 3.35473 3.45933 3.47774 3.53491 3.55784 3.56320 3.63245 3.64201 3.68545 3.70364 3.73638 3.78690 3.79743 3.80512 3.81843 3.83358 3.84090 3.84681 3.86968 3.87377 3.90529 3.92425 3.93384 4.01448 4.05050 4.06467 4.12975 4.15091 4.19815 4.26227 4.30874 4.31602 4.42229 4.47611 4.66808 4.80920 4.82433 5.14071 5.20038 5.41944 5.42842 5.67433 9.77066 9.81909 23.49118 23.73337 23.81043 23.84033 23.88391 23.93420 23.94185 23.95087 23.99263 24.00564 24.01255 24.02507 24.06764 24.14653 24.25221 25.82904 25.95744 26.10894 26.29387 26.58189 26.76974 35.49466 35.53235 35.69177 49.96761 215.76190 215.81902 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 0.321747 0.383166 -0.286420 0.229235 -0.114776 -0.242207 0.725732 -0.393482 -0.574329 -0.694957 -0.675440 -0.654157 -1.434043 1.450791 -0.029791 -0.386404 -0.471230 -0.041230 -0.348345 -0.522363 0.650625 0.181575 0.158165 0.149654 0.157831 0.152607 0.162379 0.169597 0.160009 0.169411 0.160985 0.215114 0.285283 0.212828 0.189967 0.187778 0.205775 0.188920 -0.00000 -1.5602 -0.7281 0.9856 1.9838 -155.6265 -148.6252 -140.1560 4.0388 2.8906 3.2155 -7.4906 -0.4893 7.9799 4.0388 2.8906 3.2155 19.1194 -7.3335 5.9598 -38.8825 40.4476 -11.2487 -10.6370 -0.0369 10.4194 19.2853 -7928.2424 -2156.4426 -1215.4223 285.4498 -240.4404 50.8861 -12.0446 19.2414 -20.6280 -1798.9776 -1439.0209 -542.0770 -14.7934 30.2145 -23.4957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2021-07-05T00:00:00.000 0 Wavefunction diniconazole_E CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0157613 RMSD=4.473e-10 Dipole=0.6215584,-0.3004937,-0.3640824 Quadrupole=-5.675767,-0.5049008,6.1806678,-2.8693147,1.9794335,-2.244417 PG=C01 [X(C15H17Cl2N3O1)] 0 1.367219844 -2.3102311832 -1.3804643509 0 5.5202952851 0.6817196598 0.3876665331 0 -2.0183186673 2.1419469863 1.2367597056 0 -2.6422497576 -0.711004314 0.6338090037 0 -3.6948004136 -0.1207895289 1.2778318643 0 -4.3707241607 -1.9973817001 0.219746172 0 -1.7147339585 1.7135962263 -1.2100726927 0 -1.303447909 1.3673945028 0.2588368516 0 -1.3220154925 3.1835553159 -1.4486604998 0 -3.2207144182 1.5537025491 -1.476125888 0 -0.9170437156 0.8163622561 -2.1719747438 0 -1.3440439495 -0.1109063818 0.596103833 0 -0.2879278607 -0.9136214997 0.759630817 0 1.1265301648 -0.5033409512 0.6654314939 0 -3.0756752573 -1.8214157144 0.0026975405 0 1.9899881163 -1.0955870274 -0.2648893488 0 1.6724180221 0.4623901399 1.5220218994 0 -4.700138878 -0.9298100297 0.9990535544 0 3.3321781428 -0.7467650321 -0.3659855425 0 3.0100008954 0.8341658433 1.4489491476 0 3.8223035572 0.2230465047 0.500347174 0 -0.2657467253 1.6802364537 0.3553770519 0 -1.8571607236 3.8526980047 -0.77055862 0 -0.247827996 3.3327008725 -1.2999190757 0 -1.565750175 3.4751716243 -2.4742572057 0 -3.544505193 0.512281002 -1.4324423272 0 -3.449442583 1.9236677117 -2.479963239 0 -3.8164765728 2.1321085827 -0.765815803 0 -1.223869055 -0.2299115708 -2.0962776192 0 0.1564112736 0.8690585149 -1.9655202745 0 -1.0805519352 1.1412450651 -3.203401703 0 -0.4656172641 -1.9708237608 0.9350726363 0 -2.8782963594 1.7140103689 1.386576079 0 -2.4280485599 -2.4399046459 -0.5971866429 0 1.0319259952 0.9240739471 2.2635775026 0 -5.6959776676 -0.7473219614 1.371479584 0 3.9718748987 -1.2144794333 -1.1018079519 0 3.4103870517 1.5821350246 2.1204920582 Gaussian 16 5-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=Water) 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:1.3672,-2.3102,-1.3805;5.5203,.6817,.3877;-2.0183,2.1419,1.2368;-2.6423,-.711,.6338;-3.6948,-.1208,1.2778;-4.3707,-1.9974,.2197;-1.7147,1.7136,-1.2101;-1.3034,1.3674,.2588;-1.322,3.1836,-1.4487;-3.2207,1.5537,-1.4761;-.917,.8164,-2.172;-1.344,-.1109,.5961;-.2879,-.9136,.7596;1.1265,-.5033,.6654;-3.0757,-1.8214,.0027;1.99,-1.0956,-.2649;1.6724,.4624,1.522;-4.7001,-.9298,.9991;3.3322,-.7468,-.366;3.01,.8342,1.4489;3.8223,.223,.5003;-.2657,1.6802,.3554;-1.8572,3.8527,-.7706;-.2478,3.3327,-1.2999;-1.5657,3.4752,-2.4743;-3.5445,.5123,-1.4324;-3.4494,1.9237,-2.48;-3.8165,2.1321,-.7658;-1.2239,-.2299,-2.0963;.1564,.8691,-1.9655;-1.0806,1.1412,-3.2034;-.4656,-1.9708,.9351;-2.8783,1.714,1.3866;-2.428,-2.4399,-.5972;1.0319,.9241,2.2636;-5.696,-.7473,1.3715;3.9719,-1.2145,-1.1018;3.4104,1.5821,2.1205; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/water/CONF1/op #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 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_E CONF1 water 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 1967.3505592015 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 -0.0500030643 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.415357 0.000000 6.175243 7.725537 0.000000 4.763472 8.284166 2.981974 0.000000 6.122438 9.292707 2.816426 1.367838 0.000000 5.965111 10.248807 4.868487 2.194046 2.257879 0.000000 5.071357 7.480855 2.502526 3.184160 3.670872 4.782261 0.000000 4.831636 6.859316 1.437813 2.500547 2.995264 4.553178 1.564195 0.000000 6.117052 7.513221 2.963320 4.609479 4.897200 6.238615 1.540108 2.492856 0.000000 5.999023 8.979940 3.025150 3.148864 3.257755 4.099842 1.537637 2.592435 2.502445 0.000000 3.952206 6.928869 3.819614 3.630648 4.527179 5.056223 1.538374 2.522259 2.508144 2.516898 0.000000 4.011833 6.913093 2.437301 1.430691 2.447633 3.586255 2.593934 1.516829 3.877502 3.253760 2.950325 0.000000 3.044674 6.034810 3.543784 2.366372 3.536085 4.258549 3.580193 2.546588 4.767887 4.437064 3.461639 1.336590 0.000000 2.740159 4.559243 4.148980 3.774629 4.875101 5.714070 4.062648 3.093503 4.904892 5.264621 3.737470 2.502508 1.475769 0.000000 4.678824 8.961283 4.283592 1.348767 2.213913 1.324849 3.977346 3.657172 5.498318 3.687734 4.043113 2.505298 3.027965 4.453658 0.000000 1.762869 4.005960 5.366852 4.734257 5.970514 6.442574 4.744454 4.145755 5.539110 5.969694 3.967790 3.581435 2.504327 1.400647 5.124390 0.000000 4.025544 4.017590 4.064951 4.558743 5.404328 6.653267 4.527986 3.357149 5.019594 5.841455 4.525066 3.207029 2.513484 1.401562 5.483476 2.391902 0.000000 6.661870 10.364753 4.084649 2.101473 1.320203 1.362183 4.558561 4.166843 5.858566 3.805660 5.236062 3.477980 4.418732 5.851773 2.103941 6.810494 6.543791 0.000000 2.708257 2.719635 6.288185 6.057611 7.243784 7.825716 5.677780 5.133138 6.187174 7.033133 4.874510 4.816325 3.794736 2.447031 6.507794 1.390457 2.789522 8.149537 0.000000 4.537791 2.729677 5.199934 5.916075 6.774628 8.000231 5.492442 4.506278 5.716829 6.920665 5.341637 4.536322 3.795557 2.439321 6.795529 2.775178 1.390210 7.922138 2.428400 0.000000 3.997797 1.762457 6.191716 6.533048 7.565022 8.493217 5.983816 5.257489 6.247180 7.435132 5.473092 5.178015 4.272382 2.796799 7.211768 2.383645 2.392303 8.614512 1.389708 1.390377 0.000000 4.647963 5.871657 2.015321 3.382798 3.981586 5.513085 2.133380 1.088124 2.574922 3.478829 2.749177 2.104487 2.625264 2.608175 4.503515 3.630188 2.569181 5.185605 4.399519 3.555595 4.342416 0.000000 6.982142 8.113165 2.642341 4.839007 4.833366 6.443767 2.188427 2.746450 1.092682 2.764504 3.473776 4.223886 5.246120 5.471705 5.854765 6.288226 5.404446 5.838359 6.946076 6.142232 6.859000 2.918890 0.000000 5.870055 6.568629 3.314705 5.081743 5.518425 6.907781 2.186638 2.721485 1.094645 3.468997 2.745959 4.081057 4.719598 4.524012 6.021499 5.068416 4.459751 6.578552 5.507333 4.940891 5.429261 2.339009 1.772166 0.000000 6.577962 8.136708 3.969125 5.323814 5.616223 6.713745 2.173363 3.461406 1.093753 2.725292 2.753445 4.726122 5.599318 5.738866 6.038958 6.198098 5.960942 6.425896 6.801416 6.580574 6.961014 3.594250 1.769191 1.770956 0.000000 5.665185 9.247276 3.479899 2.565129 2.787284 3.116211 2.200152 2.934959 3.474972 1.091470 2.746439 3.057023 4.176563 5.220262 2.779491 5.880394 5.995635 3.054061 7.071867 7.167118 7.621627 3.912886 3.800475 4.340554 3.712084 0.000000 6.506538 9.498523 3.988708 4.157960 4.284977 4.848899 2.160085 3.523600 2.678964 1.094020 2.781012 4.246691 5.342317 6.059984 4.508764 6.603776 6.662182 4.670132 7.588840 7.638572 8.040687 4.270168 3.029618 3.691641 2.440388 1.760213 0.000000 6.854406 9.518900 2.691427 3.379504 3.044150 4.281497 2.188570 2.819577 2.791801 1.092715 3.480687 3.605394 4.904499 5.781642 4.095089 6.662130 6.176579 3.642934 7.716932 7.293191 7.974876 3.750859 2.607560 3.802886 3.128635 1.772625 1.765351 0.000000 3.399097 7.244640 4.167253 3.113941 4.183542 4.288428 2.191696 2.846802 3.475744 2.748319 1.092960 2.697688 3.082152 3.636781 3.219902 3.798981 4.686134 4.706951 4.900879 5.623749 5.693109 3.252272 4.338927 3.778763 3.739972 2.525248 3.120624 3.751117 0.000000 3.451989 5.860361 4.074836 4.133475 5.131371 5.786780 2.187494 2.706897 2.794599 3.480405 1.094398 3.126278 3.286614 3.121941 4.643158 3.180249 3.824475 5.967471 3.905751 4.450033 4.465042 2.494552 3.792692 2.583789 3.164882 3.756094 3.791970 4.338021 1.769182 0.000000 4.607318 7.528487 4.647133 4.538052 5.339333 5.691586 2.168671 3.476769 2.703415 2.780989 1.093675 4.009184 4.533912 4.748025 4.799682 4.802758 5.510836 5.920415 5.575634 6.202523 6.212796 3.690437 3.724758 3.019794 2.492846 3.098864 2.597536 3.795908 1.768144 1.771021 0.000000 2.972575 6.570144 4.406448 2.532910 3.737343 3.970171 4.442622 3.507557 5.743102 5.082000 4.198325 2.084664 1.086292 2.182005 2.775617 2.869834 3.291844 4.361075 4.196942 4.495771 4.836147 3.702193 6.225671 5.759340 6.518642 4.609825 5.977687 5.563752 3.576983 4.106737 5.214411 0.000000 6.471124 8.520551 0.972181 2.550112 2.011217 4.166925 2.845428 1.967762 3.552483 2.887561 4.161198 2.511792 3.742662 4.634148 3.801752 5.858444 4.721642 3.234049 6.906293 5.953995 6.921446 2.808902 3.204674 4.093504 4.441903 3.136057 3.914114 2.384907 4.318128 4.599994 4.962645 4.427514 0.000000 3.877422 8.595967 4.952232 2.133150 3.240162 2.153415 4.258640 4.061161 5.794102 4.165303 3.919996 2.832533 2.958143 4.240226 1.077873 4.629974 5.452356 3.160817 6.008360 6.669227 6.882063 4.749578 6.320824 6.210489 6.265387 3.264893 4.860952 4.781158 2.929401 4.415994 4.629550 2.533573 4.625262 0.000000 4.883871 4.870651 3.441157 4.339262 4.940180 6.473081 4.498192 3.109580 4.942369 5.697961 4.846051 3.081702 2.716799 2.144886 5.433386 3.374916 1.083184 6.155686 3.872656 2.141141 3.374408 2.428367 5.111716 4.487512 5.975207 5.896936 6.601745 5.843251 5.042681 4.319123 5.864946 3.519658 4.084479 5.609969 0.000000 7.739809 11.349662 4.678803 3.141772 2.099053 2.155327 5.345169 5.000432 6.522004 4.419332 6.151373 4.466045 5.445091 6.863282 3.145350 7.865943 7.468556 1.078748 9.193823 8.848795 9.607193 6.034311 6.362785 7.311996 7.048257 3.751988 5.197568 4.048664 5.682676 6.928110 6.767450 5.389256 3.741352 4.173709 6.989570 0.000000 2.839463 2.865608 7.253752 6.856566 8.101651 8.482830 6.397098 6.028802 6.891175 7.715976 5.401028 5.688565 4.658475 3.424155 7.159348 2.154633 3.870901 8.927400 1.081390 3.410060 2.157720 5.334811 7.730697 6.206609 7.385238 7.719261 8.174548 8.483570 5.380901 4.432256 5.957613 4.940878 7.854486 6.535697 4.954042 9.990133 0.000000 5.619764 2.874917 5.528582 6.641019 7.354843 8.773338 6.113658 5.072683 6.139954 7.543738 6.143154 5.272074 4.664577 3.417955 7.624842 3.857172 2.152332 8.564352 3.407706 1.082006 2.154453 4.079119 6.423448 5.305302 7.032585 7.882795 8.266686 7.801333 6.522345 5.271843 6.979023 5.390004 6.332737 7.592754 2.471962 9.429383 4.303433 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:-1.4089,-2.3205,1.4736;-5.5947,.6222,-.3001;1.9258,2.0325,-1.3663;2.5574,-.8004,-.6824;3.5964,-.235,-1.3692;4.2922,-2.077,-.2643;1.6765,1.6869,1.0997;1.2316,1.293,-.3472;1.2921,3.1651,1.2977;3.1877,1.5319,1.3372;.8988,.8245,2.1087;1.2616,-.1959,-.6357;.2005,-1.0007,-.7485;-1.2107,-.5836,-.6364;3.0027,-1.8904,-.0243;-2.0542,-1.1421,.3323;-1.7738,.3545,-1.5124;4.6062,-1.037,-1.0861;-3.3931,-.7864,.4517;-3.1086,.7322,-1.4219;-3.9006,.1553,-.4354;.1926,1.6053,-.4309;1.8132,3.8097,.5858;.2152,3.3121,1.1682;1.5595,3.4901,2.3073;3.5084,.4887,1.3211;3.4397,1.9345,2.3227;3.7685,2.0846,.5947;1.2018,-.2246,2.0612;-.1789,.8732,1.9247;1.0861,1.1832,3.1248;.3721,-2.0636,-.8925;2.7813,1.5974,-1.5209;2.3675,-2.4867,.6103;-1.1492,.7894,-2.2832;5.5937,-.8698,-1.4866;-4.017,-1.2275,1.2169;-3.5225,1.4584,-2.1089; 0.4544853 0.1489325 0.1356581 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= 1.04D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 7.84D-07 NBFU= 578 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 -1742.01576134745 -1742.01576134745 0.000000000002 -1742.01576135 2 1.736284232877e+03 -8.031448650343e+03 2.585840476303e+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 4.7165 262.87 0.4960 0.000 85 86 0.68670 -1741.84243215 2 Singlet-A 4.8086 257.84 0.0258 0.000 83 86 0.11602 84 86 0.39970 84 88 -0.12431 85 86 0.11695 85 87 0.53258 3 Singlet-A 5.2476 236.27 0.0560 0.000 83 86 -0.37285 84 86 0.39881 85 87 -0.22385 85 88 -0.35388 4 Singlet-A 5.4101 229.17 0.0540 0.000 82 86 -0.21684 83 86 0.14021 83 87 0.13039 84 86 0.32956 84 88 0.14602 85 87 -0.24134 85 88 0.45753 5 Singlet-A 5.4514 227.44 0.0197 0.000 82 86 0.39053 83 86 0.40722 83 87 0.11826 84 86 0.14754 84 87 -0.19024 85 87 -0.22069 85 88 -0.18434 6 Singlet-A 5.5483 223.46 0.0147 0.000 82 86 -0.18198 84 89 -0.10019 85 89 0.64462 7 Singlet-A 5.5874 221.90 0.0658 0.000 82 86 0.48213 83 86 -0.26491 84 87 0.26445 85 88 0.22139 85 89 0.20316 8 Singlet-A 5.7340 216.23 0.0309 0.000 83 86 -0.19215 83 87 0.43556 83 88 -0.11570 84 86 -0.10902 84 87 -0.30145 84 88 -0.32037 85 88 0.13388 9 Singlet-A 5.9083 209.85 0.0212 0.000 81 86 0.58291 84 87 0.13730 84 88 -0.13382 84 89 -0.10885 85 90 0.13412 85 91 -0.21510 10 Singlet-A 5.9355 208.88 0.0098 0.000 80 86 0.56229 80 88 0.28330 83 88 -0.10629 84 87 -0.14674 84 88 0.11057 85 91 -0.12581 PT61389.500S Mon Jul 5 22:38:48 2021 -101.56494 -101.56433 -19.12722 -14.41830 -14.35667 -14.32302 -10.25417 -10.25192 -10.25133 -10.23784 -10.23391 -10.23313 -10.21231 -10.20193 -10.19891 -10.19642 -10.19474 -10.18384 -10.14994 -10.14914 -10.14885 -9.47971 -9.47889 -7.24420 -7.24341 -7.23464 -7.23416 -7.23380 -7.23340 -1.09932 -1.02922 -0.92724 -0.91856 -0.88445 -0.86988 -0.84066 -0.81919 -0.79833 -0.76102 -0.74591 -0.69142 -0.68221 -0.68002 -0.66254 -0.64079 -0.63219 -0.60768 -0.58742 -0.55369 -0.53762 -0.53434 -0.50585 -0.49629 -0.48774 -0.47430 -0.46704 -0.46303 -0.45111 -0.44649 -0.44309 -0.43307 -0.42937 -0.41872 -0.41105 -0.39284 -0.38580 -0.38278 -0.37799 -0.37370 -0.36912 -0.36359 -0.35982 -0.34797 -0.33674 -0.33193 -0.32837 -0.32468 -0.32419 -0.31354 -0.30465 -0.29641 -0.28437 -0.27695 -0.26804 -0.24777 -0.05297 -0.03713 -0.02633 -0.01124 0.00152 0.00453 0.01142 0.01589 0.01883 0.02464 0.02685 0.03384 0.03771 0.04181 0.04402 0.04553 0.05158 0.05441 0.05692 0.06092 0.06921 0.07183 0.07365 0.07779 0.08090 0.08456 0.08701 0.09267 0.09854 0.10130 0.10567 0.10744 0.11051 0.11469 0.11778 0.12117 0.12124 0.12396 0.13064 0.13542 0.13773 0.13988 0.14356 0.14622 0.14715 0.15329 0.15764 0.15910 0.16043 0.16503 0.16847 0.17099 0.17402 0.17674 0.18035 0.18538 0.18589 0.19013 0.19199 0.19526 0.20139 0.20304 0.20440 0.20861 0.20923 0.21096 0.21398 0.21806 0.21920 0.22173 0.22547 0.22764 0.23249 0.23445 0.23627 0.23864 0.24056 0.24217 0.24725 0.24894 0.25295 0.25433 0.26075 0.26486 0.26530 0.27116 0.27319 0.27651 0.27802 0.28105 0.28309 0.28675 0.28779 0.28975 0.29257 0.29841 0.30216 0.30919 0.31183 0.31789 0.32145 0.32344 0.32712 0.32922 0.33053 0.33730 0.33864 0.34571 0.35546 0.35785 0.36255 0.36551 0.37361 0.38201 0.39031 0.39906 0.40512 0.41205 0.42101 0.42606 0.43034 0.43582 0.43804 0.45002 0.45239 0.45921 0.46498 0.46912 0.47591 0.48429 0.49088 0.49820 0.50808 0.51237 0.51971 0.52140 0.53500 0.54405 0.55589 0.56047 0.56700 0.57159 0.57525 0.58583 0.58727 0.59307 0.60046 0.60295 0.60854 0.61025 0.62186 0.62764 0.63230 0.63416 0.64073 0.65174 0.65519 0.65935 0.66543 0.66941 0.67396 0.67970 0.68361 0.68930 0.69150 0.70158 0.70477 0.70751 0.71817 0.72256 0.72660 0.72946 0.73635 0.74030 0.74851 0.75328 0.75954 0.76341 0.76904 0.78144 0.78502 0.78890 0.79992 0.81373 0.81908 0.82247 0.83619 0.84192 0.85040 0.85535 0.85796 0.86153 0.86340 0.87758 0.87972 0.88394 0.89116 0.89810 0.90043 0.90390 0.90459 0.91118 0.92198 0.92968 0.93446 0.93786 0.94665 0.95864 0.96037 0.96613 0.97396 0.97898 0.98310 1.00061 1.01029 1.02048 1.02617 1.03352 1.04412 1.05705 1.06552 1.07175 1.07881 1.09263 1.10736 1.11693 1.12084 1.13429 1.14971 1.15232 1.16706 1.18721 1.19216 1.19648 1.20771 1.21500 1.23499 1.24445 1.25345 1.26012 1.26824 1.27556 1.29386 1.31481 1.31736 1.32245 1.34438 1.35178 1.36804 1.37325 1.39774 1.41564 1.43066 1.44690 1.46412 1.46741 1.47583 1.48802 1.50041 1.51073 1.52042 1.53120 1.53790 1.54211 1.55320 1.56034 1.56370 1.56692 1.57204 1.58808 1.59371 1.60442 1.61215 1.61815 1.62574 1.63633 1.65022 1.66212 1.66707 1.67611 1.67707 1.69653 1.70173 1.70588 1.72452 1.72664 1.73242 1.74847 1.75554 1.76774 1.76945 1.77515 1.78832 1.80158 1.80301 1.81348 1.82803 1.83189 1.84641 1.85201 1.86555 1.86902 1.87803 1.88504 1.90223 1.91267 1.91438 1.92904 1.93497 1.95058 1.95906 1.97242 1.97785 1.98841 2.00073 2.01599 2.02650 2.02866 2.04948 2.05337 2.06632 2.07460 2.09514 2.11981 2.13004 2.13760 2.14392 2.16185 2.16944 2.18879 2.19553 2.21119 2.24113 2.25111 2.26424 2.27234 2.27780 2.28995 2.30575 2.32409 2.32607 2.34657 2.35588 2.37700 2.38927 2.39637 2.41392 2.42280 2.43584 2.45826 2.46047 2.46281 2.47406 2.48729 2.49633 2.51898 2.53335 2.54525 2.55037 2.55355 2.56007 2.56648 2.56937 2.58451 2.58600 2.59986 2.60405 2.60582 2.62191 2.63214 2.65051 2.66378 2.67110 2.69062 2.69285 2.69673 2.71347 2.72623 2.74351 2.74910 2.76266 2.77274 2.77816 2.78010 2.79417 2.79865 2.81355 2.81965 2.83220 2.83456 2.84235 2.85305 2.85630 2.87549 2.88200 2.89553 2.91754 2.92533 2.94038 2.95321 2.96533 3.00307 3.02264 3.03983 3.05628 3.06552 3.07789 3.10087 3.11841 3.12277 3.13570 3.15588 3.16061 3.18721 3.19052 3.22115 3.24428 3.25543 3.27873 3.30335 3.32394 3.33535 3.35473 3.45933 3.47774 3.53491 3.55784 3.56320 3.63245 3.64201 3.68545 3.70364 3.73638 3.78690 3.79743 3.80512 3.81843 3.83358 3.84090 3.84681 3.86968 3.87377 3.90529 3.92425 3.93384 4.01448 4.05050 4.06467 4.12975 4.15091 4.19815 4.26227 4.30874 4.31602 4.42229 4.47611 4.66808 4.80920 4.82433 5.14071 5.20038 5.41944 5.42842 5.67433 9.77066 9.81909 23.49118 23.73337 23.81043 23.84033 23.88391 23.93420 23.94185 23.95087 23.99263 24.00564 24.01255 24.02507 24.06764 24.14653 24.25221 25.82904 25.95744 26.10894 26.29387 26.58189 26.76974 35.49466 35.53235 35.69177 49.96761 215.76190 215.81902 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 0.321747 0.383166 -0.286420 0.229235 -0.114776 -0.242207 0.725732 -0.393482 -0.574329 -0.694957 -0.675440 -0.654157 -1.434043 1.450791 -0.029791 -0.386404 -0.471230 -0.041230 -0.348345 -0.522363 0.650625 0.181575 0.158165 0.149654 0.157831 0.152607 0.162379 0.169597 0.160009 0.169411 0.160985 0.215114 0.285283 0.212828 0.189967 0.187778 0.205775 0.188920 -0.00000 -1.5602 -0.7281 0.9856 1.9838 -155.6265 -148.6252 -140.1560 4.0388 2.8906 3.2155 -7.4906 -0.4893 7.9799 4.0388 2.8906 3.2155 19.1194 -7.3335 5.9598 -38.8825 40.4476 -11.2487 -10.6370 -0.0369 10.4194 19.2853 -7928.2424 -2156.4426 -1215.4223 285.4498 -240.4404 50.8861 -12.0446 19.2414 -20.6280 -1798.9776 -1439.0209 -542.0770 -14.7934 30.2145 -23.4957 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2021-07-05T00:00:00.000 0 Electronic spectrum diniconazole_E CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0157613 RMSD=4.688e-10 PG=C01 [X(C15H17Cl2N3O1)] 0 1.367219844 -2.3102311832 -1.3804643509 0 5.5202952851 0.6817196598 0.3876665331 0 -2.0183186673 2.1419469863 1.2367597056 0 -2.6422497576 -0.711004314 0.6338090037 0 -3.6948004136 -0.1207895289 1.2778318643 0 -4.3707241607 -1.9973817001 0.219746172 0 -1.7147339585 1.7135962263 -1.2100726927 0 -1.303447909 1.3673945028 0.2588368516 0 -1.3220154925 3.1835553159 -1.4486604998 0 -3.2207144182 1.5537025491 -1.476125888 0 -0.9170437156 0.8163622561 -2.1719747438 0 -1.3440439495 -0.1109063818 0.596103833 0 -0.2879278607 -0.9136214997 0.759630817 0 1.1265301648 -0.5033409512 0.6654314939 0 -3.0756752573 -1.8214157144 0.0026975405 0 1.9899881163 -1.0955870274 -0.2648893488 0 1.6724180221 0.4623901399 1.5220218994 0 -4.700138878 -0.9298100297 0.9990535544 0 3.3321781428 -0.7467650321 -0.3659855425 0 3.0100008954 0.8341658433 1.4489491476 0 3.8223035572 0.2230465047 0.500347174 0 -0.2657467253 1.6802364537 0.3553770519 0 -1.8571607236 3.8526980047 -0.77055862 0 -0.247827996 3.3327008725 -1.2999190757 0 -1.565750175 3.4751716243 -2.4742572057 0 -3.544505193 0.512281002 -1.4324423272 0 -3.449442583 1.9236677117 -2.479963239 0 -3.8164765728 2.1321085827 -0.765815803 0 -1.223869055 -0.2299115708 -2.0962776192 0 0.1564112736 0.8690585149 -1.9655202745 0 -1.0805519352 1.1412450651 -3.203401703 0 -0.4656172641 -1.9708237608 0.9350726363 0 -2.8782963594 1.7140103689 1.386576079 0 -2.4280485599 -2.4399046459 -0.5971866429 0 1.0319259952 0.9240739471 2.2635775026 0 -5.6959776676 -0.7473219614 1.371479584 0 3.9718748987 -1.2144794333 -1.1018079519 0 3.4103870517 1.5821350246 2.1204920582 Gaussian 16 5-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=Water) 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:1.3672,-2.3102,-1.3805;5.5203,.6817,.3877;-2.0183,2.1419,1.2368;-2.6423,-.711,.6338;-3.6948,-.1208,1.2778;-4.3707,-1.9974,.2197;-1.7147,1.7136,-1.2101;-1.3034,1.3674,.2588;-1.322,3.1836,-1.4487;-3.2207,1.5537,-1.4761;-.917,.8164,-2.172;-1.344,-.1109,.5961;-.2879,-.9136,.7596;1.1265,-.5033,.6654;-3.0757,-1.8214,.0027;1.99,-1.0956,-.2649;1.6724,.4624,1.522;-4.7001,-.9298,.9991;3.3322,-.7468,-.366;3.01,.8342,1.4489;3.8223,.223,.5003;-.2657,1.6802,.3554;-1.8572,3.8527,-.7706;-.2478,3.3327,-1.2999;-1.5657,3.4752,-2.4743;-3.5445,.5123,-1.4324;-3.4494,1.9237,-2.48;-3.8165,2.1321,-.7658;-1.2239,-.2299,-2.0963;.1564,.8691,-1.9655;-1.0806,1.1412,-3.2034;-.4656,-1.9708,.9351;-2.8783,1.714,1.3866;-2.428,-2.4399,-.5972;1.0319,.9241,2.2636;-5.696,-.7473,1.3715;3.9719,-1.2145,-1.1018;3.4104,1.5821,2.1205; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/water/CONF1/op #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point diniconazole_E CONF1 water 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 1967.3505592015 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 -0.0500030643 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.415357 0.000000 6.175243 7.725537 0.000000 4.763472 8.284166 2.981974 0.000000 6.122438 9.292707 2.816426 1.367838 0.000000 5.965111 10.248807 4.868487 2.194046 2.257879 0.000000 5.071357 7.480855 2.502526 3.184160 3.670872 4.782261 0.000000 4.831636 6.859316 1.437813 2.500547 2.995264 4.553178 1.564195 0.000000 6.117052 7.513221 2.963320 4.609479 4.897200 6.238615 1.540108 2.492856 0.000000 5.999023 8.979940 3.025150 3.148864 3.257755 4.099842 1.537637 2.592435 2.502445 0.000000 3.952206 6.928869 3.819614 3.630648 4.527179 5.056223 1.538374 2.522259 2.508144 2.516898 0.000000 4.011833 6.913093 2.437301 1.430691 2.447633 3.586255 2.593934 1.516829 3.877502 3.253760 2.950325 0.000000 3.044674 6.034810 3.543784 2.366372 3.536085 4.258549 3.580193 2.546588 4.767887 4.437064 3.461639 1.336590 0.000000 2.740159 4.559243 4.148980 3.774629 4.875101 5.714070 4.062648 3.093503 4.904892 5.264621 3.737470 2.502508 1.475769 0.000000 4.678824 8.961283 4.283592 1.348767 2.213913 1.324849 3.977346 3.657172 5.498318 3.687734 4.043113 2.505298 3.027965 4.453658 0.000000 1.762869 4.005960 5.366852 4.734257 5.970514 6.442574 4.744454 4.145755 5.539110 5.969694 3.967790 3.581435 2.504327 1.400647 5.124390 0.000000 4.025544 4.017590 4.064951 4.558743 5.404328 6.653267 4.527986 3.357149 5.019594 5.841455 4.525066 3.207029 2.513484 1.401562 5.483476 2.391902 0.000000 6.661870 10.364753 4.084649 2.101473 1.320203 1.362183 4.558561 4.166843 5.858566 3.805660 5.236062 3.477980 4.418732 5.851773 2.103941 6.810494 6.543791 0.000000 2.708257 2.719635 6.288185 6.057611 7.243784 7.825716 5.677780 5.133138 6.187174 7.033133 4.874510 4.816325 3.794736 2.447031 6.507794 1.390457 2.789522 8.149537 0.000000 4.537791 2.729677 5.199934 5.916075 6.774628 8.000231 5.492442 4.506278 5.716829 6.920665 5.341637 4.536322 3.795557 2.439321 6.795529 2.775178 1.390210 7.922138 2.428400 0.000000 3.997797 1.762457 6.191716 6.533048 7.565022 8.493217 5.983816 5.257489 6.247180 7.435132 5.473092 5.178015 4.272382 2.796799 7.211768 2.383645 2.392303 8.614512 1.389708 1.390377 0.000000 4.647963 5.871657 2.015321 3.382798 3.981586 5.513085 2.133380 1.088124 2.574922 3.478829 2.749177 2.104487 2.625264 2.608175 4.503515 3.630188 2.569181 5.185605 4.399519 3.555595 4.342416 0.000000 6.982142 8.113165 2.642341 4.839007 4.833366 6.443767 2.188427 2.746450 1.092682 2.764504 3.473776 4.223886 5.246120 5.471705 5.854765 6.288226 5.404446 5.838359 6.946076 6.142232 6.859000 2.918890 0.000000 5.870055 6.568629 3.314705 5.081743 5.518425 6.907781 2.186638 2.721485 1.094645 3.468997 2.745959 4.081057 4.719598 4.524012 6.021499 5.068416 4.459751 6.578552 5.507333 4.940891 5.429261 2.339009 1.772166 0.000000 6.577962 8.136708 3.969125 5.323814 5.616223 6.713745 2.173363 3.461406 1.093753 2.725292 2.753445 4.726122 5.599318 5.738866 6.038958 6.198098 5.960942 6.425896 6.801416 6.580574 6.961014 3.594250 1.769191 1.770956 0.000000 5.665185 9.247276 3.479899 2.565129 2.787284 3.116211 2.200152 2.934959 3.474972 1.091470 2.746439 3.057023 4.176563 5.220262 2.779491 5.880394 5.995635 3.054061 7.071867 7.167118 7.621627 3.912886 3.800475 4.340554 3.712084 0.000000 6.506538 9.498523 3.988708 4.157960 4.284977 4.848899 2.160085 3.523600 2.678964 1.094020 2.781012 4.246691 5.342317 6.059984 4.508764 6.603776 6.662182 4.670132 7.588840 7.638572 8.040687 4.270168 3.029618 3.691641 2.440388 1.760213 0.000000 6.854406 9.518900 2.691427 3.379504 3.044150 4.281497 2.188570 2.819577 2.791801 1.092715 3.480687 3.605394 4.904499 5.781642 4.095089 6.662130 6.176579 3.642934 7.716932 7.293191 7.974876 3.750859 2.607560 3.802886 3.128635 1.772625 1.765351 0.000000 3.399097 7.244640 4.167253 3.113941 4.183542 4.288428 2.191696 2.846802 3.475744 2.748319 1.092960 2.697688 3.082152 3.636781 3.219902 3.798981 4.686134 4.706951 4.900879 5.623749 5.693109 3.252272 4.338927 3.778763 3.739972 2.525248 3.120624 3.751117 0.000000 3.451989 5.860361 4.074836 4.133475 5.131371 5.786780 2.187494 2.706897 2.794599 3.480405 1.094398 3.126278 3.286614 3.121941 4.643158 3.180249 3.824475 5.967471 3.905751 4.450033 4.465042 2.494552 3.792692 2.583789 3.164882 3.756094 3.791970 4.338021 1.769182 0.000000 4.607318 7.528487 4.647133 4.538052 5.339333 5.691586 2.168671 3.476769 2.703415 2.780989 1.093675 4.009184 4.533912 4.748025 4.799682 4.802758 5.510836 5.920415 5.575634 6.202523 6.212796 3.690437 3.724758 3.019794 2.492846 3.098864 2.597536 3.795908 1.768144 1.771021 0.000000 2.972575 6.570144 4.406448 2.532910 3.737343 3.970171 4.442622 3.507557 5.743102 5.082000 4.198325 2.084664 1.086292 2.182005 2.775617 2.869834 3.291844 4.361075 4.196942 4.495771 4.836147 3.702193 6.225671 5.759340 6.518642 4.609825 5.977687 5.563752 3.576983 4.106737 5.214411 0.000000 6.471124 8.520551 0.972181 2.550112 2.011217 4.166925 2.845428 1.967762 3.552483 2.887561 4.161198 2.511792 3.742662 4.634148 3.801752 5.858444 4.721642 3.234049 6.906293 5.953995 6.921446 2.808902 3.204674 4.093504 4.441903 3.136057 3.914114 2.384907 4.318128 4.599994 4.962645 4.427514 0.000000 3.877422 8.595967 4.952232 2.133150 3.240162 2.153415 4.258640 4.061161 5.794102 4.165303 3.919996 2.832533 2.958143 4.240226 1.077873 4.629974 5.452356 3.160817 6.008360 6.669227 6.882063 4.749578 6.320824 6.210489 6.265387 3.264893 4.860952 4.781158 2.929401 4.415994 4.629550 2.533573 4.625262 0.000000 4.883871 4.870651 3.441157 4.339262 4.940180 6.473081 4.498192 3.109580 4.942369 5.697961 4.846051 3.081702 2.716799 2.144886 5.433386 3.374916 1.083184 6.155686 3.872656 2.141141 3.374408 2.428367 5.111716 4.487512 5.975207 5.896936 6.601745 5.843251 5.042681 4.319123 5.864946 3.519658 4.084479 5.609969 0.000000 7.739809 11.349662 4.678803 3.141772 2.099053 2.155327 5.345169 5.000432 6.522004 4.419332 6.151373 4.466045 5.445091 6.863282 3.145350 7.865943 7.468556 1.078748 9.193823 8.848795 9.607193 6.034311 6.362785 7.311996 7.048257 3.751988 5.197568 4.048664 5.682676 6.928110 6.767450 5.389256 3.741352 4.173709 6.989570 0.000000 2.839463 2.865608 7.253752 6.856566 8.101651 8.482830 6.397098 6.028802 6.891175 7.715976 5.401028 5.688565 4.658475 3.424155 7.159348 2.154633 3.870901 8.927400 1.081390 3.410060 2.157720 5.334811 7.730697 6.206609 7.385238 7.719261 8.174548 8.483570 5.380901 4.432256 5.957613 4.940878 7.854486 6.535697 4.954042 9.990133 0.000000 5.619764 2.874917 5.528582 6.641019 7.354843 8.773338 6.113658 5.072683 6.139954 7.543738 6.143154 5.272074 4.664577 3.417955 7.624842 3.857172 2.152332 8.564352 3.407706 1.082006 2.154453 4.079119 6.423448 5.305302 7.032585 7.882795 8.266686 7.801333 6.522345 5.271843 6.979023 5.390004 6.332737 7.592754 2.471962 9.429383 4.303433 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:-1.4089,-2.3205,1.4736;-5.5947,.6222,-.3001;1.9258,2.0325,-1.3663;2.5574,-.8004,-.6824;3.5964,-.235,-1.3692;4.2922,-2.077,-.2643;1.6765,1.6869,1.0997;1.2316,1.293,-.3472;1.2921,3.1651,1.2977;3.1877,1.5319,1.3372;.8988,.8245,2.1087;1.2616,-.1959,-.6357;.2005,-1.0007,-.7485;-1.2107,-.5836,-.6364;3.0027,-1.8904,-.0243;-2.0542,-1.1421,.3323;-1.7738,.3545,-1.5124;4.6062,-1.037,-1.0861;-3.3931,-.7864,.4517;-3.1086,.7322,-1.4219;-3.9006,.1553,-.4354;.1926,1.6053,-.4309;1.8132,3.8097,.5858;.2152,3.3121,1.1682;1.5595,3.4901,2.3073;3.5084,.4887,1.3211;3.4397,1.9345,2.3227;3.7685,2.0846,.5947;1.2018,-.2246,2.0612;-.1789,.8732,1.9247;1.0861,1.1832,3.1248;.3721,-2.0636,-.8925;2.7813,1.5974,-1.5209;2.3675,-2.4867,.6103;-1.1492,.7894,-2.2832;5.5937,-.8698,-1.4866;-4.017,-1.2275,1.2169;-3.5225,1.4584,-2.1089; 0.4544853 0.1489325 0.1356581 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= 1.10D-06 NBF= 988 NBsUse= 984 1.00D-06 EigRej= 8.50D-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 -1742.02064217491 -1742.08003509958 -0.059392924675 -1742.07996251640 0.000072583185 -1742.08039277332 -0.000430256922 -1742.08043505254 -0.000042279216 -1742.08043877673 -0.000003724197 -1742.08043965633 -0.000000879596 -1742.08043968239 -0.000000026057 -1742.08043968849 -0.000000006101 -1742.08043968870 -0.000000000211 -1742.08043968891 -0.000000000211 -1742.08043968879 0.000000000125 -1742.08043969 12 1.736006128948e+03 -8.031603297167e+03 2.586208548714e+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. PT53857S Mon Jul 5 23:35:02 2021 -101.56277 -101.56220 -19.12672 -14.41630 -14.35478 -14.32147 -10.25187 -10.24969 -10.24864 -10.23542 -10.23154 -10.23108 -10.21034 -10.19979 -10.19673 -10.19452 -10.19282 -10.18267 -10.14870 -10.14782 -10.14769 -9.47768 -9.47691 -7.24145 -7.24071 -7.23300 -7.23251 -7.23221 -7.23181 -1.09478 -1.02648 -0.92380 -0.91530 -0.88110 -0.86659 -0.83800 -0.81775 -0.79597 -0.75872 -0.74351 -0.68954 -0.68120 -0.67938 -0.66013 -0.63812 -0.62995 -0.60547 -0.58520 -0.55243 -0.53555 -0.53227 -0.50364 -0.49415 -0.48570 -0.47275 -0.46564 -0.46158 -0.44970 -0.44437 -0.44112 -0.43093 -0.42875 -0.41791 -0.41016 -0.39115 -0.38444 -0.38130 -0.37727 -0.37323 -0.36846 -0.36285 -0.35958 -0.34687 -0.33604 -0.33112 -0.32754 -0.32416 -0.32323 -0.31266 -0.30342 -0.29536 -0.28372 -0.27586 -0.26722 -0.24672 -0.05275 -0.03779 -0.02617 -0.01294 0.00075 0.00437 0.01049 0.01514 0.01850 0.02373 0.02514 0.03327 0.03583 0.04036 0.04233 0.04452 0.05010 0.05285 0.05511 0.05909 0.06747 0.06996 0.07183 0.07593 0.07930 0.08265 0.08547 0.09092 0.09692 0.09917 0.10291 0.10463 0.10779 0.11173 0.11514 0.11872 0.11890 0.12234 0.12789 0.13210 0.13357 0.13599 0.14085 0.14375 0.14416 0.15059 0.15407 0.15586 0.15619 0.16133 0.16603 0.16804 0.17078 0.17337 0.17756 0.17872 0.18014 0.18409 0.18969 0.19377 0.19591 0.19963 0.20048 0.20269 0.20441 0.20663 0.20877 0.21129 0.21187 0.21489 0.21865 0.22103 0.22381 0.22745 0.22906 0.22964 0.23290 0.23570 0.23887 0.24023 0.24532 0.24745 0.24890 0.25148 0.25761 0.25984 0.26158 0.26449 0.26702 0.27178 0.27260 0.27447 0.27655 0.27786 0.28027 0.28345 0.28533 0.29449 0.29820 0.30217 0.30278 0.30645 0.31024 0.31319 0.31607 0.32071 0.32199 0.32523 0.33400 0.33627 0.33938 0.34580 0.34879 0.35215 0.35646 0.36188 0.36300 0.36460 0.36860 0.37217 0.38059 0.38719 0.39290 0.39674 0.39889 0.40024 0.40646 0.40845 0.41350 0.41816 0.42145 0.42608 0.42851 0.43081 0.43257 0.43934 0.44096 0.44405 0.45035 0.45309 0.45949 0.46309 0.46431 0.46728 0.47316 0.47772 0.48188 0.48904 0.48968 0.49469 0.49873 0.50580 0.51186 0.51265 0.51817 0.52198 0.52791 0.53529 0.53875 0.54321 0.54655 0.54749 0.55238 0.55427 0.56020 0.56206 0.56362 0.56665 0.57308 0.57470 0.57608 0.57924 0.58502 0.58699 0.58990 0.59729 0.60216 0.60347 0.60577 0.60825 0.61087 0.61670 0.61915 0.62082 0.62608 0.63138 0.63273 0.63449 0.64215 0.64426 0.65130 0.65611 0.65824 0.66275 0.66913 0.67681 0.68098 0.68146 0.68489 0.69378 0.69670 0.70341 0.70551 0.71698 0.71987 0.72282 0.73226 0.73662 0.74043 0.74092 0.74918 0.75333 0.75905 0.76275 0.76848 0.76992 0.77359 0.77611 0.78137 0.78488 0.79276 0.79723 0.80403 0.80846 0.81714 0.81886 0.82466 0.82703 0.83821 0.84093 0.84861 0.85311 0.85760 0.86531 0.86897 0.87222 0.87712 0.87906 0.88798 0.89788 0.90216 0.90940 0.91363 0.91561 0.92084 0.93486 0.94148 0.94576 0.95688 0.96391 0.98075 0.98332 0.99169 0.99658 1.00135 1.00621 1.00910 1.01037 1.01362 1.02390 1.02925 1.03201 1.03896 1.04354 1.05151 1.05446 1.06090 1.06349 1.06568 1.07998 1.08462 1.09172 1.09232 1.10136 1.10224 1.10861 1.11148 1.11873 1.12806 1.13405 1.13650 1.13878 1.14139 1.14586 1.15084 1.15644 1.15772 1.16325 1.16483 1.17258 1.17660 1.17909 1.18163 1.18658 1.19723 1.20675 1.20700 1.21621 1.21726 1.22436 1.22504 1.23059 1.23812 1.23833 1.24171 1.24589 1.24997 1.25761 1.26007 1.26637 1.27108 1.27182 1.28430 1.28847 1.29123 1.29788 1.30196 1.30589 1.31357 1.31670 1.31706 1.31963 1.32829 1.33290 1.33921 1.34672 1.34779 1.35635 1.36042 1.36163 1.36363 1.37701 1.38004 1.38441 1.39569 1.40089 1.40518 1.41905 1.42291 1.42867 1.43686 1.43766 1.44549 1.44672 1.45659 1.46357 1.46684 1.47430 1.47523 1.47839 1.49407 1.49875 1.50494 1.51059 1.51342 1.51632 1.52271 1.53920 1.54168 1.54286 1.55413 1.56003 1.56783 1.57337 1.57638 1.58609 1.58925 1.59861 1.60649 1.61027 1.61480 1.61876 1.63080 1.63676 1.64071 1.65604 1.66340 1.66729 1.67837 1.68629 1.69177 1.69854 1.70126 1.71080 1.72065 1.72890 1.73138 1.74724 1.74846 1.75051 1.76519 1.78026 1.79587 1.80441 1.81181 1.81907 1.83085 1.83687 1.84204 1.85446 1.86321 1.87105 1.88000 1.88218 1.88839 1.89572 1.90678 1.91418 1.91605 1.92592 1.93717 1.95805 1.96449 1.97275 1.98002 1.98501 2.00095 2.01273 2.02197 2.02285 2.03890 2.04342 2.04982 2.06206 2.07403 2.07505 2.08641 2.09146 2.10868 2.11773 2.12861 2.13637 2.14329 2.15185 2.15795 2.16351 2.16636 2.17710 2.18143 2.18724 2.19230 2.20309 2.20497 2.20723 2.21919 2.22697 2.23312 2.23621 2.24877 2.24992 2.26216 2.26779 2.29050 2.29689 2.29884 2.30361 2.31652 2.33108 2.35610 2.36185 2.36775 2.37322 2.37953 2.39145 2.39932 2.41012 2.41488 2.42969 2.44115 2.45020 2.46731 2.47403 2.49017 2.50041 2.51048 2.51570 2.52358 2.53771 2.54258 2.55072 2.58220 2.59444 2.61311 2.61420 2.62969 2.64145 2.64600 2.66368 2.66839 2.67194 2.70458 2.73370 2.75474 2.77439 2.78495 2.78648 2.80643 2.81160 2.81416 2.82311 2.82399 2.83183 2.84156 2.85420 2.86541 2.87195 2.87673 2.88146 2.88994 2.89572 2.89784 2.90058 2.91614 2.92669 2.93139 2.93961 2.94460 2.95070 2.96756 2.96910 2.98006 2.98221 2.99252 3.00822 3.01442 3.02109 3.02739 3.04077 3.04866 3.05787 3.06425 3.08169 3.08232 3.09275 3.09705 3.10622 3.11263 3.12199 3.13556 3.13873 3.15113 3.16128 3.16524 3.16878 3.18214 3.19481 3.19957 3.20473 3.21031 3.21977 3.23047 3.23507 3.24208 3.25484 3.26013 3.26809 3.27799 3.28666 3.29089 3.29530 3.29924 3.30772 3.31889 3.31980 3.33954 3.34090 3.34994 3.35347 3.36303 3.36956 3.37620 3.38536 3.39811 3.41086 3.41643 3.43319 3.43853 3.44261 3.44755 3.45209 3.46082 3.46807 3.48640 3.48855 3.49349 3.50041 3.51027 3.52030 3.52884 3.53909 3.56220 3.56915 3.57455 3.58021 3.59054 3.59949 3.60585 3.60727 3.62508 3.63138 3.64412 3.64790 3.66751 3.67730 3.68512 3.71960 3.72710 3.74063 3.75845 3.76919 3.77887 3.78330 3.79608 3.80976 3.81699 3.82514 3.83910 3.85130 3.86042 3.86922 3.88171 3.89038 3.90274 3.91649 3.92826 3.93557 3.94298 3.95645 3.97327 3.97526 3.99537 4.00163 4.00656 4.01971 4.03817 4.05387 4.06476 4.07917 4.08227 4.09056 4.11379 4.12588 4.13668 4.15003 4.17423 4.17747 4.19095 4.19475 4.21074 4.22434 4.23724 4.24998 4.26861 4.27466 4.28111 4.29978 4.30240 4.32276 4.33844 4.34920 4.35542 4.36250 4.36695 4.37043 4.38326 4.38744 4.39068 4.40415 4.41637 4.42035 4.43176 4.43697 4.45290 4.46011 4.46288 4.47311 4.47910 4.49500 4.49879 4.51490 4.51783 4.52493 4.53926 4.54497 4.55133 4.55808 4.58928 4.59705 4.60129 4.60870 4.61241 4.64287 4.65426 4.66639 4.67209 4.68471 4.69110 4.69554 4.70937 4.72628 4.74045 4.76081 4.77305 4.78750 4.80297 4.82434 4.83855 4.86911 4.87330 4.88459 4.91128 4.91422 4.94107 4.95205 4.96126 4.99487 5.01541 5.02451 5.03062 5.04999 5.08006 5.11993 5.14413 5.15227 5.18281 5.19403 5.20816 5.21647 5.25518 5.26147 5.26414 5.26769 5.28943 5.29842 5.32416 5.35083 5.39732 5.42262 5.45466 5.47004 5.47738 5.50302 5.52155 5.52567 5.56771 5.57797 5.61609 5.65622 5.68070 5.75298 5.79259 5.81660 5.82546 5.83395 5.84543 5.85565 5.86793 5.87790 5.88448 5.92888 5.94500 5.96183 5.96761 5.98596 6.02457 6.08031 6.09697 6.15001 6.23171 6.26515 6.48709 6.52008 6.54213 6.67944 7.09629 7.12177 7.15242 7.16514 7.18033 7.18577 7.19881 7.24328 7.25475 7.26251 7.27139 7.27514 7.28189 7.29341 7.30105 7.33360 7.35114 7.35717 7.36436 7.37386 7.38610 7.40239 7.40791 7.41606 7.42585 7.43371 7.44271 7.46745 7.51328 7.52022 7.53946 7.56218 7.59087 7.60498 7.62503 7.63140 7.65161 7.67241 7.68772 7.71423 7.75475 7.80053 7.81876 7.84075 7.84700 7.86149 7.88271 7.91048 7.91217 7.93508 7.95839 7.96505 7.98588 8.01342 8.02071 8.03138 8.03801 8.04120 8.14040 8.16999 8.24246 8.25126 8.25508 8.27623 8.32455 8.37225 8.40167 8.40965 8.43997 8.53191 8.58931 8.70182 8.75092 8.81581 8.92190 9.34325 10.02387 10.10098 10.19569 10.44109 10.51372 10.54610 10.56463 10.57616 10.67889 10.70548 10.77683 10.92302 10.97943 11.10292 11.30327 11.49374 12.28934 14.46897 14.53242 14.57628 14.87093 15.08828 24.01575 24.33704 24.42645 24.43887 24.44948 24.50654 24.55393 24.91759 24.97161 24.98789 25.14496 25.33849 25.39264 25.73762 25.78779 26.02748 26.25986 27.03877 27.25364 28.09749 28.44431 36.18411 36.21765 36.32393 50.28762 216.03094 216.12513 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 -0.607059 -0.338770 -0.825081 -0.275110 -0.671540 -0.994124 -0.647865 0.756367 -0.226388 -0.543158 -0.434739 0.136562 -0.371392 0.865677 0.459531 1.025623 -0.314627 0.496231 -0.719119 -0.979250 1.162448 0.186538 0.154474 0.155935 0.156439 0.150320 0.155113 0.159941 0.147146 0.175666 0.150449 0.168779 0.319532 0.246094 0.169950 0.206475 0.170841 0.172092 -0.00000 -1.5280 -0.6883 0.8936 1.8993 -155.4960 -148.0247 -139.7734 4.0855 2.8503 3.1465 -7.7313 -0.2600 7.9913 4.0855 2.8503 3.1465 20.1626 -7.2846 5.1524 -38.3939 39.1247 -11.6189 -10.6346 0.0145 9.4598 18.4409 -7922.9422 -2150.8234 -1214.2445 283.9783 -237.4555 50.3479 -13.6148 17.8302 -20.7418 -1792.2833 -1435.8707 -541.3821 -14.3623 29.1319 -23.0100 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2021-07-05T00:00:00.000 0 Single Point diniconazole_E CONF1 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0804397 RMSD=4.259e-09 Dipole=0.6081516,-0.2836186,-0.3287216 Quadrupole=-5.8534548,-0.3310343,6.1844891,-2.9053695,1.9466369,-2.1993193 PG=C01 [X(C15H17Cl2N3O1)] 0 1.367219844 -2.3102311832 -1.3804643509 0 5.5202952851 0.6817196598 0.3876665331 0 -2.0183186673 2.1419469863 1.2367597056 0 -2.6422497576 -0.711004314 0.6338090037 0 -3.6948004136 -0.1207895289 1.2778318643 0 -4.3707241607 -1.9973817001 0.219746172 0 -1.7147339585 1.7135962263 -1.2100726927 0 -1.303447909 1.3673945028 0.2588368516 0 -1.3220154925 3.1835553159 -1.4486604998 0 -3.2207144182 1.5537025491 -1.476125888 0 -0.9170437156 0.8163622561 -2.1719747438 0 -1.3440439495 -0.1109063818 0.596103833 0 -0.2879278607 -0.9136214997 0.759630817 0 1.1265301648 -0.5033409512 0.6654314939 0 -3.0756752573 -1.8214157144 0.0026975405 0 1.9899881163 -1.0955870274 -0.2648893488 0 1.6724180221 0.4623901399 1.5220218994 0 -4.700138878 -0.9298100297 0.9990535544 0 3.3321781428 -0.7467650321 -0.3659855425 0 3.0100008954 0.8341658433 1.4489491476 0 3.8223035572 0.2230465047 0.500347174 0 -0.2657467253 1.6802364537 0.3553770519 0 -1.8571607236 3.8526980047 -0.77055862 0 -0.247827996 3.3327008725 -1.2999190757 0 -1.565750175 3.4751716243 -2.4742572057 0 -3.544505193 0.512281002 -1.4324423272 0 -3.449442583 1.9236677117 -2.479963239 0 -3.8164765728 2.1321085827 -0.765815803 0 -1.223869055 -0.2299115708 -2.0962776192 0 0.1564112736 0.8690585149 -1.9655202745 0 -1.0805519352 1.1412450651 -3.203401703 0 -0.4656172641 -1.9708237608 0.9350726363 0 -2.8782963594 1.7140103689 1.386576079 0 -2.4280485599 -2.4399046459 -0.5971866429 0 1.0319259952 0.9240739471 2.2635775026 0 -5.6959776676 -0.7473219614 1.371479584 0 3.9718748987 -1.2144794333 -1.1018079519 0 3.4103870517 1.5821350246 2.1204920582