Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_E CONF2 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:1.0618,-.0318,2.5831;5.4996,.2321,-.398;-1.864,1.6487,1.1691;-2.6042,-1.0086,.1139;-3.5996,-.4928,.8499;-4.342,-2.2297,-.3498;-1.6449,1.6936,-1.2949;-1.2192,1.0646,.06;-1.2766,3.1789,-1.2357;-3.1404,1.5758,-1.5924;-.8524,1.0371,-2.4249;-1.3045,-.4456,.1098;-.2702,-1.2817,.1219;1.1449,-.8794,.0145;-3.0708,-2.0393,-.6006;1.8512,-.3141,1.0732;1.838,-1.1128,-1.1711;-4.6143,-1.2566,.5396;3.1886,.0337,.9595;3.1728,-.7774,-1.3141;3.8342,-.2009,-.2418;-.1594,1.3086,.1706;-1.4873,3.6622,-2.1915;-1.8418,3.7095,-.4693;-.2137,3.3197,-1.0259;-3.3736,2.1378,-2.4991;-3.7583,1.9921,-.7955;-3.4625,.5499,-1.7756;-1.1154,-.0138,-2.5623;.2246,1.0923,-2.2511;-1.0544,1.5445,-3.3699;-.4519,-2.3507,.1768;-2.748,1.2603,1.2464;-2.4635,-2.5992,-1.2934;1.3156,-1.562,-2.0054;-5.5891,-1.1051,.9746;3.7132,.4755,1.7951;3.6842,-.9626,-2.248; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-2508836/Gau-88474.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-2508836/" chk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/water/CONF2/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 CONF2 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 1.727 1.7279 1.4096 0.9686 1.3411 1.4164 1.3381 1.3074 1.3096 1.3461 1.5532 1.5314 1.5294 1.5284 1.5134 1.0932 1.0915 1.0901 1.0926 1.0919 1.0909 1.0907 1.092 1.0923 1.0915 1.3301 1.4751 1.0856 1.3926 1.393 1.0781 1.3866 1.3837 1.082 1.0782 1.3839 1.081 1.3855 1.0808 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 108.3048 121.9877 109.2988 128.6536 102.7696 102.5804 107.0476 113.9861 109.2005 108.5043 108.6876 109.2787 113.1513 111.2131 105.7487 114.6656 105.2844 105.901 110.439 111.998 111.4902 107.4604 107.3893 107.8573 109.3116 112.477 113.1914 106.813 106.3567 108.3225 112.4268 111.8362 110.1544 107.8261 107.0856 107.2593 116.6441 117.6215 125.719 125.0208 119.2948 115.6431 122.8121 119.5772 117.5641 110.3771 123.1432 126.4663 119.9472 118.135 121.9176 121.8224 119.0529 119.1232 114.9707 121.5871 123.4421 118.594 120.4783 120.9274 118.7772 120.2837 120.939 119.0533 119.634 121.3124 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 80.6643 -50.0907 -164.5981 177.8542 0.4404 -42.213 139.1333 134.6608 -43.9928 -0.6216 178.1245 -177.8125 0.9336 -0.1323 179.7668 0.4998 -178.1947 -0.2263 179.8767 60.152 -170.8421 -54.8637 -59.833 69.1729 -174.8487 177.6462 -53.3479 62.6306 175.9336 -64.3372 56.6261 -60.6304 59.0987 -179.938 58.1035 177.8326 -61.2041 173.5789 55.1103 -68.0768 54.417 -64.0516 172.7613 -63.9432 177.5883 54.4012 67.1219 -54.3548 -173.5343 -176.4226 62.1006 -57.0788 -58.177 -179.6538 61.1667 59.7657 -121.7036 -70.1994 108.3313 174.1782 -7.2911 174.9892 -2.5661 -3.5286 178.9161 76.1412 -106.4039 -106.2238 71.2312 -1.0994 178.7378 -178.6026 1.2346 -178.7644 1.6974 -1.1772 179.2846 179.3491 -0.4412 -0.4909 179.7188 0.3799 -179.5216 179.9177 0.0163 179.8241 -0.3598 -0.3865 179.4296 -179.7708 0.4141 0.1299 -179.6851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1990.1700732300 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= 1.04D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.25D-07 NBFU= 578 Berny optimization. local minimum Step number 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00292 0.00359 0.00378 0.00417 0.00590 0.00992 0.01432 0.01734 0.01856 0.01938 0.02172 0.02200 0.02244 0.02264 0.02281 0.02288 0.02292 0.02296 0.02563 0.02633 0.02649 0.02891 0.02991 0.03671 0.04589 0.04799 0.05173 0.05277 0.05445 0.05472 0.05496 0.05625 0.05660 0.05712 0.06357 0.07260 0.08747 0.14722 0.14998 0.15665 0.15762 0.15931 0.15976 0.15998 0.15999 0.16000 0.16000 0.16001 0.16001 0.16013 0.16017 0.16024 0.16128 0.16248 0.16725 0.18826 0.19399 0.21489 0.22404 0.22514 0.23938 0.24538 0.24751 0.24996 0.25037 0.26886 0.27207 0.27934 0.29001 0.29439 0.29791 0.30492 0.31379 0.32785 0.33594 0.34527 0.34539 0.34577 0.34600 0.34636 0.34658 0.34694 0.34774 0.34871 0.35082 0.35316 0.35769 0.35851 0.35905 0.36213 0.36236 0.36580 0.41852 0.42241 0.43356 0.44444 0.46422 0.47624 0.47879 0.48187 0.49619 0.50432 0.52695 0.54311 0.55218 0.60385 0.61298 0.63771 -8.22942156e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.33024 3.33068 2.71582 1.83718 2.58489 2.70360 2.54844 2.49483 2.50365 2.57366 2.95588 2.91019 2.90655 2.90552 2.86825 2.05961 2.06693 2.06456 2.06863 2.06728 2.06484 2.06294 2.06615 2.06691 2.06682 2.52203 2.80015 2.05312 2.64453 2.64833 2.03678 2.63193 2.62566 2.04736 2.03860 2.62369 2.04368 2.62818 2.04471 1.88436 2.13054 1.90492 2.24428 1.79499 1.79873 1.86645 1.97385 1.90300 1.89988 1.90341 1.91568 1.96161 1.93885 1.83593 2.00415 1.85112 1.85858 1.92029 1.94302 1.93806 1.88575 1.88585 1.88907 1.90541 1.94688 1.96256 1.87916 1.87285 1.89373 1.94889 1.94127 1.91589 1.88642 1.88300 1.88629 2.02949 2.05348 2.19845 2.18877 2.07119 2.02091 2.16211 2.07379 2.04688 1.92524 2.14131 2.21649 2.10061 2.04919 2.13331 2.12847 2.07183 2.08279 2.00078 2.12465 2.15774 2.06372 2.10584 2.11362 2.06940 2.10585 2.10792 2.07425 2.08456 2.12436 1.46408 -0.80857 -2.81274 3.06975 0.01007 -0.80330 2.39820 2.23924 -0.84244 -0.01468 3.10974 -3.06745 0.05696 -0.00248 3.13440 0.01227 -3.11123 -0.00601 3.14040 1.09004 -2.95437 -0.90709 -1.00105 1.23773 -2.99818 -3.13742 -0.89864 1.14864 3.11087 -1.08227 1.02387 -1.03431 1.05574 -3.12131 1.05541 -3.13773 -1.03159 3.02152 0.94692 -1.18520 0.94970 -1.12490 3.02617 -1.13239 3.07620 0.94409 1.16727 -0.94171 -3.02845 -3.08364 1.09056 -0.99617 -1.00373 -3.11271 1.08374 1.04638 -2.16078 -1.20376 1.87226 3.03639 -0.17077 3.02455 -0.04077 -0.05066 -3.11598 1.28743 -1.88542 -1.92848 1.18185 0.00256 3.13081 -3.10821 0.02003 -3.13359 0.02306 -0.02119 3.13545 3.12341 -0.01438 -0.00521 3.14019 0.00755 -3.13044 3.13399 -0.00399 3.13780 -0.00950 -0.00762 3.12827 -3.13897 0.00836 -0.00099 -3.13684 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 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -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 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 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 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 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0.00003 0.00034 -0.00017 0.00004 0.00013 0.00007 0.00004 -0.00011 -0.00055 0.00040 0.00014 -0.00011 0.00006 0.00005 -0.00024 -0.00019 0.00043 -0.00206 -0.00272 -0.00189 -0.00115 0.00004 -0.00114 -0.00330 -0.00255 -0.00471 -0.00010 0.00004 0.00115 0.00128 0.00002 -0.00006 0.00010 -0.00004 -0.00008 0.00001 0.00096 0.00074 0.00155 0.00093 0.00072 0.00153 0.00102 0.00080 0.00161 0.00159 0.00159 0.00146 0.00173 0.00174 0.00160 0.00149 0.00150 0.00136 -0.00027 -0.00011 -0.00025 -0.00042 -0.00026 -0.00040 -0.00025 -0.00009 -0.00023 -0.00001 -0.00009 -0.00008 0.00014 0.00005 0.00006 -0.00008 -0.00016 -0.00015 0.00169 0.00405 0.00140 0.00377 0.00033 0.00269 -0.00160 -0.00186 -0.00399 -0.00425 0.00832 0.00982 0.00855 0.01005 0.00003 0.00142 -0.00145 -0.00007 -0.00111 -0.00114 0.00028 0.00025 0.00128 0.00083 -0.00006 -0.00051 -0.00034 -0.00037 -0.00031 -0.00034 -0.00027 -0.00001 0.00019 0.00045 0.00046 0.00020 0.00049 0.00023 -0.00053 -0.00059 -0.00093 0.00001 -0.00033 0.00016 0.00035 0.00018 0.00002 0.00008 0.00066 0.00007 -0.00017 -0.00011 0.00024 -0.00006 0.00002 -0.00003 0.00006 0.00005 0.00002 -0.00000 0.00004 0.00007 0.00000 0.00007 -0.00043 0.00004 0.00018 0.00016 -0.00004 0.00006 -0.00017 0.00002 -0.00003 0.00000 0.00011 0.00023 0.00004 0.00016 -0.00043 0.00015 0.00038 0.00002 0.00010 -0.00011 -0.00007 -0.00001 0.00007 -0.00000 0.00012 -0.00015 0.00077 0.00077 -0.00083 -0.00047 0.00001 -0.00024 0.00014 0.00001 0.00005 0.00002 0.00002 0.00010 -0.00011 -0.00012 0.00011 -0.00003 0.00006 0.00007 0.00007 -0.00004 -0.00014 0.00004 -0.00001 0.00004 -0.00012 -0.00004 0.00158 -0.00041 -0.00119 0.00060 -0.00059 -0.00005 -0.00021 0.00009 0.00012 0.00035 -0.00004 -0.00032 0.00016 -0.00003 -0.00013 -0.00007 -0.00004 0.00010 0.00052 -0.00039 -0.00014 0.00010 -0.00006 -0.00004 0.00023 0.00019 -0.00042 0.00195 0.00256 0.00176 0.00119 -0.00006 0.00133 0.00340 0.00282 0.00489 -0.00009 -0.00004 -0.00140 -0.00135 0.00020 0.00000 0.00020 0.00014 -0.00026 -0.00006 -0.00104 -0.00084 -0.00161 -0.00102 -0.00082 -0.00159 -0.00111 -0.00091 -0.00168 -0.00158 -0.00158 -0.00146 -0.00168 -0.00169 -0.00156 -0.00150 -0.00151 -0.00138 0.00029 0.00015 0.00025 0.00042 0.00029 0.00038 0.00031 0.00018 0.00027 0.00005 0.00012 0.00011 -0.00009 -0.00002 -0.00003 0.00006 0.00013 0.00013 -0.00166 -0.00393 -0.00142 -0.00369 -0.00037 -0.00264 0.00158 0.00190 0.00387 0.00419 -0.00809 -0.00959 -0.00838 -0.00988 -0.00003 -0.00140 0.00146 0.00009 0.00109 0.00113 -0.00030 -0.00026 -0.00127 -0.00083 0.00006 0.00050 0.00034 0.00036 0.00031 0.00033 0.00024 -0.00001 -0.00020 -0.00045 -0.00044 -0.00019 -0.00046 -0.00020 0.00002 0.00003 0.00001 -0.00001 0.00001 -0.00004 -0.00001 -0.00003 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00002 -0.00003 0.00004 -0.00006 -0.00004 0.00005 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00012 -0.00016 -0.00013 0.00004 -0.00002 0.00020 0.00011 0.00027 0.00018 -0.00019 -0.00000 -0.00026 -0.00007 0.00022 -0.00006 0.00031 0.00010 -0.00034 -0.00005 -0.00009 -0.00010 -0.00006 -0.00008 -0.00010 -0.00006 -0.00010 -0.00011 -0.00007 0.00001 0.00001 0.00000 0.00005 0.00005 0.00004 -0.00001 -0.00001 -0.00002 0.00002 0.00004 -0.00000 0.00001 0.00003 -0.00002 0.00006 0.00009 0.00004 0.00004 0.00003 0.00003 0.00004 0.00003 0.00004 -0.00002 -0.00003 -0.00002 0.00002 0.00012 -0.00001 0.00009 -0.00004 0.00006 -0.00002 0.00004 -0.00012 -0.00006 0.00023 0.00023 0.00017 0.00017 0.00000 0.00001 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00004 0.00003 3.33026 3.33071 2.71583 1.83718 2.58490 2.70357 2.54843 2.49480 2.50363 2.57365 2.95588 2.91018 2.90656 2.90552 2.86825 2.05960 2.06693 2.06456 2.06864 2.06728 2.06485 2.06294 2.06615 2.06691 2.06683 2.52204 2.80016 2.05312 2.64452 2.64832 2.03678 2.63193 2.62566 2.04736 2.03861 2.62369 2.04368 2.62817 2.04471 1.88435 2.13054 1.90492 2.24430 1.79498 1.79873 1.86646 1.97389 1.90303 1.89985 1.90339 1.91565 1.96164 1.93879 1.83589 2.00419 1.85111 1.85860 1.92031 1.94303 1.93806 1.88573 1.88584 1.88906 1.90539 1.94692 1.96259 1.87913 1.87283 1.89373 1.94889 1.94128 1.91589 1.88642 1.88299 1.88628 2.02946 2.05350 2.19847 2.18876 2.07120 2.02091 2.16211 2.07379 2.04688 1.92524 2.14133 2.21647 2.10060 2.04918 2.13333 2.12847 2.07183 2.08279 2.00079 2.12465 2.15774 2.06370 2.10585 2.11363 2.06940 2.10584 2.10794 2.07424 2.08456 2.12438 1.46396 -0.80873 -2.81286 3.06979 0.01005 -0.80311 2.39831 2.23951 -0.84226 -0.01487 3.10974 -3.06771 0.05690 -0.00225 3.13434 0.01257 -3.11112 -0.00635 3.14036 1.08995 -2.95447 -0.90715 -1.00113 1.23763 -2.99823 -3.13752 -0.89875 1.14857 3.11088 -1.08226 1.02387 -1.03426 1.05579 -3.12127 1.05540 -3.13774 -1.03161 3.02154 0.94696 -1.18520 0.94970 -1.12488 3.02616 -1.13232 3.07628 0.94413 1.16731 -0.94169 -3.02841 -3.08360 1.09059 -0.99613 -1.00374 -3.11274 1.08372 1.04640 -2.16066 -1.20378 1.87234 3.03635 -0.17072 3.02454 -0.04072 -0.05078 -3.11604 1.28766 -1.88520 -1.92831 1.18202 0.00257 3.13082 -3.10821 0.02005 -3.13360 0.02305 -0.02121 3.13544 3.12342 -0.01438 -0.00521 3.14018 0.00755 -3.13045 3.13399 -0.00400 3.13777 -0.00952 -0.00763 3.12826 -3.13895 0.00838 -0.00095 -3.13681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000762 0.000179 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.680889e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7623 1.7625 1.4371 0.9722 1.3679 1.4307 1.3486 1.3202 1.3249 1.3619 1.5642 1.54 1.5381 1.5375 1.5178 1.0899 1.0938 1.0925 1.0947 1.094 1.0927 1.0917 1.0934 1.0938 1.0937 1.3346 1.4818 1.0865 1.3994 1.4014 1.0778 1.3928 1.3894 1.0834 1.0788 1.3884 1.0815 1.3908 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 20 107.9656 122.0712 109.144 128.5878 102.8453 103.0599 106.9399 113.0931 109.0341 108.8548 109.0575 109.7605 112.3918 111.088 105.1911 114.8292 106.0612 106.4891 110.0243 111.3269 111.0426 108.0453 108.0513 108.2357 109.1722 111.5483 112.4463 107.6677 107.3062 108.5028 111.663 111.2265 109.7724 108.0837 107.888 108.0766 116.2814 117.6557 125.9619 125.4074 118.6705 115.7897 123.8797 118.8197 117.2777 110.3084 122.688 126.9953 120.3561 117.4099 122.2298 121.9525 118.7069 119.3351 114.6363 121.7335 123.6297 118.2424 120.6555 121.1017 118.5681 120.6565 120.7752 118.8457 119.4367 121.7169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 83.8855 -46.3279 -161.158 175.8837 0.5769 -46.0258 137.4069 128.299 -48.2682 -0.8411 178.1749 -175.7522 3.2638 -0.1419 179.5877 0.7029 -178.2602 -0.3443 179.9319 62.4546 -169.2727 -51.9726 -57.3558 70.9169 -171.783 -179.7608 -51.4881 65.812 178.2399 -62.0094 58.6636 -59.2614 60.4893 -178.8377 60.4707 -179.7786 -59.1056 173.1201 54.2543 -67.9067 54.4136 -64.4522 173.3868 -64.881 176.2532 54.0922 66.8796 -53.9561 -173.5171 -176.6796 62.4846 -57.0764 -57.5094 -178.3452 62.0938 59.9534 -123.8036 -68.9706 107.2723 173.9725 -9.7845 173.2942 -2.3357 -2.9026 -178.5325 73.7644 -108.0269 -110.4939 67.7149 0.1469 179.382 -178.0873 1.1477 -179.5412 1.3213 -1.2143 179.6482 178.9579 -0.8236 -0.2985 179.9199 0.4325 -179.3608 179.5646 -0.2287 179.7828 -0.5441 -0.4366 179.2364 -179.8497 0.4792 -0.0566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0501716726 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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3.149565 4.325558 4.616987 4.961964 4.406958 0.000000 5.976360 8.532020 4.943614 2.133153 3.239862 2.153032 4.272279 4.064478 5.809786 4.145755 3.972945 2.831475 2.971655 4.235949 1.077817 5.488856 4.533606 3.160399 6.680133 5.903864 6.829759 4.757267 6.283410 6.320081 6.240574 4.852375 4.737722 3.232889 2.988030 4.506645 4.664579 2.576049 4.605231 0.000000 4.891122 4.869219 5.593794 4.483831 5.813099 5.911942 4.505075 4.236052 5.501613 5.527670 3.448590 3.561706 2.659120 2.143924 4.595504 3.373986 1.083417 6.475022 3.868822 2.139934 3.372676 3.977176 5.998668 6.358581 5.225263 6.064858 6.355899 5.281413 2.991687 2.897779 4.178696 2.862124 5.953293 3.922688 0.000000 7.067878 11.365279 4.666287 3.141843 2.098786 2.155450 5.372999 5.007796 6.529203 4.447485 6.207639 4.466717 5.441315 6.868492 3.145311 7.578671 7.776768 1.078781 8.951563 9.118286 9.620914 6.037045 7.068027 6.346684 7.315925 5.229359 4.040525 3.811242 5.760099 6.995596 6.807623 5.386846 3.724837 4.173469 7.551695 0.000000 2.827522 2.864799 5.814368 6.761124 7.520012 8.865996 6.306711 5.282579 6.403263 7.738476 6.242298 5.400484 4.696217 3.421750 7.699232 2.155302 3.866851 8.705226 1.081470 3.408925 2.156029 4.295127 7.272084 6.749674 5.568560 8.461385 8.040506 8.029368 6.543525 5.356057 7.097213 5.348820 6.590587 7.624144 4.950268 9.587054 0.000000 5.622474 2.875062 7.117571 6.735749 7.986546 8.348057 6.074622 5.838587 6.574194 7.370066 4.996825 5.571373 4.634917 3.419246 7.024894 3.860996 2.152770 8.802030 3.406901 1.082013 2.155215 5.171081 6.998075 7.465644 5.924438 7.777734 8.179532 7.372458 4.961719 4.050732 5.506682 4.980920 7.713153 6.393896 2.471971 9.866061 4.302475 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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0.4666162 0.1470364 0.1405374 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= 1.12D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.83D-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 5.07097551e-01 5.66546148e-01 -1.93854165e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 17 17 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005555473 0.002856382 0.014924240 0.015200700 0.003916815 -0.001444165 -0.005223566 0.009115429 0.011743594 0.010367219 -0.000731281 -0.003865610 -0.004362121 0.013163669 0.012773376 -0.011448063 -0.009882002 -0.004589591 -0.000711222 0.001623574 -0.002450790 0.010862738 -0.005152241 -0.009215024 0.001616074 0.005446163 0.000052413 -0.005932285 -0.000735032 -0.001390164 0.003508695 -0.002800909 -0.004739135 0.004315119 0.000623480 0.000666808 0.001359026 -0.003099162 -0.000416720 -0.002407760 -0.001909136 -0.000515264 0.009932789 -0.008001203 -0.011058276 0.003789576 -0.000483695 -0.006635447 -0.001329012 -0.002284355 -0.004314858 -0.016214383 0.001239533 0.005822833 0.002916388 0.002115602 0.003954342 0.001095044 -0.001390584 -0.004704896 -0.007792445 -0.001763933 0.000864085 -0.001503085 0.000027970 0.000601269 -0.000809486 -0.000011577 -0.001750925 -0.001097907 -0.000091500 0.001691344 0.001693117 -0.000559244 0.000567212 0.000487542 0.001298313 -0.001450022 0.000248244 0.000128726 0.002213683 0.000759478 -0.001967385 0.001129709 -0.000647612 -0.001241436 0.001262501 0.000980183 0.000013896 0.001336573 -0.001027006 0.001430504 -0.001046807 -0.000880808 -0.000517611 -0.000500373 -0.002825319 -0.001406312 0.000680591 0.000851680 0.000826970 0.000353484 -0.000992841 -0.000260841 -0.000610450 -0.000571779 0.000164640 0.000367963 0.000380484 0.000226043 0.000404709 0.000968075 0.000071729 -0.000712214 0.016214383 0.004885366 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1742.01347220378 -1742.01368509635 -0.000212892577 -1742.01368590539 -0.000000809032 -1742.01368726955 -0.000001364166 -1742.01368731133 -0.000000041781 -1742.01368733082 -0.000000019486 -1742.01368733119 -0.000000000374 -1742.01368733121 -0.000000000018 -1742.01368733133 -0.000000000116 -1742.01368733134 -0.000000000009 -1742.01368733143 -0.000000000095 -1742.01368733 11 1.736285152794e+03 -8.048818839544e+03 2.594774985973e+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) PT195650.300S Mon Jul 5 20:53:46 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 0.176106 0.364166 -0.257022 0.268137 -0.133463 -0.232185 0.739426 -0.486836 -0.548057 -0.695121 -0.711166 -0.476987 -1.182788 0.819762 0.007752 0.317136 -0.762308 -0.042206 -0.348430 -0.521424 0.651446 0.177885 0.156675 0.157559 0.148955 0.162470 0.171917 0.156368 0.157606 0.166262 0.161148 0.202493 0.288779 0.202414 0.177984 0.180343 0.197454 0.187751 -0.00000 -101.56416 -101.56319 -19.12628 -14.41848 -14.35687 -14.32307 -10.25463 -10.25159 -10.25143 -10.23770 -10.23409 -10.23406 -10.21223 -10.20152 -10.19851 -10.19567 -10.19457 -10.18380 -10.14990 -10.14912 -10.14875 -9.47872 -9.47803 -7.24324 -7.24257 -7.23363 -7.23323 -7.23295 -7.23241 -1.09950 -1.02894 -0.92725 -0.91803 -0.88390 -0.86966 -0.84020 -0.81917 -0.79804 -0.76126 -0.74553 -0.69013 -0.68212 -0.67992 -0.66320 -0.64067 -0.63093 -0.60873 -0.58731 -0.55394 -0.53684 -0.53426 -0.50706 -0.49322 -0.48944 -0.47469 -0.46600 -0.46435 -0.45080 -0.44606 -0.44264 -0.43335 -0.42966 -0.41798 -0.41097 -0.39070 -0.38604 -0.38485 -0.37615 -0.37503 -0.37004 -0.36299 -0.35999 -0.34743 -0.33312 -0.33085 -0.32855 -0.32477 -0.32389 -0.31443 -0.30471 -0.29552 -0.28391 -0.27235 -0.26766 -0.25164 -0.04784 -0.03661 -0.03145 -0.01009 0.00021 0.00277 0.01265 0.01597 0.02005 0.02229 0.02529 0.03348 0.03906 0.04058 0.04433 0.04661 0.04952 0.05318 0.05862 0.06059 0.07008 0.07182 0.07348 0.07683 0.08040 0.08494 0.08700 0.09333 0.09521 0.10328 0.10415 0.10587 0.11164 0.11721 0.11810 0.12038 0.12165 0.12790 0.13151 0.13249 0.13494 0.13854 0.14048 0.14472 0.14944 0.15138 0.15707 0.15973 0.16301 0.16402 0.16983 0.17403 0.17607 0.17708 0.17771 0.18281 0.18472 0.19059 0.19390 0.19415 0.19899 0.20231 0.20404 0.20743 0.21029 0.21398 0.21518 0.21783 0.21915 0.22263 0.22661 0.22968 0.23173 0.23345 0.23583 0.23734 0.23953 0.24194 0.24418 0.24780 0.24919 0.25444 0.25752 0.26302 0.26559 0.27039 0.27329 0.27433 0.27752 0.27881 0.28436 0.28628 0.28889 0.29065 0.29287 0.29777 0.30209 0.30938 0.31012 0.31564 0.31651 0.32243 0.32457 0.33209 0.33397 0.33543 0.34935 0.35037 0.35817 0.36047 0.36314 0.37043 0.37095 0.38257 0.38685 0.39637 0.40518 0.40640 0.41962 0.42544 0.43051 0.43108 0.44018 0.44773 0.45196 0.45894 0.46736 0.47384 0.47725 0.47825 0.49072 0.49171 0.51078 0.51441 0.51859 0.52492 0.53592 0.55003 0.55373 0.56207 0.56813 0.57818 0.58371 0.58773 0.58952 0.59650 0.60031 0.60135 0.61239 0.62000 0.62181 0.63142 0.63212 0.63779 0.64110 0.64571 0.65378 0.65773 0.66621 0.67232 0.67565 0.67960 0.68540 0.69498 0.69713 0.70213 0.70937 0.71122 0.71803 0.72461 0.72741 0.73351 0.73840 0.74078 0.74814 0.75269 0.76367 0.76693 0.77132 0.77653 0.78216 0.79235 0.80229 0.80431 0.81992 0.82517 0.82766 0.83927 0.84804 0.84991 0.86032 0.86407 0.86656 0.86963 0.88066 0.88404 0.88884 0.89601 0.89704 0.90428 0.90983 0.91702 0.92354 0.93212 0.93592 0.94015 0.94255 0.95212 0.96258 0.96699 0.97331 0.98336 0.98522 0.99226 1.01184 1.01784 1.03034 1.03424 1.04325 1.05519 1.06602 1.06780 1.08296 1.09707 1.10732 1.11207 1.12297 1.12942 1.14860 1.15570 1.16488 1.17878 1.19380 1.19602 1.21455 1.22396 1.24151 1.24732 1.25459 1.26290 1.27992 1.28273 1.29603 1.31476 1.32021 1.33100 1.33448 1.35321 1.36192 1.38440 1.39166 1.41769 1.42916 1.44553 1.46222 1.46924 1.48181 1.49467 1.50638 1.51078 1.51401 1.52229 1.53927 1.54984 1.55703 1.56268 1.56822 1.56841 1.58110 1.59268 1.60021 1.60478 1.61477 1.62018 1.62416 1.63690 1.65110 1.66678 1.67077 1.67918 1.68148 1.69157 1.70189 1.71153 1.72341 1.72612 1.73205 1.74696 1.75691 1.76809 1.77136 1.77989 1.78970 1.79705 1.80173 1.80966 1.82690 1.83975 1.84286 1.85150 1.86010 1.87275 1.87849 1.88261 1.89514 1.90534 1.90904 1.93059 1.93877 1.95301 1.95714 1.97024 1.97661 1.99445 2.00812 2.01468 2.02179 2.04117 2.04532 2.05930 2.06321 2.06933 2.09236 2.11125 2.13162 2.14295 2.14602 2.15594 2.17205 2.19227 2.19582 2.21295 2.22834 2.24289 2.26499 2.27357 2.28041 2.29446 2.31364 2.32083 2.32998 2.34778 2.36278 2.36721 2.39155 2.39357 2.41073 2.43525 2.43924 2.46013 2.46214 2.47158 2.47421 2.48485 2.49824 2.51439 2.52357 2.54497 2.54969 2.55451 2.55598 2.56546 2.56804 2.57298 2.58356 2.59430 2.60283 2.61156 2.61954 2.62822 2.64602 2.66249 2.67205 2.68961 2.69511 2.69814 2.70511 2.73690 2.74125 2.75351 2.76171 2.76935 2.77232 2.77746 2.78679 2.79909 2.80220 2.82396 2.83364 2.83503 2.84306 2.85056 2.86106 2.87786 2.88750 2.89208 2.91518 2.93033 2.93884 2.95604 2.96917 3.00516 3.02249 3.04013 3.05905 3.06641 3.08108 3.10464 3.11928 3.13410 3.13944 3.15447 3.15812 3.18984 3.19612 3.22283 3.22894 3.25279 3.27708 3.30210 3.32398 3.33590 3.36290 3.46365 3.47374 3.53510 3.55661 3.56189 3.63053 3.64730 3.68485 3.70068 3.73742 3.78986 3.79949 3.80642 3.81711 3.83588 3.84363 3.84634 3.87091 3.87538 3.90694 3.92557 3.93311 4.00974 4.05387 4.06199 4.13153 4.14415 4.19665 4.26176 4.30777 4.31297 4.40501 4.47686 4.66680 4.81108 4.82259 5.14160 5.20691 5.42104 5.43057 5.67513 9.77078 9.82463 23.49092 23.72952 23.81198 23.84168 23.88013 23.93261 23.93756 23.95192 23.99077 24.00695 24.01280 24.02382 24.06592 24.14633 24.27223 25.83004 25.96914 26.10436 26.30107 26.58287 26.75001 35.49378 35.53266 35.69063 49.97206 215.76215 215.82528 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 0.192640 0.380654 -0.280692 0.261608 -0.132857 -0.239329 0.709144 -0.387210 -0.551748 -0.690055 -0.710209 -0.583381 -1.331294 1.015916 0.004218 0.322102 -0.781685 -0.038323 -0.290545 -0.514106 0.562234 0.176850 0.157597 0.158136 0.149534 0.163045 0.171121 0.153795 0.158130 0.167494 0.161833 0.206967 0.288363 0.208136 0.182633 0.187859 0.200589 0.190837 -0.00000 5.46041579e-01 5.75966030e-01 -2.06483062e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.3879 1.4640 -5.2483 5.6226 -156.1163 -141.7421 -142.9119 -3.7164 -4.8087 -1.4365 -9.1929 5.1813 4.0115 -3.7164 -4.8087 -1.4365 -12.2345 8.2932 -27.5281 0.4513 11.6146 62.2276 44.4961 1.6853 0.8960 11.3524 -7943.6337 -1869.4066 -1345.1498 -33.7959 -297.4250 -20.9874 -25.5074 -47.8002 -42.1341 -1623.1351 -1585.2287 -556.8783 -123.9378 -26.8870 -12.8368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1742.0136873 3.266E-9 5.505E-6 -6.5814715,2.1916344,4.3898371,-4.6271133,-1.0995134,-0.6830728 C01[X(C15H17Cl2N3O1)] 0.6317952 -0.9755337 -1.8821776 -0.000002196 -0.000004972 0.000005579 0.000007417 -0.000000075 -0.000001749 0.000002239 -0.000003831 0.000012408 0.000009006 -0.000000031 -0.000008276 -0.000014286 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-0.000000170 -0.000000216 -0.000005911 0.000001945 -0.000002821 -0.000000210 -0.000003984 0.000001317 -0.000006153 -0.000001168 0.000000988 -0.000004021 -0.000001264 -0.000000620 -0.000000709 0.000000517 -0.000006112 -0.000000516 -0.000001760 -0.000000546 -0.000003325 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:1.1111,.0647,2.6245;5.5528,.2477,-.4556;-1.922,1.6644,1.191;-2.61,-1.0198,.1124;-3.632,-.539,.884;-4.3767,-2.1809,-.4748;-1.6476,1.6914,-1.2887;-1.2272,1.0684,.0831;-1.2525,3.1792,-1.2458;-3.1576,1.5858,-1.5617;-.8658,.9965,-2.4156;-1.2996,-.4464,.1442;-.2583,-1.2811,.1531;1.1641,-.8805,.0437;-3.0844,-1.9897,-.6955;1.8844,-.2703,1.0768;1.8535,-1.1542,-1.1453;-4.6617,-1.2676,.4944;3.2252,.0809,.9407;3.1904,-.8157,-1.3147;3.8577,-.1952,-.2641;-.1799,1.3341,.2266;-1.497,3.6592,-2.1977;-1.7854,3.7091,-.4529;-.1778,3.2956,-1.0734;-3.3983,2.1447,-2.4708;-3.744,2.013,-.7447;-3.4817,.5552,-1.7187;-1.1574,-.0518,-2.5223;.2116,1.032,-2.2303;-1.0633,1.4986,-3.367;-.4478,-2.3507,.175;-2.7823,1.2202,1.2794;-2.4673,-2.4996,-1.4173;1.3197,-1.6316,-1.9583;-5.6428,-1.139,.9242;3.7571,.5528,1.7555;3.6995,-1.0277,-2.2457; Gaussian 16 GINC-COPERNICIO PAULAPLA Optimization diniconazole_E CONF2 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:1.1111,.0647,2.6245;5.5528,.2477,-.4556;-1.922,1.6644,1.191;-2.61,-1.0198,.1124;-3.632,-.539,.884;-4.3767,-2.1809,-.4748;-1.6476,1.6914,-1.2887;-1.2272,1.0684,.0831;-1.2525,3.1792,-1.2458;-3.1576,1.5858,-1.5617;-.8658,.9965,-2.4156;-1.2996,-.4464,.1442;-.2583,-1.2811,.1531;1.1641,-.8805,.0437;-3.0844,-1.9897,-.6955;1.8844,-.2703,1.0768;1.8535,-1.1542,-1.1453;-4.6617,-1.2676,.4944;3.2252,.0809,.9407;3.1904,-.8157,-1.3147;3.8577,-.1952,-.2641;-.1799,1.3341,.2266;-1.497,3.6592,-2.1977;-1.7854,3.7091,-.4529;-.1778,3.2956,-1.0734;-3.3983,2.1447,-2.4708;-3.744,2.013,-.7447;-3.4817,.5552,-1.7187;-1.1574,-.0518,-2.5223;.2116,1.032,-2.2303;-1.0633,1.4986,-3.367;-.4478,-2.3507,.175;-2.7823,1.2202,1.2794;-2.4673,-2.4996,-1.4173;1.3197,-1.6316,-1.9583;-5.6428,-1.139,.9242;3.7571,.5528,1.7555;3.6995,-1.0277,-2.2457; Optimization diniconazole_E CONF2 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/CONF2/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 1.7623 1.7625 1.4371 0.9722 1.3679 1.4307 1.3486 1.3202 1.3249 1.3619 1.5642 1.54 1.5381 1.5375 1.5178 1.0899 1.0938 1.0925 1.0947 1.094 1.0927 1.0917 1.0934 1.0938 1.0937 1.3346 1.4818 1.0865 1.3994 1.4014 1.0778 1.3928 1.3894 1.0834 1.0788 1.3884 1.0815 1.3908 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 20 107.9656 122.0712 109.144 128.5878 102.8453 103.0599 106.9399 113.0931 109.0341 108.8548 109.0575 109.7605 112.3918 111.088 105.1911 114.8292 106.0612 106.4891 110.0243 111.3269 111.0426 108.0453 108.0513 108.2357 109.1722 111.5483 112.4463 107.6677 107.3062 108.5028 111.663 111.2265 109.7724 108.0837 107.888 108.0766 116.2814 117.6557 125.9619 125.4074 118.6705 115.7897 123.8797 118.8197 117.2777 110.3084 122.688 126.9953 120.3561 117.4099 122.2298 121.9525 118.7069 119.3351 114.6363 121.7335 123.6297 118.2424 120.6555 121.1017 118.5681 120.6565 120.7752 118.8457 119.4367 121.7169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 83.8855 -46.3279 -161.158 175.8837 0.5769 -46.0258 137.4069 128.299 -48.2682 -0.8411 178.1749 -175.7522 3.2638 -0.1419 179.5877 0.7029 -178.2602 -0.3443 179.9319 62.4546 -169.2727 -51.9726 -57.3558 70.9169 -171.783 -179.7608 -51.4881 65.812 178.2399 -62.0094 58.6636 -59.2614 60.4893 -178.8377 60.4707 -179.7786 -59.1056 173.1201 54.2543 -67.9067 54.4136 -64.4522 173.3868 -64.881 176.2532 54.0922 66.8796 -53.9561 -173.5171 -176.6796 62.4846 -57.0764 -57.5094 -178.3452 62.0938 59.9534 -123.8036 -68.9706 107.2723 173.9725 -9.7845 173.2942 -2.3357 -2.9026 -178.5325 73.7644 -108.0269 -110.4939 67.7149 0.1469 179.382 -178.0873 1.1477 -179.5412 1.3213 -1.2143 179.6482 178.9579 -0.8236 -0.2985 179.9199 0.4325 -179.3608 179.5646 -0.2287 179.7828 -0.5441 -0.4366 179.2364 -179.8497 0.4792 -0.0566 -179.7278 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00216 0.00360 0.00402 0.00423 0.00543 0.00658 0.00962 0.01193 0.01480 0.01680 0.01784 0.01876 0.02082 0.02311 0.02437 0.02467 0.02666 0.02851 0.02971 0.03225 0.03522 0.03683 0.04057 0.04458 0.04459 0.04508 0.04519 0.04612 0.04667 0.04769 0.04929 0.05146 0.05792 0.06599 0.07204 0.07403 0.07962 0.11135 0.11347 0.11817 0.11822 0.11860 0.11922 0.12232 0.12338 0.12372 0.13343 0.14166 0.14305 0.14423 0.14614 0.15238 0.15300 0.15344 0.15641 0.17497 0.17804 0.17990 0.18318 0.18525 0.18995 0.19700 0.20132 0.21837 0.22598 0.23653 0.24956 0.25020 0.25396 0.25620 0.27146 0.27511 0.28817 0.30252 0.32149 0.32810 0.32903 0.33080 0.33105 0.33200 0.33210 0.33237 0.33443 0.33834 0.34099 0.34131 0.34364 0.35328 0.35894 0.36122 0.36318 0.36393 0.36476 0.37276 0.37641 0.40552 0.41386 0.41662 0.43598 0.44511 0.46314 0.46370 0.47852 0.49151 0.50481 0.52807 0.56858 0.64083 Angle between quadratic step and forces= 65.22 degrees. 1 2 0.00012338 0.00000001 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 3.33024 3.33068 2.71582 1.83718 2.58489 2.70360 2.54844 2.49483 2.50365 2.57366 2.95588 2.91019 2.90655 2.90552 2.86825 2.05961 2.06693 2.06456 2.06863 2.06728 2.06484 2.06294 2.06615 2.06691 2.06682 2.52203 2.80015 2.05312 2.64453 2.64833 2.03678 2.63193 2.62566 2.04736 2.03860 2.62369 2.04368 2.62818 2.04471 1.88436 2.13054 1.90492 2.24428 1.79499 1.79873 1.86645 1.97385 1.90300 1.89988 1.90341 1.91568 1.96161 1.93885 1.83593 2.00415 1.85112 1.85858 1.92029 1.94302 1.93806 1.88575 1.88585 1.88907 1.90541 1.94688 1.96256 1.87916 1.87285 1.89373 1.94889 1.94127 1.91589 1.88642 1.88300 1.88629 2.02949 2.05348 2.19845 2.18877 2.07119 2.02091 2.16211 2.07379 2.04688 1.92524 2.14131 2.21649 2.10061 2.04919 2.13331 2.12847 2.07183 2.08279 2.00078 2.12465 2.15774 2.06372 2.10584 2.11362 2.06940 2.10585 2.10792 2.07425 2.08456 2.12436 1.46408 -0.80857 -2.81274 3.06975 0.01007 -0.80330 2.39820 2.23924 -0.84244 -0.01468 3.10974 -3.06745 0.05696 -0.00248 3.13440 0.01227 -3.11123 -0.00601 3.14040 1.09004 -2.95437 -0.90709 -1.00105 1.23773 -2.99818 -3.13742 -0.89864 1.14864 3.11087 -1.08227 1.02387 -1.03431 1.05574 -3.12131 1.05541 -3.13773 -1.03159 3.02152 0.94692 -1.18520 0.94970 -1.12490 3.02617 -1.13239 3.07620 0.94409 1.16727 -0.94171 -3.02845 -3.08364 1.09056 -0.99617 -1.00373 -3.11271 1.08374 1.04638 -2.16078 -1.20376 1.87226 3.03639 -0.17077 3.02455 -0.04077 -0.05066 -3.11598 1.28743 -1.88542 -1.92848 1.18185 0.00256 3.13081 -3.10821 0.02003 -3.13359 0.02306 -0.02119 3.13545 3.12341 -0.01438 -0.00521 3.14019 0.00755 -3.13044 3.13399 -0.00399 3.13780 -0.00950 -0.00762 3.12827 -3.13897 0.00836 -0.00099 -3.13684 0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00001 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0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 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 -0.00004 -0.00001 -0.00001 0.00003 -0.00001 -0.00001 0.00001 0.00004 0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00003 -0.00004 0.00001 -0.00001 0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00014 -0.00016 -0.00015 0.00009 -0.00003 0.00013 0.00011 0.00028 0.00025 -0.00005 -0.00001 -0.00018 -0.00014 0.00010 -0.00000 0.00010 0.00006 -0.00012 -0.00002 -0.00007 -0.00007 -0.00004 -0.00008 -0.00008 -0.00005 -0.00007 -0.00007 -0.00005 0.00004 0.00004 0.00003 0.00008 0.00009 0.00008 0.00003 0.00003 0.00002 0.00008 0.00010 0.00006 0.00005 0.00007 0.00004 0.00010 0.00012 0.00008 0.00007 0.00006 0.00007 0.00008 0.00007 0.00007 0.00003 0.00002 0.00003 0.00003 0.00006 -0.00001 0.00002 -0.00002 0.00001 -0.00001 0.00004 -0.00004 0.00001 -0.00003 -0.00003 -0.00007 -0.00007 0.00004 0.00003 0.00004 0.00003 -0.00003 -0.00003 -0.00003 -0.00002 -0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00003 -0.00003 -0.00003 -0.00002 0.00003 0.00002 0.00004 0.00004 3.33028 3.33072 2.71584 1.83719 2.58492 2.70357 2.54844 2.49480 2.50364 2.57367 2.95587 2.91019 2.90656 2.90552 2.86826 2.05960 2.06693 2.06457 2.06864 2.06729 2.06485 2.06294 2.06615 2.06691 2.06683 2.52204 2.80016 2.05312 2.64452 2.64833 2.03678 2.63193 2.62566 2.04736 2.03860 2.62369 2.04368 2.62817 2.04471 1.88432 2.13054 1.90491 2.24431 1.79498 1.79872 1.86646 1.97389 1.90301 1.89986 1.90340 1.91565 1.96165 1.93882 1.83589 2.00416 1.85111 1.85861 1.92031 1.94303 1.93806 1.88573 1.88584 1.88906 1.90539 1.94691 1.96259 1.87914 1.87283 1.89372 1.94889 1.94128 1.91589 1.88642 1.88300 1.88629 2.02947 2.05350 2.19846 2.18877 2.07120 2.02090 2.16214 2.07377 2.04688 1.92525 2.14133 2.21646 2.10060 2.04918 2.13333 2.12847 2.07183 2.08279 2.00080 2.12465 2.15773 2.06370 2.10585 2.11364 2.06940 2.10584 2.10794 2.07423 2.08456 2.12438 1.46394 -0.80874 -2.81289 3.06984 0.01004 -0.80317 2.39831 2.23952 -0.84219 -0.01473 3.10972 -3.06763 0.05682 -0.00238 3.13439 0.01237 -3.11116 -0.00613 3.14038 1.08997 -2.95443 -0.90713 -1.00113 1.23766 -2.99823 -3.13749 -0.89871 1.14859 3.11091 -1.08223 1.02390 -1.03422 1.05583 -3.12123 1.05544 -3.13770 -1.03157 3.02159 0.94701 -1.18513 0.94975 -1.12483 3.02621 -1.13229 3.07631 0.94417 1.16734 -0.94165 -3.02838 -3.08356 1.09063 -0.99610 -1.00370 -3.11269 1.08377 1.04641 -2.16073 -1.20378 1.87227 3.03637 -0.17076 3.02455 -0.04073 -0.05070 -3.11597 1.28740 -1.88545 -1.92855 1.18178 0.00260 3.13084 -3.10817 0.02006 -3.13362 0.02304 -0.02123 3.13543 3.12339 -0.01439 -0.00521 3.14019 0.00755 -3.13044 3.13399 -0.00401 3.13777 -0.00952 -0.00765 3.12824 -3.13894 0.00839 -0.00095 -3.13681 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000003 0.000525 0.000123 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.532569e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 2 3 3 4 4 4 5 6 6 7 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 13 13 14 14 15 16 17 17 18 19 19 20 20 16 21 8 33 5 12 15 18 15 18 8 9 10 11 12 22 23 24 25 26 27 28 29 30 31 13 14 32 16 17 34 19 20 35 36 21 37 21 38 1.7623 1.7625 1.4371 0.9722 1.3679 1.4307 1.3486 1.3202 1.3249 1.3619 1.5642 1.54 1.5381 1.5375 1.5178 1.0899 1.0938 1.0925 1.0947 1.094 1.0927 1.0917 1.0934 1.0938 1.0937 1.3346 1.4818 1.0865 1.3994 1.4014 1.0778 1.3928 1.3894 1.0834 1.0788 1.3884 1.0815 1.3908 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 20 107.9656 122.0712 109.144 128.5878 102.8453 103.0599 106.9399 113.0931 109.0341 108.8548 109.0575 109.7605 112.3918 111.088 105.1911 114.8292 106.0612 106.4891 110.0243 111.3269 111.0426 108.0453 108.0513 108.2357 109.1722 111.5483 112.4463 107.6677 107.3062 108.5028 111.663 111.2265 109.7724 108.0837 107.888 108.0766 116.2814 117.6557 125.9619 125.4074 118.6705 115.7897 123.8797 118.8197 117.2777 110.3084 122.688 126.9953 120.3561 117.4099 122.2298 121.9525 118.7069 119.3351 114.6363 121.7335 123.6297 118.2424 120.6555 121.1017 118.5681 120.6565 120.7752 118.8457 119.4367 121.7169 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 83.8855 -46.3279 -161.158 175.8837 0.5769 -46.0258 137.4069 128.299 -48.2682 -0.8411 178.1749 -175.7522 3.2638 -0.1419 179.5877 0.7029 -178.2602 -0.3443 179.9319 62.4546 -169.2727 -51.9726 -57.3558 70.9169 -171.783 -179.7608 -51.4881 65.812 178.2399 -62.0094 58.6636 -59.2614 60.4893 -178.8377 60.4707 -179.7786 -59.1056 173.1201 54.2543 -67.9067 54.4136 -64.4522 173.3868 -64.881 176.2532 54.0922 66.8796 -53.9561 -173.5171 -176.6796 62.4846 -57.0764 -57.5094 -178.3452 62.0938 59.9534 -123.8036 -68.9706 107.2723 173.9725 -9.7845 173.2942 -2.3357 -2.9026 -178.5325 73.7644 -108.0269 -110.4939 67.7149 0.1469 179.382 -178.0873 1.1477 -179.5412 1.3213 -1.2143 179.6482 178.9579 -0.8236 -0.2985 179.9199 0.4325 -179.3608 179.5646 -0.2287 179.7828 -0.5441 -0.4366 179.2364 -179.8497 0.4792 -0.0566 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1975.7876989259 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 -0.0503072250 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.408346 0.000000 3.716728 7.784100 0.000000 4.618781 8.280167 2.973434 0.000000 5.088292 9.315322 2.805913 1.367863 0.000000 6.690582 10.222217 4.856574 2.194125 2.257611 0.000000 5.056670 7.390871 2.494944 3.199904 3.692271 4.806689 0.000000 3.596348 6.850716 1.437147 2.504721 3.001425 4.559465 1.564186 0.000000 5.501488 7.451880 2.946329 4.617230 4.901347 6.251826 1.540006 2.494399 0.000000 6.169272 8.881759 3.018282 3.145032 3.274315 4.105480 1.538083 2.588368 2.503654 0.000000 5.493577 6.752851 3.816957 3.674050 4.571373 5.117519 1.537536 2.525743 2.506372 2.515707 0.000000 3.496401 6.913580 2.436974 1.430685 2.448697 3.586062 2.596980 1.517814 3.883216 3.239120 2.970316 0.000000 3.129567 6.039633 3.538557 2.366544 3.530873 4.262039 3.583964 2.542451 4.779116 4.423313 3.486432 1.334599 0.000000 2.748950 4.558867 4.161378 3.777297 4.881141 5.714899 4.036796 3.085139 4.897350 5.228483 3.700282 2.503672 1.481776 0.000000 5.731082 8.925538 4.273478 1.348578 2.213506 1.324875 3.995792 3.661670 5.511462 3.679615 4.098595 2.504456 3.034656 4.452694 0.000000 1.762285 4.009287 4.271369 4.657362 5.526279 6.727443 4.681703 3.530015 5.208931 5.985628 4.622212 3.322412 2.542823 1.399425 5.548520 0.000000 4.030956 4.015726 5.259057 4.639283 5.881141 6.349715 4.513969 3.992465 5.332521 5.726444 3.692424 3.479351 2.482289 1.401434 5.028237 2.391664 0.000000 6.295837 10.369969 4.072787 2.101655 1.320208 1.361921 4.584710 4.174010 5.867293 3.825120 5.291857 3.478633 4.416675 5.856051 2.103708 6.647187 6.719381 0.000000 2.702820 2.719433 5.391136 5.995611 6.885437 8.056565 5.595380 4.640507 5.867699 7.019036 5.370225 4.624563 3.822340 2.444810 6.839290 1.392758 2.785409 8.013842 0.000000 4.540554 2.729490 6.210223 5.976882 7.173329 7.734970 5.449117 5.001903 5.975245 6.791569 4.577000 4.735503 3.776864 2.440397 6.413620 2.778983 1.389439 8.070523 2.427379 0.000000 3.994409 1.762519 6.243437 6.530885 7.584973 8.473005 5.909108 5.250998 6.201966 7.353230 5.325465 5.179508 4.277195 2.796371 7.183213 2.386941 2.390174 8.620071 1.388397 1.390771 0.000000 3.004709 5.874536 2.018454 3.385101 3.982160 5.519030 2.139596 1.089898 2.592835 3.482514 2.750546 2.104923 2.617420 2.596973 4.509310 2.749178 3.494079 5.189127 3.698015 4.284452 4.345310 0.000000 6.555688 8.023296 3.955162 5.335575 5.628539 6.735556 2.172904 3.462260 1.093774 2.731562 2.745121 4.730720 5.609624 5.719669 6.056960 6.131609 5.958398 6.444890 6.704696 6.540372 6.875188 3.608072 0.000000 5.580496 8.113619 2.627131 4.833429 4.821194 6.434881 2.188382 2.751765 1.092517 2.760676 3.472206 4.226242 5.253759 5.478218 5.850068 5.625144 6.113361 5.825678 6.341281 6.780539 6.864670 2.946182 1.769255 0.000000 5.076897 6.520077 3.291002 5.093569 5.519739 6.926849 2.186446 2.720137 1.094673 3.470092 2.749683 4.091934 4.738941 4.526450 6.043677 4.646627 4.892081 6.586865 5.096188 5.320366 5.396850 2.353207 1.771067 1.772116 0.000000 7.114982 9.369199 3.977234 4.160278 4.302483 4.863284 2.160462 3.520573 2.678649 1.093957 2.781151 4.237473 5.336719 6.024106 4.510340 6.806125 6.341996 4.693848 7.730968 7.315139 7.936858 4.276758 2.446078 3.020106 3.694467 0.000000 6.222510 9.467377 2.681026 3.349389 3.029528 4.249941 2.189555 2.812830 2.796191 1.092668 3.479848 3.579676 4.879322 5.751843 4.057032 6.341103 6.443924 3.624918 7.425872 7.510853 7.930509 3.755932 3.141709 2.607336 3.804088 1.765282 0.000000 6.340200 9.127607 3.482693 2.567765 2.827375 3.135981 2.199912 2.931377 3.475393 1.091661 2.742911 3.038945 4.155286 5.172150 2.771529 6.106629 5.631666 3.100472 7.230512 6.823484 7.519702 3.910584 3.715302 3.798322 4.340786 1.760392 1.772776 0.000000 5.625764 7.027694 4.161500 3.160448 4.238362 4.369043 2.191022 2.836856 3.475280 2.757701 1.093358 2.699220 3.078545 3.558178 3.287178 4.717349 3.489581 4.781073 5.587241 4.576619 5.501950 3.229912 3.740605 4.338355 3.776803 3.138231 3.756802 2.533071 0.000000 5.031357 5.682760 4.081361 4.202342 5.190432 5.869993 2.185878 2.724577 2.779021 3.479235 1.093760 3.179272 3.354461 3.120336 4.727575 3.928248 2.941591 6.038358 4.476817 3.622982 4.320467 2.506168 3.134042 3.783384 2.571753 3.785085 4.337749 3.758938 1.770354 0.000000 6.533166 7.335765 4.641119 4.565193 5.368571 5.734305 2.167480 3.480680 2.712819 2.766400 1.093716 4.020859 4.557000 4.717459 4.836336 5.618225 4.525593 5.959155 6.241541 5.259432 6.059116 3.704194 2.494658 3.728254 3.045301 2.583198 3.785159 3.075042 1.768123 1.770565 0.000000 3.776849 6.569394 4.396248 2.539798 3.731564 3.985882 4.463216 3.508058 5.765941 5.084776 4.253218 2.086360 1.086466 2.185614 2.799956 3.252772 2.910443 4.362647 4.471041 4.220395 4.834858 3.694891 6.545972 6.237404 5.789003 5.992823 5.545554 4.608161 3.614367 4.202766 5.267037 0.000000 4.278225 8.569163 0.972195 2.531582 1.993256 4.145671 2.846798 1.967860 3.543221 2.888952 4.168428 2.502943 3.727702 4.638311 3.780893 4.903082 5.745234 3.215192 6.123969 6.822586 6.962393 2.809570 4.437443 3.192051 4.077535 3.911207 2.377013 3.149565 4.325558 4.616987 4.961964 4.406958 0.000000 5.976360 8.532020 4.943614 2.133153 3.239862 2.153032 4.272279 4.064478 5.809786 4.145755 3.972945 2.831475 2.971655 4.235949 1.077817 5.488856 4.533606 3.160399 6.680133 5.903864 6.829759 4.757267 6.283410 6.320081 6.240574 4.852375 4.737722 3.232889 2.988030 4.506645 4.664579 2.576049 4.605231 0.000000 4.891122 4.869219 5.593794 4.483831 5.813099 5.911942 4.505075 4.236052 5.501613 5.527670 3.448590 3.561706 2.659120 2.143924 4.595504 3.373986 1.083417 6.475022 3.868822 2.139934 3.372676 3.977176 5.998668 6.358581 5.225263 6.064858 6.355899 5.281413 2.991687 2.897779 4.178696 2.862124 5.953293 3.922688 0.000000 7.067878 11.365279 4.666287 3.141843 2.098786 2.155450 5.372999 5.007796 6.529203 4.447485 6.207639 4.466717 5.441315 6.868492 3.145311 7.578671 7.776768 1.078781 8.951563 9.118286 9.620914 6.037045 7.068027 6.346684 7.315925 5.229359 4.040525 3.811242 5.760099 6.995596 6.807623 5.386846 3.724837 4.173469 7.551695 0.000000 2.827522 2.864799 5.814368 6.761124 7.520012 8.865996 6.306711 5.282579 6.403263 7.738476 6.242298 5.400484 4.696217 3.421750 7.699232 2.155302 3.866851 8.705226 1.081470 3.408925 2.156029 4.295127 7.272084 6.749674 5.568560 8.461385 8.040506 8.029368 6.543525 5.356057 7.097213 5.348820 6.590587 7.624144 4.950268 9.587054 0.000000 5.622474 2.875062 7.117571 6.735749 7.986546 8.348057 6.074622 5.838587 6.574194 7.370066 4.996825 5.571373 4.634917 3.419246 7.024894 3.860996 2.152770 8.802030 3.406901 1.082013 2.155215 5.171081 6.998075 7.465644 5.924438 7.777734 8.179532 7.372458 4.961719 4.050732 5.506682 4.980920 7.713153 6.393896 2.471971 9.866061 4.302475 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:1.2557,-1.8018,1.9315;5.5915,.4698,-.3686;-1.7909,.3208,2.095;-2.5716,-.9115,-.496;-3.5562,-1.0948,.4358;-4.3814,-1.3743,-1.6469;-1.6016,2.0344,.2915;-1.1472,.6466,.8521;-1.1742,3.0962,1.3218;-3.122,2.131,.0797;-.8737,2.3016,-1.0362;-1.2492,-.5032,-.1335;-.2259,-1.1111,-.7372;1.2,-.7318,-.6001;-3.0937,-1.0734,-1.7288;1.968,-.9845,.5422;1.8421,-.1151,-1.6823;-4.6137,-1.3702,-.305;3.3104,-.6238,.6293;3.1792,.2589,-1.628;3.8951,.0013,-.4638;-.0903,.7515,1.0967;-1.4412,4.0945,.9636;-1.6682,2.9383,2.2834;-.092,3.0725,1.4848;-3.3821,3.1578,-.1936;-3.6708,1.8812,.9909;-3.4728,1.482,-.7249;-1.1908,1.6055,-1.8174;.2099,2.21,-.9191;-1.0933,3.3161,-1.3808;-.4368,-1.9095,-1.4432;-2.6567,-.0713,1.8906;-2.5127,-.9487,-2.628;1.2708,.086,-2.5806;-5.5765,-1.5774,.1353;3.8798,-.8303,1.5253;3.6513,.7432,-2.4726; 0.4666162 0.1470364 0.1405374 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= 1.12D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.83D-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 -1742.01368733134 -1742.01368733 1 1.736285153250e+03 -8.048818840325e+03 2.594774986298e+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= 2.87D+02 8.52D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 4.19D-14 1.00D-09 XBig12= 4.78D+01 8.37D-01. 114 vectors produced by pass 2 Test12= 4.19D-14 1.00D-09 XBig12= 3.85D-01 4.97D-02. 114 vectors produced by pass 3 Test12= 4.19D-14 1.00D-09 XBig12= 2.49D-03 3.42D-03. 114 vectors produced by pass 4 Test12= 4.19D-14 1.00D-09 XBig12= 7.83D-06 2.38D-04. 104 vectors produced by pass 5 Test12= 4.19D-14 1.00D-09 XBig12= 1.77D-08 1.31D-05. 48 vectors produced by pass 6 Test12= 4.19D-14 1.00D-09 XBig12= 2.81D-11 4.05D-07. 3 vectors produced by pass 7 Test12= 4.19D-14 1.00D-09 XBig12= 3.57D-14 1.31D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 725 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 324.77 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 404.349 29.124 250.779 -6.024 -15.817 319.181 408.103 30.982 260.115 -5.868 -21.024 349.623 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT128083.300S Mon Jul 5 23:07:34 2021 -101.56416 -101.56319 -19.12628 -14.41848 -14.35687 -14.32307 -10.25463 -10.25159 -10.25143 -10.23770 -10.23409 -10.23406 -10.21223 -10.20152 -10.19851 -10.19567 -10.19457 -10.18380 -10.14990 -10.14912 -10.14875 -9.47872 -9.47803 -7.24324 -7.24257 -7.23363 -7.23323 -7.23295 -7.23241 -1.09950 -1.02894 -0.92725 -0.91803 -0.88390 -0.86966 -0.84020 -0.81917 -0.79804 -0.76126 -0.74553 -0.69013 -0.68212 -0.67992 -0.66320 -0.64067 -0.63093 -0.60873 -0.58731 -0.55394 -0.53684 -0.53426 -0.50706 -0.49322 -0.48944 -0.47469 -0.46600 -0.46435 -0.45080 -0.44606 -0.44264 -0.43335 -0.42966 -0.41798 -0.41097 -0.39070 -0.38604 -0.38485 -0.37615 -0.37503 -0.37004 -0.36299 -0.35999 -0.34743 -0.33312 -0.33085 -0.32855 -0.32477 -0.32389 -0.31443 -0.30471 -0.29552 -0.28391 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215.82528 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 0.192640 0.380654 -0.280692 0.261608 -0.132857 -0.239329 0.709144 -0.387210 -0.551748 -0.690055 -0.710209 -0.583381 -1.331294 1.015916 0.004218 0.322102 -0.781685 -0.038323 -0.290545 -0.514106 0.562234 0.176850 0.157597 0.158136 0.149534 0.163045 0.171121 0.153795 0.158130 0.167494 0.161833 0.206967 0.288363 0.208136 0.182633 0.187859 0.200589 0.190837 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 0.192640 0.380654 0.007670 0.261608 -0.132857 -0.239329 0.709144 -0.210360 -0.086481 -0.202094 -0.222751 -0.583381 -1.124327 1.015916 0.212354 0.322102 -0.599052 0.149536 -0.089956 -0.323269 0.562234 0.00000 5.46041701e-01 5.75965956e-01 -2.06483052e+00 4.04349180e+02 2.91242370e+01 2.50778910e+02 -6.02400491e+00 -1.58166213e+01 3.19181398e+02 -6.5438 0.0004 0.0012 0.0018 3.0085 8.5473 25.5439 35.7313 49.1684 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 25.4393 35.6489 49.0470 61.7427 79.5246 102.1089 103.7680 137.7995 153.1494 170.4545 199.1554 223.6335 234.5679 245.4274 266.7032 289.9957 296.3733 308.0394 315.8387 336.9700 343.7653 378.4720 398.8127 407.5542 429.4165 435.7636 463.6570 486.1039 507.6520 528.2094 564.8136 610.1869 648.2623 656.5459 676.6709 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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:1.1111,.0647,2.6245;5.5528,.2477,-.4556;-1.922,1.6644,1.191;-2.61,-1.0198,.1124;-3.632,-.539,.884;-4.3767,-2.1809,-.4748;-1.6476,1.6914,-1.2887;-1.2272,1.0684,.0831;-1.2525,3.1792,-1.2458;-3.1576,1.5858,-1.5617;-.8658,.9965,-2.4156;-1.2996,-.4464,.1442;-.2583,-1.2811,.1531;1.1641,-.8805,.0437;-3.0844,-1.9897,-.6955;1.8844,-.2703,1.0768;1.8535,-1.1542,-1.1453;-4.6617,-1.2676,.4944;3.2252,.0809,.9407;3.1904,-.8157,-1.3147;3.8577,-.1952,-.2641;-.1799,1.3341,.2266;-1.497,3.6592,-2.1977;-1.7854,3.7091,-.4529;-.1778,3.2956,-1.0734;-3.3983,2.1447,-2.4708;-3.744,2.013,-.7447;-3.4817,.5552,-1.7187;-1.1574,-.0518,-2.5223;.2116,1.032,-2.2303;-1.0633,1.4986,-3.367;-.4478,-2.3507,.175;-2.7823,1.2202,1.2794;-2.4673,-2.4996,-1.4173;1.3197,-1.6316,-1.9583;-5.6428,-1.139,.9242;3.7571,.5528,1.7555;3.6995,-1.0277,-2.2457; 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:1.1111,.0647,2.6245;5.5528,.2477,-.4556;-1.922,1.6644,1.191;-2.61,-1.0198,.1124;-3.632,-.539,.884;-4.3767,-2.1809,-.4748;-1.6476,1.6914,-1.2887;-1.2272,1.0684,.0831;-1.2525,3.1792,-1.2458;-3.1576,1.5858,-1.5617;-.8658,.9965,-2.4156;-1.2996,-.4464,.1442;-.2583,-1.2811,.1531;1.1641,-.8805,.0437;-3.0844,-1.9897,-.6955;1.8844,-.2703,1.0768;1.8535,-1.1542,-1.1453;-4.6617,-1.2676,.4944;3.2252,.0809,.9407;3.1904,-.8157,-1.3147;3.8577,-.1952,-.2641;-.1799,1.3341,.2266;-1.497,3.6592,-2.1977;-1.7854,3.7091,-.4529;-.1778,3.2956,-1.0734;-3.3983,2.1447,-2.4708;-3.744,2.013,-.7447;-3.4817,.5552,-1.7187;-1.1574,-.0518,-2.5223;.2116,1.032,-2.2303;-1.0633,1.4986,-3.367;-.4478,-2.3507,.175;-2.7823,1.2202,1.2794;-2.4673,-2.4996,-1.4173;1.3197,-1.6316,-1.9583;-5.6428,-1.139,.9242;3.7571,.5528,1.7555;3.6995,-1.0277,-2.2457; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/water/CONF2/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 CONF2 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 1975.7876989259 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 -0.0503072250 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.408346 0.000000 3.716728 7.784100 0.000000 4.618781 8.280167 2.973434 0.000000 5.088292 9.315322 2.805913 1.367863 0.000000 6.690582 10.222217 4.856574 2.194125 2.257611 0.000000 5.056670 7.390871 2.494944 3.199904 3.692271 4.806689 0.000000 3.596348 6.850716 1.437147 2.504721 3.001425 4.559465 1.564186 0.000000 5.501488 7.451880 2.946329 4.617230 4.901347 6.251826 1.540006 2.494399 0.000000 6.169272 8.881759 3.018282 3.145032 3.274315 4.105480 1.538083 2.588368 2.503654 0.000000 5.493577 6.752851 3.816957 3.674050 4.571373 5.117519 1.537536 2.525743 2.506372 2.515707 0.000000 3.496401 6.913580 2.436974 1.430685 2.448697 3.586062 2.596980 1.517814 3.883216 3.239120 2.970316 0.000000 3.129567 6.039633 3.538557 2.366544 3.530873 4.262039 3.583964 2.542451 4.779116 4.423313 3.486432 1.334599 0.000000 2.748950 4.558867 4.161378 3.777297 4.881141 5.714899 4.036796 3.085139 4.897350 5.228483 3.700282 2.503672 1.481776 0.000000 5.731082 8.925538 4.273478 1.348578 2.213506 1.324875 3.995792 3.661670 5.511462 3.679615 4.098595 2.504456 3.034656 4.452694 0.000000 1.762285 4.009287 4.271369 4.657362 5.526279 6.727443 4.681703 3.530015 5.208931 5.985628 4.622212 3.322412 2.542823 1.399425 5.548520 0.000000 4.030956 4.015726 5.259057 4.639283 5.881141 6.349715 4.513969 3.992465 5.332521 5.726444 3.692424 3.479351 2.482289 1.401434 5.028237 2.391664 0.000000 6.295837 10.369969 4.072787 2.101655 1.320208 1.361921 4.584710 4.174010 5.867293 3.825120 5.291857 3.478633 4.416675 5.856051 2.103708 6.647187 6.719381 0.000000 2.702820 2.719433 5.391136 5.995611 6.885437 8.056565 5.595380 4.640507 5.867699 7.019036 5.370225 4.624563 3.822340 2.444810 6.839290 1.392758 2.785409 8.013842 0.000000 4.540554 2.729490 6.210223 5.976882 7.173329 7.734970 5.449117 5.001903 5.975245 6.791569 4.577000 4.735503 3.776864 2.440397 6.413620 2.778983 1.389439 8.070523 2.427379 0.000000 3.994409 1.762519 6.243437 6.530885 7.584973 8.473005 5.909108 5.250998 6.201966 7.353230 5.325465 5.179508 4.277195 2.796371 7.183213 2.386941 2.390174 8.620071 1.388397 1.390771 0.000000 3.004709 5.874536 2.018454 3.385101 3.982160 5.519030 2.139596 1.089898 2.592835 3.482514 2.750546 2.104923 2.617420 2.596973 4.509310 2.749178 3.494079 5.189127 3.698015 4.284452 4.345310 0.000000 6.555688 8.023296 3.955162 5.335575 5.628539 6.735556 2.172904 3.462260 1.093774 2.731562 2.745121 4.730720 5.609624 5.719669 6.056960 6.131609 5.958398 6.444890 6.704696 6.540372 6.875188 3.608072 0.000000 5.580496 8.113619 2.627131 4.833429 4.821194 6.434881 2.188382 2.751765 1.092517 2.760676 3.472206 4.226242 5.253759 5.478218 5.850068 5.625144 6.113361 5.825678 6.341281 6.780539 6.864670 2.946182 1.769255 0.000000 5.076897 6.520077 3.291002 5.093569 5.519739 6.926849 2.186446 2.720137 1.094673 3.470092 2.749683 4.091934 4.738941 4.526450 6.043677 4.646627 4.892081 6.586865 5.096188 5.320366 5.396850 2.353207 1.771067 1.772116 0.000000 7.114982 9.369199 3.977234 4.160278 4.302483 4.863284 2.160462 3.520573 2.678649 1.093957 2.781151 4.237473 5.336719 6.024106 4.510340 6.806125 6.341996 4.693848 7.730968 7.315139 7.936858 4.276758 2.446078 3.020106 3.694467 0.000000 6.222510 9.467377 2.681026 3.349389 3.029528 4.249941 2.189555 2.812830 2.796191 1.092668 3.479848 3.579676 4.879322 5.751843 4.057032 6.341103 6.443924 3.624918 7.425872 7.510853 7.930509 3.755932 3.141709 2.607336 3.804088 1.765282 0.000000 6.340200 9.127607 3.482693 2.567765 2.827375 3.135981 2.199912 2.931377 3.475393 1.091661 2.742911 3.038945 4.155286 5.172150 2.771529 6.106629 5.631666 3.100472 7.230512 6.823484 7.519702 3.910584 3.715302 3.798322 4.340786 1.760392 1.772776 0.000000 5.625764 7.027694 4.161500 3.160448 4.238362 4.369043 2.191022 2.836856 3.475280 2.757701 1.093358 2.699220 3.078545 3.558178 3.287178 4.717349 3.489581 4.781073 5.587241 4.576619 5.501950 3.229912 3.740605 4.338355 3.776803 3.138231 3.756802 2.533071 0.000000 5.031357 5.682760 4.081361 4.202342 5.190432 5.869993 2.185878 2.724577 2.779021 3.479235 1.093760 3.179272 3.354461 3.120336 4.727575 3.928248 2.941591 6.038358 4.476817 3.622982 4.320467 2.506168 3.134042 3.783384 2.571753 3.785085 4.337749 3.758938 1.770354 0.000000 6.533166 7.335765 4.641119 4.565193 5.368571 5.734305 2.167480 3.480680 2.712819 2.766400 1.093716 4.020859 4.557000 4.717459 4.836336 5.618225 4.525593 5.959155 6.241541 5.259432 6.059116 3.704194 2.494658 3.728254 3.045301 2.583198 3.785159 3.075042 1.768123 1.770565 0.000000 3.776849 6.569394 4.396248 2.539798 3.731564 3.985882 4.463216 3.508058 5.765941 5.084776 4.253218 2.086360 1.086466 2.185614 2.799956 3.252772 2.910443 4.362647 4.471041 4.220395 4.834858 3.694891 6.545972 6.237404 5.789003 5.992823 5.545554 4.608161 3.614367 4.202766 5.267037 0.000000 4.278225 8.569163 0.972195 2.531582 1.993256 4.145671 2.846798 1.967860 3.543221 2.888952 4.168428 2.502943 3.727702 4.638311 3.780893 4.903082 5.745234 3.215192 6.123969 6.822586 6.962393 2.809570 4.437443 3.192051 4.077535 3.911207 2.377013 3.149565 4.325558 4.616987 4.961964 4.406958 0.000000 5.976360 8.532020 4.943614 2.133153 3.239862 2.153032 4.272279 4.064478 5.809786 4.145755 3.972945 2.831475 2.971655 4.235949 1.077817 5.488856 4.533606 3.160399 6.680133 5.903864 6.829759 4.757267 6.283410 6.320081 6.240574 4.852375 4.737722 3.232889 2.988030 4.506645 4.664579 2.576049 4.605231 0.000000 4.891122 4.869219 5.593794 4.483831 5.813099 5.911942 4.505075 4.236052 5.501613 5.527670 3.448590 3.561706 2.659120 2.143924 4.595504 3.373986 1.083417 6.475022 3.868822 2.139934 3.372676 3.977176 5.998668 6.358581 5.225263 6.064858 6.355899 5.281413 2.991687 2.897779 4.178696 2.862124 5.953293 3.922688 0.000000 7.067878 11.365279 4.666287 3.141843 2.098786 2.155450 5.372999 5.007796 6.529203 4.447485 6.207639 4.466717 5.441315 6.868492 3.145311 7.578671 7.776768 1.078781 8.951563 9.118286 9.620914 6.037045 7.068027 6.346684 7.315925 5.229359 4.040525 3.811242 5.760099 6.995596 6.807623 5.386846 3.724837 4.173469 7.551695 0.000000 2.827522 2.864799 5.814368 6.761124 7.520012 8.865996 6.306711 5.282579 6.403263 7.738476 6.242298 5.400484 4.696217 3.421750 7.699232 2.155302 3.866851 8.705226 1.081470 3.408925 2.156029 4.295127 7.272084 6.749674 5.568560 8.461385 8.040506 8.029368 6.543525 5.356057 7.097213 5.348820 6.590587 7.624144 4.950268 9.587054 0.000000 5.622474 2.875062 7.117571 6.735749 7.986546 8.348057 6.074622 5.838587 6.574194 7.370066 4.996825 5.571373 4.634917 3.419246 7.024894 3.860996 2.152770 8.802030 3.406901 1.082013 2.155215 5.171081 6.998075 7.465644 5.924438 7.777734 8.179532 7.372458 4.961719 4.050732 5.506682 4.980920 7.713153 6.393896 2.471971 9.866061 4.302475 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:1.2557,-1.8018,1.9315;5.5915,.4698,-.3686;-1.7909,.3208,2.095;-2.5716,-.9115,-.496;-3.5562,-1.0948,.4358;-4.3814,-1.3743,-1.6469;-1.6016,2.0344,.2915;-1.1472,.6466,.8521;-1.1742,3.0962,1.3218;-3.122,2.131,.0797;-.8737,2.3016,-1.0362;-1.2492,-.5032,-.1335;-.2259,-1.1111,-.7372;1.2,-.7318,-.6001;-3.0937,-1.0734,-1.7288;1.968,-.9845,.5422;1.8421,-.1151,-1.6823;-4.6137,-1.3702,-.305;3.3104,-.6238,.6293;3.1792,.2589,-1.628;3.8951,.0013,-.4638;-.0903,.7515,1.0967;-1.4412,4.0945,.9636;-1.6682,2.9383,2.2834;-.092,3.0725,1.4848;-3.3821,3.1578,-.1936;-3.6708,1.8812,.9909;-3.4728,1.482,-.7249;-1.1908,1.6055,-1.8174;.2099,2.21,-.9191;-1.0933,3.3161,-1.3808;-.4368,-1.9095,-1.4432;-2.6567,-.0713,1.8906;-2.5127,-.9487,-2.628;1.2708,.086,-2.5806;-5.5765,-1.5774,.1353;3.8798,-.8303,1.5253;3.6513,.7432,-2.4726; 0.4666162 0.1470364 0.1405374 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= 1.12D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.83D-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 -1742.01368733125 -1742.01368733 1 1.736285152773e+03 -8.048818840218e+03 2.594774986668e+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. PT1210.700S Mon Jul 5 23:08:55 2021 -101.56416 -101.56319 -19.12628 -14.41848 -14.35687 -14.32307 -10.25463 -10.25159 -10.25143 -10.23770 -10.23409 -10.23406 -10.21223 -10.20152 -10.19851 -10.19567 -10.19457 -10.18380 -10.14990 -10.14912 -10.14875 -9.47872 -9.47803 -7.24324 -7.24257 -7.23363 -7.23323 -7.23295 -7.23241 -1.09950 -1.02894 -0.92725 -0.91803 -0.88390 -0.86966 -0.84020 -0.81917 -0.79804 -0.76126 -0.74553 -0.69013 -0.68212 -0.67992 -0.66320 -0.64067 -0.63093 -0.60873 -0.58731 -0.55394 -0.53684 -0.53426 -0.50706 -0.49322 -0.48944 -0.47469 -0.46600 -0.46435 -0.45080 -0.44606 -0.44264 -0.43335 -0.42966 -0.41798 -0.41097 -0.39070 -0.38604 -0.38485 -0.37615 -0.37503 -0.37004 -0.36299 -0.35999 -0.34743 -0.33312 -0.33085 -0.32855 -0.32477 -0.32389 -0.31443 -0.30471 -0.29552 -0.28391 -0.27235 -0.26766 -0.25164 -0.04784 -0.03661 -0.03145 -0.01009 0.00021 0.00277 0.01265 0.01597 0.02005 0.02229 0.02529 0.03348 0.03906 0.04058 0.04433 0.04661 0.04952 0.05318 0.05862 0.06059 0.07008 0.07182 0.07348 0.07683 0.08040 0.08494 0.08700 0.09333 0.09521 0.10328 0.10415 0.10587 0.11164 0.11721 0.11810 0.12038 0.12165 0.12790 0.13151 0.13249 0.13494 0.13854 0.14048 0.14472 0.14944 0.15138 0.15707 0.15973 0.16301 0.16402 0.16983 0.17403 0.17607 0.17708 0.17771 0.18281 0.18472 0.19059 0.19390 0.19415 0.19899 0.20231 0.20404 0.20743 0.21029 0.21398 0.21518 0.21783 0.21915 0.22263 0.22661 0.22968 0.23173 0.23345 0.23583 0.23734 0.23953 0.24194 0.24418 0.24780 0.24919 0.25444 0.25752 0.26302 0.26559 0.27039 0.27329 0.27433 0.27752 0.27881 0.28436 0.28628 0.28889 0.29065 0.29287 0.29777 0.30209 0.30938 0.31012 0.31564 0.31651 0.32243 0.32457 0.33209 0.33397 0.33543 0.34935 0.35037 0.35817 0.36047 0.36314 0.37043 0.37095 0.38257 0.38685 0.39637 0.40518 0.40640 0.41962 0.42544 0.43051 0.43108 0.44018 0.44773 0.45196 0.45894 0.46736 0.47384 0.47725 0.47825 0.49072 0.49171 0.51078 0.51441 0.51859 0.52492 0.53592 0.55003 0.55373 0.56207 0.56813 0.57818 0.58371 0.58773 0.58952 0.59650 0.60031 0.60135 0.61239 0.62000 0.62181 0.63142 0.63212 0.63779 0.64110 0.64571 0.65378 0.65773 0.66621 0.67232 0.67565 0.67960 0.68540 0.69498 0.69713 0.70213 0.70937 0.71122 0.71803 0.72461 0.72741 0.73351 0.73840 0.74078 0.74814 0.75269 0.76367 0.76693 0.77132 0.77653 0.78216 0.79235 0.80229 0.80431 0.81992 0.82517 0.82766 0.83927 0.84804 0.84991 0.86032 0.86407 0.86656 0.86963 0.88066 0.88404 0.88884 0.89601 0.89704 0.90428 0.90983 0.91702 0.92354 0.93212 0.93592 0.94015 0.94255 0.95212 0.96258 0.96699 0.97331 0.98336 0.98522 0.99226 1.01184 1.01784 1.03034 1.03424 1.04325 1.05519 1.06602 1.06780 1.08296 1.09707 1.10732 1.11207 1.12297 1.12942 1.14860 1.15570 1.16488 1.17878 1.19380 1.19602 1.21455 1.22396 1.24151 1.24732 1.25459 1.26290 1.27992 1.28273 1.29603 1.31476 1.32021 1.33100 1.33448 1.35321 1.36192 1.38440 1.39166 1.41769 1.42916 1.44553 1.46222 1.46924 1.48181 1.49467 1.50638 1.51078 1.51401 1.52229 1.53927 1.54984 1.55703 1.56268 1.56822 1.56841 1.58110 1.59268 1.60021 1.60478 1.61477 1.62018 1.62416 1.63690 1.65110 1.66678 1.67077 1.67918 1.68148 1.69157 1.70189 1.71153 1.72341 1.72612 1.73205 1.74696 1.75691 1.76809 1.77136 1.77989 1.78970 1.79705 1.80173 1.80966 1.82690 1.83975 1.84286 1.85150 1.86010 1.87275 1.87849 1.88261 1.89514 1.90534 1.90904 1.93059 1.93877 1.95301 1.95714 1.97024 1.97661 1.99445 2.00812 2.01468 2.02179 2.04117 2.04532 2.05930 2.06321 2.06933 2.09236 2.11125 2.13162 2.14295 2.14602 2.15594 2.17205 2.19227 2.19582 2.21295 2.22834 2.24289 2.26499 2.27357 2.28041 2.29446 2.31364 2.32083 2.32998 2.34778 2.36278 2.36721 2.39155 2.39357 2.41073 2.43525 2.43924 2.46013 2.46214 2.47158 2.47421 2.48485 2.49824 2.51439 2.52357 2.54497 2.54969 2.55451 2.55598 2.56546 2.56804 2.57298 2.58356 2.59430 2.60283 2.61156 2.61954 2.62822 2.64602 2.66249 2.67205 2.68961 2.69511 2.69814 2.70511 2.73690 2.74125 2.75351 2.76171 2.76935 2.77232 2.77746 2.78679 2.79909 2.80220 2.82396 2.83364 2.83503 2.84306 2.85056 2.86106 2.87786 2.88750 2.89208 2.91518 2.93033 2.93884 2.95604 2.96917 3.00516 3.02249 3.04013 3.05905 3.06641 3.08108 3.10464 3.11928 3.13410 3.13944 3.15447 3.15812 3.18984 3.19612 3.22283 3.22894 3.25279 3.27708 3.30210 3.32398 3.33590 3.36290 3.46365 3.47374 3.53510 3.55661 3.56189 3.63053 3.64730 3.68485 3.70068 3.73742 3.78986 3.79949 3.80642 3.81711 3.83588 3.84363 3.84634 3.87091 3.87538 3.90694 3.92557 3.93311 4.00974 4.05387 4.06199 4.13153 4.14415 4.19665 4.26176 4.30777 4.31297 4.40501 4.47686 4.66680 4.81108 4.82259 5.14160 5.20691 5.42104 5.43057 5.67513 9.77078 9.82463 23.49092 23.72952 23.81198 23.84168 23.88013 23.93261 23.93756 23.95192 23.99077 24.00695 24.01280 24.02382 24.06592 24.14633 24.27223 25.83004 25.96914 26.10436 26.30107 26.58287 26.75001 35.49378 35.53266 35.69063 49.97206 215.76215 215.82528 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 0.192640 0.380654 -0.280692 0.261608 -0.132857 -0.239329 0.709144 -0.387210 -0.551748 -0.690055 -0.710209 -0.583381 -1.331294 1.015916 0.004218 0.322102 -0.781685 -0.038323 -0.290545 -0.514106 0.562234 0.176850 0.157597 0.158136 0.149534 0.163045 0.171121 0.153795 0.158130 0.167494 0.161833 0.206967 0.288363 0.208136 0.182633 0.187859 0.200589 0.190837 -0.00000 1.3879 1.4640 -5.2483 5.6226 -156.1163 -141.7421 -142.9119 -3.7164 -4.8087 -1.4365 -9.1929 5.1813 4.0115 -3.7164 -4.8087 -1.4365 -12.2345 8.2932 -27.5281 0.4513 11.6146 62.2276 44.4961 1.6853 0.8960 11.3524 -7943.6337 -1869.4066 -1345.1498 -33.7959 -297.4250 -20.9874 -25.5074 -47.8002 -42.1341 -1623.1351 -1585.2287 -556.8783 -123.9378 -26.8870 -12.8368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0136873 RMSD=8.110e-09 Dipole=0.6317951,-0.9755338,-1.8821778 Quadrupole=-6.5814693,2.1916336,4.3898358,-4.6271121,-1.0995133,-0.6830725 PG=C01 [X(C15H17Cl2N3O1)] 0 1.1110864905 0.0646661141 2.6245353328 0 5.5528421481 0.247700924 -0.4556442818 0 -1.9220336183 1.6644098552 1.1909847359 0 -2.6100011274 -1.0197532302 0.1124292546 0 -3.6320156168 -0.5389732161 0.8840423993 0 -4.3766782554 -2.1808726748 -0.4747995517 0 -1.6476357053 1.6913606978 -1.2886771653 0 -1.2271609234 1.0684323834 0.0831238667 0 -1.2524869662 3.1791913777 -1.2458166043 0 -3.1576065814 1.5857585423 -1.5616863759 0 -0.8657882896 0.9965385479 -2.4156000254 0 -1.2996030199 -0.4464219287 0.1441752914 0 -0.2582878705 -1.2811291874 0.1531317702 0 1.1641037392 -0.8805124399 0.0437308639 0 -3.0843833569 -1.9897118305 -0.6955346766 0 1.884359928 -0.2702532366 1.0767867252 0 1.853512759 -1.1542184518 -1.1453091963 0 -4.6617336382 -1.2675651454 0.4944482981 0 3.2252254627 0.080926317 0.9406736762 0 3.1904005773 -0.8157489873 -1.3147484825 0 3.8576786805 -0.195233274 -0.2640610581 0 -0.1799153065 1.3340863088 0.2265855756 0 -1.4969816544 3.6592099865 -2.1977332881 0 -1.7853610036 3.709143035 -0.4528532379 0 -0.1777699024 3.2956327681 -1.0733806039 0 -3.3982831109 2.1446786223 -2.4707660385 0 -3.7439995003 2.0130376345 -0.7446803617 0 -3.4817223424 0.5552139559 -1.7186895038 0 -1.1574423499 -0.0517909383 -2.5222538098 0 0.2115794119 1.0320483968 -2.2303194641 0 -1.0632558683 1.4986386522 -3.3669765223 0 -0.4477821026 -2.3507200804 0.1749585927 0 -2.7822947121 1.2202208494 1.2793638913 0 -2.4673216077 -2.4995747481 -1.4173129849 0 1.319697748 -1.6316310518 -1.9582732592 0 -5.6428123566 -1.1389597794 0.9242313005 0 3.7571010515 0.5528364105 1.7555274465 0 3.6994781698 -1.027745897 -2.2456882322 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:1.1111,.0647,2.6245;5.5528,.2477,-.4556;-1.922,1.6644,1.191;-2.61,-1.0198,.1124;-3.632,-.539,.884;-4.3767,-2.1809,-.4748;-1.6476,1.6914,-1.2887;-1.2272,1.0684,.0831;-1.2525,3.1792,-1.2458;-3.1576,1.5858,-1.5617;-.8658,.9965,-2.4156;-1.2996,-.4464,.1442;-.2583,-1.2811,.1531;1.1641,-.8805,.0437;-3.0844,-1.9897,-.6955;1.8844,-.2703,1.0768;1.8535,-1.1542,-1.1453;-4.6617,-1.2676,.4944;3.2252,.0809,.9407;3.1904,-.8157,-1.3147;3.8577,-.1952,-.2641;-.1799,1.3341,.2266;-1.497,3.6592,-2.1977;-1.7854,3.7091,-.4529;-.1778,3.2956,-1.0734;-3.3983,2.1447,-2.4708;-3.744,2.013,-.7447;-3.4817,.5552,-1.7187;-1.1574,-.0518,-2.5223;.2116,1.032,-2.2303;-1.0633,1.4986,-3.367;-.4478,-2.3507,.175;-2.7823,1.2202,1.2794;-2.4673,-2.4996,-1.4173;1.3197,-1.6316,-1.9583;-5.6428,-1.139,.9242;3.7571,.5528,1.7555;3.6995,-1.0277,-2.2457; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/water/CONF2/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 CONF2 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 1975.7876989259 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 -0.0503072250 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.408346 0.000000 3.716728 7.784100 0.000000 4.618781 8.280167 2.973434 0.000000 5.088292 9.315322 2.805913 1.367863 0.000000 6.690582 10.222217 4.856574 2.194125 2.257611 0.000000 5.056670 7.390871 2.494944 3.199904 3.692271 4.806689 0.000000 3.596348 6.850716 1.437147 2.504721 3.001425 4.559465 1.564186 0.000000 5.501488 7.451880 2.946329 4.617230 4.901347 6.251826 1.540006 2.494399 0.000000 6.169272 8.881759 3.018282 3.145032 3.274315 4.105480 1.538083 2.588368 2.503654 0.000000 5.493577 6.752851 3.816957 3.674050 4.571373 5.117519 1.537536 2.525743 2.506372 2.515707 0.000000 3.496401 6.913580 2.436974 1.430685 2.448697 3.586062 2.596980 1.517814 3.883216 3.239120 2.970316 0.000000 3.129567 6.039633 3.538557 2.366544 3.530873 4.262039 3.583964 2.542451 4.779116 4.423313 3.486432 1.334599 0.000000 2.748950 4.558867 4.161378 3.777297 4.881141 5.714899 4.036796 3.085139 4.897350 5.228483 3.700282 2.503672 1.481776 0.000000 5.731082 8.925538 4.273478 1.348578 2.213506 1.324875 3.995792 3.661670 5.511462 3.679615 4.098595 2.504456 3.034656 4.452694 0.000000 1.762285 4.009287 4.271369 4.657362 5.526279 6.727443 4.681703 3.530015 5.208931 5.985628 4.622212 3.322412 2.542823 1.399425 5.548520 0.000000 4.030956 4.015726 5.259057 4.639283 5.881141 6.349715 4.513969 3.992465 5.332521 5.726444 3.692424 3.479351 2.482289 1.401434 5.028237 2.391664 0.000000 6.295837 10.369969 4.072787 2.101655 1.320208 1.361921 4.584710 4.174010 5.867293 3.825120 5.291857 3.478633 4.416675 5.856051 2.103708 6.647187 6.719381 0.000000 2.702820 2.719433 5.391136 5.995611 6.885437 8.056565 5.595380 4.640507 5.867699 7.019036 5.370225 4.624563 3.822340 2.444810 6.839290 1.392758 2.785409 8.013842 0.000000 4.540554 2.729490 6.210223 5.976882 7.173329 7.734970 5.449117 5.001903 5.975245 6.791569 4.577000 4.735503 3.776864 2.440397 6.413620 2.778983 1.389439 8.070523 2.427379 0.000000 3.994409 1.762519 6.243437 6.530885 7.584973 8.473005 5.909108 5.250998 6.201966 7.353230 5.325465 5.179508 4.277195 2.796371 7.183213 2.386941 2.390174 8.620071 1.388397 1.390771 0.000000 3.004709 5.874536 2.018454 3.385101 3.982160 5.519030 2.139596 1.089898 2.592835 3.482514 2.750546 2.104923 2.617420 2.596973 4.509310 2.749178 3.494079 5.189127 3.698015 4.284452 4.345310 0.000000 6.555688 8.023296 3.955162 5.335575 5.628539 6.735556 2.172904 3.462260 1.093774 2.731562 2.745121 4.730720 5.609624 5.719669 6.056960 6.131609 5.958398 6.444890 6.704696 6.540372 6.875188 3.608072 0.000000 5.580496 8.113619 2.627131 4.833429 4.821194 6.434881 2.188382 2.751765 1.092517 2.760676 3.472206 4.226242 5.253759 5.478218 5.850068 5.625144 6.113361 5.825678 6.341281 6.780539 6.864670 2.946182 1.769255 0.000000 5.076897 6.520077 3.291002 5.093569 5.519739 6.926849 2.186446 2.720137 1.094673 3.470092 2.749683 4.091934 4.738941 4.526450 6.043677 4.646627 4.892081 6.586865 5.096188 5.320366 5.396850 2.353207 1.771067 1.772116 0.000000 7.114982 9.369199 3.977234 4.160278 4.302483 4.863284 2.160462 3.520573 2.678649 1.093957 2.781151 4.237473 5.336719 6.024106 4.510340 6.806125 6.341996 4.693848 7.730968 7.315139 7.936858 4.276758 2.446078 3.020106 3.694467 0.000000 6.222510 9.467377 2.681026 3.349389 3.029528 4.249941 2.189555 2.812830 2.796191 1.092668 3.479848 3.579676 4.879322 5.751843 4.057032 6.341103 6.443924 3.624918 7.425872 7.510853 7.930509 3.755932 3.141709 2.607336 3.804088 1.765282 0.000000 6.340200 9.127607 3.482693 2.567765 2.827375 3.135981 2.199912 2.931377 3.475393 1.091661 2.742911 3.038945 4.155286 5.172150 2.771529 6.106629 5.631666 3.100472 7.230512 6.823484 7.519702 3.910584 3.715302 3.798322 4.340786 1.760392 1.772776 0.000000 5.625764 7.027694 4.161500 3.160448 4.238362 4.369043 2.191022 2.836856 3.475280 2.757701 1.093358 2.699220 3.078545 3.558178 3.287178 4.717349 3.489581 4.781073 5.587241 4.576619 5.501950 3.229912 3.740605 4.338355 3.776803 3.138231 3.756802 2.533071 0.000000 5.031357 5.682760 4.081361 4.202342 5.190432 5.869993 2.185878 2.724577 2.779021 3.479235 1.093760 3.179272 3.354461 3.120336 4.727575 3.928248 2.941591 6.038358 4.476817 3.622982 4.320467 2.506168 3.134042 3.783384 2.571753 3.785085 4.337749 3.758938 1.770354 0.000000 6.533166 7.335765 4.641119 4.565193 5.368571 5.734305 2.167480 3.480680 2.712819 2.766400 1.093716 4.020859 4.557000 4.717459 4.836336 5.618225 4.525593 5.959155 6.241541 5.259432 6.059116 3.704194 2.494658 3.728254 3.045301 2.583198 3.785159 3.075042 1.768123 1.770565 0.000000 3.776849 6.569394 4.396248 2.539798 3.731564 3.985882 4.463216 3.508058 5.765941 5.084776 4.253218 2.086360 1.086466 2.185614 2.799956 3.252772 2.910443 4.362647 4.471041 4.220395 4.834858 3.694891 6.545972 6.237404 5.789003 5.992823 5.545554 4.608161 3.614367 4.202766 5.267037 0.000000 4.278225 8.569163 0.972195 2.531582 1.993256 4.145671 2.846798 1.967860 3.543221 2.888952 4.168428 2.502943 3.727702 4.638311 3.780893 4.903082 5.745234 3.215192 6.123969 6.822586 6.962393 2.809570 4.437443 3.192051 4.077535 3.911207 2.377013 3.149565 4.325558 4.616987 4.961964 4.406958 0.000000 5.976360 8.532020 4.943614 2.133153 3.239862 2.153032 4.272279 4.064478 5.809786 4.145755 3.972945 2.831475 2.971655 4.235949 1.077817 5.488856 4.533606 3.160399 6.680133 5.903864 6.829759 4.757267 6.283410 6.320081 6.240574 4.852375 4.737722 3.232889 2.988030 4.506645 4.664579 2.576049 4.605231 0.000000 4.891122 4.869219 5.593794 4.483831 5.813099 5.911942 4.505075 4.236052 5.501613 5.527670 3.448590 3.561706 2.659120 2.143924 4.595504 3.373986 1.083417 6.475022 3.868822 2.139934 3.372676 3.977176 5.998668 6.358581 5.225263 6.064858 6.355899 5.281413 2.991687 2.897779 4.178696 2.862124 5.953293 3.922688 0.000000 7.067878 11.365279 4.666287 3.141843 2.098786 2.155450 5.372999 5.007796 6.529203 4.447485 6.207639 4.466717 5.441315 6.868492 3.145311 7.578671 7.776768 1.078781 8.951563 9.118286 9.620914 6.037045 7.068027 6.346684 7.315925 5.229359 4.040525 3.811242 5.760099 6.995596 6.807623 5.386846 3.724837 4.173469 7.551695 0.000000 2.827522 2.864799 5.814368 6.761124 7.520012 8.865996 6.306711 5.282579 6.403263 7.738476 6.242298 5.400484 4.696217 3.421750 7.699232 2.155302 3.866851 8.705226 1.081470 3.408925 2.156029 4.295127 7.272084 6.749674 5.568560 8.461385 8.040506 8.029368 6.543525 5.356057 7.097213 5.348820 6.590587 7.624144 4.950268 9.587054 0.000000 5.622474 2.875062 7.117571 6.735749 7.986546 8.348057 6.074622 5.838587 6.574194 7.370066 4.996825 5.571373 4.634917 3.419246 7.024894 3.860996 2.152770 8.802030 3.406901 1.082013 2.155215 5.171081 6.998075 7.465644 5.924438 7.777734 8.179532 7.372458 4.961719 4.050732 5.506682 4.980920 7.713153 6.393896 2.471971 9.866061 4.302475 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:1.2557,-1.8018,1.9315;5.5915,.4698,-.3686;-1.7909,.3208,2.095;-2.5716,-.9115,-.496;-3.5562,-1.0948,.4358;-4.3814,-1.3743,-1.6469;-1.6016,2.0344,.2915;-1.1472,.6466,.8521;-1.1742,3.0962,1.3218;-3.122,2.131,.0797;-.8737,2.3016,-1.0362;-1.2492,-.5032,-.1335;-.2259,-1.1111,-.7372;1.2,-.7318,-.6001;-3.0937,-1.0734,-1.7288;1.968,-.9845,.5422;1.8421,-.1151,-1.6823;-4.6137,-1.3702,-.305;3.3104,-.6238,.6293;3.1792,.2589,-1.628;3.8951,.0013,-.4638;-.0903,.7515,1.0967;-1.4412,4.0945,.9636;-1.6682,2.9383,2.2834;-.092,3.0725,1.4848;-3.3821,3.1578,-.1936;-3.6708,1.8812,.9909;-3.4728,1.482,-.7249;-1.1908,1.6055,-1.8174;.2099,2.21,-.9191;-1.0933,3.3161,-1.3808;-.4368,-1.9095,-1.4432;-2.6567,-.0713,1.8906;-2.5127,-.9487,-2.628;1.2708,.086,-2.5806;-5.5765,-1.5774,.1353;3.8798,-.8303,1.5253;3.6513,.7432,-2.4726; 0.4666162 0.1470364 0.1405374 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= 1.12D-06 NBF= 580 NBsUse= 578 1.00D-06 EigRej= 8.83D-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 -1742.01368733125 -1742.01368733128 -0.000000000035 -1742.01368733 2 1.736285152950e+03 -8.048818840535e+03 2.594774986808e+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 4.8355 256.40 0.1597 0.000 83 87 -0.10180 84 86 -0.22054 84 88 0.10923 85 86 0.56477 85 87 -0.28645 -1741.83598532 2 Singlet-A 4.9760 249.16 0.1878 0.000 83 86 0.10290 84 86 0.26826 84 88 -0.13875 85 86 0.39820 85 87 0.46923 3 Singlet-A 5.2571 235.84 0.0584 0.000 83 86 0.31368 84 86 -0.36811 85 87 0.15245 85 88 0.46893 4 Singlet-A 5.4620 226.99 0.0370 0.000 82 86 -0.13863 83 86 0.40749 83 87 0.22645 84 86 0.32932 84 87 -0.14898 84 88 0.15854 85 87 -0.28728 5 Singlet-A 5.4778 226.34 0.0155 0.000 82 86 0.27678 83 86 -0.31003 83 87 0.15105 83 88 -0.14415 84 86 0.23108 84 87 0.10763 85 87 -0.10920 85 88 0.41103 6 Singlet-A 5.6024 221.30 0.0346 0.000 83 86 0.13326 83 87 -0.35294 83 88 0.10779 84 86 0.16948 84 87 0.37687 84 88 0.36102 85 89 -0.12580 7 Singlet-A 5.6446 219.65 0.0129 0.000 82 86 -0.19928 84 87 0.16364 84 89 -0.12794 85 89 0.61006 8 Singlet-A 5.6669 218.78 0.0503 0.000 82 86 0.54122 83 86 0.20483 84 87 -0.18562 85 88 -0.16568 85 89 0.23978 9 Singlet-A 5.8087 213.44 0.0833 0.000 82 86 0.17248 83 87 0.14969 83 88 0.48453 84 87 0.26046 84 88 -0.31482 10 Singlet-A 5.9930 206.88 0.0031 0.000 81 86 0.55023 85 90 -0.32652 85 91 0.15302 PT64588.400S Tue Jul 6 00:16:27 2021 -101.56416 -101.56319 -19.12628 -14.41848 -14.35687 -14.32307 -10.25463 -10.25159 -10.25143 -10.23770 -10.23409 -10.23406 -10.21223 -10.20152 -10.19851 -10.19567 -10.19457 -10.18380 -10.14990 -10.14912 -10.14875 -9.47872 -9.47803 -7.24324 -7.24257 -7.23363 -7.23323 -7.23295 -7.23241 -1.09950 -1.02894 -0.92725 -0.91803 -0.88390 -0.86966 -0.84020 -0.81917 -0.79804 -0.76126 -0.74553 -0.69013 -0.68212 -0.67992 -0.66320 -0.64067 -0.63093 -0.60873 -0.58731 -0.55394 -0.53684 -0.53426 -0.50706 -0.49322 -0.48944 -0.47469 -0.46600 -0.46435 -0.45080 -0.44606 -0.44264 -0.43335 -0.42966 -0.41798 -0.41097 -0.39070 -0.38604 -0.38485 -0.37615 -0.37503 -0.37004 -0.36299 -0.35999 -0.34743 -0.33312 -0.33085 -0.32855 -0.32477 -0.32389 -0.31443 -0.30471 -0.29552 -0.28391 -0.27235 -0.26766 -0.25164 -0.04784 -0.03661 -0.03145 -0.01009 0.00021 0.00277 0.01265 0.01597 0.02005 0.02229 0.02529 0.03348 0.03906 0.04058 0.04433 0.04661 0.04952 0.05318 0.05862 0.06059 0.07008 0.07182 0.07348 0.07683 0.08040 0.08494 0.08700 0.09333 0.09521 0.10328 0.10415 0.10587 0.11164 0.11721 0.11810 0.12038 0.12165 0.12790 0.13151 0.13249 0.13494 0.13854 0.14048 0.14472 0.14944 0.15138 0.15707 0.15973 0.16301 0.16402 0.16983 0.17403 0.17607 0.17708 0.17771 0.18281 0.18472 0.19059 0.19390 0.19415 0.19899 0.20231 0.20404 0.20743 0.21029 0.21398 0.21518 0.21783 0.21915 0.22263 0.22661 0.22968 0.23173 0.23345 0.23583 0.23734 0.23953 0.24194 0.24418 0.24780 0.24919 0.25444 0.25752 0.26302 0.26559 0.27039 0.27329 0.27433 0.27752 0.27881 0.28436 0.28628 0.28889 0.29065 0.29287 0.29777 0.30209 0.30938 0.31012 0.31564 0.31651 0.32243 0.32457 0.33209 0.33397 0.33543 0.34935 0.35037 0.35817 0.36047 0.36314 0.37043 0.37095 0.38257 0.38685 0.39637 0.40518 0.40640 0.41962 0.42544 0.43051 0.43108 0.44018 0.44773 0.45196 0.45894 0.46736 0.47384 0.47725 0.47825 0.49072 0.49171 0.51078 0.51441 0.51859 0.52492 0.53592 0.55003 0.55373 0.56207 0.56813 0.57818 0.58371 0.58773 0.58952 0.59650 0.60031 0.60135 0.61239 0.62000 0.62181 0.63142 0.63212 0.63779 0.64110 0.64571 0.65378 0.65773 0.66621 0.67232 0.67565 0.67960 0.68540 0.69498 0.69713 0.70213 0.70937 0.71122 0.71803 0.72461 0.72741 0.73351 0.73840 0.74078 0.74814 0.75269 0.76367 0.76693 0.77132 0.77653 0.78216 0.79235 0.80229 0.80431 0.81992 0.82517 0.82766 0.83927 0.84804 0.84991 0.86032 0.86407 0.86656 0.86963 0.88066 0.88404 0.88884 0.89601 0.89704 0.90428 0.90983 0.91702 0.92354 0.93212 0.93592 0.94015 0.94255 0.95212 0.96258 0.96699 0.97331 0.98336 0.98522 0.99226 1.01184 1.01784 1.03034 1.03424 1.04325 1.05519 1.06602 1.06780 1.08296 1.09707 1.10732 1.11207 1.12297 1.12942 1.14860 1.15570 1.16488 1.17878 1.19380 1.19602 1.21455 1.22396 1.24151 1.24732 1.25459 1.26290 1.27992 1.28273 1.29603 1.31476 1.32021 1.33100 1.33448 1.35321 1.36192 1.38440 1.39166 1.41769 1.42916 1.44553 1.46222 1.46924 1.48181 1.49467 1.50638 1.51078 1.51401 1.52229 1.53927 1.54984 1.55703 1.56268 1.56822 1.56841 1.58110 1.59268 1.60021 1.60478 1.61477 1.62018 1.62416 1.63690 1.65110 1.66678 1.67077 1.67918 1.68148 1.69157 1.70189 1.71153 1.72341 1.72612 1.73205 1.74696 1.75691 1.76809 1.77136 1.77989 1.78970 1.79705 1.80173 1.80966 1.82690 1.83975 1.84286 1.85150 1.86010 1.87275 1.87849 1.88261 1.89514 1.90534 1.90904 1.93059 1.93877 1.95301 1.95714 1.97024 1.97661 1.99445 2.00812 2.01468 2.02179 2.04117 2.04532 2.05930 2.06321 2.06933 2.09236 2.11125 2.13162 2.14295 2.14602 2.15594 2.17205 2.19227 2.19582 2.21295 2.22834 2.24289 2.26499 2.27357 2.28041 2.29446 2.31364 2.32083 2.32998 2.34778 2.36278 2.36721 2.39155 2.39357 2.41073 2.43525 2.43924 2.46013 2.46214 2.47158 2.47421 2.48485 2.49824 2.51439 2.52357 2.54497 2.54969 2.55451 2.55598 2.56546 2.56804 2.57298 2.58356 2.59430 2.60283 2.61156 2.61954 2.62822 2.64602 2.66249 2.67205 2.68961 2.69511 2.69814 2.70511 2.73690 2.74125 2.75351 2.76171 2.76935 2.77232 2.77746 2.78679 2.79909 2.80220 2.82396 2.83364 2.83503 2.84306 2.85056 2.86106 2.87786 2.88750 2.89208 2.91518 2.93033 2.93884 2.95604 2.96917 3.00516 3.02249 3.04013 3.05905 3.06641 3.08108 3.10464 3.11928 3.13410 3.13944 3.15447 3.15812 3.18984 3.19612 3.22283 3.22894 3.25279 3.27708 3.30210 3.32398 3.33590 3.36290 3.46365 3.47374 3.53510 3.55661 3.56189 3.63053 3.64730 3.68485 3.70068 3.73742 3.78986 3.79949 3.80642 3.81711 3.83588 3.84363 3.84634 3.87091 3.87538 3.90694 3.92557 3.93311 4.00974 4.05387 4.06199 4.13153 4.14415 4.19665 4.26176 4.30777 4.31297 4.40501 4.47686 4.66680 4.81108 4.82259 5.14160 5.20691 5.42104 5.43057 5.67513 9.77078 9.82463 23.49092 23.72952 23.81198 23.84168 23.88013 23.93261 23.93756 23.95192 23.99077 24.00695 24.01280 24.02382 24.06592 24.14633 24.27223 25.83004 25.96914 26.10436 26.30107 26.58287 26.75001 35.49378 35.53266 35.69063 49.97206 215.76215 215.82528 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 0.192640 0.380654 -0.280692 0.261608 -0.132857 -0.239329 0.709144 -0.387210 -0.551748 -0.690055 -0.710209 -0.583381 -1.331294 1.015916 0.004218 0.322102 -0.781685 -0.038323 -0.290545 -0.514106 0.562234 0.176850 0.157597 0.158136 0.149534 0.163045 0.171121 0.153795 0.158130 0.167494 0.161833 0.206967 0.288363 0.208136 0.182633 0.187859 0.200589 0.190837 -0.00000 1.3879 1.4640 -5.2483 5.6226 -156.1163 -141.7421 -142.9119 -3.7164 -4.8087 -1.4365 -9.1929 5.1813 4.0115 -3.7164 -4.8087 -1.4365 -12.2345 8.2932 -27.5281 0.4513 11.6147 62.2276 44.4961 1.6853 0.8960 11.3524 -7943.6337 -1869.4066 -1345.1498 -33.7959 -297.4250 -20.9874 -25.5074 -47.8002 -42.1341 -1623.1351 -1585.2287 -556.8783 -123.9378 -26.8870 -12.8368 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2021-07-06T00:00:00.000 0 Electronic spectrum diniconazole_E CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0136873 RMSD=1.893e-09 PG=C01 [X(C15H17Cl2N3O1)] 0 1.1110864905 0.0646661141 2.6245353328 0 5.5528421481 0.247700924 -0.4556442818 0 -1.9220336183 1.6644098552 1.1909847359 0 -2.6100011274 -1.0197532302 0.1124292546 0 -3.6320156168 -0.5389732161 0.8840423993 0 -4.3766782554 -2.1808726748 -0.4747995517 0 -1.6476357053 1.6913606978 -1.2886771653 0 -1.2271609234 1.0684323834 0.0831238667 0 -1.2524869662 3.1791913777 -1.2458166043 0 -3.1576065814 1.5857585423 -1.5616863759 0 -0.8657882896 0.9965385479 -2.4156000254 0 -1.2996030199 -0.4464219287 0.1441752914 0 -0.2582878705 -1.2811291874 0.1531317702 0 1.1641037392 -0.8805124399 0.0437308639 0 -3.0843833569 -1.9897118305 -0.6955346766 0 1.884359928 -0.2702532366 1.0767867252 0 1.853512759 -1.1542184518 -1.1453091963 0 -4.6617336382 -1.2675651454 0.4944482981 0 3.2252254627 0.080926317 0.9406736762 0 3.1904005773 -0.8157489873 -1.3147484825 0 3.8576786805 -0.195233274 -0.2640610581 0 -0.1799153065 1.3340863088 0.2265855756 0 -1.4969816544 3.6592099865 -2.1977332881 0 -1.7853610036 3.709143035 -0.4528532379 0 -0.1777699024 3.2956327681 -1.0733806039 0 -3.3982831109 2.1446786223 -2.4707660385 0 -3.7439995003 2.0130376345 -0.7446803617 0 -3.4817223424 0.5552139559 -1.7186895038 0 -1.1574423499 -0.0517909383 -2.5222538098 0 0.2115794119 1.0320483968 -2.2303194641 0 -1.0632558683 1.4986386522 -3.3669765223 0 -0.4477821026 -2.3507200804 0.1749585927 0 -2.7822947121 1.2202208494 1.2793638913 0 -2.4673216077 -2.4995747481 -1.4173129849 0 1.319697748 -1.6316310518 -1.9582732592 0 -5.6428123566 -1.1389597794 0.9242313005 0 3.7571010515 0.5528364105 1.7555274465 0 3.6994781698 -1.027745897 -2.2456882322 Gaussian 16 6-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:1.1111,.0647,2.6245;5.5528,.2477,-.4556;-1.922,1.6644,1.191;-2.61,-1.0198,.1124;-3.632,-.539,.884;-4.3767,-2.1809,-.4748;-1.6476,1.6914,-1.2887;-1.2272,1.0684,.0831;-1.2525,3.1792,-1.2458;-3.1576,1.5858,-1.5617;-.8658,.9965,-2.4156;-1.2996,-.4464,.1442;-.2583,-1.2811,.1531;1.1641,-.8805,.0437;-3.0844,-1.9897,-.6955;1.8844,-.2703,1.0768;1.8535,-1.1542,-1.1453;-4.6617,-1.2676,.4944;3.2252,.0809,.9407;3.1904,-.8157,-1.3147;3.8577,-.1952,-.2641;-.1799,1.3341,.2266;-1.497,3.6592,-2.1977;-1.7854,3.7091,-.4529;-.1778,3.2956,-1.0734;-3.3983,2.1447,-2.4708;-3.744,2.013,-.7447;-3.4817,.5552,-1.7187;-1.1574,-.0518,-2.5223;.2116,1.032,-2.2303;-1.0633,1.4986,-3.367;-.4478,-2.3507,.175;-2.7823,1.2202,1.2794;-2.4673,-2.4996,-1.4173;1.3197,-1.6316,-1.9583;-5.6428,-1.139,.9242;3.7571,.5528,1.7555;3.6995,-1.0277,-2.2457; oldchk=/home/paulapla/almacen/ADAMA/censo_results/diniconazole_E/water/CONF2/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 CONF2 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 1975.7876989259 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 -0.0503072250 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.408346 0.000000 3.716728 7.784100 0.000000 4.618781 8.280167 2.973434 0.000000 5.088292 9.315322 2.805913 1.367863 0.000000 6.690582 10.222217 4.856574 2.194125 2.257611 0.000000 5.056670 7.390871 2.494944 3.199904 3.692271 4.806689 0.000000 3.596348 6.850716 1.437147 2.504721 3.001425 4.559465 1.564186 0.000000 5.501488 7.451880 2.946329 4.617230 4.901347 6.251826 1.540006 2.494399 0.000000 6.169272 8.881759 3.018282 3.145032 3.274315 4.105480 1.538083 2.588368 2.503654 0.000000 5.493577 6.752851 3.816957 3.674050 4.571373 5.117519 1.537536 2.525743 2.506372 2.515707 0.000000 3.496401 6.913580 2.436974 1.430685 2.448697 3.586062 2.596980 1.517814 3.883216 3.239120 2.970316 0.000000 3.129567 6.039633 3.538557 2.366544 3.530873 4.262039 3.583964 2.542451 4.779116 4.423313 3.486432 1.334599 0.000000 2.748950 4.558867 4.161378 3.777297 4.881141 5.714899 4.036796 3.085139 4.897350 5.228483 3.700282 2.503672 1.481776 0.000000 5.731082 8.925538 4.273478 1.348578 2.213506 1.324875 3.995792 3.661670 5.511462 3.679615 4.098595 2.504456 3.034656 4.452694 0.000000 1.762285 4.009287 4.271369 4.657362 5.526279 6.727443 4.681703 3.530015 5.208931 5.985628 4.622212 3.322412 2.542823 1.399425 5.548520 0.000000 4.030956 4.015726 5.259057 4.639283 5.881141 6.349715 4.513969 3.992465 5.332521 5.726444 3.692424 3.479351 2.482289 1.401434 5.028237 2.391664 0.000000 6.295837 10.369969 4.072787 2.101655 1.320208 1.361921 4.584710 4.174010 5.867293 3.825120 5.291857 3.478633 4.416675 5.856051 2.103708 6.647187 6.719381 0.000000 2.702820 2.719433 5.391136 5.995611 6.885437 8.056565 5.595380 4.640507 5.867699 7.019036 5.370225 4.624563 3.822340 2.444810 6.839290 1.392758 2.785409 8.013842 0.000000 4.540554 2.729490 6.210223 5.976882 7.173329 7.734970 5.449117 5.001903 5.975245 6.791569 4.577000 4.735503 3.776864 2.440397 6.413620 2.778983 1.389439 8.070523 2.427379 0.000000 3.994409 1.762519 6.243437 6.530885 7.584973 8.473005 5.909108 5.250998 6.201966 7.353230 5.325465 5.179508 4.277195 2.796371 7.183213 2.386941 2.390174 8.620071 1.388397 1.390771 0.000000 3.004709 5.874536 2.018454 3.385101 3.982160 5.519030 2.139596 1.089898 2.592835 3.482514 2.750546 2.104923 2.617420 2.596973 4.509310 2.749178 3.494079 5.189127 3.698015 4.284452 4.345310 0.000000 6.555688 8.023296 3.955162 5.335575 5.628539 6.735556 2.172904 3.462260 1.093774 2.731562 2.745121 4.730720 5.609624 5.719669 6.056960 6.131609 5.958398 6.444890 6.704696 6.540372 6.875188 3.608072 0.000000 5.580496 8.113619 2.627131 4.833429 4.821194 6.434881 2.188382 2.751765 1.092517 2.760676 3.472206 4.226242 5.253759 5.478218 5.850068 5.625144 6.113361 5.825678 6.341281 6.780539 6.864670 2.946182 1.769255 0.000000 5.076897 6.520077 3.291002 5.093569 5.519739 6.926849 2.186446 2.720137 1.094673 3.470092 2.749683 4.091934 4.738941 4.526450 6.043677 4.646627 4.892081 6.586865 5.096188 5.320366 5.396850 2.353207 1.771067 1.772116 0.000000 7.114982 9.369199 3.977234 4.160278 4.302483 4.863284 2.160462 3.520573 2.678649 1.093957 2.781151 4.237473 5.336719 6.024106 4.510340 6.806125 6.341996 4.693848 7.730968 7.315139 7.936858 4.276758 2.446078 3.020106 3.694467 0.000000 6.222510 9.467377 2.681026 3.349389 3.029528 4.249941 2.189555 2.812830 2.796191 1.092668 3.479848 3.579676 4.879322 5.751843 4.057032 6.341103 6.443924 3.624918 7.425872 7.510853 7.930509 3.755932 3.141709 2.607336 3.804088 1.765282 0.000000 6.340200 9.127607 3.482693 2.567765 2.827375 3.135981 2.199912 2.931377 3.475393 1.091661 2.742911 3.038945 4.155286 5.172150 2.771529 6.106629 5.631666 3.100472 7.230512 6.823484 7.519702 3.910584 3.715302 3.798322 4.340786 1.760392 1.772776 0.000000 5.625764 7.027694 4.161500 3.160448 4.238362 4.369043 2.191022 2.836856 3.475280 2.757701 1.093358 2.699220 3.078545 3.558178 3.287178 4.717349 3.489581 4.781073 5.587241 4.576619 5.501950 3.229912 3.740605 4.338355 3.776803 3.138231 3.756802 2.533071 0.000000 5.031357 5.682760 4.081361 4.202342 5.190432 5.869993 2.185878 2.724577 2.779021 3.479235 1.093760 3.179272 3.354461 3.120336 4.727575 3.928248 2.941591 6.038358 4.476817 3.622982 4.320467 2.506168 3.134042 3.783384 2.571753 3.785085 4.337749 3.758938 1.770354 0.000000 6.533166 7.335765 4.641119 4.565193 5.368571 5.734305 2.167480 3.480680 2.712819 2.766400 1.093716 4.020859 4.557000 4.717459 4.836336 5.618225 4.525593 5.959155 6.241541 5.259432 6.059116 3.704194 2.494658 3.728254 3.045301 2.583198 3.785159 3.075042 1.768123 1.770565 0.000000 3.776849 6.569394 4.396248 2.539798 3.731564 3.985882 4.463216 3.508058 5.765941 5.084776 4.253218 2.086360 1.086466 2.185614 2.799956 3.252772 2.910443 4.362647 4.471041 4.220395 4.834858 3.694891 6.545972 6.237404 5.789003 5.992823 5.545554 4.608161 3.614367 4.202766 5.267037 0.000000 4.278225 8.569163 0.972195 2.531582 1.993256 4.145671 2.846798 1.967860 3.543221 2.888952 4.168428 2.502943 3.727702 4.638311 3.780893 4.903082 5.745234 3.215192 6.123969 6.822586 6.962393 2.809570 4.437443 3.192051 4.077535 3.911207 2.377013 3.149565 4.325558 4.616987 4.961964 4.406958 0.000000 5.976360 8.532020 4.943614 2.133153 3.239862 2.153032 4.272279 4.064478 5.809786 4.145755 3.972945 2.831475 2.971655 4.235949 1.077817 5.488856 4.533606 3.160399 6.680133 5.903864 6.829759 4.757267 6.283410 6.320081 6.240574 4.852375 4.737722 3.232889 2.988030 4.506645 4.664579 2.576049 4.605231 0.000000 4.891122 4.869219 5.593794 4.483831 5.813099 5.911942 4.505075 4.236052 5.501613 5.527670 3.448590 3.561706 2.659120 2.143924 4.595504 3.373986 1.083417 6.475022 3.868822 2.139934 3.372676 3.977176 5.998668 6.358581 5.225263 6.064858 6.355899 5.281413 2.991687 2.897779 4.178696 2.862124 5.953293 3.922688 0.000000 7.067878 11.365279 4.666287 3.141843 2.098786 2.155450 5.372999 5.007796 6.529203 4.447485 6.207639 4.466717 5.441315 6.868492 3.145311 7.578671 7.776768 1.078781 8.951563 9.118286 9.620914 6.037045 7.068027 6.346684 7.315925 5.229359 4.040525 3.811242 5.760099 6.995596 6.807623 5.386846 3.724837 4.173469 7.551695 0.000000 2.827522 2.864799 5.814368 6.761124 7.520012 8.865996 6.306711 5.282579 6.403263 7.738476 6.242298 5.400484 4.696217 3.421750 7.699232 2.155302 3.866851 8.705226 1.081470 3.408925 2.156029 4.295127 7.272084 6.749674 5.568560 8.461385 8.040506 8.029368 6.543525 5.356057 7.097213 5.348820 6.590587 7.624144 4.950268 9.587054 0.000000 5.622474 2.875062 7.117571 6.735749 7.986546 8.348057 6.074622 5.838587 6.574194 7.370066 4.996825 5.571373 4.634917 3.419246 7.024894 3.860996 2.152770 8.802030 3.406901 1.082013 2.155215 5.171081 6.998075 7.465644 5.924438 7.777734 8.179532 7.372458 4.961719 4.050732 5.506682 4.980920 7.713153 6.393896 2.471971 9.866061 4.302475 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:1.2557,-1.8018,1.9315;5.5915,.4698,-.3686;-1.7909,.3208,2.095;-2.5716,-.9115,-.496;-3.5562,-1.0948,.4358;-4.3814,-1.3743,-1.6469;-1.6016,2.0344,.2915;-1.1472,.6466,.8521;-1.1742,3.0962,1.3218;-3.122,2.131,.0797;-.8737,2.3016,-1.0362;-1.2492,-.5032,-.1335;-.2259,-1.1111,-.7372;1.2,-.7318,-.6001;-3.0937,-1.0734,-1.7288;1.968,-.9845,.5422;1.8421,-.1151,-1.6823;-4.6137,-1.3702,-.305;3.3104,-.6238,.6293;3.1792,.2589,-1.628;3.8951,.0013,-.4638;-.0903,.7515,1.0967;-1.4412,4.0945,.9636;-1.6682,2.9383,2.2834;-.092,3.0725,1.4848;-3.3821,3.1578,-.1936;-3.6708,1.8812,.9909;-3.4728,1.482,-.7249;-1.1908,1.6055,-1.8174;.2099,2.21,-.9191;-1.0933,3.3161,-1.3808;-.4368,-1.9095,-1.4432;-2.6567,-.0713,1.8906;-2.5127,-.9487,-2.628;1.2708,.086,-2.5806;-5.5765,-1.5774,.1353;3.8798,-.8303,1.5253;3.6513,.7432,-2.4726; 0.4666162 0.1470364 0.1405374 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= 1.06D-06 NBF= 988 NBsUse= 984 1.00D-06 EigRej= 8.82D-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 -1742.01854378565 -1742.07799017043 -0.059446384782 -1742.07790022128 0.000089949155 -1742.07835353241 -0.000453311130 -1742.07839779757 -0.000044265164 -1742.07840172412 -0.000003926553 -1742.07840262686 -0.000000902734 -1742.07840265234 -0.000000025484 -1742.07840265905 -0.000000006707 -1742.07840265927 -0.000000000221 -1742.07840265912 0.000000000151 -1742.07840265955 -0.000000000432 -1742.07840266 12 1.736007519274e+03 -8.048966497808e+03 2.595135562429e+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. PT54098.700S Tue Jul 6 01:13:30 2021 -101.56202 -101.56099 -19.12579 -14.41647 -14.35498 -14.32150 -10.25228 -10.24934 -10.24873 -10.23522 -10.23197 -10.23168 -10.21025 -10.19934 -10.19631 -10.19383 -10.19268 -10.18261 -10.14867 -10.14781 -10.14759 -9.47674 -9.47596 -7.24054 -7.23977 -7.23203 -7.23164 -7.23127 -7.23073 -1.09495 -1.02620 -0.92379 -0.91474 -0.88052 -0.86635 -0.83754 -0.81772 -0.79565 -0.75895 -0.74312 -0.68830 -0.68110 -0.67921 -0.66075 -0.63799 -0.62870 -0.60652 -0.58507 -0.55267 -0.53476 -0.53219 -0.50477 -0.49096 -0.48758 -0.47314 -0.46448 -0.46297 -0.44944 -0.44393 -0.44063 -0.43122 -0.42900 -0.41718 -0.41011 -0.38906 -0.38428 -0.38360 -0.37540 -0.37454 -0.36942 -0.36221 -0.35976 -0.34631 -0.33254 -0.32984 -0.32786 -0.32408 -0.32310 -0.31350 -0.30347 -0.29442 -0.28328 -0.27134 -0.26673 -0.25058 -0.04761 -0.03722 -0.03140 -0.01177 0.00010 0.00237 0.01195 0.01493 0.01910 0.02153 0.02421 0.03198 0.03746 0.03938 0.04259 0.04508 0.04890 0.05204 0.05616 0.05882 0.06871 0.07028 0.07171 0.07513 0.07892 0.08337 0.08541 0.09146 0.09333 0.10046 0.10142 0.10429 0.10884 0.11443 0.11525 0.11820 0.11983 0.12550 0.12812 0.12948 0.13193 0.13568 0.13866 0.14225 0.14606 0.15004 0.15293 0.15782 0.15905 0.16132 0.16600 0.16851 0.17073 0.17175 0.17452 0.17679 0.18046 0.18587 0.18897 0.18956 0.19468 0.19617 0.20041 0.20234 0.20535 0.20687 0.20933 0.21168 0.21514 0.21805 0.21993 0.22201 0.22405 0.22569 0.22862 0.23067 0.23305 0.23502 0.23679 0.24023 0.24203 0.24594 0.24821 0.25089 0.25856 0.26061 0.26311 0.26560 0.26701 0.27071 0.27264 0.27539 0.27570 0.27881 0.28104 0.28425 0.28650 0.29078 0.29544 0.30006 0.30195 0.30516 0.30782 0.31522 0.31618 0.31906 0.32235 0.33126 0.33456 0.34058 0.34211 0.34405 0.35140 0.35352 0.35551 0.35707 0.36421 0.37050 0.37252 0.37876 0.37949 0.38117 0.38381 0.39033 0.39532 0.40087 0.40695 0.40974 0.41317 0.41641 0.42506 0.42703 0.42997 0.43197 0.43352 0.43593 0.43953 0.44596 0.45014 0.45258 0.45612 0.46276 0.46741 0.47220 0.47368 0.47855 0.48196 0.48732 0.49547 0.49846 0.49946 0.50386 0.51042 0.51421 0.52085 0.52629 0.53037 0.53279 0.53718 0.53886 0.54635 0.54860 0.55562 0.55676 0.56033 0.56311 0.56634 0.56891 0.57032 0.57374 0.57680 0.57950 0.58604 0.59085 0.59342 0.59581 0.59999 0.60229 0.60412 0.60905 0.61094 0.61485 0.61714 0.62434 0.62468 0.62790 0.63412 0.63571 0.64319 0.64737 0.64987 0.65543 0.65986 0.66454 0.67027 0.67330 0.67705 0.68053 0.68737 0.69286 0.69589 0.69893 0.70771 0.71647 0.72087 0.72216 0.73011 0.73785 0.74077 0.74550 0.74846 0.75179 0.75565 0.76195 0.76504 0.77142 0.77674 0.77867 0.78237 0.78852 0.79233 0.79454 0.80081 0.80151 0.81406 0.81858 0.82280 0.83127 0.83364 0.84267 0.84718 0.85202 0.86033 0.86393 0.86609 0.86741 0.87422 0.88168 0.88440 0.89695 0.90279 0.90811 0.91114 0.91747 0.92076 0.93341 0.93701 0.95373 0.95618 0.96701 0.97874 0.98255 0.98734 0.99402 1.00046 1.00156 1.00618 1.00870 1.01764 1.02134 1.02930 1.03543 1.03837 1.04349 1.05180 1.05415 1.06159 1.06822 1.07432 1.07981 1.08955 1.09096 1.09334 1.09554 1.10424 1.10764 1.11605 1.12071 1.12311 1.12814 1.13380 1.13670 1.14884 1.14940 1.15116 1.15558 1.15980 1.16276 1.16379 1.16916 1.17530 1.18241 1.18979 1.19758 1.19921 1.20315 1.21022 1.21308 1.21940 1.22046 1.22717 1.23107 1.23540 1.24058 1.24546 1.24935 1.25155 1.26076 1.26454 1.26752 1.27511 1.27731 1.28414 1.28685 1.29622 1.29801 1.30122 1.30726 1.31167 1.31944 1.32326 1.32661 1.32770 1.33073 1.34118 1.34231 1.35247 1.35588 1.36099 1.37066 1.37186 1.38066 1.38197 1.39071 1.39471 1.40054 1.40157 1.40987 1.41603 1.42229 1.43028 1.43384 1.44227 1.45054 1.45720 1.46008 1.46668 1.47328 1.47753 1.48387 1.48928 1.49313 1.50163 1.50741 1.51181 1.52019 1.52296 1.53748 1.53866 1.54244 1.55255 1.55603 1.56332 1.57205 1.57552 1.58081 1.58655 1.59436 1.60926 1.61117 1.61475 1.62257 1.63243 1.64105 1.65209 1.65736 1.65839 1.66615 1.68358 1.68881 1.69142 1.70037 1.70546 1.71257 1.71512 1.72397 1.73533 1.75291 1.75571 1.76804 1.77094 1.78655 1.78989 1.79445 1.80661 1.81830 1.82106 1.83249 1.84182 1.85184 1.85996 1.86480 1.88082 1.88593 1.89990 1.90305 1.90957 1.92074 1.92715 1.92982 1.94016 1.94794 1.96662 1.97934 1.98280 1.98433 1.99998 2.01360 2.01967 2.03219 2.03539 2.04133 2.04985 2.06411 2.07245 2.07548 2.07849 2.09649 2.11282 2.11873 2.12937 2.14088 2.14731 2.15160 2.15731 2.16338 2.17302 2.17810 2.18338 2.19141 2.19752 2.20283 2.20961 2.21492 2.22163 2.22550 2.22981 2.23766 2.23993 2.25686 2.26004 2.26648 2.27364 2.28700 2.29274 2.30705 2.31551 2.32319 2.34498 2.35682 2.36255 2.37155 2.37416 2.38353 2.39728 2.41364 2.42112 2.43383 2.43740 2.45293 2.46607 2.48110 2.49046 2.50074 2.50823 2.51937 2.52456 2.54044 2.54391 2.55349 2.57768 2.59857 2.60287 2.61528 2.62367 2.64212 2.64350 2.66401 2.67893 2.69549 2.70976 2.73193 2.75350 2.76788 2.78472 2.79230 2.79789 2.81005 2.81705 2.81964 2.82591 2.84278 2.84999 2.85567 2.86684 2.87098 2.87717 2.87880 2.88296 2.88611 2.89498 2.90799 2.91436 2.92225 2.92813 2.94219 2.94876 2.95550 2.96265 2.97394 2.98163 2.98611 2.99947 3.01233 3.01738 3.02374 3.02568 3.03377 3.04799 3.05359 3.06914 3.07931 3.08314 3.09655 3.09886 3.11529 3.11981 3.12816 3.13503 3.14595 3.15220 3.16135 3.16945 3.17173 3.18366 3.19173 3.19958 3.20737 3.21680 3.21999 3.22734 3.24056 3.24774 3.25251 3.25526 3.27239 3.28331 3.28810 3.29483 3.29634 3.30458 3.31222 3.32341 3.32598 3.33130 3.33685 3.35076 3.35617 3.36439 3.36719 3.37970 3.38658 3.39944 3.41620 3.42318 3.43231 3.43594 3.44280 3.44584 3.45252 3.46014 3.47564 3.48129 3.48618 3.49092 3.50146 3.51456 3.52096 3.52670 3.53968 3.55650 3.56943 3.57930 3.58167 3.59083 3.60455 3.61794 3.61830 3.62884 3.63267 3.64369 3.65397 3.66114 3.67457 3.68254 3.70676 3.72902 3.73418 3.75929 3.76199 3.78127 3.78759 3.79832 3.80284 3.82083 3.82977 3.84552 3.84924 3.85969 3.86634 3.87602 3.89520 3.90910 3.91688 3.92789 3.93326 3.95125 3.95988 3.97133 3.97367 3.99533 3.99985 4.01643 4.02191 4.04606 4.04895 4.07313 4.08422 4.08801 4.09186 4.11277 4.12215 4.13944 4.14609 4.17214 4.18157 4.19471 4.20043 4.20690 4.22012 4.24255 4.25797 4.26427 4.27341 4.28115 4.28504 4.30536 4.32400 4.34242 4.35496 4.35756 4.36044 4.36548 4.37196 4.37529 4.38650 4.40056 4.41129 4.41888 4.42317 4.43177 4.44000 4.45240 4.46202 4.46399 4.47222 4.48425 4.49461 4.50587 4.51787 4.52718 4.53256 4.54026 4.54084 4.55186 4.55672 4.57920 4.58674 4.60002 4.60742 4.61391 4.63077 4.63957 4.66642 4.67075 4.68269 4.69334 4.69860 4.71677 4.72039 4.75527 4.76904 4.78385 4.79355 4.80613 4.82167 4.83836 4.86633 4.88356 4.89887 4.91002 4.91758 4.93614 4.94108 4.95533 4.99700 5.01511 5.02696 5.03180 5.05298 5.07519 5.12093 5.15054 5.15220 5.18279 5.18764 5.20289 5.22652 5.24842 5.25360 5.26329 5.26716 5.27899 5.30555 5.31933 5.35827 5.40865 5.43280 5.43722 5.46336 5.49660 5.50437 5.52135 5.53255 5.56768 5.57686 5.61463 5.66412 5.68137 5.75108 5.79496 5.81633 5.82751 5.83155 5.84535 5.84900 5.86632 5.87613 5.88220 5.92675 5.93646 5.95822 5.97038 5.98851 6.01954 6.07993 6.08743 6.14782 6.22431 6.26176 6.48961 6.52274 6.54321 6.67818 7.09737 7.12099 7.15245 7.16710 7.18664 7.18876 7.19651 7.25184 7.25868 7.26156 7.27049 7.27338 7.28318 7.29239 7.30233 7.33107 7.34885 7.35361 7.36807 7.38032 7.39836 7.40170 7.40594 7.41228 7.42414 7.43552 7.44537 7.46142 7.51693 7.52832 7.54578 7.55643 7.58375 7.60544 7.62172 7.62821 7.65175 7.67140 7.68507 7.69887 7.75077 7.80043 7.81936 7.84397 7.84650 7.85592 7.87383 7.90884 7.91736 7.93456 7.95533 7.96511 7.98591 8.00583 8.01887 8.02318 8.03639 8.04090 8.13871 8.16711 8.24348 8.25395 8.27688 8.28218 8.31588 8.37452 8.39989 8.40884 8.43775 8.53794 8.59121 8.70319 8.75446 8.81084 8.92112 9.34556 10.02438 10.08609 10.19377 10.44122 10.51297 10.54560 10.56351 10.57627 10.67916 10.70419 10.77656 10.92389 10.98048 11.10158 11.30248 11.49408 12.28933 14.47078 14.53459 14.57993 14.87322 15.08998 24.01370 24.33063 24.42793 24.43772 24.44756 24.49901 24.55529 24.91785 24.96702 24.98672 25.14572 25.33995 25.39161 25.75013 25.78935 26.02920 26.25249 27.02547 27.26671 28.10931 28.45513 36.18406 36.21795 36.32297 50.28921 216.03181 216.10604 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 -0.718650 -0.341425 -0.820563 -0.227669 -0.683841 -0.992316 -0.664221 0.683428 -0.202070 -0.555749 -0.449059 0.181106 -0.371833 1.283512 0.511132 1.016469 -0.437236 0.509448 -1.066854 -0.862355 1.160084 0.167520 0.156412 0.154913 0.156221 0.155212 0.160185 0.149758 0.163914 0.184695 0.149510 0.174677 0.320208 0.240257 0.165282 0.206643 0.171062 0.172193 -0.00000 1.3677 1.3978 -5.1194 5.4802 -155.9847 -141.3474 -142.3906 -3.7449 -4.7989 -1.3161 -9.4105 5.2269 4.1836 -3.7449 -4.7989 -1.3161 -13.5335 6.9588 -26.2019 1.0785 10.3730 61.4390 43.6368 1.5255 0.8508 11.3413 -7937.8789 -1867.9708 -1341.6064 -35.2579 -293.3241 -19.9247 -25.7458 -47.2229 -40.5225 -1618.5396 -1579.9900 -556.4134 -121.5500 -26.5753 -12.6037 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2021-07-06T00:00:00.000 0 Single Point diniconazole_E CONF2 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1742.0784027 RMSD=4.415e-09 Dipole=0.6216462,-0.9601479,-1.827646 Quadrupole=-6.7437657,2.3580224,4.3857433,-4.6463756,-1.086244,-0.6301641 PG=C01 [X(C15H17Cl2N3O1)] 0 1.1110864905 0.0646661141 2.6245353328 0 5.5528421481 0.247700924 -0.4556442818 0 -1.9220336183 1.6644098552 1.1909847359 0 -2.6100011274 -1.0197532302 0.1124292546 0 -3.6320156168 -0.5389732161 0.8840423993 0 -4.3766782554 -2.1808726748 -0.4747995517 0 -1.6476357053 1.6913606978 -1.2886771653 0 -1.2271609234 1.0684323834 0.0831238667 0 -1.2524869662 3.1791913777 -1.2458166043 0 -3.1576065814 1.5857585423 -1.5616863759 0 -0.8657882896 0.9965385479 -2.4156000254 0 -1.2996030199 -0.4464219287 0.1441752914 0 -0.2582878705 -1.2811291874 0.1531317702 0 1.1641037392 -0.8805124399 0.0437308639 0 -3.0843833569 -1.9897118305 -0.6955346766 0 1.884359928 -0.2702532366 1.0767867252 0 1.853512759 -1.1542184518 -1.1453091963 0 -4.6617336382 -1.2675651454 0.4944482981 0 3.2252254627 0.080926317 0.9406736762 0 3.1904005773 -0.8157489873 -1.3147484825 0 3.8576786805 -0.195233274 -0.2640610581 0 -0.1799153065 1.3340863088 0.2265855756 0 -1.4969816544 3.6592099865 -2.1977332881 0 -1.7853610036 3.709143035 -0.4528532379 0 -0.1777699024 3.2956327681 -1.0733806039 0 -3.3982831109 2.1446786223 -2.4707660385 0 -3.7439995003 2.0130376345 -0.7446803617 0 -3.4817223424 0.5552139559 -1.7186895038 0 -1.1574423499 -0.0517909383 -2.5222538098 0 0.2115794119 1.0320483968 -2.2303194641 0 -1.0632558683 1.4986386522 -3.3669765223 0 -0.4477821026 -2.3507200804 0.1749585927 0 -2.7822947121 1.2202208494 1.2793638913 0 -2.4673216077 -2.4995747481 -1.4173129849 0 1.319697748 -1.6316310518 -1.9582732592 0 -5.6428123566 -1.1389597794 0.9242313005 0 3.7571010515 0.5528364105 1.7555274465 0 3.6994781698 -1.027745897 -2.2456882322