Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization azafenidin CONF4 water EM64L-G16RevC.01 16-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 87 87 578 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C15H13Cl2N3O2)] C1[X(C15H13Cl2N3O2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 325.08539999999977 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.204,3.0745,-.1903;-4.746,1.0254,-.0771;1.7153,1.1259,1.8081;-3.4462,-1.4972,-.3499;3.123,-.028,.3518;1.0766,.1887,-.2328;1.6748,-.5619,-1.2113;5.3904,-.8964,.4773;5.3533,-.9095,-1.0464;4.396,.1038,1.0417;3.9911,-1.3956,-1.5332;2.9033,-.6658,-.8347;1.9398,.5173,.7741;-.306,.4095,-.2271;-1.1628,-.6839,-.2951;-.8262,1.6943,-.1491;-2.5378,-.5092,-.2713;-2.1991,1.8803,-.0881;-3.0414,.7894,-.1437;-3.0074,-2.826,-.5814;-2.4164,-3.4377,.6037;-1.9288,-3.9583,1.5697;5.1658,-1.8967,.8569;6.3828,-.631,.8409;6.1305,-1.5642,-1.4392;5.5541,.0934,-1.4326;4.2348,-.0601,2.1066;4.7622,1.1237,.9135;3.8864,-2.4624,-1.3153;3.8769,-1.2795,-2.6108;-.7189,-1.6681,-.3576;-2.6111,2.8772,-.0164;-3.9002,-3.3798,-.8722;-2.31,-2.8721,-1.4233;-1.4885,-4.4184,2.4263; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4963712/Gau-14175.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4963712/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/water/CO #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 azafenidin CONF4 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 -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 1 2 3 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 14 14 15 15 16 17 18 18 20 20 20 21 22 16 19 13 17 20 10 12 13 7 13 14 12 9 10 23 24 11 25 26 27 28 12 29 30 15 16 17 31 18 19 19 32 21 33 34 22 35 1.7227 1.7222 1.2206 1.3445 1.4184 1.4539 1.3649 1.3696 1.3707 1.3664 1.4001 1.2892 1.5242 1.5191 1.0932 1.0897 1.5261 1.0895 1.0933 1.0894 1.0912 1.4846 1.0939 1.0899 1.3908 1.3883 1.3863 1.0814 1.3868 1.3987 1.3794 1.0811 1.4587 1.0901 1.0942 1.2008 1.0674 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 10 10 12 7 7 13 6 9 9 9 10 10 23 8 8 8 11 11 25 5 5 5 8 8 27 9 9 9 12 12 29 5 5 7 3 3 5 6 6 15 14 14 17 1 1 14 4 4 15 16 16 19 2 2 17 4 4 4 21 21 33 4 5 5 5 6 6 6 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 20 20 20 20 12 13 13 13 14 14 12 10 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 7 11 11 5 6 6 15 16 16 17 31 31 14 18 18 15 19 19 19 32 32 17 18 18 21 33 34 33 34 34 119.2755 126.5685 125.0331 108.3636 112.4629 121.3475 125.6556 104.5616 111.1706 109.5248 110.9662 109.8126 108.1675 107.1042 110.0813 110.381 109.9253 109.2845 110.089 107.0297 109.7039 108.6986 108.8317 111.1619 110.6134 107.7654 110.3243 109.4226 112.0275 108.3943 109.6379 106.9126 111.7002 121.3884 126.898 128.2159 128.8994 102.874 118.955 121.0767 119.9677 120.736 117.7404 121.5213 121.0651 119.054 119.8351 125.2058 116.3846 118.4068 119.7855 120.2618 119.9421 119.1512 119.6405 121.203 112.6824 105.4322 111.2326 109.6051 110.436 107.1804 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A63 A64 A65 A66 20 21 20 21 21 22 21 22 22 35 22 35 1 3 1 3 -1 -1 -2 -2 180.7213 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 179.6713 180.624 180.2518 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 20 20 17 17 17 12 12 12 13 13 13 10 10 13 13 10 10 12 12 13 14 7 7 14 14 7 7 13 13 6 6 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 29 29 30 30 6 6 16 16 6 6 15 15 14 14 31 31 1 1 14 14 4 4 15 15 16 16 32 32 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 20 20 20 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 7 13 13 13 13 14 14 14 14 12 12 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 19 21 33 34 8 27 28 8 27 28 7 11 7 11 3 6 3 6 12 12 3 5 3 5 15 16 15 16 5 11 11 25 26 11 25 26 11 25 26 5 27 28 5 27 28 5 27 28 12 29 30 12 29 30 12 29 30 5 7 5 7 5 7 17 31 17 31 1 18 1 18 4 19 4 19 19 32 19 32 2 18 2 18 2 17 2 17 -5.3195 175.2919 75.4884 -164.9974 -49.1485 -16.183 -137.921 104.9646 166.2176 44.4797 -72.6348 -177.3694 3.871 0.5596 -178.2 -4.6635 176.4522 177.3679 -1.5165 -1.7258 -173.7958 -176.8584 2.0153 -5.1962 173.6774 53.1235 -127.1635 -117.8488 61.8642 0.6753 179.3511 -64.2845 174.989 57.1497 57.2482 -63.4782 178.6825 175.2864 54.56 -63.2794 45.2404 165.4914 -74.8274 -76.1242 44.1268 163.808 167.309 -72.44 47.2412 49.1522 -70.0183 171.5955 170.5354 51.3649 -67.0213 -72.1843 168.6452 50.2589 -20.3046 161.1366 99.489 -79.0698 -144.1407 37.3006 179.0063 -0.4519 -0.71 179.8318 5.2193 -177.2682 -175.0706 2.4419 179.0492 -1.5734 -1.5133 177.8641 175.7169 -3.1001 -1.8456 179.3373 0.7732 -178.3842 -178.6589 2.1837 -179.6392 -0.4859 -0.8183 178.3349 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 600 A 578 A 930 600 2041.3355851132 35 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= 578 RedAO= T EigKep= 1.75D-06 NBF= 578 NBsUse= 575 1.00D-06 EigRej= 8.90D-07 NBFU= 575 Berny optimization. local minimum Step number 21 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00224 0.00266 0.00408 0.00762 0.01289 0.01425 0.01565 0.01973 0.02081 0.02141 0.02204 0.02236 0.02251 0.02286 0.02315 0.02323 0.02462 0.02580 0.03127 0.03231 0.03446 0.03633 0.03937 0.04071 0.04497 0.04651 0.04980 0.05357 0.05873 0.06062 0.07518 0.07817 0.07879 0.07973 0.08141 0.09015 0.09228 0.09325 0.10746 0.11192 0.11340 0.12144 0.15233 0.16016 0.16125 0.16325 0.18375 0.19088 0.19309 0.23083 0.23638 0.23859 0.24304 0.24784 0.25004 0.25029 0.25100 0.25473 0.26010 0.28660 0.28961 0.29116 0.29674 0.30181 0.31468 0.33330 0.33491 0.33852 0.34376 0.34425 0.34461 0.34538 0.34727 0.34826 0.34853 0.34877 0.34883 0.35021 0.35779 0.36116 0.36367 0.36843 0.37769 0.40302 0.42756 0.43765 0.44208 0.45587 0.46956 0.47840 0.48235 0.49287 0.50396 0.52065 0.53496 0.56808 0.68018 0.95779 1.05663 -2.86542653e-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 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 3.31422 3.31274 2.33552 2.57333 2.72791 2.77717 2.59756 2.60771 2.63820 2.59197 2.67499 2.46214 2.89768 2.88642 2.06952 2.06350 2.90504 2.06272 2.07010 2.06039 2.06582 2.81862 2.07058 2.06234 2.63392 2.63672 2.63346 2.04156 2.62805 2.65577 2.61953 2.04355 2.75964 2.06014 2.06675 2.27256 2.01601 2.08238 2.20164 2.18172 1.89381 1.95971 2.12187 2.20091 1.81846 1.94129 1.90951 1.93637 1.91213 1.88641 1.87685 1.92495 1.92697 1.91386 1.90577 1.91621 1.87543 1.91598 1.88629 1.88440 1.95151 1.93379 1.88996 1.92926 1.91065 1.95596 1.88557 1.90647 1.87384 1.95107 2.11860 2.21321 2.23377 2.24777 1.80159 2.07628 2.11354 2.09337 2.10843 2.05724 2.11747 2.10921 2.07786 2.09599 2.17784 2.04192 2.06342 2.08519 2.10248 2.09546 2.08871 2.07462 2.11984 1.96580 1.81988 1.92555 1.92332 1.93914 1.88505 3.14520 3.13911 3.13748 3.14334 0.04099 -3.09623 1.26096 -2.93700 -0.91689 -0.32957 -2.46221 1.78024 2.94341 0.81077 -1.22997 -3.04031 0.12619 -0.01213 -3.12881 -0.10695 3.04492 -3.13674 0.01512 0.00692 3.11072 3.13821 -0.01377 0.03647 -3.11551 1.26085 -1.87807 -1.92402 1.22025 0.00327 3.11831 -1.10959 3.06583 1.00266 1.00522 -1.10254 3.11748 3.07314 0.96538 -1.09779 0.80118 2.89451 -1.27856 -1.31210 0.78123 2.89135 2.93089 -1.25896 0.85115 0.85503 -1.22000 2.98615 2.97543 0.90041 -1.17663 -1.25582 2.95234 0.87530 -0.38308 2.78740 1.70711 -1.40560 -2.54300 0.62748 -3.14149 0.01064 -0.00254 -3.13360 0.02885 -3.13029 -3.11005 0.01400 3.13564 -0.01037 -0.01685 3.12032 3.11222 -0.01855 -0.01214 3.14027 0.00223 -3.13339 -3.13529 0.01228 -3.13677 -0.00111 -0.00596 3.12970 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 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2.59199 2.67499 2.46214 2.89768 2.88642 2.06952 2.06350 2.90504 2.06272 2.07010 2.06039 2.06582 2.81862 2.07058 2.06234 2.63393 2.63672 2.63346 2.04156 2.62806 2.65577 2.61953 2.04355 2.75965 2.06014 2.06675 2.27256 2.01601 2.08238 2.20163 2.18173 1.89381 1.95971 2.12185 2.20093 1.81847 1.94127 1.90951 1.93637 1.91213 1.88641 1.87685 1.92496 1.92697 1.91384 1.90577 1.91621 1.87542 1.91597 1.88629 1.88441 1.95153 1.93378 1.88996 1.92927 1.91065 1.95595 1.88556 1.90647 1.87383 1.95107 2.11860 2.21321 2.23378 2.24777 1.80158 2.07626 2.11356 2.09336 2.10843 2.05724 2.11747 2.10922 2.07785 2.09598 2.17783 2.04193 2.06342 2.08520 2.10247 2.09546 2.08871 2.07462 2.11984 1.96580 1.81989 1.92557 1.92331 1.93913 1.88503 3.14520 3.13910 3.13748 3.14333 0.04102 -3.09621 1.26093 -2.93703 -0.91692 -0.32965 -2.46229 1.78015 2.94324 0.81059 -1.23015 -3.04038 0.12616 -0.01211 -3.12876 -0.10692 3.04497 -3.13680 0.01509 0.00689 3.11089 3.13827 -0.01373 0.03632 -3.11568 1.26054 -1.87839 -1.92411 1.22015 0.00327 3.11827 -1.10960 3.06582 1.00266 1.00522 -1.10255 3.11748 3.07314 0.96537 -1.09779 0.80126 2.89460 -1.27848 -1.31202 0.78131 2.89143 2.93096 -1.25889 0.85122 0.85494 -1.22008 2.98607 2.97535 0.90033 -1.17670 -1.25590 2.95225 0.87523 -0.38297 2.78755 1.70723 -1.40544 -2.54289 0.62762 -3.14148 0.01065 -0.00252 -3.13357 0.02884 -3.13029 -3.11006 0.01399 3.13564 -0.01037 -0.01687 3.12031 3.11223 -0.01854 -0.01214 3.14029 0.00222 -3.13339 -3.13530 0.01228 -3.13676 -0.00111 -0.00596 3.12970 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001188 0.000276 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.220963e-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 1 2 3 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 14 14 15 15 16 17 18 18 20 20 20 21 22 16 19 13 17 20 10 12 13 7 13 14 12 9 10 23 24 11 25 26 27 28 12 29 30 15 16 17 31 18 19 19 32 21 33 34 22 35 1.7538 1.753 1.2359 1.3617 1.4435 1.4696 1.3746 1.3799 1.3961 1.3716 1.4155 1.3029 1.5334 1.5274 1.0951 1.092 1.5373 1.0915 1.0954 1.0903 1.0932 1.4915 1.0957 1.0913 1.3938 1.3953 1.3936 1.0803 1.3907 1.4054 1.3862 1.0814 1.4603 1.0902 1.0937 1.2026 1.0668 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 10 10 12 7 7 13 6 9 9 9 10 10 23 8 8 8 11 11 25 5 5 5 8 8 27 9 9 9 12 12 29 5 5 7 3 3 5 6 6 15 14 14 17 1 1 14 4 4 15 16 16 19 2 2 17 4 4 4 21 21 33 4 5 5 5 6 6 6 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 20 20 20 20 12 13 13 13 14 14 12 10 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 7 11 11 5 6 6 15 16 16 17 31 31 14 18 18 15 19 19 19 32 32 17 18 18 21 33 34 33 34 34 119.3113 126.1445 125.0035 108.5072 112.2834 121.574 126.1027 104.1901 111.2278 109.4067 110.9457 109.5568 108.0832 107.5355 110.2916 110.4073 109.6558 109.1928 109.7906 107.454 109.7775 108.0762 107.9682 111.8135 110.7979 108.2866 110.5382 109.4721 112.0683 108.0351 109.2327 107.363 111.7881 121.3867 126.8075 127.9859 128.7876 103.2236 118.9619 121.0968 119.9411 120.8039 117.8712 121.3221 120.8487 119.0525 120.0913 124.7808 116.9933 118.2254 119.4726 120.4635 120.061 119.6742 118.8668 121.4581 112.6321 104.2716 110.326 110.1979 111.1046 108.0052 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A63 A64 A65 20 21 20 21 22 21 22 35 22 1 3 1 -1 -1 -2 180.2067 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 179.8577 179.7646 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 20 20 17 17 17 12 12 12 13 13 13 10 10 13 13 10 10 12 12 13 14 7 7 14 14 7 7 13 13 6 6 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 29 29 30 30 6 6 16 16 6 6 15 15 14 14 31 31 1 1 14 14 4 4 15 15 16 16 32 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 17 17 20 20 20 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 7 13 13 13 13 14 14 14 14 12 12 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 15 19 21 33 34 8 27 28 8 27 28 7 11 7 11 3 6 3 6 12 12 3 5 3 5 15 16 15 16 5 11 11 25 26 11 25 26 11 25 26 5 27 28 5 27 28 5 27 28 12 29 30 12 29 30 12 29 30 5 7 5 7 5 7 17 31 17 31 1 18 1 18 4 19 4 19 19 32 19 32 2 18 2 18 2 17 2 2.3487 -177.4008 72.2479 -168.2779 -52.5339 -18.883 -141.0741 102.0002 168.6448 46.4537 -70.472 -174.1971 7.2299 -0.6947 -179.2678 -6.1276 174.461 -179.7222 0.8664 0.3963 178.2313 179.8063 -0.7888 2.0894 -178.5058 72.2416 -107.6054 -110.2381 69.9149 0.1872 178.6658 -63.575 175.6591 57.4484 57.595 -63.1709 178.6184 176.0779 55.312 -62.8987 45.9041 165.8434 -73.2561 -75.1779 44.7613 165.6619 167.9275 -72.1333 48.7673 48.9898 -69.9006 171.0938 170.4797 51.5894 -67.4162 -71.9532 169.1565 50.1509 -21.9488 159.7062 97.8101 -80.5349 -145.7032 35.9518 -179.9941 0.6094 -0.1453 -179.5418 1.653 -179.3522 -178.1925 0.8023 179.6592 -0.5942 -0.9653 178.7813 178.3171 -1.0628 -0.6957 179.9245 0.1276 -179.5298 -179.6388 0.7038 -179.7239 -0.0638 -0.3415 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0379290987 PCM SMD-Coulomb. 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8.337215 8.774090 3.646666 6.507962 0.000000 6.689724 4.904025 6.294284 2.092073 6.417689 4.732168 4.900415 8.333206 8.248106 7.764959 6.864131 5.937851 5.764110 4.059718 2.725915 5.037704 2.679704 5.025704 4.021532 1.093676 2.116337 3.224230 8.009877 9.401246 8.928748 8.743715 7.855470 8.463369 6.600351 7.021677 2.209615 6.026164 1.766835 0.000000 7.975435 6.722486 5.903828 4.487486 6.857947 5.937712 6.686079 8.486385 9.142589 7.695364 8.245779 7.169688 6.069855 5.601859 4.654268 6.553381 4.832917 6.684361 5.906885 3.729745 2.269413 1.066829 7.968939 9.329977 9.886458 9.761977 7.192271 8.471325 7.902118 8.911844 4.118792 7.602560 4.229799 4.249717 0.000000 C15H13Cl2N3O2 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 0 325.08539999999977 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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= 592 592 592 592 592 MxSgAt= 35 MxSgA2= 35. 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= 578 RedAO= T EigKep= 1.12D-06 NBF= 578 NBsUse= 576 1.00D-06 EigRej= 6.52D-07 NBFU= 576 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 591 591 591 591 591 MxSgAt= 35 MxSgA2= 35. 1 -2.62901674e+00 2.43642905e+00 -1.19943624e+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 17 17 8 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 0.007343604 0.013215064 -0.001031778 -0.014772388 0.003660396 0.000666470 -0.002680915 0.009178800 0.017817989 -0.010720010 -0.001229580 -0.000810155 0.003186793 0.000130775 0.002997021 -0.007744055 0.003913297 0.002791050 -0.006963868 -0.006678159 -0.015055043 0.004073987 -0.001248272 0.001929697 0.004450951 -0.000571834 -0.002197778 0.005201001 0.001132087 0.005241467 -0.000279756 -0.002271975 -0.003755994 0.012238116 -0.005385799 -0.003888240 0.002061244 -0.003738731 -0.005132135 -0.004557108 -0.000837541 0.000346916 0.002960414 -0.005194197 -0.000777134 -0.005044238 -0.004004234 0.000295060 0.005393351 0.005070442 -0.000084215 -0.002018075 0.004753047 0.000599526 0.006634393 0.000623193 0.000098808 0.002254132 -0.011966741 -0.001925535 0.000048622 -0.001188733 -0.000911058 0.001762049 -0.001761377 0.003541318 -0.000815738 -0.001312140 0.000253734 0.001472935 0.000542771 0.000538314 0.001127330 -0.001076511 -0.000582429 -0.000142090 0.001733222 -0.000207081 -0.001309805 0.000174225 0.000935974 -0.000322981 0.001659986 -0.000943534 -0.000538258 -0.001229545 0.000766485 -0.000613148 0.000609586 -0.001087268 -0.000686679 0.000694915 0.000342109 -0.000023092 0.000444391 -0.000130922 -0.001159172 0.000467730 0.000125843 0.000562336 0.001363493 -0.000507052 -0.000379885 0.000327949 -0.000260428 0.017817989 0.004573443 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1814.79571570706 -1814.79572099629 -0.000005289231 -1814.79572101665 -0.000000020359 -1814.79572104898 -0.000000032327 -1814.79572105299 -0.000000004012 -1814.79572105380 -0.000000000809 -1814.79572105382 -0.000000000015 -1814.79572105402 -0.000000000206 -1814.79572105390 0.000000000125 -1814.79572105377 0.000000000128 -1814.79572105 10 1.808907830689e+03 -8.317619489285e+03 2.671026038598e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323889568 LenY= 11323528968 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) PT50710.600S 2023-03-16T14:12:34.000 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 Cl Cl O 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 0.315815 0.292049 -0.540356 -0.019020 -0.080104 0.380832 -0.155960 -0.429195 -0.323299 -0.146893 -0.486589 0.168016 0.465289 -0.535928 0.404307 0.101849 -2.426536 0.102450 0.800362 -0.450445 1.312815 -1.330793 0.180663 0.182315 0.172583 0.174115 0.196307 0.205425 0.205718 0.192946 0.201496 0.199024 0.227404 0.231827 0.211512 -0.00000 -101.56831 -101.56817 -19.18031 -19.10820 -14.39739 -14.37735 -14.34891 -10.31320 -10.26820 -10.25886 -10.25609 -10.25540 -10.25527 -10.24765 -10.21378 -10.20769 -10.20221 -10.18858 -10.18315 -10.18024 -10.17159 -10.17083 -9.48280 -9.48279 -7.24752 -7.24750 -7.23770 -7.23756 -7.23720 -7.23712 -1.10517 -1.09393 -1.03144 -0.96549 -0.92006 -0.88934 -0.86292 -0.83982 -0.81580 -0.80059 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0.89017 0.89930 0.90703 0.91344 0.92608 0.93528 0.94379 0.94716 0.95724 0.96152 0.96740 0.97454 0.97638 0.97836 0.99634 1.00643 1.01434 1.01620 1.02307 1.03778 1.04686 1.05088 1.05518 1.07099 1.07581 1.08852 1.10434 1.11910 1.12065 1.12409 1.13393 1.14973 1.15411 1.15909 1.18637 1.18784 1.20285 1.20432 1.20885 1.21890 1.23444 1.24083 1.24135 1.25769 1.26930 1.27798 1.28591 1.29390 1.30042 1.31720 1.32409 1.33350 1.33573 1.35142 1.35824 1.38592 1.39751 1.40671 1.43423 1.44184 1.45204 1.47044 1.47154 1.47994 1.48683 1.49874 1.52200 1.53435 1.54394 1.56072 1.56370 1.56502 1.57769 1.58496 1.59614 1.59880 1.60588 1.61545 1.61790 1.62958 1.63139 1.64640 1.64715 1.66395 1.66816 1.67188 1.68034 1.68466 1.69469 1.71483 1.72620 1.73950 1.74779 1.75608 1.76558 1.77050 1.77860 1.78863 1.79943 1.80079 1.80478 1.82802 1.83538 1.84054 1.86009 1.87300 1.88113 1.89439 1.90279 1.92898 1.93364 1.94784 1.96802 1.97560 1.98880 1.99294 2.01607 2.01707 2.03375 2.03910 2.04470 2.05331 2.07231 2.08385 2.09716 2.11694 2.12909 2.16410 2.17306 2.18479 2.20110 2.21025 2.22046 2.23386 2.25102 2.25552 2.26907 2.27151 2.27899 2.29482 2.30141 2.32064 2.33541 2.36791 2.39006 2.40668 2.41311 2.42692 2.44338 2.45434 2.46329 2.48736 2.50262 2.51173 2.52524 2.52996 2.54711 2.55061 2.57616 2.58819 2.59553 2.60114 2.60987 2.61712 2.62603 2.63712 2.64893 2.66076 2.66780 2.68367 2.68878 2.70244 2.71300 2.72886 2.73284 2.74170 2.75540 2.75842 2.76800 2.77931 2.78771 2.79091 2.80578 2.82035 2.82271 2.83562 2.85255 2.85634 2.86442 2.88797 2.89207 2.89583 2.90939 2.91787 2.93884 2.94813 2.96441 2.97356 2.98826 3.00176 3.00703 3.01659 3.04545 3.05084 3.06063 3.08861 3.09066 3.14025 3.14365 3.15888 3.18492 3.20212 3.21739 3.24193 3.27257 3.32076 3.32222 3.34479 3.36314 3.39786 3.41556 3.42600 3.45825 3.51479 3.52592 3.53691 3.55896 3.62498 3.65620 3.73909 3.75523 3.79788 3.79963 3.82587 3.84826 3.85605 3.88151 3.92033 3.92763 3.99191 3.99983 4.02373 4.03568 4.08662 4.13951 4.14332 4.16398 4.21773 4.23146 4.23844 4.33161 4.63682 4.78228 4.83577 4.97122 5.05018 5.09206 5.10383 5.25900 5.37438 5.49795 5.78033 5.81401 9.78541 9.81971 23.50196 23.55583 23.83592 23.86616 23.87774 23.88177 23.89431 23.90609 23.91392 23.95194 23.96604 23.99340 24.06630 24.12955 25.12022 25.83912 25.89153 26.14769 26.33862 26.62970 26.69440 35.49759 35.54744 35.67858 49.95591 50.04509 215.77876 215.81981 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 Cl Cl O 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 0.319852 0.312004 -0.544967 -0.049590 -0.063266 0.423950 -0.171660 -0.442283 -0.299475 -0.130496 -0.523540 0.183667 0.418340 -0.963058 0.452423 0.271518 -2.187553 0.039664 0.850158 -0.575871 1.273320 -1.193327 0.180566 0.183873 0.174116 0.174020 0.197767 0.206465 0.207473 0.194480 0.198337 0.205703 0.231250 0.234171 0.211967 -0.00000 -2.59705084e+00 2.03803684e+00 -1.47548903e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.6010 5.1802 -3.7503 9.1909 -109.5138 -129.1642 -149.5700 -1.2738 2.0833 1.1040 19.9022 0.2518 -20.1540 -1.2738 2.0833 1.1040 -265.7358 19.0282 -14.9705 22.8468 32.0656 -21.6300 6.9720 31.2476 6.1089 -11.0323 -7835.2327 -2539.3874 -917.3101 -71.8960 -56.6853 19.9593 35.5698 44.0584 56.4139 -1754.9907 -1521.4800 -492.2651 -85.9497 -20.0841 23.2696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1814.7957211 1.93E-9 4.839E-6 14.7813726,-0.2104959,-14.5708768,-1.1088409,-1.6126515,-2.5431946 C01 [X(C15H13Cl2N3O2)] 2.5931794 -2.1906733 -1.245675 -0.000002077 -0.000005630 -0.000000411 0.000005662 -0.000000521 -0.000002032 0.000002069 -0.000002792 -0.000019788 0.000004293 -0.000010082 -0.000001311 -0.000005107 0.000003082 -0.000001893 -0.000005779 -0.000003006 -0.000004603 0.000003804 -0.000001668 0.000008035 -0.000000735 0.000000340 0.000002928 -0.000001464 -0.000003096 -0.000000816 -0.000001558 -0.000002391 -0.000002189 -0.000000792 -0.000000992 0.000001050 -0.000009118 0.000001520 -0.000002633 0.000010503 0.000007285 0.000020111 0.000013112 0.000006298 -0.000006787 -0.000007601 -0.000004007 -0.000000314 0.000005058 -0.000000683 -0.000004121 -0.000001702 0.000001530 0.000003439 -0.000002755 0.000004397 -0.000002139 -0.000007060 0.000000045 -0.000000388 -0.000004662 0.000013270 0.000000123 0.000002956 0.000000019 0.000011545 -0.000001931 0.000003571 0.000000532 0.000000507 -0.000000504 0.000000957 0.000000659 -0.000000963 0.000000080 0.000000299 -0.000002287 0.000000218 0.000000652 -0.000002788 -0.000001268 0.000000245 0.000003571 -0.000000183 0.000001375 -0.000000055 -0.000002824 -0.000000541 -0.000002423 0.000000499 0.000000141 -0.000003606 -0.000000120 0.000001233 0.000001023 0.000001662 0.000002907 0.000000976 -0.000004405 0.000000346 -0.000001235 0.000002224 -0.000002247 -0.000002903 0.000002313 -0.000000692 0.000004707 0.000002511 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3505,2.9369,-.1873;-4.7466,1.1295,-.3694;1.6271,.5628,2.0085;-3.5377,-1.5143,-.4391;3.1421,-.2268,.3922;1.0807,-.0142,-.2054;1.7666,-.4801,-1.3285;5.5005,-.8973,.4013;5.4837,-.6019,-1.1033;4.4082,-.1173,1.1302;4.1614,-1.0789,-1.7255;3.0007,-.5912,-.9257;1.909,.1632,.8735;-.3048,.2725,-.2492;-1.2109,-.7843,-.3188;-.7696,1.588,-.2271;-2.5832,-.546,-.3639;-2.1359,1.8454,-.2575;-3.028,.7866,-.3245;-3.1395,-2.9017,-.4253;-2.6786,-3.3411,.8889;-2.3051,-3.7044,1.9727;5.3547,-1.9706,.563;6.4622,-.6259,.8416;6.3158,-1.105,-1.5993;5.6047,.4742,-1.2689;4.2451,-.4957,2.1397;4.6679,.9424,1.1989;4.134,-2.1743,-1.73;4.051,-.7461,-2.759;-.8149,-1.7894,-.3264;-2.5027,2.8625,-.2393;-4.0424,-3.4433,-.708;-2.3807,-3.0868,-1.1909;-1.9707,-4.0259,2.9334; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization azafenidin CONF4 water EM64L-G16RevC.01 99 C1[X(C15H13Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3505,2.9369,-.1873;-4.7466,1.1295,-.3694;1.6271,.5628,2.0085;-3.5377,-1.5143,-.4391;3.1421,-.2268,.3922;1.0807,-.0142,-.2054;1.7666,-.4801,-1.3285;5.5005,-.8973,.4013;5.4837,-.6019,-1.1033;4.4082,-.1173,1.1302;4.1614,-1.0789,-1.7255;3.0007,-.5912,-.9257;1.909,.1632,.8735;-.3048,.2725,-.2492;-1.2109,-.7843,-.3188;-.7696,1.588,-.2271;-2.5832,-.546,-.3639;-2.1359,1.8454,-.2575;-3.028,.7866,-.3245;-3.1395,-2.9017,-.4253;-2.6786,-3.3411,.8889;-2.3051,-3.7044,1.9727;5.3547,-1.9706,.563;6.4622,-.6259,.8416;6.3158,-1.105,-1.5993;5.6047,.4742,-1.2689;4.2451,-.4957,2.1397;4.6679,.9424,1.1989;4.134,-2.1743,-1.73;4.051,-.7461,-2.759;-.8149,-1.7894,-.3264;-2.5027,2.8625,-.2393;-4.0424,-3.4433,-.708;-2.3807,-3.0868,-1.1909;-1.9707,-4.0259,2.9334; Optimization azafenidin CONF4 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/water/CONF4/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 1 2 3 4 4 5 5 5 6 6 6 7 8 8 8 8 9 9 9 10 10 11 11 11 14 14 15 15 16 17 18 18 20 20 20 21 22 16 19 13 17 20 10 12 13 7 13 14 12 9 10 23 24 11 25 26 27 28 12 29 30 15 16 17 31 18 19 19 32 21 33 34 22 35 1.7538 1.753 1.2359 1.3617 1.4435 1.4696 1.3746 1.3799 1.3961 1.3716 1.4155 1.3029 1.5334 1.5274 1.0951 1.092 1.5373 1.0915 1.0954 1.0903 1.0932 1.4915 1.0957 1.0913 1.3938 1.3953 1.3936 1.0803 1.3907 1.4054 1.3862 1.0814 1.4603 1.0902 1.0937 1.2026 1.0668 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 17 10 10 12 7 7 13 6 9 9 9 10 10 23 8 8 8 11 11 25 5 5 5 8 8 27 9 9 9 12 12 29 5 5 7 3 3 5 6 6 15 14 14 17 1 1 14 4 4 15 16 16 19 2 2 17 4 4 4 21 21 33 4 5 5 5 6 6 6 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 20 20 20 20 12 13 13 13 14 14 12 10 23 24 23 24 24 11 25 26 25 26 26 8 27 28 27 28 28 12 29 30 29 30 30 7 11 11 5 6 6 15 16 16 17 31 31 14 18 18 15 19 19 19 32 32 17 18 18 21 33 34 33 34 34 119.3113 126.1445 125.0035 108.5072 112.2834 121.574 126.1027 104.1901 111.2278 109.4067 110.9457 109.5568 108.0832 107.5355 110.2916 110.4073 109.6558 109.1928 109.7906 107.454 109.7775 108.0762 107.9682 111.8135 110.7979 108.2866 110.5382 109.4721 112.0683 108.0351 109.2327 107.363 111.7881 121.3867 126.8075 127.9859 128.7876 103.2236 118.9619 121.0968 119.9411 120.8039 117.8712 121.3221 120.8487 119.0525 120.0913 124.7808 116.9933 118.2254 119.4726 120.4635 120.061 119.6742 118.8668 121.4581 112.6321 104.2716 110.326 110.1979 111.1046 108.0052 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A63 A64 A65 A66 20 21 20 21 21 22 21 22 22 35 22 35 1 3 1 3 -1 -1 -2 -2 180.2067 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 179.8577 179.7646 180.1004 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 20 20 17 17 17 12 12 12 13 13 13 10 10 13 13 10 10 12 12 13 14 7 7 14 14 7 7 13 13 6 6 10 10 10 23 23 23 24 24 24 9 9 9 23 23 23 24 24 24 8 8 8 25 25 25 26 26 26 9 9 29 29 30 30 6 6 16 16 6 6 15 15 14 14 31 31 1 1 14 14 4 4 15 15 16 16 32 32 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 14 14 14 14 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 20 20 20 10 10 10 10 10 10 12 12 12 12 13 13 13 13 7 7 13 13 13 13 14 14 14 14 12 12 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 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 15 19 21 33 34 8 27 28 8 27 28 7 11 7 11 3 6 3 6 12 12 3 5 3 5 15 16 15 16 5 11 11 25 26 11 25 26 11 25 26 5 27 28 5 27 28 5 27 28 12 29 30 12 29 30 12 29 30 5 7 5 7 5 7 17 31 17 31 1 18 1 18 4 19 4 19 19 32 19 32 2 18 2 18 2 17 2 17 2.3487 -177.4008 72.2479 -168.2779 -52.5339 -18.883 -141.0741 102.0002 168.6448 46.4537 -70.472 -174.1971 7.2299 -0.6947 -179.2678 -6.1276 174.461 -179.7222 0.8664 0.3963 178.2313 179.8063 -0.7888 2.0894 -178.5058 72.2416 -107.6054 -110.2381 69.9149 0.1872 178.6658 -63.575 175.6591 57.4484 57.595 -63.1709 178.6184 176.0779 55.312 -62.8987 45.9041 165.8434 -73.2561 -75.1779 44.7613 165.6619 167.9275 -72.1333 48.7673 48.9898 -69.9006 171.0938 170.4797 51.5894 -67.4162 -71.9532 169.1565 50.1509 -21.9488 159.7062 97.8101 -80.5349 -145.7032 35.9518 -179.9941 0.6094 -0.1453 -179.5418 1.653 -179.3522 -178.1925 0.8023 179.6592 -0.5942 -0.9653 178.7813 178.3171 -1.0628 -0.6957 179.9245 0.1276 -179.5298 -179.6388 0.7038 -179.7239 -0.0638 -0.3415 179.3186 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00209 0.00284 0.00337 0.00400 0.00529 0.00599 0.00971 0.01596 0.01760 0.01803 0.01978 0.02075 0.02218 0.02463 0.02663 0.02715 0.02753 0.02919 0.02990 0.03210 0.03740 0.03867 0.03879 0.04163 0.04294 0.04338 0.04587 0.04743 0.05006 0.05692 0.06057 0.06855 0.07360 0.07747 0.07815 0.08139 0.08148 0.08595 0.08845 0.10184 0.10627 0.11718 0.11829 0.12013 0.12994 0.15648 0.15824 0.15971 0.16957 0.18292 0.18542 0.18648 0.19822 0.20127 0.20702 0.21048 0.21167 0.22304 0.22586 0.24043 0.24541 0.25132 0.25393 0.25768 0.26187 0.26601 0.28420 0.28867 0.30322 0.30930 0.31109 0.32764 0.32808 0.32952 0.33005 0.33314 0.33790 0.33961 0.33986 0.34173 0.34561 0.34764 0.35666 0.36450 0.36511 0.37353 0.38630 0.39258 0.40254 0.41407 0.44093 0.45778 0.46396 0.47752 0.50710 0.54987 0.57609 0.70628 1.08462 Angle between quadratic step and forces= 76.42 degrees. 1 2 0.00049090 0.00000011 0.00000006 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 3.31422 3.31274 2.33552 2.57333 2.72791 2.77717 2.59756 2.60771 2.63820 2.59197 2.67499 2.46214 2.89768 2.88642 2.06952 2.06350 2.90504 2.06272 2.07010 2.06039 2.06582 2.81862 2.07058 2.06234 2.63392 2.63672 2.63346 2.04156 2.62805 2.65577 2.61953 2.04355 2.75964 2.06014 2.06675 2.27256 2.01601 2.08238 2.20164 2.18172 1.89381 1.95971 2.12187 2.20091 1.81846 1.94129 1.90951 1.93637 1.91213 1.88641 1.87685 1.92495 1.92697 1.91386 1.90577 1.91621 1.87543 1.91598 1.88629 1.88440 1.95151 1.93379 1.88996 1.92926 1.91065 1.95596 1.88557 1.90647 1.87384 1.95107 2.11860 2.21321 2.23377 2.24777 1.80159 2.07628 2.11354 2.09337 2.10843 2.05724 2.11747 2.10921 2.07786 2.09599 2.17784 2.04192 2.06342 2.08519 2.10248 2.09546 2.08871 2.07462 2.11984 1.96580 1.81988 1.92555 1.92332 1.93914 1.88505 3.14520 3.13911 3.13748 3.14334 0.04099 -3.09623 1.26096 -2.93700 -0.91689 -0.32957 -2.46221 1.78024 2.94341 0.81077 -1.22997 -3.04031 0.12619 -0.01213 -3.12881 -0.10695 3.04492 -3.13674 0.01512 0.00692 3.11072 3.13821 -0.01377 0.03647 -3.11551 1.26085 -1.87807 -1.92402 1.22025 0.00327 3.11831 -1.10959 3.06583 1.00266 1.00522 -1.10254 3.11748 3.07314 0.96538 -1.09779 0.80118 2.89451 -1.27856 -1.31210 0.78123 2.89135 2.93089 -1.25896 0.85115 0.85503 -1.22000 2.98615 2.97543 0.90041 -1.17663 -1.25582 2.95234 0.87530 -0.38308 2.78740 1.70711 -1.40560 -2.54300 0.62748 -3.14149 0.01064 -0.00254 -3.13360 0.02885 -3.13029 -3.11005 0.01400 3.13564 -0.01037 -0.01685 3.12032 3.11222 -0.01855 -0.01214 3.14027 0.00223 -3.13339 -3.13529 0.01228 -3.13677 -0.00111 -0.00596 3.12970 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 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 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00002 -0.00000 0.00000 -0.00001 -0.00002 -0.00000 0.00002 0.00003 -0.00003 -0.00000 0.00004 0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00003 -0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00049 0.00045 -0.00035 -0.00035 -0.00037 -0.00007 -0.00009 -0.00010 -0.00042 -0.00044 -0.00045 -0.00026 -0.00019 0.00004 0.00011 0.00018 0.00022 -0.00012 -0.00008 -0.00007 0.00025 0.00013 0.00009 -0.00020 -0.00024 -0.00060 -0.00061 -0.00024 -0.00024 0.00001 -0.00006 -0.00003 -0.00005 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 0.00016 0.00016 0.00016 0.00016 0.00016 0.00016 0.00015 0.00015 0.00014 -0.00020 -0.00021 -0.00018 -0.00018 -0.00018 -0.00016 -0.00019 -0.00020 -0.00017 0.00032 0.00040 0.00034 0.00042 0.00031 0.00039 0.00002 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0.00001 0.00003 -0.00000 -0.00001 -0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00049 0.00045 -0.00035 -0.00035 -0.00037 -0.00007 -0.00009 -0.00010 -0.00042 -0.00044 -0.00045 -0.00026 -0.00019 0.00004 0.00011 0.00018 0.00022 -0.00012 -0.00008 -0.00007 0.00025 0.00013 0.00009 -0.00020 -0.00024 -0.00060 -0.00061 -0.00024 -0.00024 0.00001 -0.00006 -0.00003 -0.00005 -0.00002 -0.00003 -0.00004 -0.00002 -0.00002 -0.00004 -0.00002 0.00016 0.00016 0.00016 0.00016 0.00016 0.00016 0.00015 0.00015 0.00014 -0.00020 -0.00021 -0.00018 -0.00018 -0.00018 -0.00016 -0.00019 -0.00020 -0.00017 0.00032 0.00040 0.00034 0.00042 0.00031 0.00039 0.00002 0.00002 0.00003 0.00002 -0.00007 -0.00005 -0.00007 -0.00005 -0.00001 0.00003 -0.00001 0.00003 0.00005 0.00006 0.00003 0.00004 -0.00003 -0.00002 -0.00007 -0.00005 0.00005 0.00003 0.00003 0.00001 3.31420 3.31272 2.33548 2.57334 2.72787 2.77716 2.59756 2.60770 2.63818 2.59201 2.67496 2.46212 2.89768 2.88641 2.06952 2.06350 2.90504 2.06272 2.07010 2.06039 2.06582 2.81863 2.07058 2.06234 2.63395 2.63671 2.63345 2.04156 2.62807 2.65578 2.61954 2.04355 2.75966 2.06014 2.06675 2.27256 2.01601 2.08238 2.20163 2.18175 1.89382 1.95971 2.12182 2.20097 1.81847 1.94125 1.90952 1.93637 1.91214 1.88642 1.87685 1.92498 1.92698 1.91383 1.90577 1.91621 1.87542 1.91596 1.88628 1.88442 1.95154 1.93376 1.88995 1.92930 1.91066 1.95594 1.88555 1.90647 1.87382 1.95107 2.11861 2.21320 2.23380 2.24776 1.80158 2.07626 2.11358 2.09335 2.10844 2.05722 2.11747 2.10921 2.07785 2.09600 2.17782 2.04193 2.06343 2.08520 2.10246 2.09548 2.08871 2.07463 2.11983 1.96580 1.81990 1.92558 1.92331 1.93913 1.88501 3.14518 3.13909 3.13748 3.14334 0.04148 -3.09578 1.26061 -2.93735 -0.91726 -0.32964 -2.46230 1.78014 2.94299 0.81033 -1.23042 -3.04057 0.12599 -0.01208 -3.12870 -0.10676 3.04514 -3.13686 0.01504 0.00685 3.11097 3.13834 -0.01367 0.03626 -3.11575 1.26025 -1.87868 -1.92426 1.22000 0.00328 3.11825 -1.10962 3.06578 1.00264 1.00520 -1.10258 3.11746 3.07312 0.96534 -1.09780 0.80134 2.89468 -1.27840 -1.31194 0.78139 2.89150 2.93103 -1.25882 0.85129 0.85483 -1.22020 2.98597 2.97526 0.90022 -1.17679 -1.25601 2.95214 0.87513 -0.38276 2.78780 1.70745 -1.40518 -2.54269 0.62787 -3.14147 0.01065 -0.00251 -3.13357 0.02878 -3.13034 -3.11012 0.01395 3.13563 -0.01034 -0.01686 3.12035 3.11227 -0.01849 -0.01211 3.14032 0.00219 -3.13340 -3.13536 0.01223 -3.13673 -0.00109 -0.00593 3.12971 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000003 0.001886 0.000491 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.229782e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 600 A 578 A 578 930 600 87 87 2022.9158743429 35 35 35 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 -0.0377122727 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 5.411208 0.000000 3.476742 6.826408 0.000000 5.915670 2.907867 6.081123 0.000000 4.258804 8.040564 2.351814 6.853317 0.000000 3.040164 5.940737 2.352150 4.861525 2.156733 0.000000 3.870930 6.777414 3.498925 5.476915 2.217323 1.396078 0.000000 6.447459 10.474025 4.440516 9.098140 2.451920 4.547817 4.136141 0.000000 6.301733 10.401724 5.090498 9.091729 2.803647 4.531922 3.725862 1.533385 0.000000 5.246739 9.360200 2.994678 8.218964 1.469616 3.587000 3.626919 1.527429 2.525941 0.000000 5.745929 9.277315 4.802146 7.817959 2.499947 3.596559 2.500187 2.519815 1.537280 3.023417 0.000000 4.474002 7.955614 3.439163 6.621180 1.374569 2.130353 1.302910 2.846616 2.489339 2.536179 1.491549 0.000000 3.353750 6.839233 1.235903 5.848307 1.379943 1.371611 2.298378 3.774482 4.155928 2.527969 3.656617 2.235595 0.000000 2.744501 4.525302 2.985609 3.698697 3.541424 1.415544 2.454034 5.957635 5.916176 4.926164 4.894166 3.482868 2.484586 0.000000 4.037678 4.020742 3.909618 2.441602 4.445729 2.420173 3.158744 6.750861 6.742875 5.841104 5.561207 4.259503 3.471684 1.393811 0.000000 1.753812 4.005943 3.434061 4.163131 4.356319 2.447615 3.452904 6.773843 6.683309 5.617729 5.802741 4.410451 3.227331 1.395291 2.414716 0.000000 4.557263 2.736338 4.958235 1.361749 5.783774 3.705661 4.455993 8.127425 8.100911 7.162075 6.901262 5.612301 4.713096 2.423658 1.393568 2.803889 0.000000 2.716389 2.709422 4.576009 3.644907 5.707245 3.715789 4.667429 8.140680 8.047538 6.971541 7.096639 5.724376 4.524339 2.413854 2.788281 1.390706 2.435153 0.000000 4.007219 1.753028 5.211836 2.359387 6.293698 4.187726 5.059804 8.723426 8.659349 7.630879 7.558492 6.213368 5.118361 2.772333 2.402001 2.398453 1.405375 1.386195 0.000000 6.806402 4.340119 6.375476 1.443548 6.876161 5.118219 5.545264 8.907894 8.950330 8.193914 7.636490 6.579601 6.047084 4.259399 2.866086 5.080703 2.421338 4.854949 3.691356 0.000000 7.053174 5.083883 5.918829 2.416369 6.620087 5.137864 5.732509 8.550286 8.837131 7.789310 7.664052 6.565737 5.772823 4.470838 3.185884 5.402358 3.064501 5.339295 4.316453 1.460339 0.000000 7.471617 5.900233 5.802749 3.483218 6.653065 5.461220 6.154066 8.442535 8.930427 7.657997 7.898437 6.800294 5.824463 4.975349 3.869799 5.933472 3.938609 5.983502 5.095912 2.662916 1.202587 0.000000 7.048944 10.607331 4.733049 8.960286 2.822330 4.762841 4.321222 1.095144 2.160222 2.156910 2.730654 3.108006 4.064723 6.141742 6.729889 7.126951 8.117769 8.446476 8.868997 8.602011 8.155831 7.979037 0.000000 7.148709 11.409837 5.113913 10.120610 3.374064 5.516389 5.174783 1.091955 2.177330 2.135609 3.476944 3.886636 4.621166 6.912961 7.761918 7.638116 9.125676 9.013405 9.665330 9.948683 9.535599 9.360604 1.764176 0.000000 7.342700 11.352623 6.146641 9.929975 3.848320 5.526213 4.599816 2.170249 1.091542 3.473456 2.158234 3.421575 5.209865 6.895834 7.641535 7.703056 9.001678 9.051846 9.618216 9.695776 9.596303 9.686828 2.519606 2.491814 0.000000 5.902613 10.410932 5.154639 9.392838 3.052036 4.672902 3.955324 2.163633 1.095449 2.745428 2.168777 2.834313 4.283074 6.000194 6.995582 6.554124 8.300644 7.925862 8.689828 9.411087 9.371468 9.514862 3.065175 2.529807 1.763170 0.000000 5.689033 9.475641 2.826909 8.261965 2.083963 3.967957 4.262770 2.181623 3.473111 1.090311 3.909882 3.309685 2.737705 5.196051 5.991291 5.923675 7.272979 7.207221 7.785563 8.179303 7.589378 7.295814 2.427410 2.572386 4.317282 3.795742 0.000000 4.953728 9.546101 3.169558 8.720695 2.084715 3.969289 4.102269 2.171144 2.889735 1.093184 3.590900 3.105685 2.885306 5.222439 6.312311 5.658288 7.565457 7.016282 7.846833 8.852744 8.509722 8.415105 3.059610 2.409643 3.838917 2.680846 1.769690 0.000000 6.543611 9.572423 5.268042 7.807506 3.046346 4.038956 2.938640 2.835547 2.164896 3.533755 1.095702 2.106475 4.146366 5.280405 5.700122 6.360668 7.045444 7.591927 7.876346 7.425298 7.391300 7.583748 2.605684 3.798843 2.433186 3.064253 4.219568 4.310123 0.000000 5.819952 9.307286 5.506126 7.972451 3.320497 3.984898 2.708374 3.480139 2.194292 3.955921 1.091342 2.118526 4.313904 5.129282 5.800272 5.924200 7.056111 7.158960 7.641232 7.860999 8.082552 8.458122 3.772912 4.335092 2.569658 2.474563 4.908951 4.347053 1.762184 0.000000 4.869885 4.896970 4.116772 2.739024 4.314563 2.599833 3.063076 6.419449 6.456448 5.674331 5.217790 4.043947 3.559695 2.125499 1.080349 3.379150 2.162057 3.868007 3.396131 2.578943 2.712590 3.342756 6.235951 7.461449 7.275601 6.871853 5.775727 6.312708 5.158431 5.539145 0.000000 2.854708 2.838203 5.234204 4.501914 6.465753 4.595357 5.530553 8.865547 8.748232 7.649510 7.883767 6.533557 5.290329 3.396867 3.869644 2.151375 3.411695 1.081399 2.143071 5.802284 6.307789 6.932253 9.259623 9.680193 9.765070 8.514325 7.903802 7.561304 8.463871 7.894414 4.949403 0.000000 7.763819 4.639053 7.454625 2.012020 7.948166 6.185289 6.550635 9.938828 9.948732 9.265757 8.598168 7.601843 7.136283 5.290353 3.903780 6.021376 3.262260 5.639867 4.366672 1.090179 2.102480 3.205093 9.596348 10.985699 10.656181 10.427261 9.245612 9.936839 8.337215 8.774090 3.646666 6.507962 0.000000 6.689724 4.904025 6.294284 2.092073 6.417689 4.732168 4.900415 8.333206 8.248106 7.764959 6.864131 5.937851 5.764110 4.059718 2.725915 5.037704 2.679704 5.025704 4.021532 1.093676 2.116337 3.224230 8.009877 9.401246 8.928748 8.743715 7.855470 8.463369 6.600351 7.021677 2.209615 6.026164 1.766835 0.000000 7.975435 6.722486 5.903828 4.487486 6.857947 5.937712 6.686079 8.486385 9.142589 7.695364 8.245779 7.169688 6.069855 5.601859 4.654268 6.553381 4.832917 6.684361 5.906885 3.729745 2.269413 1.066829 7.968939 9.329977 9.886458 9.761977 7.192271 8.471325 7.902118 8.911844 4.118792 7.602560 4.229799 4.249717 0.000000 C15H13Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2485,-3.0346,.2311;4.8507,-1.2737,-.191;-1.5065,-.4183,2.1443;3.6463,1.3472,-.5596;-3.0303,.1823,.4566;-.9732,-.1036,-.1249;-1.6655,.2307,-1.2902;-5.3874,.8554,.4024;-5.3808,.3874,-1.0578;-4.2919,.1624,1.2102;-4.0617,.7855,-1.7393;-2.8968,.3909,-.8954;-1.7949,-.1524,.9723;.4114,-.3971,-.1437;1.319,.6422,-.3411;.8738,-1.7023,.0281;2.6905,.3967,-.3667;2.2395,-1.965,.0193;3.1331,-.9234,-.1756;3.2508,2.728,-.7045;2.7992,3.318,.5526;2.4333,3.8056,1.5892;-5.2385,1.9398,.4376;-6.3467,.6394,.8772;-6.2151,.8317,-1.6037;-5.5049,-.7003,-1.0967;-4.1216,.655,2.1679;-4.5532,-.8814,1.403;-4.0323,1.8729,-1.8711;-3.9585,.3347,-2.7279;.9248,1.6406,-.4629;2.6045,-2.9741,.1532;4.1529,3.2307,-1.0537;2.4874,2.8249,-1.4817;2.1057,4.2373,2.5082; 0.4012403 0.1398949 0.1168916 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= 578 RedAO= T EigKep= 1.12D-06 NBF= 578 NBsUse= 576 1.00D-06 EigRej= 6.52D-07 NBFU= 576 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 591 591 591 591 591 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1814.79572105367 -1814.79572105380 -0.000000000126 -1814.79572105 2 1.808907830659e+03 -8.317619489115e+03 2.671026038458e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323889568 LenY= 11323528968 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= 35. Will process 36 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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. 10816 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 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= 760000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 4.25D-14 1.00D-09 XBig12= 2.64D+02 5.44D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 4.25D-14 1.00D-09 XBig12= 4.26D+01 1.31D+00. 105 vectors produced by pass 2 Test12= 4.25D-14 1.00D-09 XBig12= 5.73D-01 7.10D-02. 105 vectors produced by pass 3 Test12= 4.25D-14 1.00D-09 XBig12= 3.00D-03 5.17D-03. 105 vectors produced by pass 4 Test12= 4.25D-14 1.00D-09 XBig12= 9.00D-06 2.67D-04. 99 vectors produced by pass 5 Test12= 4.25D-14 1.00D-09 XBig12= 2.14D-08 1.19D-05. 56 vectors produced by pass 6 Test12= 4.25D-14 1.00D-09 XBig12= 3.50D-11 4.86D-07. 3 vectors produced by pass 7 Test12= 4.25D-14 1.00D-09 XBig12= 5.21D-14 1.71D-08. InvSVY: IOpt=1 It= 1 EMax= 8.97D-15 Solved reduced A of dimension 683 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 315.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 375.567 -3.478 302.628 -12.542 -8.420 268.705 382.520 -2.394 319.980 -19.223 -8.118 292.170 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26375.900S 2023-03-16T15:07:36.000 -101.56831 -101.56817 -19.18031 -19.10820 -14.39739 -14.37735 -14.34891 -10.31320 -10.26820 -10.25886 -10.25609 -10.25540 -10.25527 -10.24765 -10.21378 -10.20769 -10.20221 -10.18858 -10.18315 -10.18024 -10.17159 -10.17083 -9.48280 -9.48279 -7.24752 -7.24750 -7.23770 -7.23756 -7.23720 -7.23712 -1.10517 -1.09393 -1.03144 -0.96549 -0.92006 -0.88934 -0.86292 -0.83982 -0.81580 -0.80059 -0.76746 -0.75772 -0.75284 -0.71699 -0.68240 -0.64759 -0.63999 -0.63770 -0.60691 -0.57548 -0.56676 -0.54489 -0.53788 -0.51694 -0.50784 -0.50286 -0.49993 -0.48988 -0.47666 -0.46663 -0.45313 -0.45129 -0.44837 -0.44104 -0.43551 -0.42775 -0.41640 -0.41148 -0.39361 -0.39039 -0.37595 -0.36568 -0.36171 -0.35127 -0.34817 -0.33858 -0.33734 -0.33386 -0.32908 -0.32679 -0.30447 -0.30232 -0.29261 -0.29179 -0.27532 -0.24659 -0.23890 -0.04757 -0.03074 -0.01422 -0.00468 -0.00196 0.00320 0.01052 0.01687 0.01756 0.01943 0.02397 0.03006 0.03421 0.03707 0.03885 0.04279 0.04810 0.05227 0.05410 0.05604 0.05813 0.06659 0.07008 0.07381 0.07830 0.08076 0.08499 0.08546 0.08976 0.09480 0.10044 0.10323 0.10569 0.10736 0.10979 0.11065 0.11346 0.11813 0.11972 0.12238 0.12422 0.13251 0.13633 0.13968 0.14344 0.14653 0.14796 0.14997 0.15208 0.15799 0.16282 0.16418 0.16770 0.17245 0.17322 0.17947 0.18031 0.18205 0.18469 0.18976 0.19123 0.19322 0.19553 0.20023 0.20323 0.20396 0.20793 0.20837 0.21349 0.21560 0.21711 0.22211 0.22327 0.22520 0.22809 0.23371 0.23669 0.23818 0.23989 0.24653 0.24724 0.25128 0.25498 0.25905 0.26020 0.26356 0.26759 0.27066 0.27216 0.27639 0.27847 0.27962 0.28469 0.28916 0.29324 0.29642 0.29886 0.30227 0.30637 0.30899 0.31220 0.31511 0.32040 0.32769 0.33483 0.33617 0.34109 0.34145 0.34350 0.35086 0.35640 0.36243 0.36445 0.37500 0.37929 0.38028 0.38397 0.38812 0.39164 0.40360 0.41946 0.42310 0.42436 0.43343 0.43653 0.44382 0.45106 0.45823 0.46456 0.46733 0.46938 0.48067 0.48472 0.48818 0.50493 0.50559 0.52083 0.52990 0.53651 0.54403 0.55012 0.55800 0.56307 0.57492 0.57754 0.58135 0.59095 0.59199 0.59437 0.59975 0.60310 0.61336 0.61744 0.62049 0.62887 0.63717 0.64037 0.65004 0.65300 0.65987 0.66906 0.67600 0.68257 0.68665 0.68869 0.69171 0.69982 0.70492 0.71037 0.71448 0.71946 0.72418 0.73307 0.73553 0.74206 0.74433 0.74706 0.75779 0.76119 0.77388 0.77609 0.78445 0.79646 0.80021 0.80461 0.80992 0.82926 0.83489 0.83991 0.85072 0.85306 0.85742 0.86129 0.87252 0.87655 0.88466 0.89017 0.89930 0.90703 0.91344 0.92608 0.93528 0.94379 0.94716 0.95724 0.96152 0.96740 0.97454 0.97638 0.97836 0.99634 1.00643 1.01434 1.01620 1.02307 1.03778 1.04686 1.05088 1.05518 1.07099 1.07581 1.08852 1.10434 1.11910 1.12065 1.12409 1.13393 1.14973 1.15411 1.15909 1.18637 1.18784 1.20285 1.20432 1.20885 1.21890 1.23444 1.24083 1.24135 1.25769 1.26930 1.27798 1.28591 1.29390 1.30042 1.31720 1.32409 1.33350 1.33573 1.35142 1.35824 1.38592 1.39751 1.40671 1.43423 1.44184 1.45204 1.47044 1.47154 1.47994 1.48683 1.49874 1.52200 1.53435 1.54394 1.56072 1.56370 1.56502 1.57769 1.58496 1.59614 1.59880 1.60588 1.61545 1.61790 1.62958 1.63139 1.64640 1.64715 1.66395 1.66816 1.67188 1.68034 1.68466 1.69469 1.71483 1.72620 1.73950 1.74779 1.75608 1.76558 1.77050 1.77860 1.78863 1.79943 1.80079 1.80478 1.82802 1.83538 1.84054 1.86009 1.87300 1.88113 1.89439 1.90279 1.92898 1.93364 1.94784 1.96802 1.97560 1.98880 1.99294 2.01607 2.01707 2.03375 2.03910 2.04470 2.05331 2.07231 2.08385 2.09716 2.11694 2.12909 2.16410 2.17306 2.18479 2.20110 2.21025 2.22046 2.23386 2.25102 2.25552 2.26907 2.27151 2.27899 2.29482 2.30141 2.32064 2.33541 2.36791 2.39006 2.40668 2.41311 2.42692 2.44338 2.45434 2.46329 2.48736 2.50262 2.51173 2.52524 2.52996 2.54711 2.55061 2.57616 2.58819 2.59553 2.60114 2.60987 2.61712 2.62603 2.63712 2.64893 2.66076 2.66780 2.68367 2.68878 2.70244 2.71300 2.72886 2.73284 2.74170 2.75540 2.75842 2.76800 2.77931 2.78771 2.79091 2.80578 2.82035 2.82271 2.83562 2.85255 2.85634 2.86442 2.88797 2.89207 2.89583 2.90939 2.91787 2.93884 2.94813 2.96441 2.97356 2.98826 3.00176 3.00703 3.01659 3.04545 3.05084 3.06063 3.08861 3.09066 3.14025 3.14365 3.15888 3.18492 3.20212 3.21739 3.24193 3.27257 3.32076 3.32222 3.34479 3.36314 3.39786 3.41556 3.42600 3.45825 3.51479 3.52592 3.53691 3.55896 3.62498 3.65620 3.73909 3.75523 3.79788 3.79963 3.82587 3.84826 3.85605 3.88151 3.92033 3.92763 3.99191 3.99983 4.02373 4.03568 4.08662 4.13951 4.14332 4.16398 4.21773 4.23146 4.23844 4.33161 4.63682 4.78228 4.83577 4.97122 5.05018 5.09206 5.10383 5.25900 5.37438 5.49795 5.78033 5.81401 9.78541 9.81971 23.50196 23.55583 23.83592 23.86616 23.87774 23.88177 23.89431 23.90609 23.91392 23.95194 23.96604 23.99340 24.06630 24.12955 25.12022 25.83912 25.89153 26.14769 26.33862 26.62970 26.69440 35.49759 35.54744 35.67858 49.95591 50.04509 215.77876 215.81981 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 Cl Cl O 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 0.319852 0.312004 -0.544967 -0.049590 -0.063266 0.423950 -0.171660 -0.442283 -0.299475 -0.130496 -0.523540 0.183667 0.418340 -0.963059 0.452423 0.271518 -2.187553 0.039664 0.850158 -0.575871 1.273320 -1.193327 0.180566 0.183873 0.174116 0.174020 0.197767 0.206465 0.207473 0.194480 0.198337 0.205703 0.231250 0.234171 0.211967 -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 22 Cl Cl O O N N N C C C C C C C C C C C C C C C 0.319852 0.312004 -0.544967 -0.049590 -0.063266 0.423950 -0.171660 -0.077844 0.048661 0.273736 -0.121587 0.183667 0.418340 -0.963059 0.650760 0.271518 -2.187553 0.245368 0.850158 -0.110450 1.273320 -0.981360 0.00000 -2.59705078e+00 2.03803684e+00 -1.47548904e+00 3.75567392e+02 -3.47756892e+00 3.02627565e+02 -1.25420727e+01 -8.42030153e+00 2.68705404e+02 -4.3198 0.0008 0.0018 0.0021 4.0653 7.6947 19.5479 28.5546 32.8343 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.4679 27.5937 32.5957 53.6299 55.6368 94.6612 102.0774 132.7228 165.2337 167.2749 187.6308 200.7321 227.2174 234.4555 244.1028 268.0536 287.4519 311.9069 322.2990 359.2495 369.1279 391.9874 437.8843 449.4054 466.5048 483.4260 505.8438 552.3233 597.0595 630.2313 642.9162 663.1827 679.3165 684.5946 699.3686 716.8563 723.9935 737.6415 749.8480 771.7665 805.1190 838.1584 868.2732 876.2212 897.7454 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Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H13Cl2N3O2)] 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 0 325.08539999999977 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oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/water #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 azafenidin CONF4 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 600 A 578 A 578 930 600 87 87 2022.9158743429 35 35 35 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 -0.0377122727 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.411208 0.000000 3.476742 6.826408 0.000000 5.915670 2.907867 6.081123 0.000000 4.258804 8.040564 2.351814 6.853317 0.000000 3.040164 5.940737 2.352150 4.861525 2.156733 0.000000 3.870930 6.777414 3.498925 5.476915 2.217323 1.396078 0.000000 6.447459 10.474025 4.440516 9.098140 2.451920 4.547817 4.136141 0.000000 6.301733 10.401724 5.090498 9.091729 2.803647 4.531922 3.725862 1.533385 0.000000 5.246739 9.360200 2.994678 8.218964 1.469616 3.587000 3.626919 1.527429 2.525941 0.000000 5.745929 9.277315 4.802146 7.817959 2.499947 3.596559 2.500187 2.519815 1.537280 3.023417 0.000000 4.474002 7.955614 3.439163 6.621180 1.374569 2.130353 1.302910 2.846616 2.489339 2.536179 1.491549 0.000000 3.353750 6.839233 1.235903 5.848307 1.379943 1.371611 2.298378 3.774482 4.155928 2.527969 3.656617 2.235595 0.000000 2.744501 4.525302 2.985609 3.698697 3.541424 1.415544 2.454034 5.957635 5.916176 4.926164 4.894166 3.482868 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6.620087 5.137864 5.732509 8.550286 8.837131 7.789310 7.664052 6.565737 5.772823 4.470838 3.185884 5.402358 3.064501 5.339295 4.316453 1.460339 0.000000 7.471617 5.900233 5.802749 3.483218 6.653065 5.461220 6.154066 8.442535 8.930427 7.657997 7.898437 6.800294 5.824463 4.975349 3.869799 5.933472 3.938609 5.983502 5.095912 2.662916 1.202587 0.000000 7.048944 10.607331 4.733049 8.960286 2.822330 4.762841 4.321222 1.095144 2.160222 2.156910 2.730654 3.108006 4.064723 6.141742 6.729889 7.126951 8.117769 8.446476 8.868997 8.602011 8.155831 7.979037 0.000000 7.148709 11.409837 5.113913 10.120610 3.374064 5.516389 5.174783 1.091955 2.177330 2.135609 3.476944 3.886636 4.621166 6.912961 7.761918 7.638116 9.125676 9.013405 9.665330 9.948683 9.535599 9.360604 1.764176 0.000000 7.342700 11.352623 6.146641 9.929975 3.848320 5.526213 4.599816 2.170249 1.091542 3.473456 2.158234 3.421575 5.209865 6.895834 7.641535 7.703056 9.001678 9.051846 9.618216 9.695776 9.596303 9.686828 2.519606 2.491814 0.000000 5.902613 10.410932 5.154639 9.392838 3.052036 4.672902 3.955324 2.163633 1.095449 2.745428 2.168777 2.834313 4.283074 6.000194 6.995582 6.554124 8.300644 7.925862 8.689828 9.411087 9.371468 9.514862 3.065175 2.529807 1.763170 0.000000 5.689033 9.475641 2.826909 8.261965 2.083963 3.967957 4.262770 2.181623 3.473111 1.090311 3.909882 3.309685 2.737705 5.196051 5.991291 5.923675 7.272979 7.207221 7.785563 8.179303 7.589378 7.295814 2.427410 2.572386 4.317282 3.795742 0.000000 4.953728 9.546101 3.169558 8.720695 2.084715 3.969289 4.102269 2.171144 2.889735 1.093184 3.590900 3.105685 2.885306 5.222439 6.312311 5.658288 7.565457 7.016282 7.846833 8.852744 8.509722 8.415105 3.059610 2.409643 3.838917 2.680846 1.769690 0.000000 6.543611 9.572423 5.268042 7.807506 3.046346 4.038956 2.938640 2.835547 2.164896 3.533755 1.095702 2.106475 4.146366 5.280405 5.700122 6.360668 7.045444 7.591927 7.876346 7.425298 7.391300 7.583748 2.605684 3.798843 2.433186 3.064253 4.219568 4.310123 0.000000 5.819952 9.307286 5.506126 7.972451 3.320497 3.984898 2.708374 3.480139 2.194292 3.955921 1.091342 2.118526 4.313904 5.129282 5.800272 5.924200 7.056111 7.158960 7.641232 7.860999 8.082552 8.458122 3.772912 4.335092 2.569658 2.474563 4.908951 4.347053 1.762184 0.000000 4.869885 4.896970 4.116772 2.739024 4.314563 2.599833 3.063076 6.419449 6.456448 5.674331 5.217790 4.043947 3.559695 2.125499 1.080349 3.379150 2.162057 3.868007 3.396131 2.578943 2.712590 3.342756 6.235951 7.461449 7.275601 6.871853 5.775727 6.312708 5.158431 5.539145 0.000000 2.854708 2.838203 5.234204 4.501914 6.465753 4.595357 5.530553 8.865547 8.748232 7.649510 7.883767 6.533557 5.290329 3.396867 3.869644 2.151375 3.411695 1.081399 2.143071 5.802284 6.307789 6.932253 9.259623 9.680193 9.765070 8.514325 7.903802 7.561304 8.463871 7.894414 4.949403 0.000000 7.763819 4.639053 7.454625 2.012020 7.948166 6.185289 6.550635 9.938828 9.948732 9.265757 8.598168 7.601843 7.136283 5.290353 3.903780 6.021376 3.262260 5.639867 4.366672 1.090179 2.102480 3.205093 9.596348 10.985699 10.656181 10.427261 9.245612 9.936839 8.337215 8.774090 3.646666 6.507962 0.000000 6.689724 4.904025 6.294284 2.092073 6.417689 4.732168 4.900415 8.333206 8.248106 7.764959 6.864131 5.937851 5.764110 4.059718 2.725915 5.037704 2.679704 5.025704 4.021532 1.093676 2.116337 3.224230 8.009877 9.401246 8.928748 8.743715 7.855470 8.463369 6.600351 7.021677 2.209615 6.026164 1.766835 0.000000 7.975435 6.722486 5.903828 4.487486 6.857947 5.937712 6.686079 8.486385 9.142589 7.695364 8.245779 7.169688 6.069855 5.601859 4.654268 6.553381 4.832917 6.684361 5.906885 3.729745 2.269413 1.066829 7.968939 9.329977 9.886458 9.761977 7.192271 8.471325 7.902118 8.911844 4.118792 7.602560 4.229799 4.249717 0.000000 C15H13Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2485,-3.0346,.2311;4.8507,-1.2737,-.191;-1.5065,-.4183,2.1443;3.6463,1.3472,-.5596;-3.0303,.1823,.4566;-.9732,-.1036,-.1249;-1.6655,.2307,-1.2902;-5.3874,.8554,.4024;-5.3808,.3874,-1.0578;-4.2919,.1624,1.2102;-4.0617,.7855,-1.7393;-2.8968,.3909,-.8954;-1.7949,-.1524,.9723;.4114,-.3971,-.1437;1.319,.6422,-.3411;.8738,-1.7023,.0281;2.6905,.3967,-.3667;2.2395,-1.965,.0193;3.1331,-.9234,-.1756;3.2508,2.728,-.7045;2.7992,3.318,.5526;2.4333,3.8056,1.5892;-5.2385,1.9398,.4376;-6.3467,.6394,.8772;-6.2151,.8317,-1.6037;-5.5049,-.7003,-1.0967;-4.1216,.655,2.1679;-4.5532,-.8814,1.403;-4.0323,1.8729,-1.8711;-3.9585,.3347,-2.7279;.9248,1.6406,-.4629;2.6045,-2.9741,.1532;4.1529,3.2307,-1.0537;2.4874,2.8249,-1.4817;2.1057,4.2373,2.5082; 0.4012403 0.1398949 0.1168916 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= 578 RedAO= T EigKep= 1.12D-06 NBF= 578 NBsUse= 576 1.00D-06 EigRej= 6.52D-07 NBFU= 576 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 591 591 591 591 591 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1814.79572105383 -1814.79572105384 -0.000000000009 -1814.79572105 2 1.808907830678e+03 -8.317619489334e+03 2.671026038658e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323889568 LenY= 11323528968 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. PT486.900S 2023-03-16T15:08:45.000 -101.56831 -101.56817 -19.18031 -19.10820 -14.39739 -14.37735 -14.34891 -10.31320 -10.26820 -10.25886 -10.25609 -10.25540 -10.25527 -10.24765 -10.21378 -10.20769 -10.20221 -10.18858 -10.18315 -10.18024 -10.17159 -10.17083 -9.48280 -9.48279 -7.24752 -7.24750 -7.23770 -7.23756 -7.23720 -7.23712 -1.10517 -1.09393 -1.03144 -0.96549 -0.92006 -0.88934 -0.86292 -0.83982 -0.81580 -0.80059 -0.76746 -0.75772 -0.75284 -0.71699 -0.68240 -0.64759 -0.63999 -0.63770 -0.60691 -0.57548 -0.56676 -0.54489 -0.53788 -0.51694 -0.50784 -0.50286 -0.49993 -0.48988 -0.47666 -0.46663 -0.45313 -0.45129 -0.44837 -0.44104 -0.43551 -0.42775 -0.41640 -0.41148 -0.39361 -0.39039 -0.37595 -0.36568 -0.36171 -0.35127 -0.34817 -0.33858 -0.33734 -0.33386 -0.32908 -0.32679 -0.30447 -0.30232 -0.29261 -0.29179 -0.27532 -0.24659 -0.23890 -0.04757 -0.03074 -0.01422 -0.00468 -0.00196 0.00320 0.01052 0.01687 0.01756 0.01943 0.02397 0.03006 0.03421 0.03707 0.03885 0.04279 0.04810 0.05227 0.05410 0.05604 0.05813 0.06659 0.07008 0.07381 0.07830 0.08076 0.08499 0.08546 0.08976 0.09480 0.10044 0.10323 0.10569 0.10736 0.10979 0.11065 0.11346 0.11813 0.11972 0.12238 0.12422 0.13251 0.13633 0.13968 0.14344 0.14653 0.14796 0.14997 0.15208 0.15799 0.16282 0.16418 0.16770 0.17245 0.17322 0.17947 0.18031 0.18205 0.18469 0.18976 0.19123 0.19322 0.19553 0.20023 0.20323 0.20396 0.20793 0.20837 0.21349 0.21560 0.21711 0.22211 0.22327 0.22520 0.22809 0.23371 0.23669 0.23818 0.23989 0.24653 0.24724 0.25128 0.25498 0.25905 0.26020 0.26356 0.26759 0.27066 0.27216 0.27639 0.27847 0.27962 0.28469 0.28916 0.29324 0.29642 0.29886 0.30227 0.30637 0.30899 0.31220 0.31511 0.32040 0.32769 0.33483 0.33617 0.34109 0.34145 0.34350 0.35086 0.35640 0.36243 0.36445 0.37500 0.37929 0.38028 0.38397 0.38812 0.39164 0.40360 0.41946 0.42310 0.42436 0.43343 0.43653 0.44382 0.45106 0.45823 0.46456 0.46733 0.46938 0.48067 0.48472 0.48818 0.50493 0.50559 0.52083 0.52990 0.53651 0.54403 0.55012 0.55800 0.56307 0.57492 0.57754 0.58135 0.59095 0.59199 0.59437 0.59975 0.60310 0.61336 0.61744 0.62049 0.62887 0.63717 0.64037 0.65004 0.65300 0.65987 0.66906 0.67600 0.68257 0.68665 0.68869 0.69171 0.69982 0.70492 0.71037 0.71448 0.71946 0.72418 0.73307 0.73553 0.74206 0.74433 0.74706 0.75779 0.76119 0.77388 0.77609 0.78445 0.79646 0.80021 0.80461 0.80992 0.82926 0.83489 0.83991 0.85072 0.85306 0.85742 0.86129 0.87252 0.87655 0.88466 0.89017 0.89930 0.90703 0.91344 0.92608 0.93528 0.94379 0.94716 0.95724 0.96152 0.96740 0.97454 0.97638 0.97836 0.99634 1.00643 1.01434 1.01620 1.02307 1.03778 1.04686 1.05088 1.05518 1.07099 1.07581 1.08852 1.10434 1.11910 1.12065 1.12409 1.13393 1.14973 1.15411 1.15909 1.18637 1.18784 1.20285 1.20432 1.20885 1.21890 1.23444 1.24083 1.24135 1.25769 1.26930 1.27798 1.28591 1.29390 1.30042 1.31720 1.32409 1.33350 1.33573 1.35142 1.35824 1.38592 1.39751 1.40671 1.43423 1.44184 1.45204 1.47044 1.47154 1.47994 1.48683 1.49874 1.52200 1.53435 1.54394 1.56072 1.56370 1.56502 1.57769 1.58496 1.59614 1.59880 1.60588 1.61545 1.61790 1.62958 1.63139 1.64640 1.64715 1.66395 1.66816 1.67188 1.68034 1.68466 1.69469 1.71483 1.72620 1.73950 1.74779 1.75608 1.76558 1.77050 1.77860 1.78863 1.79943 1.80079 1.80478 1.82802 1.83538 1.84054 1.86009 1.87300 1.88113 1.89439 1.90279 1.92898 1.93364 1.94784 1.96802 1.97560 1.98880 1.99294 2.01607 2.01707 2.03375 2.03910 2.04470 2.05331 2.07231 2.08385 2.09716 2.11694 2.12909 2.16410 2.17306 2.18479 2.20110 2.21025 2.22046 2.23386 2.25102 2.25552 2.26907 2.27151 2.27899 2.29482 2.30141 2.32064 2.33541 2.36791 2.39006 2.40668 2.41311 2.42692 2.44338 2.45434 2.46329 2.48736 2.50262 2.51173 2.52524 2.52996 2.54711 2.55061 2.57616 2.58819 2.59553 2.60114 2.60987 2.61712 2.62603 2.63712 2.64893 2.66076 2.66780 2.68367 2.68878 2.70244 2.71300 2.72886 2.73284 2.74170 2.75540 2.75842 2.76800 2.77931 2.78771 2.79091 2.80578 2.82035 2.82271 2.83562 2.85255 2.85634 2.86442 2.88797 2.89207 2.89583 2.90939 2.91787 2.93884 2.94813 2.96441 2.97356 2.98826 3.00176 3.00703 3.01659 3.04545 3.05084 3.06063 3.08861 3.09066 3.14025 3.14365 3.15888 3.18492 3.20212 3.21739 3.24193 3.27257 3.32076 3.32222 3.34479 3.36314 3.39786 3.41556 3.42600 3.45825 3.51479 3.52592 3.53691 3.55896 3.62498 3.65620 3.73909 3.75523 3.79788 3.79963 3.82587 3.84826 3.85605 3.88151 3.92033 3.92763 3.99191 3.99983 4.02373 4.03568 4.08662 4.13951 4.14332 4.16398 4.21773 4.23146 4.23844 4.33161 4.63682 4.78228 4.83577 4.97122 5.05018 5.09206 5.10383 5.25900 5.37438 5.49795 5.78033 5.81401 9.78541 9.81971 23.50196 23.55583 23.83592 23.86616 23.87774 23.88177 23.89431 23.90609 23.91392 23.95194 23.96604 23.99340 24.06630 24.12955 25.12022 25.83912 25.89153 26.14769 26.33862 26.62970 26.69440 35.49759 35.54744 35.67858 49.95591 50.04509 215.77876 215.81981 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 Cl Cl O 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 0.319852 0.312004 -0.544967 -0.049590 -0.063266 0.423950 -0.171660 -0.442283 -0.299475 -0.130496 -0.523540 0.183668 0.418340 -0.963059 0.452423 0.271518 -2.187553 0.039664 0.850158 -0.575871 1.273320 -1.193327 0.180566 0.183873 0.174116 0.174020 0.197767 0.206465 0.207473 0.194480 0.198337 0.205703 0.231250 0.234171 0.211967 -0.00000 -6.6010 5.1802 -3.7503 9.1909 -109.5138 -129.1642 -149.5700 -1.2738 2.0833 1.1040 19.9022 0.2518 -20.1540 -1.2738 2.0833 1.1040 -265.7358 19.0282 -14.9705 22.8468 32.0656 -21.6300 6.9720 31.2476 6.1089 -11.0323 -7835.2327 -2539.3874 -917.3101 -71.8960 -56.6853 19.9593 35.5698 44.0584 56.4139 -1754.9907 -1521.4800 -492.2651 -85.9497 -20.0841 23.2696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-03-16T00:00:00.000 0 Wavefunction azafenidinCONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1814.7957211 RMSD=1.458e-10 Dipole=2.5931794,-2.1906733,-1.245675 Quadrupole=14.7813729,-0.2104961,-14.5708768,-1.1088408,-1.6126515,-2.5431947 PG=C01 [X(C15H13Cl2N3O2)] 0 0.3505380781 2.9369308855 -0.1872626375 0 -4.7466245958 1.1294628741 -0.3693665234 0 1.6271040587 0.5627537822 2.008505531 0 -3.5377120043 -1.5142772341 -0.4390795394 0 3.1420600504 -0.2267825905 0.3921613522 0 1.080681068 -0.014198323 -0.2053502284 0 1.766641451 -0.4801451413 -1.3284642016 0 5.500501887 -0.8972896732 0.4012584769 0 5.4837012155 -0.6019007524 -1.1033120633 0 4.4081667081 -0.1172660001 1.1302348759 0 4.1613772596 -1.0789047812 -1.7255301498 0 3.0007321321 -0.5912329165 -0.925656196 0 1.9089548122 0.163151693 0.8734572094 0 -0.3048217658 0.27254527 -0.2492150942 0 -1.2108968527 -0.7842870534 -0.3187986455 0 -0.7695542508 1.5879804436 -0.2270509858 0 -2.5831973381 -0.5459771624 -0.3638713206 0 -2.1358943311 1.8453754915 -0.2574566175 0 -3.0280492339 0.7865512275 -0.3244522335 0 -3.1394923186 -2.901743568 -0.4253213449 0 -2.6785828734 -3.3410952184 0.8888786228 0 -2.3050759845 -3.7043967044 1.9727239019 0 5.3546617178 -1.9705560816 0.5630282679 0 6.4621507343 -0.6258765719 0.8416367329 0 6.3157576641 -1.1050471027 -1.5992858536 0 5.6046501257 0.4741799056 -1.2689302068 0 4.2451140154 -0.4956534234 2.1396974848 0 4.6679147594 0.9423878427 1.1989111484 0 4.1339924197 -2.1742551593 -1.7300182414 0 4.0509517158 -0.7461211691 -2.7590135106 0 -0.8148705597 -1.7894035914 -0.3264301834 0 -2.502725245 2.8624931871 -0.239293358 0 -4.0424382691 -3.4433144634 -0.7079528304 0 -2.3807007621 -3.086809155 -1.1909019313 0 -1.9706930826 -4.0258784257 2.9334325479 Gaussian 16 16-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H13Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3505,2.9369,-.1873;-4.7466,1.1295,-.3694;1.6271,.5628,2.0085;-3.5377,-1.5143,-.4391;3.1421,-.2268,.3922;1.0807,-.0142,-.2054;1.7666,-.4801,-1.3285;5.5005,-.8973,.4013;5.4837,-.6019,-1.1033;4.4082,-.1173,1.1302;4.1614,-1.0789,-1.7255;3.0007,-.5912,-.9257;1.909,.1632,.8735;-.3048,.2725,-.2492;-1.2109,-.7843,-.3188;-.7696,1.588,-.2271;-2.5832,-.546,-.3639;-2.1359,1.8454,-.2575;-3.028,.7866,-.3245;-3.1395,-2.9017,-.4253;-2.6786,-3.3411,.8889;-2.3051,-3.7044,1.9727;5.3547,-1.9706,.563;6.4622,-.6259,.8416;6.3158,-1.105,-1.5993;5.6047,.4742,-1.2689;4.2451,-.4957,2.1397;4.6679,.9424,1.1989;4.134,-2.1743,-1.73;4.051,-.7461,-2.759;-.8149,-1.7894,-.3264;-2.5027,2.8625,-.2393;-4.0424,-3.4433,-.708;-2.3807,-3.0868,-1.1909;-1.9707,-4.0259,2.9334; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/water #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 azafenidin CONF4 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 600 A 578 A 578 930 600 87 87 2022.9158743429 35 35 35 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 -0.0377122727 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.411208 0.000000 3.476742 6.826408 0.000000 5.915670 2.907867 6.081123 0.000000 4.258804 8.040564 2.351814 6.853317 0.000000 3.040164 5.940737 2.352150 4.861525 2.156733 0.000000 3.870930 6.777414 3.498925 5.476915 2.217323 1.396078 0.000000 6.447459 10.474025 4.440516 9.098140 2.451920 4.547817 4.136141 0.000000 6.301733 10.401724 5.090498 9.091729 2.803647 4.531922 3.725862 1.533385 0.000000 5.246739 9.360200 2.994678 8.218964 1.469616 3.587000 3.626919 1.527429 2.525941 0.000000 5.745929 9.277315 4.802146 7.817959 2.499947 3.596559 2.500187 2.519815 1.537280 3.023417 0.000000 4.474002 7.955614 3.439163 6.621180 1.374569 2.130353 1.302910 2.846616 2.489339 2.536179 1.491549 0.000000 3.353750 6.839233 1.235903 5.848307 1.379943 1.371611 2.298378 3.774482 4.155928 2.527969 3.656617 2.235595 0.000000 2.744501 4.525302 2.985609 3.698697 3.541424 1.415544 2.454034 5.957635 5.916176 4.926164 4.894166 3.482868 2.484586 0.000000 4.037678 4.020742 3.909618 2.441602 4.445729 2.420173 3.158744 6.750861 6.742875 5.841104 5.561207 4.259503 3.471684 1.393811 0.000000 1.753812 4.005943 3.434061 4.163131 4.356319 2.447615 3.452904 6.773843 6.683309 5.617729 5.802741 4.410451 3.227331 1.395291 2.414716 0.000000 4.557263 2.736338 4.958235 1.361749 5.783774 3.705661 4.455993 8.127425 8.100911 7.162075 6.901262 5.612301 4.713096 2.423658 1.393568 2.803889 0.000000 2.716389 2.709422 4.576009 3.644907 5.707245 3.715789 4.667429 8.140680 8.047538 6.971541 7.096639 5.724376 4.524339 2.413854 2.788281 1.390706 2.435153 0.000000 4.007219 1.753028 5.211836 2.359387 6.293698 4.187726 5.059804 8.723426 8.659349 7.630879 7.558492 6.213368 5.118361 2.772333 2.402001 2.398453 1.405375 1.386195 0.000000 6.806402 4.340119 6.375476 1.443548 6.876161 5.118219 5.545264 8.907894 8.950330 8.193914 7.636490 6.579601 6.047084 4.259399 2.866086 5.080703 2.421338 4.854949 3.691356 0.000000 7.053174 5.083883 5.918829 2.416369 6.620087 5.137864 5.732509 8.550286 8.837131 7.789310 7.664052 6.565737 5.772823 4.470838 3.185884 5.402358 3.064501 5.339295 4.316453 1.460339 0.000000 7.471617 5.900233 5.802749 3.483218 6.653065 5.461220 6.154066 8.442535 8.930427 7.657997 7.898437 6.800294 5.824463 4.975349 3.869799 5.933472 3.938609 5.983502 5.095912 2.662916 1.202587 0.000000 7.048944 10.607331 4.733049 8.960286 2.822330 4.762841 4.321222 1.095144 2.160222 2.156910 2.730654 3.108006 4.064723 6.141742 6.729889 7.126951 8.117769 8.446476 8.868997 8.602011 8.155831 7.979037 0.000000 7.148709 11.409837 5.113913 10.120610 3.374064 5.516389 5.174783 1.091955 2.177330 2.135609 3.476944 3.886636 4.621166 6.912961 7.761918 7.638116 9.125676 9.013405 9.665330 9.948683 9.535599 9.360604 1.764176 0.000000 7.342700 11.352623 6.146641 9.929975 3.848320 5.526213 4.599816 2.170249 1.091542 3.473456 2.158234 3.421575 5.209865 6.895834 7.641535 7.703056 9.001678 9.051846 9.618216 9.695776 9.596303 9.686828 2.519606 2.491814 0.000000 5.902613 10.410932 5.154639 9.392838 3.052036 4.672902 3.955324 2.163633 1.095449 2.745428 2.168777 2.834313 4.283074 6.000194 6.995582 6.554124 8.300644 7.925862 8.689828 9.411087 9.371468 9.514862 3.065175 2.529807 1.763170 0.000000 5.689033 9.475641 2.826909 8.261965 2.083963 3.967957 4.262770 2.181623 3.473111 1.090311 3.909882 3.309685 2.737705 5.196051 5.991291 5.923675 7.272979 7.207221 7.785563 8.179303 7.589378 7.295814 2.427410 2.572386 4.317282 3.795742 0.000000 4.953728 9.546101 3.169558 8.720695 2.084715 3.969289 4.102269 2.171144 2.889735 1.093184 3.590900 3.105685 2.885306 5.222439 6.312311 5.658288 7.565457 7.016282 7.846833 8.852744 8.509722 8.415105 3.059610 2.409643 3.838917 2.680846 1.769690 0.000000 6.543611 9.572423 5.268042 7.807506 3.046346 4.038956 2.938640 2.835547 2.164896 3.533755 1.095702 2.106475 4.146366 5.280405 5.700122 6.360668 7.045444 7.591927 7.876346 7.425298 7.391300 7.583748 2.605684 3.798843 2.433186 3.064253 4.219568 4.310123 0.000000 5.819952 9.307286 5.506126 7.972451 3.320497 3.984898 2.708374 3.480139 2.194292 3.955921 1.091342 2.118526 4.313904 5.129282 5.800272 5.924200 7.056111 7.158960 7.641232 7.860999 8.082552 8.458122 3.772912 4.335092 2.569658 2.474563 4.908951 4.347053 1.762184 0.000000 4.869885 4.896970 4.116772 2.739024 4.314563 2.599833 3.063076 6.419449 6.456448 5.674331 5.217790 4.043947 3.559695 2.125499 1.080349 3.379150 2.162057 3.868007 3.396131 2.578943 2.712590 3.342756 6.235951 7.461449 7.275601 6.871853 5.775727 6.312708 5.158431 5.539145 0.000000 2.854708 2.838203 5.234204 4.501914 6.465753 4.595357 5.530553 8.865547 8.748232 7.649510 7.883767 6.533557 5.290329 3.396867 3.869644 2.151375 3.411695 1.081399 2.143071 5.802284 6.307789 6.932253 9.259623 9.680193 9.765070 8.514325 7.903802 7.561304 8.463871 7.894414 4.949403 0.000000 7.763819 4.639053 7.454625 2.012020 7.948166 6.185289 6.550635 9.938828 9.948732 9.265757 8.598168 7.601843 7.136283 5.290353 3.903780 6.021376 3.262260 5.639867 4.366672 1.090179 2.102480 3.205093 9.596348 10.985699 10.656181 10.427261 9.245612 9.936839 8.337215 8.774090 3.646666 6.507962 0.000000 6.689724 4.904025 6.294284 2.092073 6.417689 4.732168 4.900415 8.333206 8.248106 7.764959 6.864131 5.937851 5.764110 4.059718 2.725915 5.037704 2.679704 5.025704 4.021532 1.093676 2.116337 3.224230 8.009877 9.401246 8.928748 8.743715 7.855470 8.463369 6.600351 7.021677 2.209615 6.026164 1.766835 0.000000 7.975435 6.722486 5.903828 4.487486 6.857947 5.937712 6.686079 8.486385 9.142589 7.695364 8.245779 7.169688 6.069855 5.601859 4.654268 6.553381 4.832917 6.684361 5.906885 3.729745 2.269413 1.066829 7.968939 9.329977 9.886458 9.761977 7.192271 8.471325 7.902118 8.911844 4.118792 7.602560 4.229799 4.249717 0.000000 C15H13Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2485,-3.0346,.2311;4.8507,-1.2737,-.191;-1.5065,-.4183,2.1443;3.6463,1.3472,-.5596;-3.0303,.1823,.4566;-.9732,-.1036,-.1249;-1.6655,.2307,-1.2902;-5.3874,.8554,.4024;-5.3808,.3874,-1.0578;-4.2919,.1624,1.2102;-4.0617,.7855,-1.7393;-2.8968,.3909,-.8954;-1.7949,-.1524,.9723;.4114,-.3971,-.1437;1.319,.6422,-.3411;.8738,-1.7023,.0281;2.6905,.3967,-.3667;2.2395,-1.965,.0193;3.1331,-.9234,-.1756;3.2508,2.728,-.7045;2.7992,3.318,.5526;2.4333,3.8056,1.5892;-5.2385,1.9398,.4376;-6.3467,.6394,.8772;-6.2151,.8317,-1.6037;-5.5049,-.7003,-1.0967;-4.1216,.655,2.1679;-4.5532,-.8814,1.403;-4.0323,1.8729,-1.8711;-3.9585,.3347,-2.7279;.9248,1.6406,-.4629;2.6045,-2.9741,.1532;4.1529,3.2307,-1.0537;2.4874,2.8249,-1.4817;2.1057,4.2373,2.5082; 0.4012403 0.1398949 0.1168916 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= 578 RedAO= T EigKep= 1.12D-06 NBF= 578 NBsUse= 576 1.00D-06 EigRej= 6.52D-07 NBFU= 576 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 591 591 591 591 591 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1814.79572105383 -1814.79572105 1 1.808907830689e+03 -8.317619489280e+03 2.671026038592e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323889568 LenY= 11323528968 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 4.4313 279.79 0.0460 0.000 86 88 -0.12413 87 88 0.68939 -1814.63287421 2 Singlet-A 4.6564 266.27 0.0455 0.000 85 89 0.20315 86 88 0.59759 87 88 0.10605 87 89 -0.27638 3 Singlet-A 4.9892 248.51 0.0837 0.000 86 88 0.24235 86 89 -0.19565 87 89 0.62442 4 Singlet-A 5.2975 234.04 0.0080 0.000 86 89 0.20035 86 90 0.46908 87 90 0.45129 5 Singlet-A 5.3687 230.94 0.1193 0.000 85 88 -0.32332 86 88 0.13529 86 89 0.54914 86 90 -0.15690 87 89 0.12296 87 90 -0.15972 6 Singlet-A 5.5395 223.82 0.0034 0.000 86 90 0.47890 87 90 -0.47001 87 91 0.17307 7 Singlet-A 5.7085 217.19 0.0007 0.000 85 88 -0.12940 86 91 0.35773 86 92 -0.12061 87 90 0.14095 87 91 0.51878 87 92 0.13580 8 Singlet-A 5.7514 215.57 0.0899 0.000 85 88 0.10553 86 91 -0.36578 87 91 0.10653 87 92 0.51383 87 93 0.21686 9 Singlet-A 5.8597 211.59 0.0909 0.000 83 88 0.39440 84 88 0.52003 85 88 -0.17768 86 89 -0.11863 10 Singlet-A 5.9104 209.77 0.0040 0.000 86 91 0.41841 87 90 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0.03885 0.04279 0.04810 0.05227 0.05410 0.05604 0.05813 0.06659 0.07008 0.07381 0.07830 0.08076 0.08499 0.08546 0.08976 0.09480 0.10044 0.10323 0.10569 0.10736 0.10979 0.11065 0.11346 0.11813 0.11972 0.12238 0.12422 0.13251 0.13633 0.13968 0.14344 0.14653 0.14796 0.14997 0.15208 0.15799 0.16282 0.16418 0.16770 0.17245 0.17322 0.17947 0.18031 0.18205 0.18469 0.18976 0.19123 0.19322 0.19553 0.20023 0.20323 0.20396 0.20793 0.20837 0.21349 0.21560 0.21711 0.22211 0.22327 0.22520 0.22809 0.23371 0.23669 0.23818 0.23989 0.24653 0.24724 0.25128 0.25498 0.25905 0.26020 0.26356 0.26759 0.27066 0.27216 0.27639 0.27847 0.27962 0.28469 0.28916 0.29324 0.29642 0.29886 0.30227 0.30637 0.30899 0.31220 0.31511 0.32040 0.32769 0.33483 0.33617 0.34109 0.34145 0.34350 0.35086 0.35640 0.36243 0.36445 0.37500 0.37929 0.38028 0.38397 0.38812 0.39164 0.40360 0.41946 0.42310 0.42436 0.43343 0.43653 0.44382 0.45106 0.45823 0.46456 0.46733 0.46938 0.48067 0.48472 0.48818 0.50493 0.50559 0.52083 0.52990 0.53651 0.54403 0.55012 0.55800 0.56307 0.57492 0.57754 0.58135 0.59095 0.59199 0.59437 0.59975 0.60310 0.61336 0.61744 0.62049 0.62887 0.63717 0.64037 0.65004 0.65300 0.65987 0.66906 0.67600 0.68257 0.68665 0.68869 0.69171 0.69982 0.70492 0.71037 0.71448 0.71946 0.72418 0.73307 0.73553 0.74206 0.74433 0.74706 0.75779 0.76119 0.77388 0.77609 0.78445 0.79646 0.80021 0.80461 0.80992 0.82926 0.83489 0.83991 0.85072 0.85306 0.85742 0.86129 0.87252 0.87655 0.88466 0.89017 0.89930 0.90703 0.91344 0.92608 0.93528 0.94379 0.94716 0.95724 0.96152 0.96740 0.97454 0.97638 0.97836 0.99634 1.00643 1.01434 1.01620 1.02307 1.03778 1.04686 1.05088 1.05518 1.07099 1.07581 1.08852 1.10434 1.11910 1.12065 1.12409 1.13393 1.14973 1.15411 1.15909 1.18637 1.18784 1.20285 1.20432 1.20885 1.21890 1.23444 1.24083 1.24135 1.25769 1.26930 1.27798 1.28591 1.29390 1.30042 1.31720 1.32409 1.33350 1.33573 1.35142 1.35824 1.38592 1.39751 1.40671 1.43423 1.44184 1.45204 1.47044 1.47154 1.47994 1.48683 1.49874 1.52200 1.53435 1.54394 1.56072 1.56370 1.56502 1.57769 1.58496 1.59614 1.59880 1.60588 1.61545 1.61790 1.62958 1.63139 1.64640 1.64715 1.66395 1.66816 1.67188 1.68034 1.68466 1.69469 1.71483 1.72620 1.73950 1.74779 1.75608 1.76558 1.77050 1.77860 1.78863 1.79943 1.80079 1.80478 1.82802 1.83538 1.84054 1.86009 1.87300 1.88113 1.89439 1.90279 1.92898 1.93364 1.94784 1.96802 1.97560 1.98880 1.99294 2.01607 2.01707 2.03375 2.03910 2.04470 2.05331 2.07231 2.08385 2.09716 2.11694 2.12909 2.16410 2.17306 2.18479 2.20110 2.21025 2.22046 2.23386 2.25102 2.25552 2.26907 2.27151 2.27899 2.29482 2.30141 2.32064 2.33541 2.36791 2.39006 2.40668 2.41311 2.42692 2.44338 2.45434 2.46329 2.48736 2.50262 2.51173 2.52524 2.52996 2.54711 2.55061 2.57616 2.58819 2.59553 2.60114 2.60987 2.61712 2.62603 2.63712 2.64893 2.66076 2.66780 2.68367 2.68878 2.70244 2.71300 2.72886 2.73284 2.74170 2.75540 2.75842 2.76800 2.77931 2.78771 2.79091 2.80578 2.82035 2.82271 2.83562 2.85255 2.85634 2.86442 2.88797 2.89207 2.89583 2.90939 2.91787 2.93884 2.94813 2.96441 2.97356 2.98826 3.00176 3.00703 3.01659 3.04545 3.05084 3.06063 3.08861 3.09066 3.14025 3.14365 3.15888 3.18492 3.20212 3.21739 3.24193 3.27257 3.32076 3.32222 3.34479 3.36314 3.39786 3.41556 3.42600 3.45825 3.51479 3.52592 3.53691 3.55896 3.62498 3.65620 3.73909 3.75523 3.79788 3.79963 3.82587 3.84826 3.85605 3.88151 3.92033 3.92763 3.99191 3.99983 4.02373 4.03568 4.08662 4.13951 4.14332 4.16398 4.21773 4.23146 4.23844 4.33161 4.63682 4.78228 4.83577 4.97122 5.05018 5.09206 5.10383 5.25900 5.37438 5.49795 5.78033 5.81401 9.78541 9.81971 23.50196 23.55583 23.83592 23.86616 23.87774 23.88177 23.89431 23.90609 23.91392 23.95194 23.96604 23.99340 24.06630 24.12955 25.12022 25.83912 25.89153 26.14769 26.33862 26.62970 26.69440 35.49759 35.54744 35.67858 49.95591 50.04509 215.77876 215.81981 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 Cl Cl O 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 0.319852 0.312004 -0.544967 -0.049590 -0.063266 0.423950 -0.171660 -0.442283 -0.299475 -0.130496 -0.523540 0.183668 0.418340 -0.963059 0.452423 0.271518 -2.187553 0.039664 0.850158 -0.575871 1.273320 -1.193327 0.180566 0.183873 0.174116 0.174020 0.197767 0.206465 0.207473 0.194480 0.198337 0.205703 0.231250 0.234171 0.211967 0.00000 -6.6010 5.1802 -3.7503 9.1909 -109.5138 -129.1642 -149.5700 -1.2738 2.0833 1.1040 19.9022 0.2518 -20.1540 -1.2738 2.0833 1.1040 -265.7358 19.0282 -14.9705 22.8468 32.0656 -21.6300 6.9720 31.2476 6.1089 -11.0323 -7835.2327 -2539.3874 -917.3101 -71.8960 -56.6853 19.9593 35.5698 44.0584 56.4139 -1754.9907 -1521.4800 -492.2651 -85.9497 -20.0841 23.2696 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-03-16T00:00:00.000 0 Electronic spectrum azafenidin CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1814.7957211 RMSD=7.155e-09 PG=C01 [X(C15H13Cl2N3O2)] 0 0.3505380781 2.9369308855 -0.1872626375 0 -4.7466245958 1.1294628741 -0.3693665234 0 1.6271040587 0.5627537822 2.008505531 0 -3.5377120043 -1.5142772341 -0.4390795394 0 3.1420600504 -0.2267825905 0.3921613522 0 1.080681068 -0.014198323 -0.2053502284 0 1.766641451 -0.4801451413 -1.3284642016 0 5.500501887 -0.8972896732 0.4012584769 0 5.4837012155 -0.6019007524 -1.1033120633 0 4.4081667081 -0.1172660001 1.1302348759 0 4.1613772596 -1.0789047812 -1.7255301498 0 3.0007321321 -0.5912329165 -0.925656196 0 1.9089548122 0.163151693 0.8734572094 0 -0.3048217658 0.27254527 -0.2492150942 0 -1.2108968527 -0.7842870534 -0.3187986455 0 -0.7695542508 1.5879804436 -0.2270509858 0 -2.5831973381 -0.5459771624 -0.3638713206 0 -2.1358943311 1.8453754915 -0.2574566175 0 -3.0280492339 0.7865512275 -0.3244522335 0 -3.1394923186 -2.901743568 -0.4253213449 0 -2.6785828734 -3.3410952184 0.8888786228 0 -2.3050759845 -3.7043967044 1.9727239019 0 5.3546617178 -1.9705560816 0.5630282679 0 6.4621507343 -0.6258765719 0.8416367329 0 6.3157576641 -1.1050471027 -1.5992858536 0 5.6046501257 0.4741799056 -1.2689302068 0 4.2451140154 -0.4956534234 2.1396974848 0 4.6679147594 0.9423878427 1.1989111484 0 4.1339924197 -2.1742551593 -1.7300182414 0 4.0509517158 -0.7461211691 -2.7590135106 0 -0.8148705597 -1.7894035914 -0.3264301834 0 -2.502725245 2.8624931871 -0.239293358 0 -4.0424382691 -3.4433144634 -0.7079528304 0 -2.3807007621 -3.086809155 -1.1909019313 0 -1.9706930826 -4.0258784257 2.9334325479 Gaussian 16 16-Mar-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C15H13Cl2N3O2)] 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 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3505,2.9369,-.1873;-4.7466,1.1295,-.3694;1.6271,.5628,2.0085;-3.5377,-1.5143,-.4391;3.1421,-.2268,.3922;1.0807,-.0142,-.2054;1.7666,-.4801,-1.3285;5.5005,-.8973,.4013;5.4837,-.6019,-1.1033;4.4082,-.1173,1.1302;4.1614,-1.0789,-1.7255;3.0007,-.5912,-.9257;1.909,.1632,.8735;-.3048,.2725,-.2492;-1.2109,-.7843,-.3188;-.7696,1.588,-.2271;-2.5832,-.546,-.3639;-2.1359,1.8454,-.2575;-3.028,.7866,-.3245;-3.1395,-2.9017,-.4253;-2.6786,-3.3411,.8889;-2.3051,-3.7044,1.9727;5.3547,-1.9706,.563;6.4622,-.6259,.8416;6.3158,-1.105,-1.5993;5.6047,.4742,-1.2689;4.2451,-.4957,2.1397;4.6679,.9424,1.1989;4.134,-2.1743,-1.73;4.051,-.7461,-2.759;-.8149,-1.7894,-.3264;-2.5027,2.8625,-.2393;-4.0424,-3.4433,-.708;-2.3807,-3.0868,-1.1909;-1.9707,-4.0259,2.9334; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/water #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 azafenidin CONF4 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 35 35 16 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 34.9688527 34.9688527 15.9949146 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 3 3 0 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 14.2400000 14.2400000 5.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1123 A 991 A 991 1453 1123 87 87 2022.9158743429 35 35 35 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 -0.0377122727 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 5.411208 0.000000 3.476742 6.826408 0.000000 5.915670 2.907867 6.081123 0.000000 4.258804 8.040564 2.351814 6.853317 0.000000 3.040164 5.940737 2.352150 4.861525 2.156733 0.000000 3.870930 6.777414 3.498925 5.476915 2.217323 1.396078 0.000000 6.447459 10.474025 4.440516 9.098140 2.451920 4.547817 4.136141 0.000000 6.301733 10.401724 5.090498 9.091729 2.803647 4.531922 3.725862 1.533385 0.000000 5.246739 9.360200 2.994678 8.218964 1.469616 3.587000 3.626919 1.527429 2.525941 0.000000 5.745929 9.277315 4.802146 7.817959 2.499947 3.596559 2.500187 2.519815 1.537280 3.023417 0.000000 4.474002 7.955614 3.439163 6.621180 1.374569 2.130353 1.302910 2.846616 2.489339 2.536179 1.491549 0.000000 3.353750 6.839233 1.235903 5.848307 1.379943 1.371611 2.298378 3.774482 4.155928 2.527969 3.656617 2.235595 0.000000 2.744501 4.525302 2.985609 3.698697 3.541424 1.415544 2.454034 5.957635 5.916176 4.926164 4.894166 3.482868 2.484586 0.000000 4.037678 4.020742 3.909618 2.441602 4.445729 2.420173 3.158744 6.750861 6.742875 5.841104 5.561207 4.259503 3.471684 1.393811 0.000000 1.753812 4.005943 3.434061 4.163131 4.356319 2.447615 3.452904 6.773843 6.683309 5.617729 5.802741 4.410451 3.227331 1.395291 2.414716 0.000000 4.557263 2.736338 4.958235 1.361749 5.783774 3.705661 4.455993 8.127425 8.100911 7.162075 6.901262 5.612301 4.713096 2.423658 1.393568 2.803889 0.000000 2.716389 2.709422 4.576009 3.644907 5.707245 3.715789 4.667429 8.140680 8.047538 6.971541 7.096639 5.724376 4.524339 2.413854 2.788281 1.390706 2.435153 0.000000 4.007219 1.753028 5.211836 2.359387 6.293698 4.187726 5.059804 8.723426 8.659349 7.630879 7.558492 6.213368 5.118361 2.772333 2.402001 2.398453 1.405375 1.386195 0.000000 6.806402 4.340119 6.375476 1.443548 6.876161 5.118219 5.545264 8.907894 8.950330 8.193914 7.636490 6.579601 6.047084 4.259399 2.866086 5.080703 2.421338 4.854949 3.691356 0.000000 7.053174 5.083883 5.918829 2.416369 6.620087 5.137864 5.732509 8.550286 8.837131 7.789310 7.664052 6.565737 5.772823 4.470838 3.185884 5.402358 3.064501 5.339295 4.316453 1.460339 0.000000 7.471617 5.900233 5.802749 3.483218 6.653065 5.461220 6.154066 8.442535 8.930427 7.657997 7.898437 6.800294 5.824463 4.975349 3.869799 5.933472 3.938609 5.983502 5.095912 2.662916 1.202587 0.000000 7.048944 10.607331 4.733049 8.960286 2.822330 4.762841 4.321222 1.095144 2.160222 2.156910 2.730654 3.108006 4.064723 6.141742 6.729889 7.126951 8.117769 8.446476 8.868997 8.602011 8.155831 7.979037 0.000000 7.148709 11.409837 5.113913 10.120610 3.374064 5.516389 5.174783 1.091955 2.177330 2.135609 3.476944 3.886636 4.621166 6.912961 7.761918 7.638116 9.125676 9.013405 9.665330 9.948683 9.535599 9.360604 1.764176 0.000000 7.342700 11.352623 6.146641 9.929975 3.848320 5.526213 4.599816 2.170249 1.091542 3.473456 2.158234 3.421575 5.209865 6.895834 7.641535 7.703056 9.001678 9.051846 9.618216 9.695776 9.596303 9.686828 2.519606 2.491814 0.000000 5.902613 10.410932 5.154639 9.392838 3.052036 4.672902 3.955324 2.163633 1.095449 2.745428 2.168777 2.834313 4.283074 6.000194 6.995582 6.554124 8.300644 7.925862 8.689828 9.411087 9.371468 9.514862 3.065175 2.529807 1.763170 0.000000 5.689033 9.475641 2.826909 8.261965 2.083963 3.967957 4.262770 2.181623 3.473111 1.090311 3.909882 3.309685 2.737705 5.196051 5.991291 5.923675 7.272979 7.207221 7.785563 8.179303 7.589378 7.295814 2.427410 2.572386 4.317282 3.795742 0.000000 4.953728 9.546101 3.169558 8.720695 2.084715 3.969289 4.102269 2.171144 2.889735 1.093184 3.590900 3.105685 2.885306 5.222439 6.312311 5.658288 7.565457 7.016282 7.846833 8.852744 8.509722 8.415105 3.059610 2.409643 3.838917 2.680846 1.769690 0.000000 6.543611 9.572423 5.268042 7.807506 3.046346 4.038956 2.938640 2.835547 2.164896 3.533755 1.095702 2.106475 4.146366 5.280405 5.700122 6.360668 7.045444 7.591927 7.876346 7.425298 7.391300 7.583748 2.605684 3.798843 2.433186 3.064253 4.219568 4.310123 0.000000 5.819952 9.307286 5.506126 7.972451 3.320497 3.984898 2.708374 3.480139 2.194292 3.955921 1.091342 2.118526 4.313904 5.129282 5.800272 5.924200 7.056111 7.158960 7.641232 7.860999 8.082552 8.458122 3.772912 4.335092 2.569658 2.474563 4.908951 4.347053 1.762184 0.000000 4.869885 4.896970 4.116772 2.739024 4.314563 2.599833 3.063076 6.419449 6.456448 5.674331 5.217790 4.043947 3.559695 2.125499 1.080349 3.379150 2.162057 3.868007 3.396131 2.578943 2.712590 3.342756 6.235951 7.461449 7.275601 6.871853 5.775727 6.312708 5.158431 5.539145 0.000000 2.854708 2.838203 5.234204 4.501914 6.465753 4.595357 5.530553 8.865547 8.748232 7.649510 7.883767 6.533557 5.290329 3.396867 3.869644 2.151375 3.411695 1.081399 2.143071 5.802284 6.307789 6.932253 9.259623 9.680193 9.765070 8.514325 7.903802 7.561304 8.463871 7.894414 4.949403 0.000000 7.763819 4.639053 7.454625 2.012020 7.948166 6.185289 6.550635 9.938828 9.948732 9.265757 8.598168 7.601843 7.136283 5.290353 3.903780 6.021376 3.262260 5.639867 4.366672 1.090179 2.102480 3.205093 9.596348 10.985699 10.656181 10.427261 9.245612 9.936839 8.337215 8.774090 3.646666 6.507962 0.000000 6.689724 4.904025 6.294284 2.092073 6.417689 4.732168 4.900415 8.333206 8.248106 7.764959 6.864131 5.937851 5.764110 4.059718 2.725915 5.037704 2.679704 5.025704 4.021532 1.093676 2.116337 3.224230 8.009877 9.401246 8.928748 8.743715 7.855470 8.463369 6.600351 7.021677 2.209615 6.026164 1.766835 0.000000 7.975435 6.722486 5.903828 4.487486 6.857947 5.937712 6.686079 8.486385 9.142589 7.695364 8.245779 7.169688 6.069855 5.601859 4.654268 6.553381 4.832917 6.684361 5.906885 3.729745 2.269413 1.066829 7.968939 9.329977 9.886458 9.761977 7.192271 8.471325 7.902118 8.911844 4.118792 7.602560 4.229799 4.249717 0.000000 C15H13Cl2N3O2 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 0 325.08539999999977 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;1;2;5;6;7;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0Cl0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.2485,-3.0346,.2311;4.8507,-1.2737,-.191;-1.5065,-.4183,2.1443;3.6463,1.3472,-.5596;-3.0303,.1823,.4566;-.9732,-.1036,-.1249;-1.6655,.2307,-1.2902;-5.3874,.8554,.4024;-5.3808,.3874,-1.0578;-4.2919,.1624,1.2102;-4.0617,.7855,-1.7393;-2.8968,.3909,-.8954;-1.7949,-.1524,.9723;.4114,-.3971,-.1437;1.319,.6422,-.3411;.8738,-1.7023,.0281;2.6905,.3967,-.3667;2.2395,-1.965,.0193;3.1331,-.9234,-.1756;3.2508,2.728,-.7045;2.7992,3.318,.5526;2.4333,3.8056,1.5892;-5.2385,1.9398,.4376;-6.3467,.6394,.8772;-6.2151,.8317,-1.6037;-5.5049,-.7003,-1.0967;-4.1216,.655,2.1679;-4.5532,-.8814,1.403;-4.0323,1.8729,-1.8711;-3.9585,.3347,-2.7279;.9248,1.6406,-.4629;2.6045,-2.9741,.1532;4.1529,3.2307,-1.0537;2.4874,2.8249,-1.4817;2.1057,4.2373,2.5082; 0.4012403 0.1398949 0.1168916 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= 991 RedAO= T EigKep= 1.14D-06 NBF= 991 NBsUse= 987 1.00D-06 EigRej= 6.75D-07 NBFU= 987 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1100 1100 1100 1100 1100 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1814.79933662318 -1814.86737374554 -0.068037122363 -1814.86734847640 0.000025269136 -1814.86778080156 -0.000432325161 -1814.86782640519 -0.000045603630 -1814.86782999397 -0.000003588777 -1814.86783050396 -0.000000509994 -1814.86783052613 -0.000000022167 -1814.86783053093 -0.000000004797 -1814.86783053116 -0.000000000231 -1814.86783053112 0.000000000040 -1814.86783053125 -0.000000000133 -1814.86783053 12 1.808569872587e+03 -8.317741869386e+03 2.671414267323e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322079496 LenY= 11320817244 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. PT11672.600S 2023-03-16T15:57:59.000 -101.56605 -101.56569 -19.17961 -19.10650 -14.39532 -14.37556 -14.34712 -10.30948 -10.26552 -10.25683 -10.25337 -10.25293 -10.25236 -10.24480 -10.21207 -10.20524 -10.19978 -10.18831 -10.18173 -10.17984 -10.17030 -10.16968 -9.48067 -9.48042 -7.24464 -7.24439 -7.23596 -7.23559 -7.23539 -7.23521 -1.10086 -1.09035 -1.02732 -0.96231 -0.91647 -0.88571 -0.85959 -0.83692 -0.81391 -0.79823 -0.76482 -0.75584 -0.75014 -0.71453 -0.68019 -0.64518 -0.63782 -0.63525 -0.60437 -0.57336 -0.56477 -0.54276 -0.53603 -0.51474 -0.50638 -0.50120 -0.49782 -0.48792 -0.47498 -0.46485 -0.45146 -0.44958 -0.44741 -0.43977 -0.43442 -0.42528 -0.41464 -0.40965 -0.39257 -0.38944 -0.37468 -0.36472 -0.36100 -0.35028 -0.34728 -0.33813 -0.33631 -0.33272 -0.32822 -0.32565 -0.30355 -0.30169 -0.29182 -0.29075 -0.27428 -0.24548 -0.23773 -0.04773 -0.03115 -0.01536 -0.00485 -0.00256 0.00231 0.00980 0.01595 0.01651 0.01833 0.02274 0.02967 0.03284 0.03533 0.03757 0.04136 0.04665 0.04980 0.05266 0.05472 0.05674 0.06535 0.06819 0.07126 0.07675 0.07868 0.08340 0.08382 0.08805 0.09201 0.09895 0.10097 0.10427 0.10537 0.10753 0.10856 0.11088 0.11538 0.11707 0.12010 0.12237 0.12923 0.13259 0.13586 0.13986 0.14349 0.14563 0.14696 0.14905 0.15502 0.15968 0.16067 0.16317 0.16802 0.17014 0.17474 0.17728 0.17859 0.18076 0.18680 0.18744 0.18849 0.19007 0.19472 0.19587 0.19805 0.20171 0.20464 0.20576 0.20884 0.20991 0.21330 0.21551 0.21942 0.22194 0.22590 0.22953 0.23114 0.23254 0.23542 0.23865 0.24012 0.24543 0.24551 0.24905 0.25332 0.25512 0.25964 0.26329 0.26596 0.26950 0.27045 0.27366 0.27628 0.27754 0.28402 0.28516 0.28789 0.29084 0.29322 0.29674 0.30028 0.30503 0.30662 0.30867 0.31599 0.31973 0.32182 0.32361 0.32598 0.33058 0.33386 0.34126 0.34523 0.34794 0.35176 0.35568 0.35678 0.36121 0.36245 0.36548 0.36862 0.36990 0.37034 0.37885 0.38323 0.38775 0.39304 0.39658 0.40022 0.40362 0.40710 0.41305 0.41540 0.41841 0.42359 0.42701 0.43500 0.43957 0.44067 0.44522 0.45085 0.45710 0.45961 0.46088 0.46623 0.46889 0.46980 0.47983 0.48488 0.48728 0.48962 0.49469 0.49921 0.49967 0.50750 0.51034 0.51711 0.52068 0.52909 0.53115 0.53812 0.54230 0.54381 0.54437 0.54775 0.55123 0.55442 0.56007 0.56124 0.57050 0.57352 0.57593 0.57784 0.58374 0.58611 0.59029 0.59223 0.59527 0.59997 0.60309 0.60567 0.60934 0.61239 0.61830 0.61888 0.62452 0.62760 0.63659 0.63809 0.64345 0.64431 0.65335 0.65468 0.66099 0.66294 0.67294 0.67437 0.67678 0.68167 0.68707 0.69039 0.69404 0.69730 0.69947 0.70682 0.71427 0.71918 0.72690 0.73328 0.73716 0.74023 0.74224 0.74391 0.74900 0.75642 0.75937 0.76982 0.77177 0.77601 0.77959 0.78619 0.79211 0.79480 0.80059 0.80476 0.81382 0.82031 0.82584 0.83309 0.83576 0.84722 0.85153 0.85596 0.86047 0.86351 0.86882 0.87572 0.87732 0.88010 0.88707 0.89236 0.90076 0.90723 0.91891 0.92533 0.92755 0.93199 0.93796 0.94086 0.94986 0.95427 0.95662 0.97598 0.98306 0.98575 0.99107 1.00155 1.00561 1.01379 1.02027 1.02640 1.02993 1.03413 1.04580 1.06060 1.06289 1.06667 1.06870 1.07232 1.07935 1.08809 1.09153 1.10056 1.10576 1.10886 1.11592 1.12493 1.12738 1.13623 1.14012 1.14646 1.15048 1.15336 1.15860 1.16264 1.16719 1.16742 1.17259 1.17512 1.17989 1.18615 1.18864 1.19179 1.19711 1.19892 1.20413 1.20910 1.21402 1.21745 1.22371 1.23151 1.23523 1.24010 1.24506 1.24927 1.25723 1.27251 1.27589 1.27932 1.28388 1.28624 1.29501 1.29684 1.30203 1.30475 1.30846 1.31137 1.31846 1.32762 1.33108 1.33509 1.33723 1.34144 1.35243 1.35479 1.35830 1.37027 1.37493 1.38036 1.38580 1.39265 1.39604 1.39863 1.40592 1.41327 1.41575 1.41896 1.42318 1.42653 1.43783 1.44112 1.45037 1.45092 1.45659 1.46632 1.47303 1.47485 1.48555 1.48868 1.49495 1.50266 1.50839 1.51273 1.52387 1.52530 1.53264 1.53737 1.54982 1.55795 1.56048 1.56748 1.56855 1.57858 1.58306 1.58489 1.59479 1.59608 1.60855 1.60886 1.61815 1.62340 1.62726 1.63136 1.64077 1.64222 1.65668 1.67127 1.67791 1.68455 1.68651 1.69272 1.69619 1.71010 1.71311 1.72226 1.74236 1.74336 1.75983 1.76556 1.77807 1.78662 1.78913 1.80191 1.81158 1.81464 1.82180 1.82715 1.83040 1.84655 1.85585 1.86284 1.87789 1.89293 1.90335 1.90374 1.91332 1.92285 1.93067 1.94030 1.94584 1.96334 1.96467 1.97261 1.98503 1.99555 2.00057 2.00948 2.01729 2.02582 2.03185 2.03819 2.04393 2.06479 2.07118 2.07731 2.08645 2.09038 2.09928 2.10531 2.11799 2.11978 2.13109 2.15067 2.15623 2.16051 2.16461 2.17572 2.19103 2.20168 2.20913 2.21219 2.22284 2.23317 2.23803 2.24364 2.25113 2.25601 2.28605 2.28941 2.29554 2.30780 2.31287 2.32048 2.32894 2.33437 2.34790 2.35243 2.36581 2.37943 2.38902 2.40343 2.40961 2.42493 2.42989 2.44029 2.44923 2.46040 2.47192 2.48663 2.49566 2.51189 2.52483 2.53550 2.54721 2.56796 2.58428 2.60015 2.61206 2.62851 2.63174 2.64629 2.66368 2.66812 2.67248 2.68007 2.69483 2.70740 2.72858 2.73353 2.74695 2.75735 2.76510 2.76892 2.78063 2.78417 2.79608 2.80047 2.81937 2.82260 2.83152 2.83886 2.84902 2.85867 2.86414 2.87224 2.88045 2.89083 2.89517 2.90176 2.90206 2.91753 2.92637 2.92821 2.93249 2.93847 2.94662 2.95166 2.95585 2.96582 2.97301 2.98207 2.98887 2.99504 2.99650 3.01050 3.01600 3.02670 3.03369 3.04167 3.04452 3.04625 3.05709 3.07295 3.07919 3.08411 3.09303 3.10791 3.11161 3.12481 3.13414 3.14271 3.14772 3.15496 3.16109 3.16830 3.17521 3.18240 3.19349 3.20090 3.21349 3.21380 3.21828 3.23166 3.23969 3.24831 3.25668 3.26303 3.27043 3.27832 3.28916 3.30423 3.30965 3.31017 3.32183 3.33175 3.34081 3.35003 3.35962 3.36952 3.37513 3.39470 3.39981 3.40731 3.41552 3.42620 3.43937 3.44183 3.45542 3.46707 3.47908 3.48266 3.50121 3.50221 3.51388 3.52844 3.54123 3.55736 3.56336 3.57000 3.59982 3.60730 3.62070 3.62451 3.63572 3.66362 3.67219 3.67701 3.68200 3.69470 3.70764 3.71822 3.72321 3.74085 3.74539 3.74957 3.77619 3.79217 3.79457 3.80952 3.82606 3.83541 3.85116 3.85809 3.86740 3.88832 3.89680 3.90157 3.91230 3.93507 3.94799 3.95644 3.96623 3.97837 3.99119 3.99775 4.01446 4.01972 4.04194 4.04940 4.06012 4.06302 4.08415 4.08982 4.09384 4.11428 4.14177 4.16133 4.16885 4.18311 4.20092 4.20897 4.21945 4.23338 4.24144 4.25255 4.27325 4.28808 4.29440 4.30891 4.31424 4.32123 4.32627 4.33786 4.34031 4.35936 4.36753 4.37101 4.37361 4.39268 4.39536 4.40483 4.41602 4.42343 4.43826 4.44140 4.45661 4.46164 4.47644 4.48824 4.52056 4.52482 4.52534 4.53735 4.54612 4.55711 4.57008 4.58831 4.59609 4.61867 4.62903 4.64064 4.64212 4.66591 4.67869 4.68475 4.68761 4.69908 4.71311 4.72659 4.73176 4.74933 4.76024 4.77572 4.78461 4.80793 4.82522 4.83559 4.84039 4.88621 4.91070 4.94380 4.95971 4.98724 5.04762 5.09135 5.10810 5.11352 5.12049 5.14411 5.15411 5.17047 5.19519 5.20508 5.21431 5.23517 5.24627 5.25742 5.25916 5.26299 5.28238 5.29246 5.29535 5.37603 5.38145 5.39345 5.39834 5.40827 5.45145 5.50273 5.51351 5.55093 5.56962 5.58391 5.61499 5.62025 5.64271 5.64938 5.67622 5.68977 5.70162 5.72623 5.77464 5.79556 5.81659 5.82666 5.83294 5.85023 5.86448 5.87437 5.90237 5.90781 5.96269 5.98026 5.98346 6.01690 6.04313 6.08224 6.17311 6.27573 6.29863 6.34059 6.39511 6.40482 6.53506 6.57545 6.62851 6.81242 6.97709 7.00200 7.02268 7.03068 7.11383 7.12249 7.13017 7.13371 7.15309 7.17246 7.19030 7.21973 7.23526 7.23923 7.29248 7.30011 7.30665 7.31677 7.32571 7.33332 7.35236 7.35799 7.37616 7.38111 7.40312 7.40939 7.42092 7.42482 7.43764 7.46149 7.48072 7.49143 7.50800 7.51587 7.55721 7.58697 7.59105 7.61227 7.62435 7.65001 7.66739 7.68097 7.70207 7.76066 7.79087 7.82408 7.84630 7.87441 7.91562 7.94107 7.95315 7.95960 7.98751 7.99552 8.00910 8.03714 8.05120 8.12779 8.14558 8.17350 8.23543 8.26556 8.28399 8.30115 8.33176 8.36181 8.37407 8.39886 8.45599 8.46741 8.48359 8.49501 8.53029 8.55309 8.63129 8.82021 9.35160 10.05921 10.09458 10.20776 10.46649 10.53898 10.55012 10.60178 10.69208 10.71811 10.78369 10.82651 11.06392 11.10544 11.32214 11.43042 11.53110 12.25522 14.40433 14.42475 14.45784 14.49335 14.55561 14.67656 14.85868 15.03270 15.07115 15.09570 23.97461 24.03273 24.30707 24.45224 24.51581 24.52494 24.64872 24.92803 24.94930 25.13447 25.24328 25.32081 25.40414 25.76051 26.06166 26.19626 26.92250 27.02414 27.29227 28.33092 28.51245 36.12580 36.24637 36.28967 50.26251 50.45465 216.06477 216.11354 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 Cl Cl O 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 -0.554666 -0.414223 -0.921656 -0.705332 -0.846936 -0.136226 -0.904865 -0.342103 -0.248486 0.075321 -0.050090 0.810110 1.231999 -0.075276 -0.389735 0.869901 -0.630785 -0.207367 1.347378 -0.261301 0.348086 -0.360664 0.172820 0.152031 0.140425 0.181490 0.170912 0.173745 0.190519 0.157670 0.189267 0.171770 0.185093 0.219766 0.261407 -0.00000 -6.4688 5.1718 -3.7898 9.1079 -108.9666 -129.1817 -149.0822 -1.1408 2.0620 1.1480 20.1102 -0.1049 -20.0053 -1.1408 2.0620 1.1480 -261.3246 18.5431 -14.9674 22.2670 32.9184 -22.4988 7.8401 30.6239 5.9868 -11.2500 -7820.1311 -2540.4831 -915.9647 -64.8640 -56.0902 17.7191 35.5822 43.2395 55.9102 -1753.0980 -1519.6892 -491.7813 -85.2672 -20.2449 22.7029 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-03-16T00:00:00.000 0 Single Point azafenidin CONF4 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1814.8678305 RMSD=5.863e-09 Dipole=2.5410379,-2.1892896,-1.2611356 Quadrupole=14.9357349,-0.4778228,-14.4579121,-1.0079362,-1.6086703,-2.532372 PG=C01 [X(C15H13Cl2N3O2)] 0 0.3505380781 2.9369308855 -0.1872626375 0 -4.7466245958 1.1294628741 -0.3693665234 0 1.6271040587 0.5627537822 2.008505531 0 -3.5377120043 -1.5142772341 -0.4390795394 0 3.1420600504 -0.2267825905 0.3921613522 0 1.080681068 -0.014198323 -0.2053502284 0 1.766641451 -0.4801451413 -1.3284642016 0 5.500501887 -0.8972896732 0.4012584769 0 5.4837012155 -0.6019007524 -1.1033120633 0 4.4081667081 -0.1172660001 1.1302348759 0 4.1613772596 -1.0789047812 -1.7255301498 0 3.0007321321 -0.5912329165 -0.925656196 0 1.9089548122 0.163151693 0.8734572094 0 -0.3048217658 0.27254527 -0.2492150942 0 -1.2108968527 -0.7842870534 -0.3187986455 0 -0.7695542508 1.5879804436 -0.2270509858 0 -2.5831973381 -0.5459771624 -0.3638713206 0 -2.1358943311 1.8453754915 -0.2574566175 0 -3.0280492339 0.7865512275 -0.3244522335 0 -3.1394923186 -2.901743568 -0.4253213449 0 -2.6785828734 -3.3410952184 0.8888786228 0 -2.3050759845 -3.7043967044 1.9727239019 0 5.3546617178 -1.9705560816 0.5630282679 0 6.4621507343 -0.6258765719 0.8416367329 0 6.3157576641 -1.1050471027 -1.5992858536 0 5.6046501257 0.4741799056 -1.2689302068 0 4.2451140154 -0.4956534234 2.1396974848 0 4.6679147594 0.9423878427 1.1989111484 0 4.1339924197 -2.1742551593 -1.7300182414 0 4.0509517158 -0.7461211691 -2.7590135106 0 -0.8148705597 -1.7894035914 -0.3264301834 0 -2.502725245 2.8624931871 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