Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization azafenidin CONF2 gas 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 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:.2443,2.8096,-1.1975;-4.7395,1.1368,-.1881;1.2065,-1.8814,-1.0924;-3.4855,-1.2373,.7912;3.0061,-.709,-.1947;1.0637,.1646,.043;1.9443,1.0273,.6343;5.3676,-1.16,.1305;5.5493,.3539,.1885;4.1073,-1.5362,-.6343;4.4013,.9944,.9664;3.0946,.4813,.4742;1.6805,-.9403,-.5005;-.309,.4331,-.0048;-1.1921,-.5347,.4581;-.8034,1.6186,-.5329;-2.5638,-.3465,.3891;-2.1721,1.8359,-.5653;-3.0436,.8644,-.1156;-3.0673,-2.5026,1.2513;-2.3948,-3.2949,.2282;-1.796,-3.9011,-.6144;6.2223,-1.6346,-.3528;5.3191,-1.5607,1.1472;5.5894,.7612,-.8258;6.4983,.6049,.6631;4.2576,-1.3945,-1.7079;3.8429,-2.5829,-.483;4.4139,2.0816,.8932;4.5021,.7509,2.0284;-.7733,-1.4508,.8469;-2.5621,2.7599,-.9672;-2.4173,-2.4057,2.1298;-3.9786,-3.0018,1.5814;-1.2527,-4.4197,-1.3671; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4963706/Gau-9068.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4963706/" chk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/gas/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF2 gas 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 1.7199 1.7192 1.2085 1.3434 1.4098 1.4458 1.3682 1.38 1.3672 1.3772 1.3996 1.2833 1.5258 1.5215 1.0906 1.094 1.5275 1.0938 1.0903 1.0933 1.09 1.4877 1.0898 1.0942 1.3895 1.3887 1.3864 1.0797 1.3862 1.3968 1.3804 1.0805 1.4583 1.0971 1.0903 1.1983 1.0633 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 34 119.296 126.6664 124.6348 108.4422 112.8608 121.6978 125.4282 104.7661 111.293 110.8142 109.4742 108.5869 109.8683 106.6931 110.2388 109.7904 110.4027 110.1008 109.6259 106.6183 109.6666 109.2133 108.8111 110.3476 111.6289 107.1065 110.3034 112.0571 109.3743 109.3918 108.9785 106.6288 111.9102 121.2418 126.818 128.0134 129.9695 102.0169 118.5766 121.7284 119.6716 121.1766 117.6757 121.1241 121.4176 118.9366 119.6165 125.0237 116.5749 118.3939 120.3593 119.9469 119.6761 119.4321 119.839 120.7266 113.2917 110.9677 105.1744 109.6652 110.4366 107.05 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 1 -1 -1 -2 -2 177.1764 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 178.7485 178.7649 179.8712 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 -3.9859 177.0293 -63.327 60.5448 175.9665 18.6989 -102.3378 141.0603 -167.8045 71.1589 -45.4431 174.9185 -6.9439 0.5562 178.6937 5.037 -175.1158 179.5414 -0.6113 -0.1962 -178.9446 -179.6496 0.5074 -0.9564 179.2006 -127.3609 54.4047 54.0544 -124.18 -0.2215 -178.2323 63.6198 -57.8433 -175.1098 -175.4402 63.0967 -54.1698 -58.0291 -179.4922 63.2413 -45.8831 74.4663 -166.5517 -168.1202 -47.7708 71.2113 75.5361 -164.1145 -45.1324 -48.8151 -170.9483 71.0312 72.4633 -49.6699 -167.6904 -170.5473 67.3196 -50.7009 21.6829 -160.4757 145.3743 -36.7843 -98.4022 79.4392 -177.5226 0.7301 0.7491 179.0017 1.625 179.6355 -176.5905 1.42 178.7995 -2.2326 0.6072 179.575 175.9976 -2.4665 -2.0623 179.4736 0.0951 -179.3599 -178.9598 1.5852 -178.9064 0.5464 -0.4381 179.0147 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2051.4343166637 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= 1.02D-06 NBF= 578 NBsUse= 576 1.00D-06 EigRej= 5.53D-07 NBFU= 576 Berny optimization. local minimum Step number 16 out of a maximum of 201 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00289 0.00382 0.00717 0.00811 0.01462 0.01591 0.01704 0.01876 0.02076 0.02150 0.02207 0.02233 0.02241 0.02252 0.02254 0.02293 0.02310 0.02428 0.02535 0.02978 0.03164 0.03402 0.03938 0.04384 0.04478 0.04769 0.04963 0.05349 0.05896 0.06045 0.07174 0.07447 0.07998 0.08117 0.08200 0.09105 0.09254 0.09291 0.10842 0.11093 0.11325 0.12145 0.14344 0.15986 0.16058 0.16113 0.18290 0.19099 0.21229 0.22591 0.23415 0.23989 0.24727 0.24819 0.24933 0.24953 0.25011 0.25036 0.25533 0.27165 0.28457 0.28911 0.29138 0.29507 0.32107 0.33262 0.33611 0.33965 0.34261 0.34359 0.34376 0.34462 0.34570 0.34757 0.34793 0.34827 0.34874 0.35055 0.35571 0.36047 0.36940 0.37370 0.38445 0.40646 0.42626 0.43839 0.44229 0.45783 0.46577 0.47534 0.48301 0.48579 0.49843 0.51914 0.54600 0.60513 0.72244 1.02738 1.10257 -4.57532453e-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 3.30673 3.30425 2.30009 2.56827 2.70841 2.75918 2.60507 2.63348 2.63108 2.62507 2.66824 2.44860 2.90326 2.89240 2.06490 2.07110 2.90833 2.07137 2.06428 2.07029 2.06223 2.82643 2.06234 2.07198 2.63806 2.63896 2.63204 2.03993 2.63099 2.65547 2.61996 2.04299 2.75966 2.07374 2.06144 2.26873 2.00903 2.08516 2.20644 2.17219 1.89588 1.96620 2.12500 2.19192 1.82356 1.93954 1.93496 1.90890 1.89638 1.91264 1.87002 1.92799 1.91103 1.92768 1.91623 1.91253 1.86744 1.91418 1.89544 1.88769 1.92934 1.95968 1.87580 1.92814 1.95762 1.90910 1.90476 1.89457 1.86774 1.95688 2.11384 2.21169 2.23319 2.26783 1.78217 2.06306 2.13258 2.08712 2.11672 2.05244 2.11323 2.12414 2.06926 2.08918 2.17978 2.03887 2.06447 2.09964 2.09365 2.08967 2.09286 2.08173 2.10859 1.98396 1.91897 1.81713 1.92596 1.93022 1.88250 3.10067 3.11787 3.12894 3.13723 0.01584 -3.11285 -1.18694 0.98192 2.99464 0.36518 -1.74491 2.50762 -2.93388 1.23922 -0.79143 3.01837 -0.16284 0.01365 3.11563 0.12588 -3.01709 3.13391 -0.00906 0.00545 3.13509 -3.14059 0.00242 0.01350 -3.12668 -2.17068 1.00255 0.95735 -2.15260 -0.01144 -3.11072 1.10396 -1.00842 -3.06052 -3.06827 1.10253 -0.94956 -1.00996 -3.12235 1.10874 -0.81377 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2.90326 2.89239 2.06490 2.07111 2.90832 2.07138 2.06428 2.07029 2.06223 2.82645 2.06234 2.07198 2.63808 2.63896 2.63204 2.03994 2.63100 2.65550 2.61996 2.04299 2.75964 2.07373 2.06144 2.26873 2.00903 2.08516 2.20645 2.17220 1.89588 1.96617 2.12499 2.19195 1.82357 1.93955 1.93497 1.90890 1.89639 1.91264 1.87000 1.92798 1.91103 1.92768 1.91623 1.91254 1.86742 1.91418 1.89544 1.88769 1.92934 1.95969 1.87578 1.92815 1.95763 1.90911 1.90476 1.89456 1.86772 1.95688 2.11386 2.21167 2.23316 2.26784 1.78218 2.06307 2.13259 2.08710 2.11675 2.05242 2.11322 2.12415 2.06925 2.08918 2.17978 2.03888 2.06445 2.09965 2.09364 2.08966 2.09286 2.08173 2.10859 1.98394 1.91893 1.81711 1.92599 1.93026 1.88250 3.10064 3.11785 3.12895 3.13720 0.01603 -3.11267 -1.18705 0.98181 2.99450 0.36506 -1.74504 2.50751 -2.93379 1.23930 -0.79134 3.01854 -0.16267 0.01364 3.11562 0.12574 -3.01722 3.13395 -0.00901 0.00552 3.13492 -3.14066 0.00234 0.01368 -3.12650 -2.17082 1.00240 0.95694 -2.15303 -0.01148 -3.11076 1.10397 -1.00843 -3.06050 -3.06825 1.10254 -0.94953 -1.00997 -3.12237 1.10875 -0.81373 1.27575 -2.91293 -2.94724 -0.85776 1.23675 1.29801 -2.89570 -0.80119 -0.84894 -2.97823 1.23552 1.26036 -0.86892 -2.93837 -2.97660 1.17729 -0.89215 0.39493 -2.79245 2.55505 -0.63233 -1.69829 1.39751 -3.11542 -0.01640 -0.00460 3.09442 0.03776 3.14130 -3.07178 0.03175 3.13257 -0.02208 0.03504 -3.11962 3.07284 -0.04572 -0.03189 3.13273 0.00417 -3.13153 -3.12542 0.02207 -3.13101 0.00472 -0.01240 3.12334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000986 0.000266 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.210097e-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 1.7498 1.7485 1.2172 1.3591 1.4332 1.4601 1.3785 1.3936 1.3923 1.3891 1.412 1.2957 1.5363 1.5306 1.0927 1.096 1.539 1.0961 1.0924 1.0955 1.0913 1.4957 1.0913 1.0964 1.396 1.3965 1.3928 1.0795 1.3923 1.4052 1.3864 1.0811 1.4603 1.0974 1.0909 1.2006 1.0631 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 34 119.4708 126.4197 124.457 108.6262 112.6547 121.7536 125.5877 104.4823 111.1277 110.8653 109.3722 108.6545 109.5861 107.1445 110.4655 109.4941 110.4481 109.7916 109.58 106.9962 109.6742 108.6006 108.1566 110.5428 112.2814 107.4753 110.4744 112.1634 109.3836 109.1346 108.5507 107.0135 112.121 121.1144 126.7202 127.9523 129.937 102.1106 118.2046 122.1879 119.5829 121.2792 117.5959 121.0789 121.7042 118.5597 119.7013 124.8919 116.8187 118.2854 120.3006 119.9572 119.7291 119.9119 119.2741 120.8132 113.6726 109.9486 104.1136 110.3494 110.5934 107.8594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 1 -1 -1 -2 177.6552 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 178.6411 179.275 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 0.9075 -178.3533 -68.0068 56.2601 171.58 20.9235 -99.9759 143.6763 -168.0987 71.0019 -45.3459 172.9396 -9.3299 0.7821 178.5125 7.2122 -172.8665 179.5598 -0.5189 0.312 179.6273 -179.9424 0.1386 0.7735 -179.1455 -124.3709 57.4418 54.8521 -123.3352 -0.6552 -178.2311 63.2525 -57.7785 -175.3546 -175.7988 63.1702 -54.406 -57.8666 -178.8977 63.5262 -46.6255 73.0926 -166.8999 -168.8655 -49.1474 70.8601 74.368 -165.9139 -45.9064 -48.6426 -170.6413 70.788 72.2113 -49.7874 -168.3582 -170.5484 67.4529 -51.1179 22.6342 -159.9889 146.3988 -36.2244 -97.2985 80.0783 -178.4997 -0.939 -0.2638 177.297 2.163 179.9817 -176.0 1.8187 179.4853 -1.2638 2.0094 -178.7397 176.061 -2.6191 -1.8262 179.4938 0.237 -179.425 -179.0745 1.2635 -179.3937 0.2704 -0.7106 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0386567899 0 0 0 0 0 0 0 0 0 0 0 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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7.488686 2.316839 6.007212 0.000000 7.767220 4.612515 6.071470 2.001654 7.602358 6.180564 7.218895 9.673221 10.215919 8.592845 9.278262 7.961676 6.442913 5.299993 3.910787 6.024127 3.256158 5.623364 4.350020 1.090867 2.107907 3.226891 10.531934 9.407288 10.612028 11.113302 9.133100 8.189641 9.804230 9.202324 3.660446 6.488878 1.768749 0.000000 7.677357 6.831293 3.806280 4.474448 5.961134 5.524154 6.814341 7.688130 8.654007 6.338624 8.331271 6.986130 4.848478 5.323063 4.415958 6.342411 4.736278 6.587169 5.880582 3.722586 2.263530 1.063134 8.217472 7.659257 8.867505 9.632281 6.598007 5.635435 9.106780 8.525903 3.779539 7.537140 4.219254 4.260393 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:-.1187,-3.0728,-.7531;4.8947,-1.2241,.0281;-1.1412,1.5926,-1.3688;3.6001,1.3013,.6542;-2.9309,.6084,-.212;-.9661,-.2385,.1138;-1.8478,-.9814,.8944;-5.3046,1.1266,.0646;-5.4878,-.3554,.4257;-4.0554,1.3347,-.7951;-4.3103,-.8494,1.2848;-3.0081,-.4516,.6659;-1.6021,.7693,-.5999;.4195,-.5095,.0957;1.2991,.5294,.4052;.928,-1.7619,-.2554;2.6789,.3414,.3766;2.3043,-1.972,-.2561;3.1705,-.9345,.0528;3.1608,2.6138,1.0261;2.5096,3.3434,-.0584;1.9396,3.9055,-.9531;-6.172,1.5041,-.4823;-5.2204,1.7171,.984;-5.5525,-.9503,-.4926;-6.4242,-.503,.9685;-4.2222,.9626,-1.8119;-3.7771,2.387,-.8727;-4.3258,-1.9321,1.4209;-4.3741,-.3997,2.2827;.8728,1.4956,.6287;2.7021,-2.9422,-.5193;2.497,2.5534,1.8979;4.0747,3.1224,1.3361;1.4199,4.3827,-1.7484; 0.4042215 0.1465332 0.1153933 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. 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= 1.03D-06 NBF= 578 NBsUse= 576 1.00D-06 EigRej= 5.93D-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 -2.14844474e+00 7.22593433e-01 6.70710968e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 0.007520154 0.011372527 -0.007098764 -0.014207635 0.003526349 -0.001056435 -0.006538948 -0.012999019 -0.008321915 -0.011068650 0.000902447 0.001777046 0.004041654 -0.003563679 -0.000354648 -0.008940881 -0.002103345 -0.001610328 -0.002235335 0.014716820 0.009658754 0.004399538 -0.003116700 0.000415607 0.004492628 0.001779872 -0.000444123 0.003618835 -0.005421168 -0.002713494 0.000741566 0.003875886 0.002459125 0.012401247 0.002630379 0.003026110 0.000872125 0.000359131 0.000768019 -0.003738819 -0.000676569 0.000931334 0.002834108 -0.004919747 0.002809197 -0.004519418 -0.002618320 0.001930064 0.005354524 0.003952811 -0.000979581 -0.002054781 0.004516365 -0.001673893 0.005426684 0.000521703 -0.000668953 0.002436180 -0.011523047 0.004110370 -0.001015687 -0.001330277 0.001415992 0.001830605 -0.002646297 -0.003349627 0.001251354 -0.000788622 -0.000758440 -0.000613661 -0.000248082 0.001537748 -0.000441465 0.000394696 -0.001757538 0.001418498 0.000356625 0.000706267 -0.000446229 0.000760863 -0.001749337 -0.001415512 -0.000952020 -0.000018674 -0.000549637 0.001292151 -0.000226112 -0.000250841 -0.000730322 0.001576406 0.000062012 0.000212329 -0.000961411 -0.000142939 0.000502170 -0.000253570 0.000572656 0.001390104 0.000852678 -0.001192429 0.000272967 -0.000190248 0.000098496 0.000301018 0.000212374 0.014716820 0.004349607 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1814.77188568902 -1814.77188666327 -0.000000974252 -1814.77188666710 -0.000000003829 -1814.77188667202 -0.000000004923 -1814.77188667305 -0.000000001025 -1814.77188667309 -0.000000000037 -1814.77188667321 -0.000000000122 -1814.77188667326 -0.000000000050 -1814.77188667331 -0.000000000051 -1814.77188667 9 1.808971669467e+03 -8.329979946963e+03 2.676964149797e+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) PT40083.200S 2023-03-16T12:35:53.000 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 0.325821 0.294052 -0.351471 0.004322 -0.129896 0.316130 -0.067922 -0.436290 -0.283917 -0.069812 -0.405592 0.047439 0.129679 -1.195762 0.395916 0.489146 -1.725686 -0.084403 0.938322 -0.437003 1.247544 -1.187464 0.164171 0.163183 0.158843 0.157659 0.176797 0.182892 0.179650 0.177099 0.138285 0.162438 0.176327 0.188499 0.161001 -0.00000 -101.55652 -101.55561 -19.17621 -19.09606 -14.39287 -14.37739 -14.34588 -10.30600 -10.26943 -10.26129 -10.25617 -10.24699 -10.24691 -10.24209 -10.23372 -10.20433 -10.20171 -10.20019 -10.19883 -10.19711 -10.18504 -10.18032 -9.47099 -9.47025 -7.23581 -7.23509 -7.22582 -7.22525 -7.22500 -7.22454 -1.10049 -1.09369 -1.02798 -0.96609 -0.91330 -0.88031 -0.86183 -0.83964 -0.82477 -0.80143 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0.21962 0.22122 0.22338 0.22636 0.22702 0.23141 0.23458 0.23885 0.24358 0.24489 0.24844 0.24961 0.25166 0.25554 0.26025 0.26138 0.26427 0.26748 0.27351 0.27407 0.27692 0.28375 0.29126 0.29463 0.29644 0.29806 0.30225 0.30423 0.30902 0.31099 0.31891 0.32065 0.32137 0.32987 0.33201 0.33453 0.34077 0.34369 0.34731 0.35435 0.36248 0.37359 0.37516 0.38080 0.38277 0.39084 0.39593 0.40181 0.40426 0.41368 0.42029 0.42907 0.43184 0.43989 0.44318 0.44984 0.45491 0.45942 0.46535 0.47605 0.47802 0.48336 0.49672 0.50019 0.50989 0.51824 0.52113 0.52941 0.54253 0.54675 0.55042 0.55596 0.56909 0.57280 0.57547 0.58005 0.59245 0.59315 0.59895 0.60440 0.60943 0.61103 0.61823 0.62416 0.63189 0.63428 0.64680 0.65522 0.65614 0.65776 0.66458 0.67133 0.67367 0.67637 0.68863 0.68915 0.69823 0.70313 0.70534 0.70943 0.71768 0.71931 0.72046 0.72674 0.72921 0.73218 0.74063 0.75107 0.76004 0.77120 0.77810 0.78752 0.79229 0.80726 0.82404 0.82685 0.83504 0.83942 0.84991 0.85992 0.87299 0.87717 0.88123 0.88751 0.89018 0.89762 0.90359 0.90584 0.91668 0.92481 0.93566 0.93713 0.94393 0.95262 0.95755 0.97183 0.97828 0.98334 0.98814 1.00223 1.00681 1.01537 1.01926 1.03230 1.03306 1.04195 1.04824 1.05602 1.05689 1.07860 1.08953 1.09921 1.10521 1.11016 1.12539 1.13152 1.14747 1.15402 1.16146 1.18068 1.19100 1.19287 1.20383 1.20624 1.22079 1.22793 1.24021 1.24803 1.25817 1.27013 1.27778 1.28608 1.29335 1.30016 1.31477 1.32638 1.33222 1.33832 1.36134 1.36201 1.38263 1.39264 1.40467 1.43602 1.43778 1.44566 1.45373 1.46091 1.47359 1.48281 1.49631 1.50893 1.52249 1.53372 1.55183 1.55803 1.56246 1.56701 1.57745 1.58477 1.58837 1.59220 1.60339 1.61104 1.61685 1.62833 1.63197 1.64240 1.64892 1.65624 1.65939 1.67055 1.68281 1.68503 1.71092 1.72132 1.72497 1.72796 1.74572 1.75219 1.75892 1.76723 1.77801 1.78448 1.78620 1.79848 1.81571 1.82426 1.84492 1.85381 1.87232 1.88750 1.89496 1.90576 1.91336 1.92684 1.94833 1.95997 1.96982 1.99439 1.99833 2.00308 2.00764 2.00957 2.03671 2.04421 2.04632 2.05494 2.08715 2.09220 2.11440 2.12659 2.15377 2.16389 2.16475 2.19192 2.19929 2.20891 2.22689 2.23250 2.24847 2.26749 2.27666 2.28132 2.28726 2.30052 2.30490 2.31213 2.36768 2.38794 2.40586 2.41572 2.42818 2.43259 2.44656 2.46587 2.46965 2.47878 2.50505 2.51560 2.52877 2.53964 2.55763 2.56319 2.57017 2.58295 2.59897 2.60378 2.61337 2.62552 2.63468 2.64081 2.65124 2.66019 2.66593 2.67215 2.68634 2.69985 2.71038 2.71701 2.73581 2.74476 2.75382 2.76215 2.76806 2.77012 2.78089 2.78998 2.79356 2.82040 2.82669 2.84187 2.85502 2.87059 2.88441 2.89054 2.89489 2.91019 2.92803 2.93292 2.94835 2.96419 2.97155 2.98263 2.99809 3.00586 3.01316 3.04643 3.06216 3.06931 3.07159 3.09511 3.11336 3.12866 3.16570 3.19625 3.19998 3.23055 3.25145 3.27541 3.30472 3.33179 3.36000 3.38721 3.39622 3.41226 3.43361 3.48123 3.51547 3.54593 3.54995 3.57604 3.62079 3.64883 3.71231 3.75085 3.77514 3.79110 3.81631 3.83247 3.84735 3.85333 3.90720 3.95432 3.98864 4.00806 4.01333 4.04515 4.07671 4.11719 4.14603 4.16191 4.20840 4.22187 4.24528 4.30362 4.62968 4.77042 4.83838 4.97168 5.05389 5.09443 5.11744 5.28541 5.38759 5.50372 5.79067 5.83588 9.79944 9.82566 23.50575 23.56375 23.80781 23.86131 23.86591 23.88000 23.89258 23.89756 23.91448 23.93161 23.94215 23.99908 24.07023 24.13209 25.13284 25.85139 25.89003 26.16828 26.33940 26.64544 26.71577 35.49533 35.54800 35.67848 49.96128 50.06657 215.79303 215.82472 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 0.331953 0.318255 -0.350127 -0.007778 -0.128256 0.347307 -0.093350 -0.432559 -0.277613 -0.073152 -0.404804 0.052153 0.143052 -1.212822 0.346879 0.552686 -1.927426 -0.054254 1.048947 -0.413978 1.237364 -1.211077 0.165004 0.163297 0.159378 0.158470 0.177360 0.184050 0.180797 0.178662 0.143164 0.166397 0.177864 0.191076 0.163081 -0.00000 -2.18020206e+00 8.03104420e-01 7.36612887e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -5.5415 2.0413 1.8723 6.1952 -119.1707 -139.0384 -142.1240 0.5563 1.4855 5.1169 14.2737 -5.5940 -8.6797 0.5563 1.4855 5.1169 -184.6310 9.2484 1.0739 11.3638 15.5974 14.2661 0.1063 10.7126 -5.2513 12.7618 -8000.2042 -2869.0798 -578.1552 -28.5054 25.7131 -24.9953 -35.6046 13.3457 9.9262 -1829.8957 -1477.9152 -539.0157 42.2341 28.4167 27.3689 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1814.7718867 3.481E-9 6.53E-6 10.6004151,-5.2259837,-5.3744315,0.2160231,-1.2391558,-3.9721228 C01 [X(C15H13Cl2N3O2)] 2.1835093 -0.69879 0.8275482 -0.000001809 -0.000003266 0.000003290 0.000004346 -0.000000634 0.000001468 -0.000001741 -0.000009410 -0.000009718 0.000010205 0.000019905 -0.000010375 0.000015166 0.000001400 -0.000005865 -0.000004520 -0.000005212 -0.000021573 0.000000958 0.000006966 0.000010363 -0.000000276 0.000001105 -0.000003924 -0.000002740 -0.000000943 0.000002866 -0.000004365 0.000003369 0.000008309 0.000004958 0.000000108 -0.000002465 0.000004065 -0.000005720 -0.000002193 -0.000013489 0.000010497 0.000017707 0.000003141 -0.000004630 0.000006414 -0.000005125 0.000000978 -0.000002359 0.000008057 0.000011550 -0.000004917 -0.000010203 -0.000021685 0.000011372 0.000000381 -0.000005065 0.000003018 -0.000013287 0.000013300 -0.000003778 0.000004841 -0.000017984 0.000002212 -0.000000969 0.000004721 0.000003348 -0.000001243 -0.000001611 -0.000002020 0.000001219 -0.000001293 -0.000000096 0.000000800 -0.000001398 0.000000593 0.000001259 0.000000826 -0.000001534 0.000001676 0.000000236 -0.000001012 0.000000789 -0.000000162 -0.000002536 -0.000000829 -0.000001262 -0.000002739 -0.000000163 0.000000607 0.000000181 -0.000000920 0.000001004 0.000001163 0.000000409 -0.000000739 0.000001690 -0.000000594 0.000001076 0.000001084 -0.000000176 0.000001445 0.000000324 -0.000000556 0.000001045 0.000001735 0.000000734 0.000000874 -0.000000032 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:.2135,2.8844,-1.2487;-4.797,1.1663,-.1976;1.2292,-1.8229,-1.2303;-3.501,-1.2526,.7589;3.0259,-.6933,-.2272;1.0634,.1929,-.0092;1.9499,1.0336,.6586;5.4006,-1.1726,.1049;5.5868,.3444,.2604;4.1467,-1.4937,-.7121;4.4143,.9523,1.0505;3.1085,.476,.4982;1.6949,-.9035,-.5827;-.322,.461,-.0568;-1.2007,-.525,.3955;-.8315,1.6548,-.5721;-2.5805,-.3406,.3488;-2.2076,1.8649,-.5943;-3.073,.8802,-.1428;-3.0606,-2.503,1.3035;-2.4158,-3.3742,.3247;-1.851,-4.0534,-.4883;6.2648,-1.6221,-.3902;5.3208,-1.6326,1.0964;5.6471,.8091,-.7306;6.5262,.563,.7732;4.3083,-1.2635,-1.7709;3.8671,-2.5464,-.6445;4.4313,2.0435,1.0382;4.483,.6422,2.0999;-.774,-1.4525,.7459;-2.6061,2.7909,-.9847;-2.3922,-2.3257,2.1555;-3.9733,-2.9634,1.6844;-1.3359,-4.6349,-1.2141; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization azafenidin CONF2 gas 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:.2135,2.8844,-1.2487;-4.797,1.1663,-.1976;1.2292,-1.8229,-1.2303;-3.501,-1.2526,.7589;3.0259,-.6933,-.2272;1.0634,.1929,-.0092;1.9499,1.0336,.6586;5.4006,-1.1726,.1049;5.5868,.3444,.2604;4.1467,-1.4937,-.7121;4.4143,.9523,1.0505;3.1085,.476,.4982;1.6949,-.9035,-.5827;-.322,.461,-.0568;-1.2007,-.525,.3955;-.8315,1.6548,-.5721;-2.5805,-.3406,.3488;-2.2076,1.8649,-.5943;-3.073,.8802,-.1428;-3.0606,-2.503,1.3035;-2.4158,-3.3742,.3247;-1.851,-4.0534,-.4883;6.2648,-1.6221,-.3902;5.3208,-1.6326,1.0964;5.6471,.8091,-.7306;6.5262,.563,.7732;4.3083,-1.2635,-1.7709;3.8671,-2.5464,-.6445;4.4313,2.0435,1.0382;4.483,.6422,2.0999;-.774,-1.4525,.7459;-2.6061,2.7909,-.9847;-2.3922,-2.3257,2.1555;-3.9733,-2.9634,1.6844;-1.3359,-4.6349,-1.2141; Optimization azafenidin CONF2 gas 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/gas/CONF2/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 1.7498 1.7485 1.2172 1.3591 1.4332 1.4601 1.3785 1.3936 1.3923 1.3891 1.412 1.2957 1.5363 1.5306 1.0927 1.096 1.539 1.0961 1.0924 1.0955 1.0913 1.4957 1.0913 1.0964 1.396 1.3965 1.3928 1.0795 1.3923 1.4052 1.3864 1.0811 1.4603 1.0974 1.0909 1.2006 1.0631 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 34 119.4708 126.4197 124.457 108.6262 112.6547 121.7536 125.5877 104.4823 111.1277 110.8653 109.3722 108.6545 109.5861 107.1445 110.4655 109.4941 110.4481 109.7916 109.58 106.9962 109.6742 108.6006 108.1566 110.5428 112.2814 107.4753 110.4744 112.1634 109.3836 109.1346 108.5507 107.0135 112.121 121.1144 126.7202 127.9523 129.937 102.1106 118.2046 122.1879 119.5829 121.2792 117.5959 121.0789 121.7042 118.5597 119.7013 124.8919 116.8187 118.2854 120.3006 119.9572 119.7291 119.9119 119.2741 120.8132 113.6726 109.9486 104.1136 110.3494 110.5934 107.8594 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 1 1 -1 -1 -2 -2 177.6552 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 178.6411 179.275 179.7502 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 0.9075 -178.3533 -68.0068 56.2601 171.58 20.9235 -99.9759 143.6763 -168.0987 71.0019 -45.3459 172.9396 -9.3299 0.7821 178.5125 7.2122 -172.8665 179.5598 -0.5189 0.312 179.6273 -179.9424 0.1386 0.7735 -179.1455 -124.3709 57.4418 54.8521 -123.3352 -0.6552 -178.2311 63.2525 -57.7785 -175.3546 -175.7988 63.1702 -54.406 -57.8666 -178.8977 63.5262 -46.6255 73.0926 -166.8999 -168.8655 -49.1474 70.8601 74.368 -165.9139 -45.9064 -48.6426 -170.6413 70.788 72.2113 -49.7874 -168.3582 -170.5484 67.4529 -51.1179 22.6342 -159.9889 146.3988 -36.2244 -97.2985 80.0783 -178.4997 -0.939 -0.2638 177.297 2.163 179.9817 -176.0 1.8187 179.4853 -1.2638 2.0094 -178.7397 176.061 -2.6191 -1.8262 179.4938 0.237 -179.425 -179.0745 1.2635 -179.3937 0.2704 -0.7106 178.9536 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00214 0.00282 0.00329 0.00367 0.00522 0.00676 0.00923 0.01464 0.01678 0.01804 0.01908 0.01955 0.02147 0.02241 0.02566 0.02581 0.02712 0.02725 0.02846 0.03106 0.03617 0.03906 0.03951 0.03964 0.04113 0.04244 0.04425 0.04754 0.04995 0.05789 0.06142 0.06896 0.07141 0.07292 0.07745 0.08208 0.08349 0.08626 0.09127 0.10258 0.10675 0.11678 0.11742 0.12082 0.13221 0.15983 0.16311 0.16638 0.16980 0.18022 0.18381 0.18585 0.19882 0.20027 0.20722 0.21008 0.21171 0.22492 0.22757 0.24188 0.25394 0.25433 0.25623 0.26084 0.26226 0.26375 0.28295 0.29724 0.30104 0.31222 0.31812 0.32392 0.32461 0.32548 0.32751 0.32913 0.33540 0.33712 0.33762 0.34054 0.34346 0.34864 0.35575 0.36413 0.36646 0.37808 0.38484 0.39344 0.41138 0.41637 0.43257 0.45874 0.46297 0.48101 0.50983 0.55633 0.59288 0.79635 1.09767 Angle between quadratic step and forces= 76.49 degrees. 1 2 0.00067193 0.00000026 0.00000012 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 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 3.30673 3.30425 2.30009 2.56827 2.70841 2.75918 2.60507 2.63348 2.63108 2.62507 2.66824 2.44860 2.90326 2.89240 2.06490 2.07110 2.90833 2.07137 2.06428 2.07029 2.06223 2.82643 2.06234 2.07198 2.63806 2.63896 2.63204 2.03993 2.63099 2.65547 2.61996 2.04299 2.75966 2.07374 2.06144 2.26873 2.00903 2.08516 2.20644 2.17219 1.89588 1.96620 2.12500 2.19192 1.82356 1.93954 1.93496 1.90890 1.89638 1.91264 1.87002 1.92799 1.91103 1.92768 1.91623 1.91253 1.86744 1.91418 1.89544 1.88769 1.92934 1.95968 1.87580 1.92814 1.95762 1.90910 1.90476 1.89457 1.86774 1.95688 2.11384 2.21169 2.23319 2.26783 1.78217 2.06306 2.13258 2.08712 2.11672 2.05244 2.11323 2.12414 2.06926 2.08918 2.17978 2.03887 2.06447 2.09964 2.09365 2.08967 2.09286 2.08173 2.10859 1.98396 1.91897 1.81713 1.92596 1.93022 1.88250 3.10067 3.11787 3.12894 3.13723 0.01584 -3.11285 -1.18694 0.98192 2.99464 0.36518 -1.74491 2.50762 -2.93388 1.23922 -0.79143 3.01837 -0.16284 0.01365 3.11563 0.12588 -3.01709 3.13391 -0.00906 0.00545 3.13509 -3.14059 0.00242 0.01350 -3.12668 -2.17068 1.00255 0.95735 -2.15260 -0.01144 -3.11072 1.10396 -1.00842 -3.06052 -3.06827 1.10253 -0.94956 -1.00996 -3.12235 1.10874 -0.81377 1.27571 -2.91295 -2.94726 -0.85778 1.23674 1.29797 -2.89574 -0.80122 -0.84897 -2.97825 1.23548 1.26032 -0.86895 -2.93840 -2.97663 1.17728 -0.89217 0.39504 -2.79233 2.55514 -0.63223 -1.69818 1.39763 -3.11541 -0.01639 -0.00460 3.09442 0.03775 3.14127 -3.07178 0.03174 3.13261 -0.02206 0.03507 -3.11960 3.07284 -0.04571 -0.03187 3.13276 0.00414 -3.13156 -3.12544 0.02205 -3.13101 0.00472 -0.01240 3.12333 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00001 0.00001 -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 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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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-0.81384 1.27565 -2.91303 -2.94733 -0.85785 1.23666 1.29789 -2.89581 -0.80130 -0.84877 -2.97806 1.23570 1.26053 -0.86876 -2.93819 -2.97645 1.17745 -0.89199 0.39464 -2.79276 2.55475 -0.63265 -1.69862 1.39717 -3.11544 -0.01643 -0.00461 3.09441 0.03778 3.14132 -3.07179 0.03175 3.13258 -0.02206 0.03505 -3.11960 3.07285 -0.04572 -0.03188 3.13274 0.00417 -3.13153 -3.12543 0.02206 -3.13102 0.00472 -0.01239 3.12334 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002392 0.000672 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.178377e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 600 A 578 A 578 930 600 87 87 2029.3105367591 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 -0.0382957327 0.000000 5.400221 0.000000 4.815660 6.805722 0.000000 5.911244 2.906139 5.163097 0.000000 4.663982 8.040946 2.347313 6.624587 0.000000 3.082674 5.943751 2.362606 4.849070 2.164259 0.000000 3.174623 6.802327 3.499519 5.911741 2.219143 1.392305 0.000000 6.722909 10.466791 4.427813 8.925934 2.445275 4.548472 4.132967 0.000000 6.131986 10.426391 5.089959 9.240513 2.805908 4.533935 3.723003 1.536337 0.000000 5.909773 9.345069 2.981334 7.791591 1.460095 3.583983 3.618241 1.530590 2.529472 0.000000 5.163917 9.297973 4.800852 8.221813 2.503675 3.595548 2.496707 2.526329 1.539019 3.026717 0.000000 4.151229 7.966039 3.435704 6.836746 1.378544 2.125981 1.295743 2.850710 2.493191 2.534215 1.495685 0.000000 4.121422 6.824753 1.217155 5.377629 1.393580 1.389125 2.314759 3.778560 4.173161 2.525158 3.675128 2.251582 0.000000 2.753272 4.532434 2.999913 3.702350 3.545394 1.411971 2.449765 5.953422 5.918507 4.921322 4.888810 3.475152 2.491225 0.000000 4.040741 4.018168 3.198867 2.439802 4.275547 2.409493 3.524875 6.639381 6.844332 5.546170 5.842933 4.425136 3.079736 1.396000 0.000000 1.749845 4.013023 4.095580 4.165366 4.528957 2.458564 3.104256 6.876858 6.603379 5.891892 5.535752 4.249492 3.595439 1.396477 2.413257 0.000000 4.556285 2.735419 4.382343 1.359069 5.646912 3.700165 4.744362 8.028050 8.196478 6.907245 7.147822 5.749245 4.411737 2.430602 1.392816 2.808688 0.000000 2.707352 2.711152 5.080950 3.636241 5.836809 3.719888 4.421034 8.221929 7.987209 7.188247 6.883893 5.602077 4.784702 2.411475 2.775761 1.392261 2.427492 0.000000 4.005099 1.748532 5.195981 2.354777 6.299087 4.195219 5.088667 8.722167 8.685678 7.621180 7.582079 6.227692 5.109516 2.783996 2.401972 2.410049 1.405216 1.386423 0.000000 6.801352 4.328105 5.028493 1.433227 6.531742 5.098949 6.166770 8.648632 9.163752 7.551592 8.238807 6.897920 5.360139 4.258598 2.862923 5.076808 2.412016 4.838139 3.679417 0.000000 6.968410 5.153571 4.255680 2.422291 6.091223 4.994038 6.212791 8.123445 8.824580 6.904844 8.117557 6.735823 4.881093 4.386062 3.098263 5.348291 3.038090 5.323093 4.330142 1.460350 0.000000 7.278273 6.000732 3.874734 3.481769 5.928062 5.172458 6.452854 7.825335 8.673065 6.524890 8.165692 6.788590 4.743824 4.785722 3.695084 5.799054 3.875221 5.929912 5.094380 2.660307 1.200560 0.000000 7.593685 11.409515 5.109115 9.840126 3.373434 5.522117 5.174100 1.092696 2.179487 2.146300 3.482462 3.892791 4.630107 6.916429 7.586534 7.818473 8.968169 9.164222 9.670397 9.518849 8.884439 8.472722 0.000000 7.210288 10.577334 4.710719 8.836453 2.810936 4.762411 4.320176 1.095981 2.162994 2.160683 2.739691 3.114319 4.061865 6.128231 6.651991 7.172310 8.041102 8.471645 8.849041 8.429076 7.967632 7.733450 1.761024 0.000000 5.839467 10.463821 5.166631 9.495065 3.062878 4.680794 3.955937 2.164661 1.096122 2.748472 2.170823 2.839934 4.309832 6.017108 7.066853 6.535473 8.377367 7.926537 8.740115 9.535809 9.144537 8.939969 2.531394 3.066958 0.000000 7.023347 11.380805 6.145280 10.190265 3.851204 5.530933 4.601897 2.173987 1.092369 3.478249 2.165330 3.429898 5.227914 6.899135 7.812309 7.558950 9.161290 8.935605 9.647988 10.079167 9.780672 9.647805 2.489290 2.525546 1.759192 0.000000 5.851903 9.554383 3.175803 8.208850 2.086279 3.969081 4.091563 2.172501 2.888935 1.095550 3.589016 3.100645 2.893330 5.229885 5.965588 6.030803 7.266394 7.323127 7.856771 8.080186 7.352535 6.882259 2.421350 3.063164 2.677672 3.837660 0.000000 6.573253 9.436739 2.797340 7.611391 2.077457 3.970917 4.265013 2.190942 3.483233 1.091286 3.925982 3.319092 2.724289 5.190269 5.554397 6.303337 6.886535 7.507635 7.756172 7.196580 6.410904 5.915449 2.582209 2.445207 3.799282 4.330018 1.763285 0.000000 4.871006 9.351923 5.508847 8.594332 3.326597 3.982952 2.705772 3.486223 2.197011 3.956702 1.091341 2.120895 4.335845 5.128091 6.223288 5.517323 7.438029 6.839004 7.685130 8.767534 8.760220 8.886407 4.340307 3.782639 2.475952 2.578883 4.340684 4.921004 0.000000 5.871110 9.574630 5.268239 8.314649 3.053316 4.042798 2.940691 2.848825 2.165843 3.547170 1.096446 2.117248 4.166494 5.270047 6.047537 6.034017 7.343452 7.315662 7.885400 8.211829 8.177787 8.298650 3.808204 2.623716 3.065044 2.437409 4.318023 4.251890 1.758824 0.000000 4.874742 4.892198 2.838262 2.734352 3.995307 2.579532 3.688917 6.214080 6.627574 5.132304 5.726640 4.342165 2.856943 2.123737 1.079487 3.375769 2.158130 3.854438 3.393630 2.577416 2.562312 3.073698 7.131929 6.107548 6.966007 7.573399 5.674501 4.966908 6.277119 5.818747 0.000000 2.833520 2.838823 6.004780 4.493399 6.665786 4.600738 5.152248 9.000234 8.640586 8.002021 7.537163 6.341466 5.684071 3.392137 3.856838 2.147187 3.403754 1.081106 2.139518 5.785166 6.305475 6.903676 9.925812 9.313192 8.491640 9.563135 8.053899 8.396767 7.360424 8.024233 4.935456 0.000000 6.747142 4.849217 4.983088 2.081242 6.139814 4.792787 5.690287 8.140129 8.624689 7.188304 7.635082 6.391691 5.120981 4.116494 2.785626 5.071454 2.690745 5.015612 4.002943 1.097374 2.109836 3.204263 9.050905 7.816154 9.098672 9.475926 7.838440 6.860604 8.179092 7.488686 2.316839 6.007212 0.000000 7.767220 4.612515 6.071470 2.001654 7.602358 6.180564 7.218895 9.673221 10.215919 8.592845 9.278262 7.961676 6.442913 5.299993 3.910787 6.024127 3.256158 5.623364 4.350020 1.090867 2.107907 3.226891 10.531934 9.407288 10.612028 11.113302 9.133100 8.189641 9.804230 9.202324 3.660446 6.488878 1.768749 0.000000 7.677357 6.831293 3.806280 4.474448 5.961134 5.524154 6.814341 7.688130 8.654007 6.338624 8.331271 6.986130 4.848478 5.323063 4.415958 6.342411 4.736278 6.587169 5.880582 3.722586 2.263530 1.063134 8.217472 7.659257 8.867505 9.632281 6.598007 5.635435 9.106780 8.525903 3.779539 7.537140 4.219254 4.260393 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:-.1187,-3.0728,-.7531;4.8947,-1.2241,.0281;-1.1412,1.5926,-1.3688;3.6001,1.3013,.6542;-2.9309,.6084,-.212;-.9661,-.2385,.1138;-1.8478,-.9814,.8944;-5.3046,1.1266,.0646;-5.4878,-.3554,.4257;-4.0554,1.3347,-.7951;-4.3103,-.8494,1.2848;-3.0081,-.4516,.6659;-1.6021,.7693,-.5999;.4195,-.5095,.0957;1.2991,.5294,.4052;.928,-1.7619,-.2554;2.6789,.3414,.3766;2.3043,-1.972,-.2561;3.1705,-.9345,.0528;3.1608,2.6138,1.0261;2.5096,3.3434,-.0584;1.9396,3.9055,-.9531;-6.172,1.5041,-.4823;-5.2204,1.7171,.984;-5.5525,-.9503,-.4926;-6.4242,-.503,.9685;-4.2222,.9626,-1.8119;-3.7771,2.387,-.8727;-4.3258,-1.9321,1.4209;-4.3741,-.3997,2.2827;.8728,1.4956,.6287;2.7021,-2.9422,-.5193;2.497,2.5534,1.8979;4.0747,3.1224,1.3361;1.4199,4.3827,-1.7484; 0.4042215 0.1465332 0.1153933 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= 1.03D-06 NBF= 578 NBsUse= 576 1.00D-06 EigRej= 5.93D-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 -1814.77188667318 -1814.77188667327 -0.000000000088 -1814.77188667 2 1.808971669792e+03 -8.329979947269e+03 2.676964149777e+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 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= 770000000 NMat= 105 IRICut= 262 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.93% of shell-pairs survive, threshold= 0.20 IRatSp=76. 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= 2.85D+02 7.60D+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= 7.37D+01 1.79D+00. 105 vectors produced by pass 2 Test12= 4.25D-14 1.00D-09 XBig12= 1.06D+00 9.17D-02. 105 vectors produced by pass 3 Test12= 4.25D-14 1.00D-09 XBig12= 5.11D-03 5.93D-03. 105 vectors produced by pass 4 Test12= 4.25D-14 1.00D-09 XBig12= 1.78D-05 3.35D-04. 102 vectors produced by pass 5 Test12= 4.25D-14 1.00D-09 XBig12= 3.48D-08 1.29D-05. 51 vectors produced by pass 6 Test12= 4.25D-14 1.00D-09 XBig12= 6.17D-11 5.91D-07. 3 vectors produced by pass 7 Test12= 4.25D-14 1.00D-09 XBig12= 9.61D-14 2.97D-08. 1 vectors produced by pass 8 Test12= 4.25D-14 1.00D-09 XBig12= 1.46D-16 1.50D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 682 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 228.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 298.761 -3.165 228.484 5.321 -6.223 157.965 397.682 -4.481 346.401 17.365 -12.938 263.465 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27269.600S 2023-03-16T13:32:45.000 -101.55652 -101.55561 -19.17621 -19.09606 -14.39287 -14.37739 -14.34588 -10.30600 -10.26943 -10.26129 -10.25617 -10.24699 -10.24691 -10.24209 -10.23372 -10.20433 -10.20171 -10.20019 -10.19883 -10.19711 -10.18504 -10.18032 -9.47099 -9.47025 -7.23581 -7.23509 -7.22582 -7.22525 -7.22500 -7.22454 -1.10049 -1.09369 -1.02798 -0.96609 -0.91330 -0.88031 -0.86183 -0.83964 -0.82477 -0.80143 -0.77225 -0.76044 -0.75055 -0.71841 -0.68962 -0.65401 -0.64961 -0.63068 -0.60642 -0.58490 -0.57479 -0.54402 -0.53724 -0.51995 -0.51131 -0.50674 -0.49895 -0.49233 -0.48569 -0.47429 -0.46916 -0.45785 -0.45126 -0.43827 -0.43679 -0.42985 -0.41769 -0.41410 -0.40278 -0.38290 -0.37537 -0.37274 -0.36930 -0.36650 -0.35627 -0.35318 -0.33937 -0.32428 -0.32053 -0.31402 -0.30487 -0.29809 -0.28964 -0.27777 -0.26678 -0.24064 -0.22654 -0.04022 -0.02346 -0.01593 -0.00670 -0.00209 0.00270 0.00491 0.01021 0.01143 0.01427 0.02053 0.02144 0.02731 0.03133 0.03787 0.03970 0.04566 0.04920 0.05408 0.05447 0.05738 0.05955 0.06612 0.06795 0.07036 0.07665 0.08432 0.08702 0.08916 0.08994 0.09329 0.09684 0.09752 0.10166 0.10613 0.11251 0.11432 0.11685 0.12054 0.12290 0.12960 0.13108 0.13378 0.13894 0.14195 0.14246 0.14745 0.14826 0.15280 0.15862 0.15947 0.16067 0.16600 0.16915 0.16963 0.17389 0.17908 0.18080 0.18273 0.18772 0.19084 0.19217 0.19333 0.19484 0.19986 0.20329 0.20582 0.20817 0.21294 0.21335 0.21808 0.21962 0.22122 0.22338 0.22636 0.22702 0.23141 0.23458 0.23885 0.24358 0.24489 0.24844 0.24961 0.25166 0.25554 0.26025 0.26138 0.26427 0.26748 0.27351 0.27407 0.27692 0.28375 0.29126 0.29463 0.29644 0.29806 0.30225 0.30423 0.30902 0.31099 0.31891 0.32065 0.32137 0.32987 0.33201 0.33453 0.34077 0.34369 0.34731 0.35435 0.36248 0.37359 0.37516 0.38080 0.38277 0.39084 0.39593 0.40181 0.40426 0.41368 0.42029 0.42907 0.43184 0.43989 0.44318 0.44984 0.45491 0.45942 0.46535 0.47605 0.47802 0.48336 0.49672 0.50019 0.50989 0.51824 0.52113 0.52941 0.54253 0.54675 0.55042 0.55596 0.56909 0.57280 0.57547 0.58005 0.59245 0.59315 0.59895 0.60440 0.60943 0.61103 0.61823 0.62416 0.63189 0.63428 0.64680 0.65522 0.65614 0.65776 0.66458 0.67133 0.67367 0.67637 0.68863 0.68915 0.69823 0.70313 0.70534 0.70943 0.71768 0.71931 0.72046 0.72674 0.72921 0.73218 0.74063 0.75107 0.76004 0.77120 0.77810 0.78752 0.79229 0.80726 0.82404 0.82685 0.83504 0.83942 0.84991 0.85992 0.87299 0.87717 0.88123 0.88751 0.89018 0.89762 0.90359 0.90584 0.91668 0.92481 0.93566 0.93713 0.94393 0.95262 0.95755 0.97183 0.97828 0.98334 0.98814 1.00223 1.00681 1.01537 1.01926 1.03230 1.03306 1.04195 1.04824 1.05602 1.05689 1.07860 1.08953 1.09921 1.10521 1.11016 1.12539 1.13152 1.14747 1.15402 1.16146 1.18068 1.19100 1.19287 1.20383 1.20624 1.22079 1.22793 1.24021 1.24803 1.25817 1.27013 1.27778 1.28608 1.29335 1.30016 1.31477 1.32638 1.33222 1.33832 1.36134 1.36201 1.38263 1.39264 1.40467 1.43602 1.43778 1.44566 1.45373 1.46091 1.47359 1.48281 1.49631 1.50893 1.52249 1.53372 1.55183 1.55803 1.56246 1.56701 1.57745 1.58477 1.58837 1.59220 1.60339 1.61104 1.61685 1.62833 1.63197 1.64240 1.64892 1.65624 1.65939 1.67055 1.68281 1.68503 1.71092 1.72132 1.72497 1.72796 1.74572 1.75219 1.75892 1.76723 1.77801 1.78448 1.78620 1.79848 1.81571 1.82426 1.84492 1.85381 1.87232 1.88750 1.89496 1.90576 1.91336 1.92684 1.94833 1.95997 1.96982 1.99439 1.99833 2.00308 2.00764 2.00957 2.03671 2.04421 2.04632 2.05494 2.08715 2.09220 2.11440 2.12659 2.15377 2.16389 2.16475 2.19192 2.19929 2.20891 2.22689 2.23250 2.24847 2.26749 2.27666 2.28132 2.28726 2.30052 2.30490 2.31213 2.36768 2.38794 2.40586 2.41572 2.42818 2.43259 2.44656 2.46587 2.46965 2.47878 2.50505 2.51560 2.52877 2.53964 2.55763 2.56319 2.57017 2.58295 2.59897 2.60378 2.61337 2.62552 2.63468 2.64081 2.65124 2.66019 2.66593 2.67215 2.68634 2.69985 2.71038 2.71701 2.73581 2.74476 2.75382 2.76215 2.76806 2.77012 2.78089 2.78998 2.79356 2.82040 2.82669 2.84187 2.85502 2.87059 2.88441 2.89054 2.89489 2.91019 2.92803 2.93292 2.94835 2.96419 2.97155 2.98263 2.99809 3.00586 3.01316 3.04643 3.06216 3.06931 3.07159 3.09511 3.11336 3.12866 3.16570 3.19625 3.19998 3.23055 3.25145 3.27541 3.30472 3.33179 3.36000 3.38721 3.39622 3.41226 3.43361 3.48123 3.51547 3.54593 3.54995 3.57604 3.62079 3.64883 3.71231 3.75085 3.77514 3.79110 3.81631 3.83247 3.84735 3.85333 3.90720 3.95432 3.98864 4.00806 4.01333 4.04515 4.07671 4.11719 4.14603 4.16191 4.20840 4.22187 4.24528 4.30362 4.62968 4.77042 4.83838 4.97168 5.05389 5.09443 5.11744 5.28541 5.38759 5.50372 5.79067 5.83588 9.79944 9.82566 23.50575 23.56375 23.80781 23.86131 23.86591 23.88000 23.89258 23.89756 23.91448 23.93161 23.94215 23.99908 24.07023 24.13209 25.13284 25.85139 25.89003 26.16828 26.33940 26.64544 26.71577 35.49533 35.54800 35.67848 49.96128 50.06657 215.79303 215.82472 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 0.331953 0.318255 -0.350127 -0.007778 -0.128256 0.347307 -0.093350 -0.432559 -0.277613 -0.073152 -0.404804 0.052153 0.143052 -1.212822 0.346879 0.552686 -1.927426 -0.054254 1.048947 -0.413978 1.237364 -1.211077 0.165004 0.163297 0.159378 0.158470 0.177360 0.184050 0.180797 0.178662 0.143164 0.166397 0.177864 0.191076 0.163081 -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 0.331953 0.318255 -0.350127 -0.007778 -0.128256 0.347307 -0.093350 -0.104258 0.040235 0.288258 -0.045345 0.052153 0.143052 -1.212822 0.490043 0.552686 -1.927426 0.112143 1.048947 -0.045037 1.237364 -1.047996 -0.00000 -2.18020224e+00 8.03104624e-01 7.36612942e-01 2.98760684e+02 -3.16455067e+00 2.28483972e+02 5.32063079e+00 -6.22266940e+00 1.57964704e+02 -2.0954 -1.2032 -0.0026 -0.0024 -0.0020 3.1560 22.4663 30.0862 30.9502 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 22.4632 30.0860 30.9499 41.5992 57.9805 96.9109 101.7873 124.9205 161.1424 165.4420 185.3752 196.7181 229.4359 233.9968 239.8641 262.7811 288.2617 309.4171 322.4470 343.0015 358.1748 391.6911 429.8766 450.5977 464.8969 480.8884 508.4641 531.5112 610.2754 629.2204 644.1005 665.0508 676.2482 677.7284 698.1470 717.7972 729.3795 733.6232 749.8158 772.4076 801.8505 836.3695 858.5716 867.3361 891.1525 923.2768 940.0933 946.1651 970.6350 978.8828 1033.6918 1043.1263 1074.6137 1094.5882 1110.8226 1114.9579 1155.8055 1162.4234 1195.3741 1209.1307 1251.9169 1277.6041 1285.2419 1285.6583 1292.3416 1310.8091 1319.0263 1354.2290 1364.7039 1368.0248 1382.4045 1386.4614 1391.3795 1442.1165 1467.1924 1483.8929 1490.9480 1494.4885 1502.6735 1521.1329 1529.5021 1600.7925 1625.8104 1638.7805 1778.7318 2224.8965 3008.7485 3016.1652 3019.7746 3025.3007 3030.2870 3079.7916 3080.5490 3093.5662 3094.6318 3095.2396 3213.7514 3227.3454 3473.9990 5.3241 6.1456 7.3359 5.6796 6.7054 3.5463 7.1912 3.6651 5.4276 7.4149 12.2211 4.8707 4.3244 5.0882 8.7834 5.5889 6.6122 6.8634 2.2599 2.7505 4.3530 8.3108 6.5999 6.5053 3.2313 2.4704 6.5339 6.6768 4.6028 4.9441 6.4233 4.8146 6.5569 1.2788 4.3247 3.5179 1.5660 3.2410 9.5198 5.8226 6.3374 1.6001 1.7405 2.4483 1.3870 4.8703 1.5617 3.3771 2.1708 3.3290 2.0206 5.2899 2.1300 5.3950 4.2214 1.7529 4.1416 3.1947 1.3536 1.5072 2.4647 1.5344 1.5095 1.3893 1.3092 2.0472 2.5696 1.8453 1.4542 3.9173 1.4455 1.6817 1.5834 4.5318 1.9550 1.2514 1.1111 1.0843 1.1481 3.1909 1.2306 10.5396 6.4766 9.9509 12.6590 5.8494 1.0701 1.0723 1.0707 1.0666 1.0616 1.0966 1.0973 1.0973 1.0949 1.0926 1.0923 1.0910 1.1648 0.0016 0.0033 0.0041 0.0058 0.0133 0.0196 0.0439 0.0337 0.0830 0.1196 0.2474 0.1111 0.1341 0.1641 0.2977 0.2274 0.3237 0.3872 0.1384 0.1907 0.3290 0.7512 0.7186 0.7782 0.4115 0.3366 0.9953 1.1113 1.0100 1.1533 1.5701 1.2546 1.7667 0.3461 1.2419 1.0679 0.4909 1.0277 3.1535 2.0467 2.4008 0.6595 0.7559 1.0852 0.6490 2.4461 0.8132 1.7813 1.2050 1.8794 1.2721 3.3914 1.4492 3.8084 3.0690 1.2838 3.2597 2.5434 1.1396 1.2983 2.2760 1.4756 1.4691 1.3530 1.2882 2.0725 2.6340 1.9938 1.5957 4.3194 1.6275 1.9047 1.8060 5.5529 2.4795 1.6235 1.4553 1.4269 1.5274 4.3501 1.6962 15.9127 10.0864 15.7455 23.5978 17.0600 5.7074 5.7473 5.7527 5.7516 5.7434 6.1282 6.1352 6.1874 6.1776 6.1674 6.6470 6.6952 8.2827 1.0110 1.2779 0.8756 0.2176 0.2239 0.1345 0.5959 2.5733 1.2949 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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 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/gas/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction azafenidin CONF2 gas 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 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1.081106 2.139518 5.785166 6.305475 6.903676 9.925812 9.313192 8.491640 9.563135 8.053899 8.396767 7.360424 8.024233 4.935456 0.000000 6.747142 4.849217 4.983088 2.081242 6.139814 4.792787 5.690287 8.140129 8.624689 7.188304 7.635082 6.391691 5.120981 4.116494 2.785626 5.071454 2.690745 5.015612 4.002943 1.097374 2.109836 3.204263 9.050905 7.816154 9.098672 9.475926 7.838440 6.860604 8.179092 7.488686 2.316839 6.007212 0.000000 7.767220 4.612515 6.071470 2.001654 7.602358 6.180564 7.218895 9.673221 10.215919 8.592845 9.278262 7.961676 6.442913 5.299993 3.910787 6.024127 3.256158 5.623364 4.350020 1.090867 2.107907 3.226891 10.531934 9.407288 10.612028 11.113302 9.133100 8.189641 9.804230 9.202324 3.660446 6.488878 1.768749 0.000000 7.677357 6.831293 3.806280 4.474448 5.961134 5.524154 6.814341 7.688130 8.654007 6.338624 8.331271 6.986130 4.848478 5.323063 4.415958 6.342411 4.736278 6.587169 5.880582 3.722586 2.263530 1.063134 8.217472 7.659257 8.867505 9.632281 6.598007 5.635435 9.106780 8.525903 3.779539 7.537140 4.219254 4.260393 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:-.1187,-3.0728,-.7531;4.8947,-1.2241,.0281;-1.1412,1.5926,-1.3688;3.6001,1.3013,.6542;-2.9309,.6084,-.212;-.9661,-.2385,.1138;-1.8478,-.9814,.8944;-5.3046,1.1266,.0646;-5.4878,-.3554,.4257;-4.0554,1.3347,-.7951;-4.3103,-.8494,1.2848;-3.0081,-.4516,.6659;-1.6021,.7693,-.5999;.4195,-.5095,.0957;1.2991,.5294,.4052;.928,-1.7619,-.2554;2.6789,.3414,.3766;2.3043,-1.972,-.2561;3.1705,-.9345,.0528;3.1608,2.6138,1.0261;2.5096,3.3434,-.0584;1.9396,3.9055,-.9531;-6.172,1.5041,-.4823;-5.2204,1.7171,.984;-5.5525,-.9503,-.4926;-6.4242,-.503,.9685;-4.2222,.9626,-1.8119;-3.7771,2.387,-.8727;-4.3258,-1.9321,1.4209;-4.3741,-.3997,2.2827;.8728,1.4956,.6287;2.7021,-2.9422,-.5193;2.497,2.5534,1.8979;4.0747,3.1224,1.3361;1.4199,4.3827,-1.7484; 0.4042215 0.1465332 0.1153933 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= 1.03D-06 NBF= 578 NBsUse= 576 1.00D-06 EigRej= 5.93D-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 -1814.77188667314 -1814.77188667315 -0.000000000017 -1814.77188667 2 1.808971669699e+03 -8.329979946878e+03 2.676964149480e+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. PT350.400S 2023-03-16T13:33:30.000 -101.55652 -101.55561 -19.17621 -19.09606 -14.39287 -14.37739 -14.34588 -10.30600 -10.26943 -10.26129 -10.25617 -10.24699 -10.24691 -10.24209 -10.23372 -10.20433 -10.20171 -10.20019 -10.19883 -10.19711 -10.18504 -10.18032 -9.47099 -9.47025 -7.23581 -7.23509 -7.22582 -7.22525 -7.22500 -7.22454 -1.10049 -1.09369 -1.02798 -0.96609 -0.91330 -0.88031 -0.86183 -0.83964 -0.82477 -0.80143 -0.77225 -0.76044 -0.75055 -0.71841 -0.68962 -0.65401 -0.64961 -0.63068 -0.60642 -0.58490 -0.57479 -0.54402 -0.53724 -0.51995 -0.51131 -0.50674 -0.49895 -0.49233 -0.48569 -0.47429 -0.46916 -0.45785 -0.45126 -0.43827 -0.43679 -0.42985 -0.41769 -0.41410 -0.40278 -0.38290 -0.37537 -0.37274 -0.36930 -0.36650 -0.35627 -0.35318 -0.33937 -0.32428 -0.32053 -0.31402 -0.30487 -0.29809 -0.28964 -0.27777 -0.26678 -0.24064 -0.22654 -0.04022 -0.02346 -0.01593 -0.00670 -0.00209 0.00270 0.00491 0.01021 0.01143 0.01427 0.02053 0.02144 0.02731 0.03133 0.03787 0.03970 0.04566 0.04920 0.05408 0.05447 0.05738 0.05955 0.06612 0.06795 0.07036 0.07665 0.08432 0.08702 0.08916 0.08994 0.09329 0.09684 0.09752 0.10166 0.10613 0.11251 0.11432 0.11685 0.12054 0.12290 0.12960 0.13108 0.13378 0.13894 0.14195 0.14246 0.14745 0.14826 0.15280 0.15862 0.15947 0.16067 0.16600 0.16915 0.16963 0.17389 0.17908 0.18080 0.18273 0.18772 0.19084 0.19217 0.19333 0.19484 0.19986 0.20329 0.20582 0.20817 0.21294 0.21335 0.21808 0.21962 0.22122 0.22338 0.22636 0.22702 0.23141 0.23458 0.23885 0.24358 0.24489 0.24844 0.24961 0.25166 0.25554 0.26025 0.26138 0.26427 0.26748 0.27351 0.27407 0.27692 0.28375 0.29126 0.29463 0.29644 0.29806 0.30225 0.30423 0.30902 0.31099 0.31891 0.32065 0.32137 0.32987 0.33201 0.33453 0.34077 0.34369 0.34731 0.35435 0.36248 0.37359 0.37516 0.38080 0.38277 0.39084 0.39593 0.40181 0.40426 0.41368 0.42029 0.42907 0.43184 0.43989 0.44318 0.44984 0.45491 0.45942 0.46535 0.47605 0.47802 0.48336 0.49672 0.50019 0.50989 0.51824 0.52113 0.52941 0.54253 0.54675 0.55042 0.55596 0.56909 0.57280 0.57547 0.58005 0.59245 0.59315 0.59895 0.60440 0.60943 0.61103 0.61823 0.62416 0.63189 0.63428 0.64680 0.65522 0.65614 0.65776 0.66458 0.67133 0.67367 0.67637 0.68863 0.68915 0.69823 0.70313 0.70534 0.70943 0.71768 0.71931 0.72046 0.72674 0.72921 0.73218 0.74063 0.75107 0.76004 0.77120 0.77810 0.78752 0.79229 0.80726 0.82404 0.82685 0.83504 0.83942 0.84991 0.85992 0.87299 0.87717 0.88123 0.88751 0.89018 0.89762 0.90359 0.90584 0.91668 0.92481 0.93566 0.93713 0.94393 0.95262 0.95755 0.97183 0.97828 0.98334 0.98814 1.00223 1.00681 1.01537 1.01926 1.03230 1.03306 1.04195 1.04824 1.05602 1.05689 1.07860 1.08953 1.09921 1.10521 1.11016 1.12539 1.13152 1.14747 1.15402 1.16146 1.18068 1.19100 1.19287 1.20383 1.20624 1.22079 1.22793 1.24021 1.24803 1.25817 1.27013 1.27778 1.28608 1.29335 1.30016 1.31477 1.32638 1.33222 1.33832 1.36134 1.36201 1.38263 1.39264 1.40467 1.43602 1.43778 1.44566 1.45373 1.46091 1.47359 1.48281 1.49631 1.50893 1.52249 1.53372 1.55183 1.55803 1.56246 1.56701 1.57745 1.58477 1.58837 1.59220 1.60339 1.61104 1.61685 1.62833 1.63197 1.64240 1.64892 1.65624 1.65939 1.67055 1.68281 1.68503 1.71092 1.72132 1.72497 1.72796 1.74572 1.75219 1.75892 1.76723 1.77801 1.78448 1.78620 1.79848 1.81571 1.82426 1.84492 1.85381 1.87232 1.88750 1.89496 1.90576 1.91336 1.92684 1.94833 1.95997 1.96982 1.99439 1.99833 2.00308 2.00764 2.00957 2.03671 2.04421 2.04632 2.05494 2.08715 2.09220 2.11440 2.12659 2.15377 2.16389 2.16475 2.19192 2.19929 2.20891 2.22689 2.23250 2.24847 2.26749 2.27666 2.28132 2.28726 2.30052 2.30490 2.31213 2.36768 2.38794 2.40586 2.41572 2.42818 2.43259 2.44656 2.46587 2.46965 2.47878 2.50505 2.51560 2.52877 2.53964 2.55763 2.56319 2.57017 2.58295 2.59897 2.60378 2.61337 2.62552 2.63468 2.64081 2.65124 2.66019 2.66593 2.67215 2.68634 2.69985 2.71038 2.71701 2.73581 2.74476 2.75382 2.76215 2.76806 2.77012 2.78089 2.78998 2.79356 2.82040 2.82669 2.84187 2.85502 2.87059 2.88441 2.89054 2.89489 2.91019 2.92803 2.93292 2.94835 2.96419 2.97155 2.98263 2.99809 3.00586 3.01316 3.04643 3.06216 3.06931 3.07159 3.09511 3.11336 3.12866 3.16570 3.19625 3.19998 3.23055 3.25145 3.27541 3.30472 3.33179 3.36000 3.38721 3.39622 3.41226 3.43361 3.48123 3.51547 3.54593 3.54995 3.57604 3.62079 3.64883 3.71231 3.75085 3.77514 3.79110 3.81631 3.83247 3.84735 3.85333 3.90720 3.95432 3.98864 4.00806 4.01333 4.04515 4.07671 4.11719 4.14603 4.16191 4.20840 4.22187 4.24528 4.30362 4.62968 4.77042 4.83838 4.97168 5.05389 5.09443 5.11744 5.28541 5.38759 5.50372 5.79067 5.83588 9.79944 9.82566 23.50575 23.56375 23.80781 23.86131 23.86591 23.88000 23.89258 23.89756 23.91448 23.93161 23.94215 23.99908 24.07023 24.13209 25.13284 25.85139 25.89003 26.16828 26.33940 26.64544 26.71577 35.49533 35.54800 35.67848 49.96128 50.06657 215.79303 215.82472 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 0.331953 0.318255 -0.350127 -0.007778 -0.128256 0.347307 -0.093350 -0.432559 -0.277613 -0.073152 -0.404804 0.052153 0.143052 -1.212822 0.346879 0.552686 -1.927426 -0.054254 1.048947 -0.413978 1.237364 -1.211077 0.165004 0.163297 0.159378 0.158470 0.177360 0.184050 0.180797 0.178662 0.143164 0.166397 0.177864 0.191076 0.163081 -0.00000 -5.5415 2.0413 1.8723 6.1952 -119.1707 -139.0384 -142.1240 0.5563 1.4855 5.1169 14.2737 -5.5940 -8.6797 0.5563 1.4855 5.1169 -184.6310 9.2484 1.0739 11.3638 15.5974 14.2661 0.1063 10.7126 -5.2513 12.7617 -8000.2043 -2869.0797 -578.1552 -28.5054 25.7131 -24.9952 -35.6046 13.3457 9.9262 -1829.8957 -1477.9151 -539.0157 42.2341 28.4167 27.3689 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-03-16T00:00:00.000 0 Wavefunction azafenidin CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1814.7718867 RMSD=4.285e-10 Dipole=2.1835095,-0.6987902,0.8275482 Quadrupole=10.6004123,-5.2259819,-5.3744305,0.2160231,-1.2391554,-3.972122 PG=C01 [X(C15H13Cl2N3O2)] 0 0.213506259 2.8844155248 -1.2487407332 0 -4.7970492164 1.1663101043 -0.1976283726 0 1.2292465733 -1.8228675325 -1.2303055437 0 -3.5009996772 -1.2525504461 0.7589346253 0 3.0258548997 -0.6932897829 -0.2272457858 0 1.0634280515 0.1929210593 -0.0092367193 0 1.9498750058 1.0336181016 0.6585612993 0 5.4005790386 -1.172618473 0.1048675626 0 5.5868025036 0.3444397369 0.2603866114 0 4.1466761024 -1.4936619892 -0.7120559571 0 4.4142861806 0.9523179872 1.0504945293 0 3.1084671213 0.4760461158 0.4981589825 0 1.694866203 -0.9034728758 -0.5827117555 0 -0.3220476813 0.4609755765 -0.0568387966 0 -1.2007413985 -0.5249623139 0.3955323165 0 -0.8315042654 1.6547537684 -0.5721001242 0 -2.5805167819 -0.3406391205 0.3488171631 0 -2.2076413047 1.8648608017 -0.5942907382 0 -3.0729552205 0.8802039932 -0.1427922803 0 -3.0606383603 -2.5030332772 1.3034664968 0 -2.4157640673 -3.3741630423 0.3247468781 0 -1.8509927541 -4.0533678024 -0.4883078551 0 6.264811755 -1.6220913682 -0.3901689065 0 5.3208212664 -1.6326364497 1.0964300875 0 5.6470835874 0.8090607828 -0.7305614007 0 6.5262114987 0.5630304771 0.773220624 0 4.3082982074 -1.2634533953 -1.7708814528 0 3.8671457878 -2.5463766062 -0.6445298303 0 4.4312706595 2.043457074 1.0381675918 0 4.4830430667 0.6422271525 2.0999279131 0 -0.7740021657 -1.4525365325 0.7459491694 0 -2.6061363687 2.7909059269 -0.9847161295 0 -2.3921733189 -2.3257243614 2.1554916132 0 -3.9732834597 -2.9634147184 1.684412363 0 -1.3359148845 -4.6348862179 -1.214107226 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 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:.2135,2.8844,-1.2487;-4.797,1.1663,-.1976;1.2292,-1.8229,-1.2303;-3.501,-1.2526,.7589;3.0259,-.6933,-.2272;1.0634,.1929,-.0092;1.9499,1.0336,.6586;5.4006,-1.1726,.1049;5.5868,.3444,.2604;4.1467,-1.4937,-.7121;4.4143,.9523,1.0505;3.1085,.476,.4982;1.6949,-.9035,-.5827;-.322,.461,-.0568;-1.2007,-.525,.3955;-.8315,1.6548,-.5721;-2.5805,-.3406,.3488;-2.2076,1.8649,-.5943;-3.073,.8802,-.1428;-3.0606,-2.503,1.3035;-2.4158,-3.3742,.3247;-1.851,-4.0534,-.4883;6.2648,-1.6221,-.3902;5.3208,-1.6326,1.0964;5.6471,.8091,-.7306;6.5262,.563,.7732;4.3083,-1.2635,-1.7709;3.8671,-2.5464,-.6445;4.4313,2.0435,1.0382;4.483,.6422,2.0999;-.774,-1.4525,.7459;-2.6061,2.7909,-.9847;-2.3922,-2.3257,2.1555;-3.9733,-2.9634,1.6844;-1.3359,-4.6349,-1.2141; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/gas/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF2 gas 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 2029.3105367591 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 -0.0382957327 0.000000 5.400221 0.000000 4.815660 6.805722 0.000000 5.911244 2.906139 5.163097 0.000000 4.663982 8.040946 2.347313 6.624587 0.000000 3.082674 5.943751 2.362606 4.849070 2.164259 0.000000 3.174623 6.802327 3.499519 5.911741 2.219143 1.392305 0.000000 6.722909 10.466791 4.427813 8.925934 2.445275 4.548472 4.132967 0.000000 6.131986 10.426391 5.089959 9.240513 2.805908 4.533935 3.723003 1.536337 0.000000 5.909773 9.345069 2.981334 7.791591 1.460095 3.583983 3.618241 1.530590 2.529472 0.000000 5.163917 9.297973 4.800852 8.221813 2.503675 3.595548 2.496707 2.526329 1.539019 3.026717 0.000000 4.151229 7.966039 3.435704 6.836746 1.378544 2.125981 1.295743 2.850710 2.493191 2.534215 1.495685 0.000000 4.121422 6.824753 1.217155 5.377629 1.393580 1.389125 2.314759 3.778560 4.173161 2.525158 3.675128 2.251582 0.000000 2.753272 4.532434 2.999913 3.702350 3.545394 1.411971 2.449765 5.953422 5.918507 4.921322 4.888810 3.475152 2.491225 0.000000 4.040741 4.018168 3.198867 2.439802 4.275547 2.409493 3.524875 6.639381 6.844332 5.546170 5.842933 4.425136 3.079736 1.396000 0.000000 1.749845 4.013023 4.095580 4.165366 4.528957 2.458564 3.104256 6.876858 6.603379 5.891892 5.535752 4.249492 3.595439 1.396477 2.413257 0.000000 4.556285 2.735419 4.382343 1.359069 5.646912 3.700165 4.744362 8.028050 8.196478 6.907245 7.147822 5.749245 4.411737 2.430602 1.392816 2.808688 0.000000 2.707352 2.711152 5.080950 3.636241 5.836809 3.719888 4.421034 8.221929 7.987209 7.188247 6.883893 5.602077 4.784702 2.411475 2.775761 1.392261 2.427492 0.000000 4.005099 1.748532 5.195981 2.354777 6.299087 4.195219 5.088667 8.722167 8.685678 7.621180 7.582079 6.227692 5.109516 2.783996 2.401972 2.410049 1.405216 1.386423 0.000000 6.801352 4.328105 5.028493 1.433227 6.531742 5.098949 6.166770 8.648632 9.163752 7.551592 8.238807 6.897920 5.360139 4.258598 2.862923 5.076808 2.412016 4.838139 3.679417 0.000000 6.968410 5.153571 4.255680 2.422291 6.091223 4.994038 6.212791 8.123445 8.824580 6.904844 8.117557 6.735823 4.881093 4.386062 3.098263 5.348291 3.038090 5.323093 4.330142 1.460350 0.000000 7.278273 6.000732 3.874734 3.481769 5.928062 5.172458 6.452854 7.825335 8.673065 6.524890 8.165692 6.788590 4.743824 4.785722 3.695084 5.799054 3.875221 5.929912 5.094380 2.660307 1.200560 0.000000 7.593685 11.409515 5.109115 9.840126 3.373434 5.522117 5.174100 1.092696 2.179487 2.146300 3.482462 3.892791 4.630107 6.916429 7.586534 7.818473 8.968169 9.164222 9.670397 9.518849 8.884439 8.472722 0.000000 7.210288 10.577334 4.710719 8.836453 2.810936 4.762411 4.320176 1.095981 2.162994 2.160683 2.739691 3.114319 4.061865 6.128231 6.651991 7.172310 8.041102 8.471645 8.849041 8.429076 7.967632 7.733450 1.761024 0.000000 5.839467 10.463821 5.166631 9.495065 3.062878 4.680794 3.955937 2.164661 1.096122 2.748472 2.170823 2.839934 4.309832 6.017108 7.066853 6.535473 8.377367 7.926537 8.740115 9.535809 9.144537 8.939969 2.531394 3.066958 0.000000 7.023347 11.380805 6.145280 10.190265 3.851204 5.530933 4.601897 2.173987 1.092369 3.478249 2.165330 3.429898 5.227914 6.899135 7.812309 7.558950 9.161290 8.935605 9.647988 10.079167 9.780672 9.647805 2.489290 2.525546 1.759192 0.000000 5.851903 9.554383 3.175803 8.208850 2.086279 3.969081 4.091563 2.172501 2.888935 1.095550 3.589016 3.100645 2.893330 5.229885 5.965588 6.030803 7.266394 7.323127 7.856771 8.080186 7.352535 6.882259 2.421350 3.063164 2.677672 3.837660 0.000000 6.573253 9.436739 2.797340 7.611391 2.077457 3.970917 4.265013 2.190942 3.483233 1.091286 3.925982 3.319092 2.724289 5.190269 5.554397 6.303337 6.886535 7.507635 7.756172 7.196580 6.410904 5.915449 2.582209 2.445207 3.799282 4.330018 1.763285 0.000000 4.871006 9.351923 5.508847 8.594332 3.326597 3.982952 2.705772 3.486223 2.197011 3.956702 1.091341 2.120895 4.335845 5.128091 6.223288 5.517323 7.438029 6.839004 7.685130 8.767534 8.760220 8.886407 4.340307 3.782639 2.475952 2.578883 4.340684 4.921004 0.000000 5.871110 9.574630 5.268239 8.314649 3.053316 4.042798 2.940691 2.848825 2.165843 3.547170 1.096446 2.117248 4.166494 5.270047 6.047537 6.034017 7.343452 7.315662 7.885400 8.211829 8.177787 8.298650 3.808204 2.623716 3.065044 2.437409 4.318023 4.251890 1.758824 0.000000 4.874742 4.892198 2.838262 2.734352 3.995307 2.579532 3.688917 6.214080 6.627574 5.132304 5.726640 4.342165 2.856943 2.123737 1.079487 3.375769 2.158130 3.854438 3.393630 2.577416 2.562312 3.073698 7.131929 6.107548 6.966007 7.573399 5.674501 4.966908 6.277119 5.818747 0.000000 2.833520 2.838823 6.004780 4.493399 6.665786 4.600738 5.152248 9.000234 8.640586 8.002021 7.537163 6.341466 5.684071 3.392137 3.856838 2.147187 3.403754 1.081106 2.139518 5.785166 6.305475 6.903676 9.925812 9.313192 8.491640 9.563135 8.053899 8.396767 7.360424 8.024233 4.935456 0.000000 6.747142 4.849217 4.983088 2.081242 6.139814 4.792787 5.690287 8.140129 8.624689 7.188304 7.635082 6.391691 5.120981 4.116494 2.785626 5.071454 2.690745 5.015612 4.002943 1.097374 2.109836 3.204263 9.050905 7.816154 9.098672 9.475926 7.838440 6.860604 8.179092 7.488686 2.316839 6.007212 0.000000 7.767220 4.612515 6.071470 2.001654 7.602358 6.180564 7.218895 9.673221 10.215919 8.592845 9.278262 7.961676 6.442913 5.299993 3.910787 6.024127 3.256158 5.623364 4.350020 1.090867 2.107907 3.226891 10.531934 9.407288 10.612028 11.113302 9.133100 8.189641 9.804230 9.202324 3.660446 6.488878 1.768749 0.000000 7.677357 6.831293 3.806280 4.474448 5.961134 5.524154 6.814341 7.688130 8.654007 6.338624 8.331271 6.986130 4.848478 5.323063 4.415958 6.342411 4.736278 6.587169 5.880582 3.722586 2.263530 1.063134 8.217472 7.659257 8.867505 9.632281 6.598007 5.635435 9.106780 8.525903 3.779539 7.537140 4.219254 4.260393 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:-.1187,-3.0728,-.7531;4.8947,-1.2241,.0281;-1.1412,1.5926,-1.3688;3.6001,1.3013,.6542;-2.9309,.6084,-.212;-.9661,-.2385,.1138;-1.8478,-.9814,.8944;-5.3046,1.1266,.0646;-5.4878,-.3554,.4257;-4.0554,1.3347,-.7951;-4.3103,-.8494,1.2848;-3.0081,-.4516,.6659;-1.6021,.7693,-.5999;.4195,-.5095,.0957;1.2991,.5294,.4052;.928,-1.7619,-.2554;2.6789,.3414,.3766;2.3043,-1.972,-.2561;3.1705,-.9345,.0528;3.1608,2.6138,1.0261;2.5096,3.3434,-.0584;1.9396,3.9055,-.9531;-6.172,1.5041,-.4823;-5.2204,1.7171,.984;-5.5525,-.9503,-.4926;-6.4242,-.503,.9685;-4.2222,.9626,-1.8119;-3.7771,2.387,-.8727;-4.3258,-1.9321,1.4209;-4.3741,-.3997,2.2827;.8728,1.4956,.6287;2.7021,-2.9422,-.5193;2.497,2.5534,1.8979;4.0747,3.1224,1.3361;1.4199,4.3827,-1.7484; 0.4042215 0.1465332 0.1153933 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= 1.03D-06 NBF= 578 NBsUse= 576 1.00D-06 EigRej= 5.93D-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 -1814.77188667314 -1814.77188667307 0.000000000063 -1814.77188667 2 1.808971669699e+03 -8.329979946878e+03 2.676964149480e+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 4.3920 282.30 0.1480 0.000 87 88 0.68457 -1814.61048443 2 Singlet-A 4.6226 268.21 0.0013 0.000 85 89 -0.14124 86 88 0.54306 87 89 -0.41427 3 Singlet-A 4.9900 248.47 0.0945 0.000 85 89 -0.14627 86 88 0.38214 86 89 0.19086 87 89 0.51422 4 Singlet-A 5.1415 241.15 0.0192 0.000 86 90 0.11978 87 90 0.67074 5 Singlet-A 5.2148 237.75 0.0090 0.000 86 89 0.21096 86 91 -0.20959 86 92 0.11485 87 91 0.51454 87 92 -0.31612 6 Singlet-A 5.3797 230.47 0.0621 0.000 85 88 0.34151 86 88 -0.10356 86 89 0.53660 87 89 -0.12547 87 91 -0.16149 87 92 0.12059 7 Singlet-A 5.4286 228.39 0.0010 0.000 86 91 -0.12453 86 92 -0.13943 87 91 0.36202 87 92 0.55240 8 Singlet-A 5.5865 221.93 0.0034 0.000 86 90 0.56245 87 90 -0.13488 87 93 0.34235 9 Singlet-A 5.6084 221.07 0.0182 0.000 84 88 0.15724 85 88 0.10159 86 90 0.16569 86 91 0.49300 86 92 -0.24679 87 91 0.20633 87 92 -0.13942 87 93 -0.17121 87 94 0.12446 10 Singlet-A 5.6298 220.23 0.0068 0.000 84 88 0.59054 86 90 -0.16385 87 93 0.27063 87 94 -0.11017 PT13672.600S 2023-03-16T14:02:01.000 -101.55652 -101.55561 -19.17621 -19.09606 -14.39287 -14.37739 -14.34588 -10.30600 -10.26943 -10.26129 -10.25617 -10.24699 -10.24691 -10.24209 -10.23372 -10.20433 -10.20171 -10.20019 -10.19883 -10.19711 -10.18504 -10.18032 -9.47099 -9.47025 -7.23581 -7.23509 -7.22582 -7.22525 -7.22500 -7.22454 -1.10049 -1.09369 -1.02798 -0.96609 -0.91330 -0.88031 -0.86183 -0.83964 -0.82477 -0.80143 -0.77225 -0.76044 -0.75055 -0.71841 -0.68962 -0.65401 -0.64961 -0.63068 -0.60642 -0.58490 -0.57479 -0.54402 -0.53724 -0.51995 -0.51131 -0.50674 -0.49895 -0.49233 -0.48569 -0.47429 -0.46916 -0.45785 -0.45126 -0.43827 -0.43679 -0.42985 -0.41769 -0.41410 -0.40278 -0.38290 -0.37537 -0.37274 -0.36930 -0.36650 -0.35627 -0.35318 -0.33937 -0.32428 -0.32053 -0.31402 -0.30487 -0.29809 -0.28964 -0.27777 -0.26678 -0.24064 -0.22654 -0.04022 -0.02346 -0.01593 -0.00670 -0.00209 0.00270 0.00491 0.01021 0.01143 0.01427 0.02053 0.02144 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0.52113 0.52941 0.54253 0.54675 0.55042 0.55596 0.56909 0.57280 0.57547 0.58005 0.59245 0.59315 0.59895 0.60440 0.60943 0.61103 0.61823 0.62416 0.63189 0.63428 0.64680 0.65522 0.65614 0.65776 0.66458 0.67133 0.67367 0.67637 0.68863 0.68915 0.69823 0.70313 0.70534 0.70943 0.71768 0.71931 0.72046 0.72674 0.72921 0.73218 0.74063 0.75107 0.76004 0.77120 0.77810 0.78752 0.79229 0.80726 0.82404 0.82685 0.83504 0.83942 0.84991 0.85992 0.87299 0.87717 0.88123 0.88751 0.89018 0.89762 0.90359 0.90584 0.91668 0.92481 0.93566 0.93713 0.94393 0.95262 0.95755 0.97183 0.97828 0.98334 0.98814 1.00223 1.00681 1.01537 1.01926 1.03230 1.03306 1.04195 1.04824 1.05602 1.05689 1.07860 1.08953 1.09921 1.10521 1.11016 1.12539 1.13152 1.14747 1.15402 1.16146 1.18068 1.19100 1.19287 1.20383 1.20624 1.22079 1.22793 1.24021 1.24803 1.25817 1.27013 1.27778 1.28608 1.29335 1.30016 1.31477 1.32638 1.33222 1.33832 1.36134 1.36201 1.38263 1.39264 1.40467 1.43602 1.43778 1.44566 1.45373 1.46091 1.47359 1.48281 1.49631 1.50893 1.52249 1.53372 1.55183 1.55803 1.56246 1.56701 1.57745 1.58477 1.58837 1.59220 1.60339 1.61104 1.61685 1.62833 1.63197 1.64240 1.64892 1.65624 1.65939 1.67055 1.68281 1.68503 1.71092 1.72132 1.72497 1.72796 1.74572 1.75219 1.75892 1.76723 1.77801 1.78448 1.78620 1.79848 1.81571 1.82426 1.84492 1.85381 1.87232 1.88750 1.89496 1.90576 1.91336 1.92684 1.94833 1.95997 1.96982 1.99439 1.99833 2.00308 2.00764 2.00957 2.03671 2.04421 2.04632 2.05494 2.08715 2.09220 2.11440 2.12659 2.15377 2.16389 2.16475 2.19192 2.19929 2.20891 2.22689 2.23250 2.24847 2.26749 2.27666 2.28132 2.28726 2.30052 2.30490 2.31213 2.36768 2.38794 2.40586 2.41572 2.42818 2.43259 2.44656 2.46587 2.46965 2.47878 2.50505 2.51560 2.52877 2.53964 2.55763 2.56319 2.57017 2.58295 2.59897 2.60378 2.61337 2.62552 2.63468 2.64081 2.65124 2.66019 2.66593 2.67215 2.68634 2.69985 2.71038 2.71701 2.73581 2.74476 2.75382 2.76215 2.76806 2.77012 2.78089 2.78998 2.79356 2.82040 2.82669 2.84187 2.85502 2.87059 2.88441 2.89054 2.89489 2.91019 2.92803 2.93292 2.94835 2.96419 2.97155 2.98263 2.99809 3.00586 3.01316 3.04643 3.06216 3.06931 3.07159 3.09511 3.11336 3.12866 3.16570 3.19625 3.19998 3.23055 3.25145 3.27541 3.30472 3.33179 3.36000 3.38721 3.39622 3.41226 3.43361 3.48123 3.51547 3.54593 3.54995 3.57604 3.62079 3.64883 3.71231 3.75085 3.77514 3.79110 3.81631 3.83247 3.84735 3.85333 3.90720 3.95432 3.98864 4.00806 4.01333 4.04515 4.07671 4.11719 4.14603 4.16191 4.20840 4.22187 4.24528 4.30362 4.62968 4.77042 4.83838 4.97168 5.05389 5.09443 5.11744 5.28541 5.38759 5.50372 5.79067 5.83588 9.79944 9.82566 23.50575 23.56375 23.80781 23.86131 23.86591 23.88000 23.89258 23.89756 23.91448 23.93161 23.94215 23.99908 24.07023 24.13209 25.13284 25.85139 25.89003 26.16828 26.33940 26.64544 26.71577 35.49533 35.54800 35.67848 49.96128 50.06657 215.79303 215.82472 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 0.331953 0.318255 -0.350127 -0.007778 -0.128256 0.347307 -0.093350 -0.432559 -0.277613 -0.073152 -0.404804 0.052153 0.143052 -1.212822 0.346879 0.552686 -1.927426 -0.054254 1.048947 -0.413978 1.237364 -1.211077 0.165004 0.163297 0.159378 0.158470 0.177360 0.184050 0.180797 0.178662 0.143164 0.166397 0.177864 0.191076 0.163081 -0.00000 -5.5415 2.0413 1.8723 6.1952 -119.1707 -139.0384 -142.1240 0.5563 1.4855 5.1169 14.2737 -5.5940 -8.6797 0.5563 1.4855 5.1169 -184.6310 9.2484 1.0739 11.3638 15.5974 14.2661 0.1063 10.7126 -5.2513 12.7617 -8000.2043 -2869.0797 -578.1552 -28.5054 25.7131 -24.9952 -35.6046 13.3457 9.9262 -1829.8957 -1477.9151 -539.0157 42.2341 28.4167 27.3689 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-03-16T00:00:00.000 0 Electronic spectrum azafenidinCONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1814.7718867 RMSD=4.142e-10 PG=C01 [X(C15H13Cl2N3O2)] 0 0.213506259 2.8844155248 -1.2487407332 0 -4.7970492164 1.1663101043 -0.1976283726 0 1.2292465733 -1.8228675325 -1.2303055437 0 -3.5009996772 -1.2525504461 0.7589346253 0 3.0258548997 -0.6932897829 -0.2272457858 0 1.0634280515 0.1929210593 -0.0092367193 0 1.9498750058 1.0336181016 0.6585612993 0 5.4005790386 -1.172618473 0.1048675626 0 5.5868025036 0.3444397369 0.2603866114 0 4.1466761024 -1.4936619892 -0.7120559571 0 4.4142861806 0.9523179872 1.0504945293 0 3.1084671213 0.4760461158 0.4981589825 0 1.694866203 -0.9034728758 -0.5827117555 0 -0.3220476813 0.4609755765 -0.0568387966 0 -1.2007413985 -0.5249623139 0.3955323165 0 -0.8315042654 1.6547537684 -0.5721001242 0 -2.5805167819 -0.3406391205 0.3488171631 0 -2.2076413047 1.8648608017 -0.5942907382 0 -3.0729552205 0.8802039932 -0.1427922803 0 -3.0606383603 -2.5030332772 1.3034664968 0 -2.4157640673 -3.3741630423 0.3247468781 0 -1.8509927541 -4.0533678024 -0.4883078551 0 6.264811755 -1.6220913682 -0.3901689065 0 5.3208212664 -1.6326364497 1.0964300875 0 5.6470835874 0.8090607828 -0.7305614007 0 6.5262114987 0.5630304771 0.773220624 0 4.3082982074 -1.2634533953 -1.7708814528 0 3.8671457878 -2.5463766062 -0.6445298303 0 4.4312706595 2.043457074 1.0381675918 0 4.4830430667 0.6422271525 2.0999279131 0 -0.7740021657 -1.4525365325 0.7459491694 0 -2.6061363687 2.7909059269 -0.9847161295 0 -2.3921733189 -2.3257243614 2.1554916132 0 -3.9732834597 -2.9634147184 1.684412363 0 -1.3359148845 -4.6348862179 -1.214107226 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 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:.2135,2.8844,-1.2487;-4.797,1.1663,-.1976;1.2292,-1.8229,-1.2303;-3.501,-1.2526,.7589;3.0259,-.6933,-.2272;1.0634,.1929,-.0092;1.9499,1.0336,.6586;5.4006,-1.1726,.1049;5.5868,.3444,.2604;4.1467,-1.4937,-.7121;4.4143,.9523,1.0505;3.1085,.476,.4982;1.6949,-.9035,-.5827;-.322,.461,-.0568;-1.2007,-.525,.3955;-.8315,1.6548,-.5721;-2.5805,-.3406,.3488;-2.2076,1.8649,-.5943;-3.073,.8802,-.1428;-3.0606,-2.503,1.3035;-2.4158,-3.3742,.3247;-1.851,-4.0534,-.4883;6.2648,-1.6221,-.3902;5.3208,-1.6326,1.0964;5.6471,.8091,-.7306;6.5262,.563,.7732;4.3083,-1.2635,-1.7709;3.8671,-2.5464,-.6445;4.4313,2.0435,1.0382;4.483,.6422,2.0999;-.774,-1.4525,.7459;-2.6061,2.7909,-.9847;-2.3922,-2.3257,2.1555;-3.9733,-2.9634,1.6844;-1.3359,-4.6349,-1.2141; oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/azafenidin/gaussian/gas/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point azafenidin CONF2 gas 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 2029.3105367591 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 -0.0382957327 0.000000 5.400221 0.000000 4.815660 6.805722 0.000000 5.911244 2.906139 5.163097 0.000000 4.663982 8.040946 2.347313 6.624587 0.000000 3.082674 5.943751 2.362606 4.849070 2.164259 0.000000 3.174623 6.802327 3.499519 5.911741 2.219143 1.392305 0.000000 6.722909 10.466791 4.427813 8.925934 2.445275 4.548472 4.132967 0.000000 6.131986 10.426391 5.089959 9.240513 2.805908 4.533935 3.723003 1.536337 0.000000 5.909773 9.345069 2.981334 7.791591 1.460095 3.583983 3.618241 1.530590 2.529472 0.000000 5.163917 9.297973 4.800852 8.221813 2.503675 3.595548 2.496707 2.526329 1.539019 3.026717 0.000000 4.151229 7.966039 3.435704 6.836746 1.378544 2.125981 1.295743 2.850710 2.493191 2.534215 1.495685 0.000000 4.121422 6.824753 1.217155 5.377629 1.393580 1.389125 2.314759 3.778560 4.173161 2.525158 3.675128 2.251582 0.000000 2.753272 4.532434 2.999913 3.702350 3.545394 1.411971 2.449765 5.953422 5.918507 4.921322 4.888810 3.475152 2.491225 0.000000 4.040741 4.018168 3.198867 2.439802 4.275547 2.409493 3.524875 6.639381 6.844332 5.546170 5.842933 4.425136 3.079736 1.396000 0.000000 1.749845 4.013023 4.095580 4.165366 4.528957 2.458564 3.104256 6.876858 6.603379 5.891892 5.535752 4.249492 3.595439 1.396477 2.413257 0.000000 4.556285 2.735419 4.382343 1.359069 5.646912 3.700165 4.744362 8.028050 8.196478 6.907245 7.147822 5.749245 4.411737 2.430602 1.392816 2.808688 0.000000 2.707352 2.711152 5.080950 3.636241 5.836809 3.719888 4.421034 8.221929 7.987209 7.188247 6.883893 5.602077 4.784702 2.411475 2.775761 1.392261 2.427492 0.000000 4.005099 1.748532 5.195981 2.354777 6.299087 4.195219 5.088667 8.722167 8.685678 7.621180 7.582079 6.227692 5.109516 2.783996 2.401972 2.410049 1.405216 1.386423 0.000000 6.801352 4.328105 5.028493 1.433227 6.531742 5.098949 6.166770 8.648632 9.163752 7.551592 8.238807 6.897920 5.360139 4.258598 2.862923 5.076808 2.412016 4.838139 3.679417 0.000000 6.968410 5.153571 4.255680 2.422291 6.091223 4.994038 6.212791 8.123445 8.824580 6.904844 8.117557 6.735823 4.881093 4.386062 3.098263 5.348291 3.038090 5.323093 4.330142 1.460350 0.000000 7.278273 6.000732 3.874734 3.481769 5.928062 5.172458 6.452854 7.825335 8.673065 6.524890 8.165692 6.788590 4.743824 4.785722 3.695084 5.799054 3.875221 5.929912 5.094380 2.660307 1.200560 0.000000 7.593685 11.409515 5.109115 9.840126 3.373434 5.522117 5.174100 1.092696 2.179487 2.146300 3.482462 3.892791 4.630107 6.916429 7.586534 7.818473 8.968169 9.164222 9.670397 9.518849 8.884439 8.472722 0.000000 7.210288 10.577334 4.710719 8.836453 2.810936 4.762411 4.320176 1.095981 2.162994 2.160683 2.739691 3.114319 4.061865 6.128231 6.651991 7.172310 8.041102 8.471645 8.849041 8.429076 7.967632 7.733450 1.761024 0.000000 5.839467 10.463821 5.166631 9.495065 3.062878 4.680794 3.955937 2.164661 1.096122 2.748472 2.170823 2.839934 4.309832 6.017108 7.066853 6.535473 8.377367 7.926537 8.740115 9.535809 9.144537 8.939969 2.531394 3.066958 0.000000 7.023347 11.380805 6.145280 10.190265 3.851204 5.530933 4.601897 2.173987 1.092369 3.478249 2.165330 3.429898 5.227914 6.899135 7.812309 7.558950 9.161290 8.935605 9.647988 10.079167 9.780672 9.647805 2.489290 2.525546 1.759192 0.000000 5.851903 9.554383 3.175803 8.208850 2.086279 3.969081 4.091563 2.172501 2.888935 1.095550 3.589016 3.100645 2.893330 5.229885 5.965588 6.030803 7.266394 7.323127 7.856771 8.080186 7.352535 6.882259 2.421350 3.063164 2.677672 3.837660 0.000000 6.573253 9.436739 2.797340 7.611391 2.077457 3.970917 4.265013 2.190942 3.483233 1.091286 3.925982 3.319092 2.724289 5.190269 5.554397 6.303337 6.886535 7.507635 7.756172 7.196580 6.410904 5.915449 2.582209 2.445207 3.799282 4.330018 1.763285 0.000000 4.871006 9.351923 5.508847 8.594332 3.326597 3.982952 2.705772 3.486223 2.197011 3.956702 1.091341 2.120895 4.335845 5.128091 6.223288 5.517323 7.438029 6.839004 7.685130 8.767534 8.760220 8.886407 4.340307 3.782639 2.475952 2.578883 4.340684 4.921004 0.000000 5.871110 9.574630 5.268239 8.314649 3.053316 4.042798 2.940691 2.848825 2.165843 3.547170 1.096446 2.117248 4.166494 5.270047 6.047537 6.034017 7.343452 7.315662 7.885400 8.211829 8.177787 8.298650 3.808204 2.623716 3.065044 2.437409 4.318023 4.251890 1.758824 0.000000 4.874742 4.892198 2.838262 2.734352 3.995307 2.579532 3.688917 6.214080 6.627574 5.132304 5.726640 4.342165 2.856943 2.123737 1.079487 3.375769 2.158130 3.854438 3.393630 2.577416 2.562312 3.073698 7.131929 6.107548 6.966007 7.573399 5.674501 4.966908 6.277119 5.818747 0.000000 2.833520 2.838823 6.004780 4.493399 6.665786 4.600738 5.152248 9.000234 8.640586 8.002021 7.537163 6.341466 5.684071 3.392137 3.856838 2.147187 3.403754 1.081106 2.139518 5.785166 6.305475 6.903676 9.925812 9.313192 8.491640 9.563135 8.053899 8.396767 7.360424 8.024233 4.935456 0.000000 6.747142 4.849217 4.983088 2.081242 6.139814 4.792787 5.690287 8.140129 8.624689 7.188304 7.635082 6.391691 5.120981 4.116494 2.785626 5.071454 2.690745 5.015612 4.002943 1.097374 2.109836 3.204263 9.050905 7.816154 9.098672 9.475926 7.838440 6.860604 8.179092 7.488686 2.316839 6.007212 0.000000 7.767220 4.612515 6.071470 2.001654 7.602358 6.180564 7.218895 9.673221 10.215919 8.592845 9.278262 7.961676 6.442913 5.299993 3.910787 6.024127 3.256158 5.623364 4.350020 1.090867 2.107907 3.226891 10.531934 9.407288 10.612028 11.113302 9.133100 8.189641 9.804230 9.202324 3.660446 6.488878 1.768749 0.000000 7.677357 6.831293 3.806280 4.474448 5.961134 5.524154 6.814341 7.688130 8.654007 6.338624 8.331271 6.986130 4.848478 5.323063 4.415958 6.342411 4.736278 6.587169 5.880582 3.722586 2.263530 1.063134 8.217472 7.659257 8.867505 9.632281 6.598007 5.635435 9.106780 8.525903 3.779539 7.537140 4.219254 4.260393 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:-.1187,-3.0728,-.7531;4.8947,-1.2241,.0281;-1.1412,1.5926,-1.3688;3.6001,1.3013,.6542;-2.9309,.6084,-.212;-.9661,-.2385,.1138;-1.8478,-.9814,.8944;-5.3046,1.1266,.0646;-5.4878,-.3554,.4257;-4.0554,1.3347,-.7951;-4.3103,-.8494,1.2848;-3.0081,-.4516,.6659;-1.6021,.7693,-.5999;.4195,-.5095,.0957;1.2991,.5294,.4052;.928,-1.7619,-.2554;2.6789,.3414,.3766;2.3043,-1.972,-.2561;3.1705,-.9345,.0528;3.1608,2.6138,1.0261;2.5096,3.3434,-.0584;1.9396,3.9055,-.9531;-6.172,1.5041,-.4823;-5.2204,1.7171,.984;-5.5525,-.9503,-.4926;-6.4242,-.503,.9685;-4.2222,.9626,-1.8119;-3.7771,2.387,-.8727;-4.3258,-1.9321,1.4209;-4.3741,-.3997,2.2827;.8728,1.4956,.6287;2.7021,-2.9422,-.5193;2.497,2.5534,1.8979;4.0747,3.1224,1.3361;1.4199,4.3827,-1.7484; 0.4042215 0.1465332 0.1153933 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= 1.18D-06 NBF= 991 NBsUse= 987 1.00D-06 EigRej= 6.59D-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= 1102 1102 1102 1102 1102 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1814.77537495190 -1814.84503820569 -0.069663253797 -1814.84486743811 0.000170767588 -1814.84547604297 -0.000608604864 -1814.84551745213 -0.000041409164 -1814.84552383217 -0.000006380042 -1814.84552520040 -0.000001368226 -1814.84552526621 -0.000000065807 -1814.84552528419 -0.000000017983 -1814.84552528557 -0.000000001381 -1814.84552528565 -0.000000000077 -1814.84552528557 0.000000000076 -1814.84552528549 0.000000000078 -1814.84552529 13 1.808629661995e+03 -8.330089982107e+03 2.677342553799e+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. PT13203.700S 2023-03-16T14:29:34.000 -101.55482 -101.55350 -19.17623 -19.09451 -14.39117 -14.37579 -14.34444 -10.30258 -10.26736 -10.25897 -10.25393 -10.24459 -10.24433 -10.23951 -10.23165 -10.20275 -10.19945 -10.19852 -10.19738 -10.19489 -10.18475 -10.17992 -9.46943 -9.46823 -7.23349 -7.23231 -7.22466 -7.22410 -7.22339 -7.22292 -1.09638 -1.09061 -1.02379 -0.96315 -0.91001 -0.87712 -0.85875 -0.83758 -0.82235 -0.79915 -0.77026 -0.75795 -0.74805 -0.71610 -0.68759 -0.65190 -0.64725 -0.62839 -0.60410 -0.58314 -0.57242 -0.54250 -0.53518 -0.51793 -0.50967 -0.50525 -0.49693 -0.49038 -0.48430 -0.47250 -0.46820 -0.45640 -0.44922 -0.43685 -0.43504 -0.42899 -0.41533 -0.41300 -0.40095 -0.38238 -0.37467 -0.37176 -0.36854 -0.36539 -0.35545 -0.35302 -0.33858 -0.32360 -0.31991 -0.31328 -0.30426 -0.29756 -0.28910 -0.27679 -0.26609 -0.23996 -0.22568 -0.04073 -0.02413 -0.01670 -0.00718 -0.00348 0.00218 0.00414 0.00942 0.01015 0.01326 0.01954 0.02004 0.02609 0.02993 0.03718 0.03958 0.04364 0.04761 0.05228 0.05276 0.05496 0.05778 0.06413 0.06643 0.06865 0.07484 0.08311 0.08509 0.08717 0.08757 0.09119 0.09425 0.09645 0.09987 0.10477 0.11104 0.11277 0.11479 0.11837 0.12075 0.12675 0.12776 0.13019 0.13640 0.13765 0.13857 0.14431 0.14614 0.15059 0.15567 0.15652 0.15739 0.16381 0.16510 0.16695 0.17056 0.17406 0.17628 0.17950 0.18185 0.18557 0.18665 0.18953 0.19119 0.19483 0.19789 0.20133 0.20173 0.20554 0.20733 0.20884 0.21161 0.21415 0.21591 0.21774 0.22003 0.22619 0.22794 0.22972 0.23368 0.23598 0.23750 0.23838 0.24285 0.24586 0.24899 0.25201 0.25296 0.25740 0.25849 0.26126 0.26390 0.27190 0.27747 0.27964 0.28220 0.28543 0.28736 0.29000 0.29552 0.29810 0.30050 0.30160 0.30404 0.30919 0.31224 0.31878 0.32045 0.32474 0.32736 0.32938 0.33828 0.33896 0.34190 0.34532 0.34937 0.35516 0.35733 0.36209 0.36597 0.36846 0.37095 0.37490 0.37845 0.38102 0.38168 0.38446 0.39036 0.39084 0.39872 0.40606 0.40941 0.41222 0.41748 0.41892 0.42018 0.42303 0.43180 0.43458 0.44220 0.44488 0.45105 0.45430 0.45703 0.46055 0.46629 0.47013 0.47326 0.47462 0.48346 0.48853 0.49208 0.49343 0.50124 0.50408 0.50707 0.51232 0.51842 0.52106 0.52221 0.52813 0.52881 0.53341 0.53683 0.54113 0.54572 0.54754 0.55216 0.55593 0.55736 0.56295 0.56836 0.57103 0.57444 0.57679 0.58072 0.58446 0.58689 0.59355 0.59675 0.59854 0.60199 0.60558 0.61480 0.61758 0.62173 0.62368 0.62841 0.63171 0.63392 0.63812 0.64875 0.64974 0.65245 0.65550 0.66281 0.66491 0.66736 0.66999 0.67322 0.67904 0.68415 0.68597 0.69245 0.69691 0.69756 0.70207 0.70896 0.72154 0.72477 0.72802 0.72938 0.73149 0.73861 0.75095 0.75844 0.76098 0.76714 0.77427 0.77852 0.78265 0.78433 0.79646 0.79880 0.79964 0.80529 0.80670 0.81768 0.82334 0.82880 0.83672 0.83775 0.84658 0.85098 0.85574 0.85823 0.86696 0.87093 0.87736 0.88610 0.89158 0.89939 0.90163 0.90993 0.91318 0.92162 0.93307 0.93746 0.94262 0.94516 0.95037 0.95749 0.96938 0.97244 0.97508 0.98161 0.98908 0.99579 1.00027 1.00280 1.01842 1.02206 1.03343 1.03441 1.04605 1.05206 1.05389 1.05914 1.07000 1.07451 1.07924 1.09152 1.09250 1.10306 1.10704 1.11494 1.11872 1.12302 1.12676 1.12941 1.13379 1.14041 1.14417 1.14548 1.14614 1.15067 1.15879 1.16442 1.16761 1.17117 1.17762 1.18421 1.18613 1.18867 1.19537 1.19885 1.20738 1.20882 1.21676 1.21852 1.22322 1.22812 1.23502 1.24143 1.24619 1.25222 1.26054 1.26474 1.27596 1.27796 1.28486 1.28776 1.29093 1.29903 1.30313 1.30412 1.31188 1.31555 1.32281 1.32535 1.33055 1.33379 1.33701 1.34399 1.34783 1.35294 1.35894 1.36181 1.36744 1.37255 1.38055 1.38790 1.39059 1.39820 1.40169 1.40490 1.40872 1.41574 1.42273 1.42735 1.42994 1.43860 1.44606 1.44679 1.45243 1.46135 1.46831 1.47127 1.48068 1.48847 1.49208 1.49662 1.50232 1.50254 1.51501 1.52256 1.53205 1.53670 1.54538 1.55072 1.55533 1.56079 1.56543 1.56762 1.57402 1.58450 1.59438 1.60007 1.60395 1.60659 1.61598 1.62560 1.62833 1.63147 1.64027 1.64717 1.66008 1.66607 1.67316 1.67976 1.68787 1.69156 1.70158 1.71646 1.72192 1.72666 1.73901 1.74426 1.75839 1.76512 1.77390 1.78784 1.79004 1.79706 1.80553 1.80954 1.81517 1.82862 1.83335 1.84801 1.86371 1.86597 1.88311 1.88513 1.89440 1.90185 1.90976 1.91832 1.93586 1.93715 1.94533 1.95638 1.96314 1.97104 1.97871 1.99240 1.99680 2.00153 2.00954 2.02264 2.03136 2.03298 2.04352 2.05277 2.05778 2.07409 2.07994 2.08792 2.10127 2.10561 2.11203 2.12114 2.13114 2.13375 2.14021 2.15138 2.16105 2.16867 2.18661 2.19367 2.20387 2.21438 2.21847 2.22350 2.23739 2.24698 2.25811 2.26829 2.27629 2.28602 2.29147 2.29348 2.31585 2.31731 2.32315 2.33991 2.34311 2.36297 2.37311 2.38840 2.39746 2.39987 2.41294 2.41491 2.43594 2.43985 2.45420 2.45857 2.46882 2.48575 2.49805 2.51563 2.53226 2.54435 2.54880 2.57067 2.58417 2.60122 2.62230 2.62513 2.63261 2.64646 2.65754 2.66294 2.66904 2.68021 2.69306 2.71678 2.72248 2.73327 2.74489 2.75473 2.75820 2.76752 2.77228 2.77778 2.79395 2.80407 2.81344 2.82299 2.82838 2.83694 2.85168 2.86099 2.87143 2.87823 2.87974 2.88984 2.89391 2.89609 2.90686 2.91426 2.91806 2.92440 2.93260 2.93619 2.94535 2.95281 2.96084 2.96923 2.97373 2.98186 2.98352 2.99230 3.00008 3.01210 3.02013 3.02412 3.02727 3.03142 3.04224 3.04662 3.05362 3.05838 3.07022 3.07388 3.08822 3.09339 3.12524 3.12880 3.13194 3.13774 3.15346 3.15739 3.15958 3.16652 3.17309 3.18109 3.18629 3.19521 3.20616 3.21455 3.21796 3.22656 3.22826 3.24096 3.24314 3.25362 3.26075 3.27604 3.28176 3.28844 3.30413 3.31557 3.31838 3.32204 3.33267 3.33805 3.34217 3.36407 3.37707 3.38647 3.39129 3.40747 3.41169 3.41852 3.42402 3.44323 3.45541 3.47007 3.47910 3.48923 3.49455 3.50105 3.51334 3.52737 3.53676 3.55663 3.55829 3.57909 3.60051 3.61353 3.62060 3.62621 3.64463 3.64700 3.66615 3.66824 3.67961 3.68556 3.69961 3.71191 3.72100 3.73644 3.74629 3.75169 3.75612 3.78366 3.79957 3.80678 3.81202 3.83149 3.83955 3.85442 3.87309 3.88080 3.89543 3.90549 3.90993 3.91998 3.93798 3.94470 3.95119 3.98006 3.98205 3.99883 4.01127 4.01665 4.02463 4.05351 4.06166 4.06462 4.08310 4.08360 4.09253 4.11857 4.13870 4.15362 4.16356 4.18498 4.19157 4.20051 4.21712 4.22429 4.23997 4.24648 4.25218 4.27395 4.28537 4.30424 4.30800 4.32082 4.32834 4.33552 4.33882 4.34998 4.35692 4.36414 4.37302 4.38122 4.38678 4.39094 4.39802 4.40786 4.42440 4.43898 4.44602 4.46148 4.47636 4.49599 4.49957 4.51703 4.52724 4.53403 4.54386 4.55756 4.55949 4.56629 4.58871 4.60994 4.62043 4.63371 4.63908 4.65356 4.66041 4.66275 4.68330 4.68663 4.70373 4.71228 4.72994 4.74294 4.75530 4.76691 4.77841 4.78905 4.80422 4.81383 4.83822 4.88543 4.90879 4.94715 4.96343 4.99513 5.03963 5.08502 5.09853 5.13256 5.13748 5.16320 5.16627 5.17397 5.19094 5.20955 5.21243 5.23895 5.24371 5.25706 5.27075 5.27632 5.28906 5.30067 5.30339 5.36920 5.38407 5.39245 5.41144 5.42042 5.43132 5.49144 5.50979 5.53522 5.55474 5.57629 5.59549 5.62132 5.64267 5.64965 5.68050 5.70611 5.71103 5.73774 5.77449 5.78523 5.79845 5.81514 5.83097 5.85236 5.85684 5.87570 5.91383 5.92046 5.95933 5.98055 6.00564 6.02101 6.03573 6.14002 6.15903 6.26498 6.31621 6.39086 6.39358 6.41641 6.55506 6.58065 6.65272 6.82521 6.93336 7.00994 7.03420 7.04588 7.12152 7.12769 7.12944 7.14382 7.14925 7.17608 7.19623 7.19759 7.21893 7.24576 7.28295 7.29550 7.30138 7.31160 7.31840 7.32539 7.34249 7.35623 7.36710 7.37746 7.40051 7.41239 7.42062 7.43004 7.43923 7.45870 7.47240 7.48997 7.49936 7.52767 7.54713 7.56525 7.59191 7.61031 7.62409 7.65223 7.66379 7.66814 7.70014 7.74612 7.76471 7.80340 7.85474 7.88259 7.91375 7.93757 7.94306 7.97325 7.97733 8.00082 8.01904 8.02405 8.03948 8.12555 8.13856 8.16604 8.23646 8.27345 8.27745 8.30077 8.31358 8.35539 8.38105 8.40176 8.45233 8.45855 8.47629 8.49028 8.52766 8.53712 8.63631 8.79800 9.35950 10.07866 10.11058 10.21878 10.48131 10.54244 10.54979 10.60889 10.66944 10.72925 10.78756 10.83418 11.06168 11.11066 11.32159 11.42635 11.53244 12.24652 14.42459 14.43554 14.48146 14.49901 14.56518 14.71662 14.90178 15.04608 15.08766 15.12672 23.98245 24.03227 24.28068 24.42525 24.48268 24.49008 24.64258 24.93305 24.94987 25.14196 25.24423 25.32258 25.40744 25.76164 26.07589 26.21088 26.94499 27.04221 27.28065 28.35675 28.48490 36.09447 36.22799 36.30630 50.26705 50.50395 216.08468 216.12789 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 -0.463495 -0.359597 -0.788806 -0.662413 -0.847807 -0.358473 -0.707733 -0.313906 -0.220903 0.072253 -0.034236 0.716421 1.019107 -0.189557 -0.392626 0.991924 -0.317259 -0.299865 1.237742 -0.264287 0.269814 -0.247060 0.142033 0.161037 0.172755 0.131876 0.156729 0.162076 0.152371 0.175165 0.157060 0.153666 0.191935 0.164349 0.239710 -0.00000 -5.4121 1.9988 1.8769 6.0670 -118.7643 -139.1164 -141.6718 0.7568 1.4616 4.9924 14.4199 -5.9322 -8.4877 0.7568 1.4616 4.9924 -179.9001 8.0037 0.9506 10.9321 16.1243 14.5325 0.6758 10.1946 -4.7852 12.2045 -7986.7331 -2872.0995 -576.9093 -20.7445 26.6827 -26.8890 -35.5735 13.4865 10.0744 -1829.9483 -1475.7128 -539.3087 42.8478 27.8213 26.1042 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR APULGAR 2023-03-16T00:00:00.000 0 Single Point azafenidin CONF2 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1814.8455253 RMSD=4.213e-09 Dipole=2.1326012,-0.6819143,0.8273456 Quadrupole=10.7095235,-5.4456719,-5.2638516,0.3663596,-1.2416155,-3.830677 PG=C01 [X(C15H13Cl2N3O2)] 0 0.213506259 2.8844155248 -1.2487407332 0 -4.7970492164 1.1663101043 -0.1976283726 0 1.2292465733 -1.8228675325 -1.2303055437 0 -3.5009996772 -1.2525504461 0.7589346253 0 3.0258548997 -0.6932897829 -0.2272457858 0 1.0634280515 0.1929210593 -0.0092367193 0 1.9498750058 1.0336181016 0.6585612993 0 5.4005790386 -1.172618473 0.1048675626 0 5.5868025036 0.3444397369 0.2603866114 0 4.1466761024 -1.4936619892 -0.7120559571 0 4.4142861806 0.9523179872 1.0504945293 0 3.1084671213 0.4760461158 0.4981589825 0 1.694866203 -0.9034728758 -0.5827117555 0 -0.3220476813 0.4609755765 -0.0568387966 0 -1.2007413985 -0.5249623139 0.3955323165 0 -0.8315042654 1.6547537684 -0.5721001242 0 -2.5805167819 -0.3406391205 0.3488171631 0 -2.2076413047 1.8648608017 -0.5942907382 0 -3.0729552205 0.8802039932 -0.1427922803 0 -3.0606383603 -2.5030332772 1.3034664968 0 -2.4157640673 -3.3741630423 0.3247468781 0 -1.8509927541 -4.0533678024 -0.4883078551 0 6.264811755 -1.6220913682 -0.3901689065 0 5.3208212664 -1.6326364497 1.0964300875 0 5.6470835874 0.8090607828 -0.7305614007 0 6.5262114987 0.5630304771 0.773220624 0 4.3082982074 -1.2634533953 -1.7708814528 0 3.8671457878 -2.5463766062 -0.6445298303 0 4.4312706595 2.043457074 1.0381675918 0 4.4830430667 0.6422271525 2.0999279131 0 -0.7740021657 -1.4525365325 0.7459491694 0 -2.6061363687 2.7909059269 -0.9847161295 0 -2.3921733189 -2.3257243614 2.1554916132 0 -3.9732834597 -2.9634147184 1.684412363 0 -1.3359148845 -4.6348862179 -1.214107226