Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization metazachlor CONF28 gas EM64L-G16RevC.01 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 35 35 73 73 522 (5D, 7F) 6-311+G(d,p) 99 99 C1[X(C14H16ClN3O)] C1[X(C14H16ClN3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 261.6222999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.32,-2.9713,-1.3024;-.0603,-2.5263,.2727;.0632,-.2899,.5733;-2.3507,-.1922,.7496;-2.9564,.9903,.6628;.6933,.9522,.2722;-1.0938,-.2991,1.441;.3484,1.6519,-.8868;1.6469,1.4428,1.1721;.5036,-1.4812,.0624;.9921,2.8617,-1.1338;2.2589,2.6569,.8928;-.6937,1.1615,-1.848;2.0074,.6758,2.4118;1.9336,3.3626,-.2543;-3.0134,-1.1652,.0868;1.7647,-1.3775,-.789;-4.1226,-.5745,-.4613;-4.0322,.7718,-.0637;-1.0381,.5559,2.1107;-1.0898,-1.2143,2.0294;.7431,3.4185,-2.0287;3.0002,3.0502,1.5769;-.4835,1.514,-2.857;-.7759,.0766,-1.8856;-1.6769,1.5391,-1.5649;2.8472,1.1425,2.9235;1.1799,.6363,3.1224;2.2873,-.3562,2.1972;2.42,4.3062,-.464;-2.647,-2.1775,.0556;1.5765,-.7731,-1.6769;2.5678,-.8877,-.238;-4.8904,-1.0457,-1.0502;-4.7144,1.5807,-.2736; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4369935/Gau-37347.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4369935/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazachlor #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 metazachlor CONF28 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.7642 1.206 1.425 1.4462 1.369 1.3315 1.4385 1.351 1.3164 1.3971 1.3999 1.0875 1.0881 1.3925 1.5001 1.388 1.5017 1.5251 1.3823 1.083 1.3855 1.0827 1.0893 1.0887 1.0907 1.0886 1.0915 1.0907 1.082 1.371 1.0771 1.0904 1.0902 1.4067 1.0763 1.0788 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 119.0804 122.5057 118.4113 119.6567 112.6132 127.6552 105.0854 120.1733 118.0928 121.7317 114.2157 108.8801 109.0795 106.3975 108.9994 109.1535 117.9104 122.6413 119.4403 118.5247 121.0082 120.4668 122.5824 122.8887 114.5287 121.1225 119.14 119.7366 120.5736 119.5036 119.922 110.7147 113.5981 110.2843 107.7685 107.5966 106.6177 110.7541 111.9595 112.49 107.1194 107.4667 106.7615 120.1345 119.9256 119.9395 106.4213 121.6151 131.9628 111.178 108.5479 108.7259 110.4638 110.9496 106.84 104.3223 127.3904 128.2827 111.5567 119.978 128.4626 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 -94.4879 84.9829 84.9234 -95.6057 91.4907 -27.2565 -146.282 -87.9448 153.3079 34.2824 -176.941 3.2148 2.4741 -177.3701 177.4084 0.3191 -98.4332 21.7125 139.2958 78.1725 -161.6819 -44.0986 -0.1963 179.5166 -177.0011 2.7118 -0.3174 179.1366 179.9071 0.9491 0.456 -178.502 -179.5205 0.6648 -0.0584 -179.873 -0.6197 179.7369 178.3727 -1.2706 -151.4928 -30.0776 89.5377 29.5645 150.9798 -89.4049 -0.1908 -179.8802 179.6249 -0.0645 172.9406 -67.5736 52.6565 -6.8705 112.6153 -127.1546 -4.015 116.5617 -125.146 175.8286 -63.5946 54.6976 0.3881 -179.8276 -179.9707 -0.1863 0.0301 -179.7542 179.7182 -0.0661 -0.0046 -179.2759 -179.6758 1.0529 0.2051 -179.1909 179.4675 0.0715 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 541 A 522 A 829 541 1598.5830908702 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= 522 RedAO= T EigKep= 1.12D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.20D-07 NBFU= 520 Berny optimization. local minimum Step number 16 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00061 0.00171 0.00594 0.00824 0.01030 0.01184 0.01569 0.01593 0.01754 0.01887 0.02079 0.02171 0.02184 0.02249 0.02250 0.02272 0.02287 0.02303 0.02315 0.02361 0.03916 0.04139 0.04939 0.05341 0.06099 0.06767 0.06857 0.07064 0.07152 0.07177 0.07367 0.07515 0.10293 0.13391 0.15072 0.15611 0.15970 0.15992 0.16000 0.16000 0.16001 0.16003 0.16007 0.16012 0.16043 0.16072 0.16235 0.16315 0.22101 0.22298 0.23300 0.23451 0.23625 0.24372 0.24606 0.24856 0.24999 0.25018 0.25619 0.26355 0.28219 0.28914 0.31018 0.32258 0.32542 0.34169 0.34602 0.34641 0.34731 0.34801 0.34891 0.34969 0.34993 0.35020 0.35141 0.35303 0.35655 0.35703 0.35771 0.36253 0.36408 0.36457 0.36981 0.40074 0.41274 0.41617 0.42157 0.43264 0.45604 0.47419 0.47971 0.48365 0.48990 0.50849 0.51861 0.52792 0.57317 0.61059 1.01638 -1.77345366e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.38743 2.29722 2.72290 2.75943 2.60305 2.55822 2.74163 2.57287 2.51326 2.65335 2.65731 2.05498 2.05711 2.64397 2.84965 2.63686 2.85144 2.89884 2.62657 2.04959 2.63166 2.04936 2.06278 2.06096 2.06587 2.06139 2.06792 2.06647 2.04886 2.60665 2.03741 2.05853 2.05811 2.67136 2.03655 2.04070 2.07733 2.14706 2.05705 2.09337 1.96304 2.22448 1.82682 2.09269 2.06110 2.12938 1.98405 1.90151 1.88845 1.85704 1.90093 1.93220 2.05583 2.13259 2.09458 2.06529 2.10769 2.11020 2.13735 2.15767 1.98816 2.11308 2.07815 2.09195 2.10462 2.08425 2.09430 1.93128 1.96931 1.92339 1.89041 1.88532 1.86094 1.93491 1.94599 1.95069 1.87944 1.88780 1.86159 2.09814 2.09270 2.09234 1.85816 2.10653 2.31842 1.96220 1.88073 1.88441 1.91999 1.93017 1.88389 1.82705 2.22001 2.23608 1.94967 2.08787 2.24563 -1.63710 1.49962 1.43962 -1.70685 1.54413 -0.52335 -2.62517 -1.53594 2.67977 0.57795 -3.03929 0.10349 0.03814 -3.10226 3.08366 0.00953 -1.77656 0.31630 2.39974 1.28649 -2.90384 -0.82040 -0.00694 3.12301 -3.07488 0.05506 -0.00843 3.12638 -3.13974 0.02264 0.00693 -3.11388 -3.13747 0.00799 -0.00086 -3.13859 -0.00899 3.13738 3.11228 -0.02453 -2.70343 -0.58222 1.49573 0.45940 2.58061 -1.62462 -0.00337 -3.13913 3.13436 -0.00141 3.02791 -1.16147 0.92034 -0.10972 1.98408 -2.21729 -0.10401 1.99201 -2.21179 3.03638 -1.15080 0.92859 0.00505 -3.13975 -3.14136 -0.00297 0.00133 -3.13706 3.13707 -0.00132 0.00146 -3.12994 -3.12648 0.02531 0.00448 -3.12956 3.13576 0.00171 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -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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-0.00028 -0.00028 -0.00032 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00008 -0.00005 -0.00002 -0.00015 -0.00020 -0.00003 -0.00007 0.00010 3.38739 2.29722 2.72291 2.75943 2.60306 2.55824 2.74163 2.57289 2.51325 2.65335 2.65733 2.05499 2.05711 2.64398 2.84964 2.63685 2.85143 2.89886 2.62657 2.04959 2.63167 2.04936 2.06279 2.06096 2.06587 2.06139 2.06792 2.06647 2.04886 2.60665 2.03740 2.05853 2.05812 2.67138 2.03655 2.04070 2.07731 2.14706 2.05706 2.09334 1.96304 2.22451 1.82682 2.09270 2.06109 2.12939 1.98407 1.90150 1.88847 1.85701 1.90095 1.93217 2.05583 2.13260 2.09457 2.06529 2.10768 2.11020 2.13734 2.15768 1.98816 2.11308 2.07815 2.09195 2.10462 2.08425 2.09431 1.93129 1.96932 1.92339 1.89040 1.88531 1.86093 1.93492 1.94598 1.95069 1.87944 1.88781 1.86159 2.09813 2.09270 2.09234 1.85816 2.10656 2.31840 1.96221 1.88074 1.88443 1.91995 1.93016 1.88388 1.82705 2.22000 2.23609 1.94966 2.08788 2.24562 -1.63703 1.49966 1.43936 -1.70713 1.54398 -0.52347 -2.62526 -1.53577 2.67996 0.57816 -3.03907 0.10372 0.03803 -3.10236 3.08355 0.00936 -1.77673 0.31611 2.39951 1.28638 -2.90396 -0.82056 -0.00689 3.12314 -3.07489 0.05514 -0.00821 3.12646 -3.13977 0.02265 0.00693 -3.11384 -3.13744 0.00798 -0.00085 -3.13862 -0.00899 3.13739 3.11225 -0.02456 -2.70335 -0.58213 1.49582 0.45952 2.58073 -1.62450 -0.00337 -3.13913 3.13439 -0.00137 3.02773 -1.16167 0.92014 -0.10994 1.98385 -2.21753 -0.10428 1.99173 -2.21211 3.03609 -1.15108 0.92827 0.00505 -3.13974 -3.14137 -0.00297 0.00134 -3.13706 3.13707 -0.00133 0.00154 -3.12999 -3.12650 0.02516 0.00429 -3.12960 3.13569 0.00181 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.000538 0.000163 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.771709e-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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.7925 1.2156 1.4409 1.4602 1.3775 1.3538 1.4508 1.3615 1.33 1.4041 1.4062 1.0875 1.0886 1.3991 1.508 1.3954 1.5089 1.534 1.3899 1.0846 1.3926 1.0845 1.0916 1.0906 1.0932 1.0908 1.0943 1.0935 1.0842 1.3794 1.0782 1.0893 1.0891 1.4136 1.0777 1.0799 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 119.022 123.0176 117.8604 119.9414 112.474 127.4531 104.6688 119.9023 118.0924 122.0047 113.6778 108.9484 108.2 106.4003 108.9154 110.707 117.7906 122.1883 120.0103 118.3326 120.7615 120.9055 122.4612 123.6255 113.9132 121.0703 119.0695 119.8597 120.5856 119.4188 119.9948 110.6543 112.8329 110.2019 108.3125 108.0206 106.6241 110.8621 111.4972 111.7661 107.6842 108.1629 106.6611 120.2143 119.903 119.8825 106.4645 120.6954 132.8357 112.4256 107.7578 107.9687 110.0071 110.5903 107.939 104.6821 127.1972 128.1178 111.7077 119.6261 128.6649 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 -93.7989 85.9217 82.4842 -97.7952 88.4722 -29.9856 -150.4109 -88.0028 153.5393 33.1141 -174.1386 5.9298 2.1852 -177.7464 176.6808 0.5461 -101.7891 18.1226 137.4951 73.7103 -166.3779 -47.0055 -0.3977 178.9351 -176.1778 3.1549 -0.4831 179.1285 -179.8938 1.2974 0.3969 -178.4119 -179.7636 0.4579 -0.0492 -179.8278 -0.5151 179.7589 178.3207 -1.4052 -154.8953 -33.3587 85.6991 26.3216 147.8583 -93.0839 -0.1928 -179.8589 179.5854 -0.0807 173.4865 -66.5475 52.7315 -6.2864 113.6797 -127.0414 -5.9593 114.1336 -126.7265 173.9715 -65.9357 53.2042 0.2894 -179.8942 -179.9868 -0.1703 0.0765 -179.74 179.7407 -0.0758 0.0835 -179.3325 -179.1341 1.4499 0.2569 -179.3107 179.6656 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0420655517 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.32,-2.9713,-1.3024;-.0603,-2.5263,.2727;.0632,-.2899,.5733;-2.3507,-.1922,.7496;-2.9564,.9903,.6628;.6933,.9522,.2722;-1.0938,-.2991,1.441;.3484,1.6519,-.8868;1.6469,1.4429,1.1721;.5036,-1.4812,.0624;.9921,2.8617,-1.1338;2.2589,2.6569,.8928;-.6937,1.1615,-1.848;2.0074,.6759,2.4118;1.9336,3.3627,-.2543;-3.0134,-1.1652,.0868;1.7647,-1.3774,-.789;-4.1226,-.5745,-.4613;-4.0322,.7718,-.0637;-1.0381,.5559,2.1107;-1.0898,-1.2143,2.0294;.7431,3.4185,-2.0287;3.0002,3.0502,1.5769;-.4835,1.514,-2.857;-.7759,.0766,-1.8856;-1.6769,1.5391,-1.5649;2.8473,1.1425,2.9235;1.1799,.6363,3.1224;2.2873,-.3562,2.1972;2.42,4.3062,-.464;-2.647,-2.1775,.0556;1.5765,-.7731,-1.6769;2.5678,-.8877,-.238;-4.8904,-1.0457,-1.0502;-4.7144,1.5807,-.2736; 0.000000 2.888794 0.000000 3.975096 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4.795334 1.093211 5.471920 4.295010 3.192359 4.535089 3.186942 2.807609 3.832906 4.465547 3.168346 5.857932 1.767762 1.751211 0.000000 5.991144 5.468489 3.930620 5.812681 6.246563 3.434124 4.483576 4.609268 2.153854 4.594556 4.811591 2.622925 5.965278 1.090839 4.011842 6.934526 4.664226 7.953261 7.526495 4.030183 4.757901 5.875256 2.365565 6.723134 6.126040 6.380218 0.000000 5.875269 4.489590 2.923906 4.342479 4.822331 2.903423 2.989077 4.223545 2.164367 3.811890 4.822460 3.216885 5.334466 1.094294 4.426563 5.509934 4.456764 6.534003 6.120171 2.431561 3.196493 5.887868 3.424647 6.276818 5.403415 5.519872 1.764264 0.000000 4.422479 3.814070 2.751728 4.887638 5.659651 2.818028 3.489620 4.163784 2.167109 3.045411 4.819919 3.294295 5.248152 1.093529 4.480804 5.792678 3.222929 6.971608 6.840011 3.454902 3.555151 5.884577 3.551664 6.083942 5.108855 5.745945 1.769015 1.754841 0.000000 7.368776 7.352042 5.296542 6.656118 6.429420 3.855810 6.136985 3.407055 3.401391 6.159176 2.147077 2.149283 4.664728 4.675209 1.084212 7.650009 5.763768 8.063792 7.328125 5.775332 7.060484 2.470432 2.474947 4.706543 5.495265 5.121843 4.687250 5.306358 5.386195 0.000000 5.172197 2.547980 3.281221 2.124797 3.262705 4.493468 2.803716 4.796951 5.681156 3.134373 6.177709 6.872999 4.084280 5.960492 7.083770 1.078151 4.450761 2.255519 3.280464 3.793533 2.715241 6.688414 7.800878 4.939406 3.314017 3.882219 7.050026 5.682594 5.696558 8.129450 0.000000 2.364522 3.094404 2.767451 4.654919 5.468786 2.771865 4.151313 2.844182 3.645688 2.164078 3.743717 4.378601 2.983582 4.395930 4.420705 4.849763 1.089326 5.773410 6.065842 4.820560 4.580620 4.305682 5.261010 3.338690 2.454371 3.967745 5.190775 5.035859 3.980859 5.324040 4.615170 0.000000 2.367262 3.163455 2.686024 5.062982 5.951247 2.682242 4.074629 3.444766 2.900394 2.171273 4.191333 3.772250 4.170884 3.149645 4.334787 5.547973 1.089107 6.669592 6.829999 4.545090 4.313516 5.034049 4.402763 4.725688 3.803323 5.032314 3.807237 3.946072 2.510723 5.243716 5.276433 1.761707 0.000000 7.491725 5.212065 5.260311 3.244099 3.309063 6.016451 4.627988 5.762269 7.302724 5.501826 6.908034 8.211689 4.618812 7.923797 8.041260 2.204890 6.621452 1.077696 2.245119 5.267663 4.929152 7.060855 9.213744 5.162204 4.246137 3.902829 8.982712 7.579384 7.934364 8.942818 2.764857 6.409831 7.450677 0.000000 8.559088 6.270734 5.254556 3.150219 2.086841 5.493910 4.463087 5.107829 6.536905 6.111115 5.895864 7.144350 4.359126 7.315982 6.863034 3.268778 7.198198 2.252105 1.079891 4.534556 5.154171 5.996338 8.056999 4.931601 4.624548 3.289037 8.232607 6.870895 7.705367 7.609743 4.324067 6.915106 7.726764 2.753545 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5295,3.1379,-.7578;-.0097,2.5332,.6832;-.0962,.2606,.6527;2.3383,.1977,.7404;3.0135,-.9545,.519;-.6774,-.9541,.1401;1.0967,.1766,1.4906;-.3167,-1.4191,-1.1347;-1.5954,-1.6432,.9525;-.5692,1.5134,.3299;-.9096,-2.6019,-1.5896;-2.1575,-2.8228,.4631;.6934,-.7024,-1.995;-1.9659,-1.1159,2.3169;-1.8172,-3.2989,-.8006;2.9145,1.2655,.1228;-1.8549,1.4962,-.5067;4.0306,.7845,-.5295;4.043,-.6001,-.2448;1.0816,-.7658,2.033;1.0872,1.0182,2.181;-.6489,-2.9778,-2.573;-2.8692,-3.3672,1.074;.5244,-.9217,-3.0509;.6708,.3798,-1.8618;1.7053,-1.028,-1.7397;-2.7694,-1.708,2.7571;-1.1147,-1.1478,3.0039;-2.2948,-.0739,2.2734;-2.2641,-4.2145,-1.1713;2.4752,2.2473,.1972;-1.6559,1.0652,-1.4871;-2.6188,.8895,-.0224;4.7368,1.3495,-1.1155;4.7579,-1.3468,-.5573; 0.3847347 0.3169923 0.2226322 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= 540 540 540 540 540 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= 522 RedAO= T EigKep= 1.20D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.36D-07 NBFU= 520 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= 539 538 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 -3.96345118e-01 -1.28349179e+00 -5.63628589e-02 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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006096337 -0.009718819 -0.004897042 -0.009435426 -0.013516200 0.003854685 0.000693101 -0.001838457 -0.000620760 0.008194941 -0.007619726 0.003955640 0.002455898 0.018240874 0.006029944 0.001020384 0.004521461 -0.000460410 0.000679551 -0.000531876 0.010978721 -0.001419626 -0.000694495 -0.002505385 0.001339907 -0.001163321 0.002751715 0.004300710 0.006340653 -0.002031866 -0.000979358 0.003080571 -0.004177282 0.003673158 0.002439356 0.002941751 -0.002709853 -0.001717521 -0.002918566 0.001894000 -0.001045925 0.003428833 0.002373620 0.004629578 -0.001014396 0.000338922 -0.012562096 -0.003180269 0.001236289 0.009171553 -0.000327753 -0.006420356 -0.001543083 -0.004399791 -0.012704197 0.004717639 -0.006800041 0.000184514 0.000952990 -0.000441578 0.000423559 -0.001848902 -0.001160621 -0.000399618 0.000458486 -0.001100671 0.000899712 0.000356784 0.000893761 0.000674931 0.000868839 -0.001627523 0.000283208 -0.001634753 0.001274515 -0.001718525 0.000312324 0.001140561 0.001327733 0.001047558 0.000691277 -0.002073243 -0.000350285 0.000675757 -0.000365959 -0.001984754 -0.001192925 0.000748260 0.001400109 -0.000288826 0.001701950 -0.000111104 0.000405063 -0.000921852 -0.000518789 -0.000017659 -0.000307864 -0.000536397 0.000822663 -0.000637572 -0.000449976 -0.000544726 -0.000447236 0.000847703 -0.000136794 0.018240874 0.004252824 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1243.07174953520 -1243.07175027479 -0.000000739598 -1243.07175027921 -0.000000004414 -1243.07175028257 -0.000000003360 -1243.07175028351 -0.000000000944 -1243.07175028352 -0.000000000008 -1243.07175028352 -0.000000000002 -1243.07175028362 -0.000000000096 -1243.07175028365 -0.000000000030 -1243.07175028 9 1.238640356291e+03 -6.095495129791e+03 2.023382790461e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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) PT35183.100S 2022-11-12T01:19:09.000 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.384026 -0.250597 0.376114 0.185500 -0.139989 -0.882108 -0.067571 0.276687 0.092985 0.223174 -0.020872 -0.174119 -0.594921 -0.441194 -0.243062 -0.182732 -0.801525 -0.099955 -0.223158 0.189370 0.195398 0.121155 0.116941 0.151255 0.147312 0.203317 0.150189 0.164834 0.156961 0.127812 0.167202 0.227073 0.212551 0.125470 0.126476 -0.00000 -101.54593 -19.11472 -14.39705 -14.36864 -14.33608 -10.30125 -10.26493 -10.24986 -10.23007 -10.21044 -10.20749 -10.20618 -10.19602 -10.19340 -10.19011 -10.18887 -10.18871 -10.17716 -10.17299 -9.46018 -7.22522 -7.21469 -7.21462 -1.07440 -1.05932 -0.97314 -0.88020 -0.86603 -0.84576 -0.80721 -0.79457 -0.77683 -0.74282 -0.72128 -0.70107 -0.68901 -0.63885 -0.61197 -0.60370 -0.59303 -0.56634 -0.54858 -0.53641 -0.52033 -0.50701 -0.49146 -0.48524 -0.46178 -0.45732 -0.44944 -0.44554 -0.44288 -0.43177 -0.42974 -0.42683 -0.42304 -0.41570 -0.41314 -0.40659 -0.39833 -0.39371 -0.36946 -0.36738 -0.36689 -0.30830 -0.30679 -0.30441 -0.29644 -0.28354 -0.27361 -0.26364 -0.26094 -0.25870 -0.04007 -0.03067 -0.01507 -0.01003 -0.00511 0.00294 0.00613 0.00878 0.01382 0.02210 0.02627 0.03094 0.03505 0.04063 0.04415 0.04510 0.05033 0.05422 0.06193 0.06308 0.06869 0.07157 0.07458 0.07991 0.08240 0.08965 0.09036 0.09564 0.09830 0.10589 0.10673 0.10973 0.11292 0.11501 0.12171 0.12758 0.12977 0.13497 0.13810 0.14200 0.14473 0.14549 0.14964 0.15205 0.15577 0.15834 0.15998 0.16337 0.16907 0.17256 0.17672 0.17759 0.17990 0.18363 0.18735 0.18828 0.19213 0.19398 0.19898 0.20088 0.20223 0.20531 0.21079 0.21297 0.21842 0.21950 0.22356 0.22843 0.23179 0.23453 0.23827 0.24218 0.24498 0.24553 0.25114 0.25209 0.25640 0.26112 0.26382 0.26420 0.27478 0.27845 0.28110 0.28269 0.28775 0.29145 0.29830 0.30034 0.30611 0.30776 0.31297 0.31590 0.33034 0.33209 0.33490 0.33677 0.34011 0.34494 0.35631 0.35894 0.36163 0.37120 0.38167 0.38426 0.38621 0.39384 0.39950 0.40637 0.41661 0.42087 0.43293 0.44295 0.44613 0.45874 0.46302 0.47594 0.47928 0.48208 0.48691 0.50058 0.51040 0.51302 0.52049 0.53414 0.54278 0.54746 0.55053 0.55519 0.56249 0.57065 0.57572 0.58316 0.58610 0.59661 0.60496 0.60931 0.62036 0.62369 0.63263 0.64605 0.65180 0.65359 0.65651 0.66395 0.67009 0.68046 0.68247 0.68742 0.69281 0.69766 0.70447 0.70634 0.71205 0.72009 0.72445 0.72758 0.72970 0.73381 0.73819 0.74607 0.75770 0.76163 0.76685 0.77035 0.78125 0.78995 0.79440 0.81199 0.81693 0.82275 0.83754 0.83894 0.84445 0.85432 0.86747 0.87397 0.88573 0.89442 0.89692 0.89960 0.91838 0.92238 0.92673 0.93910 0.95948 0.96249 0.96587 0.97406 0.97794 0.98565 0.99926 1.00107 1.01285 1.01949 1.02659 1.04044 1.05422 1.05759 1.05966 1.07237 1.08975 1.09400 1.10435 1.11558 1.12333 1.13667 1.15115 1.16848 1.17947 1.20952 1.22015 1.23051 1.23999 1.24821 1.25444 1.27457 1.28897 1.30278 1.30802 1.33782 1.34412 1.36258 1.37035 1.38155 1.39353 1.41365 1.44290 1.45209 1.46320 1.47686 1.47954 1.48881 1.50128 1.50454 1.51030 1.51682 1.52242 1.54216 1.54639 1.55561 1.56140 1.56680 1.58585 1.58887 1.59471 1.59903 1.61768 1.62478 1.62823 1.63475 1.65029 1.66162 1.67513 1.67694 1.68180 1.70071 1.71511 1.72087 1.72681 1.73249 1.74622 1.76034 1.77130 1.78006 1.78706 1.79789 1.80487 1.81012 1.81487 1.83342 1.83796 1.84458 1.85565 1.87411 1.87841 1.89600 1.90340 1.90543 1.91475 1.92502 1.92904 1.94432 1.96054 1.96447 1.99472 1.99771 2.02305 2.02629 2.03647 2.04690 2.06325 2.07160 2.08952 2.09323 2.11482 2.13336 2.16052 2.16746 2.17598 2.19002 2.19983 2.21884 2.22636 2.23300 2.26359 2.26953 2.28410 2.30393 2.31960 2.32259 2.35196 2.36376 2.38806 2.39256 2.40842 2.41917 2.44405 2.45914 2.46126 2.47492 2.48265 2.49339 2.50113 2.51701 2.53369 2.53731 2.54977 2.56249 2.57131 2.59062 2.59209 2.60552 2.61141 2.62477 2.63461 2.64687 2.67065 2.67841 2.69307 2.69756 2.70136 2.70268 2.72028 2.73353 2.73812 2.74073 2.75478 2.76702 2.78148 2.78646 2.79977 2.80669 2.81546 2.82170 2.82820 2.84106 2.85496 2.86989 2.89192 2.89546 2.91573 2.92664 2.93120 2.94584 2.97888 2.99543 2.99864 3.02305 3.03026 3.04882 3.06093 3.06898 3.10445 3.13422 3.16908 3.19709 3.19950 3.22820 3.26571 3.30835 3.31265 3.33271 3.37553 3.39863 3.42601 3.44246 3.48251 3.49509 3.57257 3.58860 3.61992 3.66134 3.67359 3.70162 3.71539 3.72700 3.78349 3.80543 3.81581 3.83632 3.84549 3.87905 3.91063 3.92302 4.01568 4.03223 4.08238 4.08815 4.10138 4.10727 4.12983 4.16446 4.24604 4.32717 4.34645 4.62788 4.83270 4.84311 4.99623 5.05473 5.12104 5.25603 5.43089 5.79222 9.77465 23.61728 23.80009 23.81665 23.86795 23.91014 23.92737 23.93934 23.98682 23.99438 24.00321 24.07637 24.08839 24.17349 24.17847 25.87928 25.95542 26.56249 35.52655 35.56987 35.60075 50.03369 215.76718 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.382003 -0.255758 0.337045 0.211272 -0.174555 -0.834694 -0.060835 0.264195 0.133455 0.215306 -0.031495 -0.201858 -0.589825 -0.439624 -0.242489 -0.168569 -0.803208 -0.122826 -0.219882 0.191083 0.197880 0.122239 0.118936 0.150862 0.148275 0.203635 0.150645 0.164294 0.156103 0.129582 0.172558 0.227363 0.211837 0.127141 0.129912 -0.00000 -3.33773739e-01 -1.32870128e+00 -1.29125749e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8484 -3.3772 -0.3282 3.4976 -119.3094 -130.9043 -113.1909 11.2958 -7.1141 1.1407 1.8255 -9.7694 7.9440 11.2958 -7.1141 1.1407 12.6426 -28.2611 7.6951 -4.1818 -3.0563 -9.2682 -5.2196 -4.1238 -13.1571 3.1238 -3402.8518 -2686.2087 -1011.3251 12.9702 -141.0994 85.3165 17.9127 6.6242 11.9525 -987.3266 -761.1546 -600.1754 -2.5523 -16.8827 8.6145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1243.0717503 3.219E-9 6.022E-6 2.1886672,-7.1297819,4.9411147,7.0301231,6.5770654,-3.3561558 C01 [X(C14H16Cl1N3O1)] 0.382001 1.3193547 0.0830904 -0.000005609 0.000013981 0.000005557 -0.000006756 -0.000002045 0.000002682 -0.000001189 0.000000857 0.000017032 0.000010138 0.000002462 -0.000005325 -0.000015251 -0.000002262 0.000020931 -0.000000981 0.000005078 -0.000011272 0.000010523 0.000000118 -0.000005170 -0.000001895 -0.000003321 -0.000001834 0.000005195 0.000002309 0.000003966 0.000002668 -0.000000634 -0.000007639 0.000001272 0.000001742 0.000001650 -0.000003905 0.000000029 0.000000777 0.000000955 0.000001712 0.000000221 0.000003560 -0.000000687 -0.000001188 -0.000001495 -0.000000444 -0.000002265 -0.000003679 -0.000005047 -0.000010924 0.000016500 -0.000021835 -0.000009754 -0.000006487 -0.000010059 0.000013979 0.000010358 0.000013304 -0.000013753 -0.000001057 0.000000981 0.000000536 -0.000001657 0.000001422 0.000002253 -0.000000963 -0.000001683 -0.000000799 -0.000000068 -0.000000074 -0.000000801 -0.000000059 -0.000000437 -0.000001072 -0.000000555 -0.000001027 0.000000585 -0.000001044 -0.000000393 0.000000942 0.000001261 0.000000895 -0.000000698 -0.000001151 0.000002643 0.000001127 -0.000002408 0.000000913 0.000000051 -0.000000488 0.000000065 -0.000000792 -0.000003335 -0.000000289 0.000002073 -0.000003341 0.000002303 -0.000000029 -0.000001296 0.000003196 0.000000989 0.000002168 -0.000002044 -0.000000987 0.000000074 -0.000001729 -0.000001049 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3736,-3.0019,-1.3152;-.0934,-2.5568,.2682;.0797,-.3149,.6101;-2.3486,-.1829,.7678;-2.9832,1.0128,.7561;.6973,.947,.2902;-1.0931,-.3294,1.48;.3306,1.6287,-.8813;1.6562,1.4598,1.1817;.498,-1.5127,.0737;.9597,2.8492,-1.1499;2.2537,2.684,.8793;-.7224,1.0997,-1.8223;2.0319,.7016,2.431;1.9081,3.374,-.2799;-2.9768,-1.1132,-.0026;1.7674,-1.4019,-.7804;-4.0859,-.4924,-.5386;-4.0397,.8256,-.0297;-1.0316,.5092,2.1696;-1.1028,-1.2734,2.0219;.6951,3.3913,-2.0512;2.9972,3.0947,1.5535;-.5651,1.4846,-2.8316;-.7388,.0103,-1.8697;-1.7161,1.4135,-1.4917;2.8658,1.1844,2.9424;1.1958,.6489,3.1349;2.3197,-.3297,2.2083;2.3827,4.3223,-.5058;-2.5742,-2.1084,-.1018;1.5666,-.8081,-1.6713;2.5631,-.9106,-.2221;-4.8242,-.9278,-1.1919;-4.7312,1.6381,-.197; Gaussian 16 GINC-PIMPOLLAR APULGAR Optimization metazachlor CONF28 gas EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3737,-3.0019,-1.3152;-.0934,-2.5568,.2682;.0797,-.3149,.6101;-2.3486,-.1829,.7678;-2.9832,1.0128,.7561;.6973,.947,.2902;-1.0931,-.3294,1.48;.3306,1.6287,-.8813;1.6562,1.4598,1.1817;.498,-1.5127,.0737;.9597,2.8492,-1.1499;2.2537,2.684,.8793;-.7224,1.0997,-1.8223;2.0319,.7016,2.431;1.9081,3.374,-.2799;-2.9768,-1.1132,-.0026;1.7674,-1.4019,-.7804;-4.0859,-.4924,-.5386;-4.0397,.8256,-.0297;-1.0316,.5092,2.1696;-1.1028,-1.2734,2.0219;.6951,3.3913,-2.0512;2.9972,3.0947,1.5535;-.5651,1.4846,-2.8316;-.7388,.0103,-1.8697;-1.7161,1.4135,-1.4917;2.8658,1.1844,2.9424;1.1958,.6489,3.1349;2.3197,-.3297,2.2083;2.3827,4.3223,-.5058;-2.5742,-2.1084,-.1018;1.5666,-.8081,-1.6713;2.5631,-.9106,-.2221;-4.8242,-.9278,-1.1919;-4.7312,1.6381,-.197; Optimization metazachlor CONF28 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazachlor/gas/CONF28/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 1 2 3 3 3 4 4 4 5 6 6 7 7 8 8 9 9 10 11 11 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 17 10 6 7 10 5 7 16 19 8 9 20 21 11 13 12 14 17 15 22 15 23 24 25 26 27 28 29 30 18 31 32 33 19 34 35 1.7925 1.2156 1.4409 1.4602 1.3775 1.3538 1.4508 1.3615 1.33 1.4041 1.4062 1.0875 1.0886 1.3991 1.508 1.3954 1.5089 1.534 1.3899 1.0846 1.3926 1.0845 1.0916 1.0906 1.0932 1.0908 1.0943 1.0935 1.0842 1.3794 1.0782 1.0893 1.0891 1.4136 1.0777 1.0799 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 5 5 7 4 3 3 8 3 3 3 4 4 20 6 6 11 6 6 12 2 2 3 8 8 15 9 9 15 8 8 8 24 24 25 9 9 9 27 27 28 11 11 12 4 4 18 1 1 1 10 10 32 16 16 19 5 5 18 3 3 3 4 4 4 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 7 10 10 7 16 16 19 8 9 9 4 20 21 20 21 21 11 13 13 12 14 14 3 17 17 15 22 22 15 23 23 24 25 26 25 26 26 27 28 29 28 29 29 12 30 30 18 31 31 10 32 33 32 33 33 19 34 34 18 35 35 119.022 123.0176 117.8604 119.9414 112.474 127.4531 104.6688 119.9023 118.0924 122.0047 113.6778 108.9484 108.2 106.4003 108.9154 110.707 117.7906 122.1883 120.0103 118.3326 120.7615 120.9055 122.4612 123.6255 113.9132 121.0703 119.0695 119.8597 120.5856 119.4188 119.9948 110.6543 112.8329 110.2019 108.3125 108.0206 106.6241 110.8621 111.4972 111.7661 107.6842 108.1629 106.6611 120.2143 119.903 119.8825 106.4645 120.6954 132.8357 112.4256 107.7578 107.9687 110.0071 110.5903 107.939 104.6821 127.1972 128.1178 111.7077 119.6261 128.6649 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 7 7 10 10 6 6 6 10 10 10 6 6 7 7 7 16 5 5 5 16 16 16 5 5 7 7 4 4 3 3 9 9 3 3 8 8 6 6 13 13 6 6 6 11 11 11 6 6 14 14 6 6 6 12 12 12 2 2 2 3 3 3 8 8 22 22 9 9 23 23 4 4 31 31 16 16 34 34 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 18 18 18 18 6 6 6 6 7 7 7 7 7 7 10 10 10 10 5 5 7 7 7 7 7 7 16 16 16 16 19 19 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 13 13 12 12 12 12 14 14 14 14 14 14 17 17 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 19 19 19 19 8 9 8 9 4 20 21 4 20 21 2 17 2 17 19 19 3 20 21 3 20 21 18 31 18 31 18 35 11 13 11 13 12 14 12 14 15 22 15 22 24 25 26 24 25 26 15 23 15 23 27 28 29 27 28 29 1 32 33 1 32 33 12 30 12 30 11 30 11 30 19 34 19 34 5 35 5 35 -93.7989 85.9217 82.4842 -97.7952 88.4722 -29.9856 -150.4109 -88.0028 153.5393 33.1141 -174.1386 5.9298 2.1852 -177.7464 176.6808 0.5461 -101.7891 18.1226 137.4951 73.7103 -166.3779 -47.0055 -0.3977 178.9351 -176.1778 3.1549 -0.4831 179.1285 -179.8938 1.2974 0.3969 -178.4119 -179.7636 0.4579 -0.0492 -179.8278 -0.5151 179.7589 178.3207 -1.4052 -154.8953 -33.3587 85.6991 26.3216 147.8583 -93.0839 -0.1928 -179.8589 179.5854 -0.0807 173.4865 -66.5475 52.7315 -6.2864 113.6797 -127.0414 -5.9593 114.1336 -126.7265 173.9715 -65.9357 53.2042 0.2894 -179.8942 -179.9868 -0.1703 0.0765 -179.74 179.7407 -0.0758 0.0835 -179.3325 -179.1341 1.4499 0.2569 -179.3107 179.6656 0.098 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00072 0.00099 0.00155 0.00440 0.00679 0.00846 0.00964 0.01210 0.01468 0.01640 0.01694 0.01839 0.01913 0.02083 0.02223 0.02395 0.02458 0.02644 0.02731 0.02840 0.04170 0.04995 0.05233 0.05484 0.05660 0.05682 0.05802 0.05946 0.05977 0.06136 0.07203 0.07483 0.09187 0.09345 0.10441 0.11134 0.11338 0.12073 0.12116 0.12369 0.12409 0.12476 0.13566 0.14076 0.14607 0.14758 0.15345 0.15655 0.18339 0.18681 0.18867 0.19335 0.19381 0.19564 0.20042 0.21379 0.22201 0.22670 0.23589 0.24245 0.24920 0.25783 0.27844 0.30402 0.30646 0.31086 0.31217 0.32906 0.33284 0.33392 0.33680 0.34044 0.34271 0.34331 0.34385 0.34531 0.34829 0.35055 0.35341 0.35505 0.35667 0.36157 0.36311 0.36995 0.37216 0.37541 0.39159 0.40629 0.41796 0.43402 0.44446 0.45760 0.46779 0.47655 0.48068 0.50314 0.55651 0.57037 0.82061 Angle between quadratic step and forces= 77.48 degrees. 1 2 0.00049646 0.00000033 0.00000031 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 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 3.38743 2.29722 2.72290 2.75943 2.60305 2.55822 2.74163 2.57287 2.51326 2.65335 2.65731 2.05498 2.05711 2.64397 2.84965 2.63686 2.85144 2.89884 2.62657 2.04959 2.63166 2.04936 2.06278 2.06096 2.06587 2.06139 2.06792 2.06647 2.04886 2.60665 2.03741 2.05853 2.05811 2.67136 2.03655 2.04070 2.07733 2.14706 2.05705 2.09337 1.96304 2.22448 1.82682 2.09269 2.06110 2.12938 1.98405 1.90151 1.88845 1.85704 1.90093 1.93220 2.05583 2.13259 2.09458 2.06529 2.10769 2.11020 2.13735 2.15767 1.98816 2.11308 2.07815 2.09195 2.10462 2.08425 2.09430 1.93128 1.96931 1.92339 1.89041 1.88532 1.86094 1.93491 1.94599 1.95069 1.87944 1.88780 1.86159 2.09814 2.09270 2.09234 1.85816 2.10653 2.31842 1.96220 1.88073 1.88441 1.91999 1.93017 1.88389 1.82705 2.22001 2.23608 1.94967 2.08787 2.24563 -1.63710 1.49962 1.43962 -1.70685 1.54413 -0.52335 -2.62517 -1.53594 2.67977 0.57795 -3.03929 0.10349 0.03814 -3.10226 3.08366 0.00953 -1.77656 0.31630 2.39974 1.28649 -2.90384 -0.82040 -0.00694 3.12301 -3.07488 0.05506 -0.00843 3.12638 -3.13974 0.02264 0.00693 -3.11388 -3.13747 0.00799 -0.00086 -3.13859 -0.00899 3.13738 3.11228 -0.02453 -2.70343 -0.58222 1.49573 0.45940 2.58061 -1.62462 -0.00337 -3.13913 3.13436 -0.00141 3.02791 -1.16147 0.92034 -0.10972 1.98408 -2.21729 -0.10401 1.99201 -2.21179 3.03638 -1.15080 0.92859 0.00505 -3.13975 -3.14136 -0.00297 0.00133 -3.13706 3.13707 -0.00132 0.00146 -3.12994 -3.12648 0.02531 0.00448 -3.12956 3.13576 0.00171 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -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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1.54388 -0.52358 -2.62539 -1.53578 2.67995 0.57814 -3.03888 0.10396 0.03812 -3.10223 3.08361 0.00939 -1.77669 0.31616 2.39956 1.28645 -2.90388 -0.82048 -0.00689 3.12313 -3.07492 0.05510 -0.00825 3.12643 -3.13977 0.02269 0.00696 -3.11377 -3.13742 0.00789 -0.00087 -3.13875 -0.00901 3.13737 3.11219 -0.02461 -2.70341 -0.58218 1.49576 0.45950 2.58073 -1.62451 -0.00338 -3.13912 3.13449 -0.00125 3.02632 -1.16316 0.91864 -0.11146 1.98224 -2.21914 -0.10439 1.99164 -2.21223 3.03594 -1.15122 0.92809 0.00505 -3.13975 -3.14137 -0.00298 0.00135 -3.13704 3.13706 -0.00133 0.00152 -3.13005 -3.12651 0.02511 0.00433 -3.12957 3.13577 0.00186 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.003415 0.000496 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.864245e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 73 73 1590.4426773688 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 -0.0424446129 0.000000 2.965087 0.000000 4.023497 2.274364 0.000000 5.880874 3.312179 2.436937 0.000000 7.007367 4.618521 3.341460 1.353754 0.000000 4.580478 3.591940 1.440898 3.283549 3.710367 0.000000 5.193588 2.725631 1.460228 1.450806 2.428588 2.499997 0.000000 5.079774 4.361096 2.462690 3.630307 3.747135 1.404094 3.381766 0.000000 5.162933 4.475344 2.441677 4.348282 4.680206 1.406190 3.293701 2.457985 0.000000 2.768461 1.215636 1.377477 3.217668 4.354637 2.477226 2.430981 3.287599 3.377122 0.000000 6.021706 5.687212 3.726062 4.880125 4.748781 2.400190 4.607946 1.399129 2.802070 4.553703 0.000000 6.095801 5.774779 3.713807 5.423312 5.498447 2.405586 4.543353 2.812820 1.395366 4.619913 2.412345 0.000000 5.163890 4.258660 2.925979 3.316400 3.430255 2.549758 3.617319 1.507968 3.848541 3.450978 2.518339 4.320389 0.000000 5.278799 4.451014 2.856590 4.768336 5.296563 2.534693 3.425335 3.837355 1.508915 3.579476 4.310954 2.527198 5.082840 0.000000 6.476148 6.283412 4.212340 5.645247 5.529301 2.771601 5.081293 2.428311 2.421555 5.098397 1.389920 1.392616 3.804079 3.808693 0.000000 5.823900 3.235951 3.217909 1.361505 2.257317 4.222428 2.522086 4.385076 5.430247 3.498613 5.702011 6.523412 3.645704 5.856904 6.638896 0.000000 1.792549 2.428216 2.442062 4.563389 5.546171 2.794433 3.800323 3.355465 3.471610 1.534002 4.342876 4.436869 3.680078 3.848098 4.804174 4.816282 0.000000 6.973209 4.566427 4.324688 2.195664 2.271099 5.063283 3.613621 4.911329 6.304092 4.735844 6.082542 7.231198 3.936455 6.904470 7.137511 1.379381 5.928462 0.000000 7.578507 5.206041 4.322035 2.124453 1.329960 4.749335 3.506566 4.524363 5.857736 5.105889 5.508552 6.624770 3.780688 6.552532 6.475667 2.211214 6.264894 1.413624 0.000000 6.005564 3.727696 2.084722 2.044087 2.461768 2.590863 1.087450 3.523679 3.017186 3.289490 4.523177 4.145769 4.047141 3.080667 4.780031 3.336827 4.493280 4.203129 3.739766 0.000000 5.119545 2.396130 2.076105 2.076961 3.219471 3.342057 1.088574 4.348027 3.973475 2.532925 5.595527 5.313451 4.533738 3.727545 5.996901 2.763362 4.013506 4.008121 4.152170 1.790161 0.000000 6.650752 6.432855 4.604094 5.475907 5.202600 3.384793 5.432329 2.146744 3.886649 5.348244 1.084594 3.393764 2.704239 5.395537 2.146933 6.162010 5.073478 6.342570 5.752187 5.394660 6.448440 0.000000 6.766598 6.568415 4.585641 6.319634 6.382444 3.391004 5.334854 3.897282 2.147023 5.446520 3.394133 1.084476 5.404791 2.725634 2.150694 7.471127 5.213432 8.210665 7.561395 4.826572 6.009220 4.287396 0.000000 5.573564 5.115131 3.936967 4.349400 4.352098 3.410011 4.707357 2.150986 4.587100 4.307578 2.648638 4.811999 1.091578 5.920535 4.024690 4.535251 4.240317 4.643467 4.511989 5.116703 5.608271 2.415097 5.874709 0.000000 4.366716 3.402544 2.631612 3.096003 3.596770 2.757699 3.385478 2.177100 4.141072 2.761582 3.385622 4.864285 1.090611 5.162473 4.566049 3.123640 3.076081 3.636886 3.866068 4.080500 4.114043 3.677025 5.932180 1.768920 0.000000 6.020965 4.636087 3.260345 2.837971 2.611236 3.035923 3.500957 2.146543 4.303637 3.989408 3.055784 4.795334 1.093211 5.471920 4.295010 3.192359 4.535089 3.186942 2.807609 3.832906 4.465547 3.168346 5.857932 1.767762 1.751211 0.000000 5.991144 5.468489 3.930620 5.812681 6.246563 3.434124 4.483576 4.609268 2.153854 4.594556 4.811591 2.622925 5.965278 1.090839 4.011842 6.934526 4.664226 7.953261 7.526495 4.030183 4.757901 5.875256 2.365565 6.723134 6.126040 6.380218 0.000000 5.875269 4.489590 2.923906 4.342479 4.822331 2.903423 2.989077 4.223545 2.164367 3.811890 4.822460 3.216885 5.334466 1.094294 4.426563 5.509934 4.456764 6.534003 6.120171 2.431561 3.196493 5.887868 3.424647 6.276818 5.403415 5.519872 1.764264 0.000000 4.422479 3.814070 2.751728 4.887638 5.659651 2.818028 3.489620 4.163784 2.167109 3.045411 4.819919 3.294295 5.248152 1.093529 4.480804 5.792678 3.222929 6.971608 6.840011 3.454902 3.555151 5.884577 3.551664 6.083942 5.108855 5.745945 1.769015 1.754841 0.000000 7.368776 7.352042 5.296542 6.656118 6.429420 3.855810 6.136985 3.407055 3.401391 6.159176 2.147077 2.149283 4.664728 4.675209 1.084212 7.650009 5.763768 8.063792 7.328125 5.775332 7.060484 2.470432 2.474947 4.706543 5.495265 5.121843 4.687250 5.306358 5.386195 0.000000 5.172197 2.547980 3.281221 2.124797 3.262705 4.493468 2.803716 4.796951 5.681156 3.134373 6.177709 6.872999 4.084280 5.960492 7.083770 1.078151 4.450761 2.255519 3.280464 3.793533 2.715241 6.688414 7.800878 4.939406 3.314017 3.882219 7.050026 5.682594 5.696558 8.129450 0.000000 2.364522 3.094404 2.767451 4.654919 5.468786 2.771865 4.151313 2.844182 3.645688 2.164078 3.743717 4.378601 2.983582 4.395930 4.420705 4.849763 1.089326 5.773410 6.065842 4.820560 4.580620 4.305682 5.261010 3.338690 2.454371 3.967745 5.190775 5.035859 3.980859 5.324040 4.615170 0.000000 2.367262 3.163455 2.686024 5.062982 5.951247 2.682242 4.074629 3.444766 2.900394 2.171273 4.191333 3.772250 4.170884 3.149645 4.334787 5.547973 1.089107 6.669592 6.829999 4.545090 4.313516 5.034049 4.402763 4.725688 3.803323 5.032314 3.807237 3.946072 2.510723 5.243716 5.276433 1.761707 0.000000 7.491725 5.212065 5.260311 3.244099 3.309063 6.016451 4.627988 5.762269 7.302724 5.501826 6.908034 8.211689 4.618812 7.923797 8.041260 2.204890 6.621452 1.077696 2.245119 5.267663 4.929152 7.060855 9.213744 5.162204 4.246137 3.902829 8.982712 7.579384 7.934364 8.942818 2.764857 6.409831 7.450677 0.000000 8.559088 6.270734 5.254556 3.150219 2.086841 5.493910 4.463087 5.107829 6.536905 6.111115 5.895864 7.144350 4.359126 7.315982 6.863034 3.268778 7.198198 2.252105 1.079891 4.534556 5.154171 5.996338 8.056999 4.931601 4.624548 3.289037 8.232607 6.870895 7.705367 7.609743 4.324067 6.915106 7.726764 2.753545 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5295,3.1379,-.7578;-.0097,2.5332,.6832;-.0962,.2606,.6527;2.3383,.1977,.7404;3.0135,-.9545,.519;-.6774,-.9541,.1401;1.0967,.1766,1.4906;-.3167,-1.4191,-1.1347;-1.5954,-1.6432,.9525;-.5692,1.5134,.3299;-.9096,-2.6019,-1.5896;-2.1575,-2.8228,.4631;.6934,-.7024,-1.995;-1.9659,-1.1159,2.3169;-1.8172,-3.2989,-.8006;2.9145,1.2655,.1228;-1.8549,1.4962,-.5067;4.0306,.7845,-.5295;4.043,-.6001,-.2448;1.0816,-.7658,2.033;1.0872,1.0182,2.181;-.6489,-2.9778,-2.573;-2.8692,-3.3672,1.074;.5244,-.9217,-3.0509;.6708,.3798,-1.8618;1.7053,-1.028,-1.7397;-2.7694,-1.708,2.7571;-1.1147,-1.1478,3.0039;-2.2948,-.0739,2.2734;-2.2641,-4.2145,-1.1713;2.4752,2.2473,.1972;-1.6559,1.0652,-1.4871;-2.6188,.8895,-.0224;4.7368,1.3495,-1.1155;4.7579,-1.3468,-.5573; 0.3847347 0.3169923 0.2226322 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= 522 RedAO= T EigKep= 1.20D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.36D-07 NBFU= 520 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= 539 538 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07175028364 -1243.07175028364 0.000000000005 -1243.07175028 2 1.238640356338e+03 -6.095495129786e+03 2.023382790408e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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. 10809 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=9396231763. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 136503 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 3.26D-14 1.00D-09 XBig12= 2.14D+02 4.97D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 3.26D-14 1.00D-09 XBig12= 6.17D+01 1.23D+00. 105 vectors produced by pass 2 Test12= 3.26D-14 1.00D-09 XBig12= 5.52D-01 5.80D-02. 105 vectors produced by pass 3 Test12= 3.26D-14 1.00D-09 XBig12= 2.76D-03 4.72D-03. 105 vectors produced by pass 4 Test12= 3.26D-14 1.00D-09 XBig12= 8.13D-06 3.19D-04. 98 vectors produced by pass 5 Test12= 3.26D-14 1.00D-09 XBig12= 1.39D-08 1.02D-05. 34 vectors produced by pass 6 Test12= 3.26D-14 1.00D-09 XBig12= 1.65D-11 2.56D-07. 3 vectors produced by pass 7 Test12= 3.26D-14 1.00D-09 XBig12= 1.81D-14 1.25D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 660 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 194.67 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 200.694 12.641 211.795 -17.972 5.768 171.531 278.409 21.287 334.364 -36.608 11.363 278.044 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT23397.200S 2022-11-12T02:09:58.000 -101.54593 -19.11472 -14.39705 -14.36864 -14.33608 -10.30125 -10.26493 -10.24986 -10.23007 -10.21044 -10.20749 -10.20618 -10.19602 -10.19340 -10.19011 -10.18887 -10.18871 -10.17716 -10.17299 -9.46018 -7.22522 -7.21469 -7.21462 -1.07440 -1.05932 -0.97314 -0.88020 -0.86603 -0.84576 -0.80721 -0.79457 -0.77683 -0.74282 -0.72128 -0.70107 -0.68901 -0.63885 -0.61197 -0.60370 -0.59303 -0.56634 -0.54858 -0.53641 -0.52033 -0.50701 -0.49146 -0.48524 -0.46178 -0.45732 -0.44944 -0.44554 -0.44288 -0.43177 -0.42974 -0.42683 -0.42304 -0.41570 -0.41314 -0.40659 -0.39833 -0.39371 -0.36946 -0.36738 -0.36689 -0.30830 -0.30679 -0.30441 -0.29644 -0.28354 -0.27361 -0.26364 -0.26094 -0.25870 -0.04007 -0.03067 -0.01507 -0.01003 -0.00511 0.00294 0.00613 0.00878 0.01382 0.02210 0.02627 0.03094 0.03505 0.04063 0.04415 0.04510 0.05033 0.05422 0.06193 0.06308 0.06869 0.07157 0.07458 0.07991 0.08240 0.08965 0.09036 0.09564 0.09830 0.10589 0.10673 0.10973 0.11292 0.11501 0.12171 0.12758 0.12977 0.13497 0.13810 0.14200 0.14473 0.14549 0.14964 0.15205 0.15577 0.15834 0.15998 0.16337 0.16907 0.17256 0.17672 0.17759 0.17990 0.18363 0.18735 0.18828 0.19213 0.19398 0.19898 0.20088 0.20223 0.20531 0.21079 0.21297 0.21842 0.21950 0.22356 0.22843 0.23179 0.23453 0.23827 0.24218 0.24498 0.24553 0.25114 0.25209 0.25640 0.26112 0.26382 0.26420 0.27478 0.27845 0.28110 0.28269 0.28775 0.29145 0.29830 0.30034 0.30611 0.30776 0.31297 0.31590 0.33034 0.33209 0.33490 0.33677 0.34011 0.34494 0.35631 0.35894 0.36163 0.37120 0.38167 0.38426 0.38621 0.39384 0.39950 0.40637 0.41661 0.42087 0.43293 0.44295 0.44613 0.45874 0.46302 0.47594 0.47928 0.48208 0.48691 0.50058 0.51040 0.51302 0.52049 0.53414 0.54278 0.54746 0.55053 0.55519 0.56249 0.57065 0.57572 0.58316 0.58610 0.59661 0.60496 0.60931 0.62036 0.62369 0.63263 0.64605 0.65180 0.65359 0.65651 0.66395 0.67009 0.68046 0.68247 0.68742 0.69281 0.69766 0.70447 0.70634 0.71205 0.72009 0.72445 0.72758 0.72970 0.73381 0.73819 0.74607 0.75770 0.76163 0.76685 0.77035 0.78125 0.78995 0.79440 0.81199 0.81693 0.82275 0.83754 0.83894 0.84445 0.85432 0.86747 0.87397 0.88573 0.89442 0.89692 0.89960 0.91838 0.92238 0.92673 0.93910 0.95948 0.96249 0.96587 0.97406 0.97794 0.98565 0.99926 1.00107 1.01285 1.01949 1.02659 1.04044 1.05422 1.05759 1.05966 1.07237 1.08975 1.09400 1.10435 1.11558 1.12333 1.13667 1.15115 1.16848 1.17947 1.20952 1.22015 1.23051 1.23999 1.24821 1.25444 1.27457 1.28897 1.30278 1.30802 1.33782 1.34412 1.36258 1.37035 1.38155 1.39353 1.41365 1.44290 1.45209 1.46320 1.47686 1.47954 1.48881 1.50128 1.50454 1.51030 1.51682 1.52242 1.54216 1.54639 1.55561 1.56140 1.56680 1.58585 1.58887 1.59471 1.59903 1.61768 1.62478 1.62823 1.63475 1.65029 1.66162 1.67513 1.67694 1.68180 1.70071 1.71511 1.72087 1.72681 1.73249 1.74622 1.76034 1.77130 1.78006 1.78706 1.79789 1.80487 1.81012 1.81487 1.83342 1.83796 1.84458 1.85565 1.87411 1.87841 1.89600 1.90340 1.90543 1.91475 1.92502 1.92904 1.94432 1.96054 1.96447 1.99472 1.99771 2.02305 2.02629 2.03647 2.04690 2.06325 2.07160 2.08952 2.09323 2.11482 2.13336 2.16052 2.16746 2.17598 2.19002 2.19983 2.21884 2.22636 2.23300 2.26359 2.26953 2.28410 2.30393 2.31960 2.32259 2.35196 2.36376 2.38806 2.39256 2.40842 2.41917 2.44405 2.45914 2.46126 2.47492 2.48265 2.49339 2.50113 2.51701 2.53369 2.53731 2.54977 2.56249 2.57131 2.59062 2.59209 2.60552 2.61141 2.62477 2.63461 2.64687 2.67065 2.67841 2.69307 2.69756 2.70136 2.70268 2.72028 2.73353 2.73812 2.74073 2.75478 2.76702 2.78148 2.78646 2.79977 2.80669 2.81546 2.82170 2.82820 2.84106 2.85496 2.86989 2.89192 2.89546 2.91573 2.92664 2.93120 2.94584 2.97888 2.99543 2.99864 3.02305 3.03026 3.04882 3.06093 3.06898 3.10445 3.13422 3.16908 3.19709 3.19950 3.22820 3.26571 3.30835 3.31265 3.33271 3.37553 3.39863 3.42601 3.44246 3.48251 3.49509 3.57257 3.58860 3.61992 3.66134 3.67359 3.70162 3.71539 3.72700 3.78349 3.80543 3.81581 3.83632 3.84549 3.87905 3.91063 3.92302 4.01568 4.03223 4.08238 4.08815 4.10138 4.10727 4.12983 4.16446 4.24604 4.32717 4.34645 4.62788 4.83270 4.84311 4.99623 5.05473 5.12104 5.25603 5.43089 5.79222 9.77465 23.61728 23.80009 23.81665 23.86795 23.91014 23.92737 23.93934 23.98682 23.99438 24.00321 24.07637 24.08839 24.17349 24.17847 25.87928 25.95542 26.56249 35.52655 35.56987 35.60075 50.03369 215.76718 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.382003 -0.255758 0.337045 0.211272 -0.174555 -0.834694 -0.060835 0.264195 0.133455 0.215306 -0.031495 -0.201858 -0.589825 -0.439624 -0.242489 -0.168569 -0.803208 -0.122826 -0.219882 0.191083 0.197880 0.122239 0.118936 0.150862 0.148275 0.203635 0.150645 0.164294 0.156102 0.129582 0.172558 0.227363 0.211837 0.127141 0.129912 -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 Cl O N N N C C C C C C C C C C C C C C 0.382003 -0.255758 0.337045 0.211272 -0.174555 -0.834694 0.328128 0.264195 0.133455 0.215306 0.090743 -0.082922 -0.087054 0.031417 -0.112907 0.003988 -0.364008 0.004315 -0.089970 0.00000 -3.33773572e-01 -1.32870126e+00 -1.29125860e-01 2.00694308e+02 1.26412895e+01 2.11794958e+02 -1.79720642e+01 5.76807960e+00 1.71530753e+02 -2.6246 -0.0014 -0.0009 0.0008 3.5911 4.7494 32.1008 37.6477 60.1513 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 32.0997 37.6414 60.1486 66.1675 77.0770 90.1961 108.4892 118.1689 130.8465 149.7090 173.7907 197.7012 228.9522 238.6755 270.7172 306.0656 310.6620 384.6286 397.4637 426.7913 489.0978 507.7734 529.1005 551.4566 576.8766 585.2529 602.3930 635.2748 666.7763 704.3649 761.3512 771.2774 776.2231 785.0760 788.2382 801.6828 868.2044 905.1701 906.2536 908.9794 933.2679 935.3462 939.0172 981.5516 994.7725 1014.7991 1037.5931 1047.9786 1053.7465 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1.4203 1.8198 1.7680 1.2419 1.1321 1.1272 1.6336 1.4010 3.8983 6.6015 5.3459 11.0807 1.0379 1.0367 1.0990 1.0575 1.0586 1.0996 1.1009 1.1013 1.1071 1.0871 1.1088 1.0911 1.0968 1.0941 1.0942 1.1071 0.0039 0.0044 0.0080 0.0122 0.0116 0.0317 0.0224 0.0099 0.0190 0.0374 0.0336 0.1060 0.0955 0.1804 0.2869 0.2554 0.1910 0.3357 0.3044 0.2913 0.4947 0.6675 0.5090 0.6722 0.8392 0.7785 0.8990 0.8738 1.4967 1.5020 1.4181 1.3776 0.4721 0.6323 0.9021 2.1220 0.5715 0.7630 1.0489 0.6387 1.4366 1.1011 3.1131 1.4867 0.7711 0.9318 1.3968 2.3427 1.1022 1.1229 1.0724 1.2603 1.2382 1.2673 1.4149 1.1020 0.9613 1.8801 2.2996 3.2433 1.5945 4.3344 6.0003 2.1475 2.8529 1.8874 2.3068 1.4830 1.9058 1.9975 1.3806 1.7885 2.3064 2.2721 1.6194 1.4823 1.4832 2.1912 1.8964 5.5071 10.3013 8.3730 19.8904 5.6044 5.6502 6.1215 5.9346 5.9832 6.2216 6.2747 6.3002 6.4213 6.3939 6.5224 6.4533 6.5541 6.7191 6.8078 6.9568 0.8277 0.5758 0.9099 1.6256 2.5459 1.3263 4.5578 0.7323 0.5315 0.3074 3.6784 0.9585 0.0445 2.1886 0.0438 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF28 gas Redundant internal coordinates found in file. 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0.2226322 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= 522 RedAO= T EigKep= 1.20D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.36D-07 NBFU= 520 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= 539 538 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07175028359 -1243.07175028 1 1.238640356387e+03 -6.095495130010e+03 2.023382790584e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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. PT198.100S 2022-11-12T02:10:25.000 -101.54593 -19.11472 -14.39705 -14.36864 -14.33608 -10.30125 -10.26493 -10.24986 -10.23007 -10.21044 -10.20749 -10.20618 -10.19602 -10.19340 -10.19011 -10.18887 -10.18871 -10.17716 -10.17299 -9.46018 -7.22522 -7.21469 -7.21462 -1.07440 -1.05932 -0.97314 -0.88020 -0.86603 -0.84576 -0.80721 -0.79457 -0.77683 -0.74282 -0.72128 -0.70107 -0.68901 -0.63885 -0.61197 -0.60370 -0.59303 -0.56634 -0.54858 -0.53641 -0.52033 -0.50701 -0.49146 -0.48524 -0.46178 -0.45732 -0.44944 -0.44554 -0.44288 -0.43177 -0.42974 -0.42683 -0.42304 -0.41570 -0.41314 -0.40659 -0.39833 -0.39371 -0.36946 -0.36738 -0.36689 -0.30830 -0.30679 -0.30441 -0.29644 -0.28354 -0.27361 -0.26364 -0.26094 -0.25870 -0.04007 -0.03067 -0.01507 -0.01003 -0.00511 0.00294 0.00613 0.00878 0.01382 0.02210 0.02627 0.03094 0.03505 0.04063 0.04415 0.04510 0.05033 0.05422 0.06193 0.06308 0.06869 0.07157 0.07458 0.07991 0.08240 0.08965 0.09036 0.09564 0.09830 0.10589 0.10673 0.10973 0.11292 0.11501 0.12171 0.12758 0.12977 0.13497 0.13810 0.14200 0.14473 0.14549 0.14964 0.15205 0.15577 0.15834 0.15998 0.16337 0.16907 0.17256 0.17672 0.17759 0.17990 0.18363 0.18735 0.18828 0.19213 0.19398 0.19898 0.20088 0.20223 0.20531 0.21079 0.21297 0.21842 0.21950 0.22356 0.22843 0.23179 0.23453 0.23827 0.24218 0.24498 0.24553 0.25114 0.25209 0.25640 0.26112 0.26382 0.26420 0.27478 0.27845 0.28110 0.28269 0.28775 0.29145 0.29830 0.30034 0.30611 0.30776 0.31297 0.31590 0.33034 0.33209 0.33490 0.33677 0.34011 0.34494 0.35631 0.35894 0.36163 0.37120 0.38167 0.38426 0.38621 0.39384 0.39950 0.40637 0.41661 0.42087 0.43293 0.44295 0.44613 0.45874 0.46302 0.47594 0.47928 0.48208 0.48691 0.50058 0.51040 0.51302 0.52049 0.53414 0.54278 0.54746 0.55053 0.55519 0.56249 0.57065 0.57572 0.58316 0.58610 0.59661 0.60496 0.60931 0.62036 0.62369 0.63263 0.64605 0.65180 0.65359 0.65651 0.66395 0.67009 0.68046 0.68247 0.68742 0.69281 0.69766 0.70447 0.70634 0.71205 0.72009 0.72445 0.72758 0.72970 0.73381 0.73819 0.74607 0.75770 0.76163 0.76685 0.77035 0.78125 0.78995 0.79440 0.81199 0.81693 0.82275 0.83754 0.83894 0.84445 0.85432 0.86747 0.87397 0.88573 0.89442 0.89692 0.89960 0.91838 0.92238 0.92673 0.93910 0.95948 0.96249 0.96587 0.97406 0.97794 0.98565 0.99926 1.00107 1.01285 1.01949 1.02659 1.04044 1.05422 1.05759 1.05966 1.07237 1.08975 1.09400 1.10435 1.11558 1.12333 1.13667 1.15115 1.16848 1.17947 1.20952 1.22015 1.23051 1.23999 1.24821 1.25444 1.27457 1.28897 1.30278 1.30802 1.33782 1.34412 1.36258 1.37035 1.38155 1.39353 1.41365 1.44290 1.45209 1.46320 1.47686 1.47954 1.48881 1.50128 1.50454 1.51030 1.51682 1.52242 1.54216 1.54639 1.55561 1.56140 1.56680 1.58585 1.58887 1.59471 1.59903 1.61768 1.62478 1.62823 1.63475 1.65029 1.66162 1.67513 1.67694 1.68180 1.70071 1.71511 1.72087 1.72681 1.73249 1.74622 1.76034 1.77130 1.78006 1.78706 1.79789 1.80487 1.81012 1.81487 1.83342 1.83796 1.84458 1.85565 1.87411 1.87841 1.89600 1.90340 1.90543 1.91475 1.92502 1.92904 1.94432 1.96054 1.96447 1.99472 1.99771 2.02305 2.02629 2.03647 2.04690 2.06325 2.07160 2.08952 2.09323 2.11482 2.13336 2.16052 2.16746 2.17598 2.19002 2.19983 2.21884 2.22636 2.23300 2.26359 2.26953 2.28410 2.30393 2.31960 2.32259 2.35196 2.36376 2.38806 2.39256 2.40842 2.41917 2.44405 2.45914 2.46126 2.47492 2.48265 2.49339 2.50113 2.51701 2.53369 2.53731 2.54977 2.56249 2.57131 2.59062 2.59209 2.60552 2.61141 2.62477 2.63461 2.64687 2.67065 2.67841 2.69307 2.69756 2.70136 2.70268 2.72028 2.73353 2.73812 2.74073 2.75478 2.76702 2.78148 2.78646 2.79977 2.80669 2.81546 2.82170 2.82820 2.84106 2.85496 2.86989 2.89192 2.89546 2.91573 2.92664 2.93120 2.94584 2.97888 2.99543 2.99864 3.02305 3.03026 3.04882 3.06093 3.06898 3.10445 3.13422 3.16908 3.19709 3.19950 3.22820 3.26571 3.30835 3.31265 3.33271 3.37553 3.39863 3.42601 3.44246 3.48251 3.49509 3.57257 3.58860 3.61992 3.66134 3.67359 3.70162 3.71539 3.72700 3.78349 3.80543 3.81581 3.83632 3.84549 3.87905 3.91063 3.92302 4.01568 4.03223 4.08238 4.08815 4.10138 4.10727 4.12983 4.16446 4.24604 4.32717 4.34645 4.62788 4.83270 4.84311 4.99623 5.05473 5.12104 5.25603 5.43089 5.79222 9.77465 23.61728 23.80009 23.81665 23.86795 23.91014 23.92737 23.93934 23.98682 23.99438 24.00321 24.07637 24.08839 24.17349 24.17847 25.87928 25.95542 26.56249 35.52655 35.56987 35.60075 50.03369 215.76718 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.382003 -0.255758 0.337045 0.211272 -0.174555 -0.834694 -0.060835 0.264195 0.133455 0.215306 -0.031495 -0.201858 -0.589825 -0.439624 -0.242489 -0.168569 -0.803208 -0.122826 -0.219882 0.191083 0.197880 0.122239 0.118936 0.150862 0.148275 0.203635 0.150645 0.164294 0.156102 0.129582 0.172558 0.227363 0.211837 0.127141 0.129912 -0.00000 -0.8484 -3.3772 -0.3282 3.4976 -119.3094 -130.9043 -113.1909 11.2958 -7.1141 1.1407 1.8255 -9.7694 7.9440 11.2958 -7.1141 1.1407 12.6426 -28.2611 7.6951 -4.1818 -3.0563 -9.2683 -5.2196 -4.1238 -13.1571 3.1238 -3402.8518 -2686.2087 -1011.3251 12.9702 -141.0994 85.3164 17.9127 6.6242 11.9525 -987.3266 -761.1546 -600.1754 -2.5523 -16.8827 8.6145 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-PIMPOLLAR APULGAR 2022-11-12T00:00:00.000 0 Wavefunction metazachlor CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.0717503 RMSD=2.680e-09 Dipole=0.3820008,1.3193546,0.0830902 Quadrupole=2.1886678,-7.1297828,4.941115,7.0301219,6.5770659,-3.3561558 PG=C01 [X(C14H16Cl1N3O1)] 0 2.3736499878 -3.0018640583 -1.315160823 0 -0.09343245 -2.5567896749 0.2682390122 0 0.0796882534 -0.3149439342 0.6101257262 0 -2.3485521051 -0.182898636 0.7678477133 0 -2.9831634533 1.0128352403 0.7560551536 0 0.6972506051 0.9469754667 0.2901837825 0 -1.0930753405 -0.3293680146 1.4800015569 0 0.3305806568 1.6286572401 -0.8812861406 0 1.6561613039 1.4598215778 1.1817267132 0 0.4980472281 -1.5127207168 0.0737039872 0 0.9597188071 2.8491542609 -1.1498644823 0 2.2537305909 2.6839601935 0.8793349865 0 -0.7223730384 1.0997467086 -1.8223013485 0 2.0319426326 0.7015586349 2.4309864757 0 1.9081363104 3.3740250654 -0.2798687923 0 -2.9768412257 -1.1131822338 -0.0025559826 0 1.7674291736 -1.4019275359 -0.7804368117 0 -4.0858554755 -0.4923894743 -0.5386487813 0 -4.0397462984 0.8256222957 -0.0296788738 0 -1.0315823978 0.5092385085 2.1695704631 0 -1.1028305849 -1.2734017001 2.0219404189 0 0.6950561316 3.3913460708 -2.0511553951 0 2.9972451854 3.0947435422 1.5535240342 0 -0.5651226934 1.4846328299 -2.8315967167 0 -0.7388403174 0.0102908656 -1.8697160817 0 -1.7160541209 1.4134694841 -1.4917174983 0 2.8657571188 1.1843666473 2.9424339021 0 1.1957665327 0.6489147652 3.1349169856 0 2.3197005201 -0.3296583549 2.2082928812 0 2.3827008994 4.3223215114 -0.5057841365 0 -2.5741940869 -2.1083843808 -0.1018367448 0 1.5665548533 -0.8080694324 -1.6712862511 0 2.5630818502 -0.9106097072 -0.2221375125 0 -4.824199534 -0.9278099181 -1.1918610056 0 -4.7312001488 1.6380567371 -0.1970291441 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3737,-3.0019,-1.3152;-.0934,-2.5568,.2682;.0797,-.3149,.6101;-2.3486,-.1829,.7678;-2.9832,1.0128,.7561;.6973,.947,.2902;-1.0931,-.3294,1.48;.3306,1.6287,-.8813;1.6562,1.4598,1.1817;.498,-1.5127,.0737;.9597,2.8492,-1.1499;2.2537,2.684,.8793;-.7224,1.0997,-1.8223;2.0319,.7016,2.431;1.9081,3.374,-.2799;-2.9768,-1.1132,-.0026;1.7674,-1.4019,-.7804;-4.0859,-.4924,-.5386;-4.0397,.8256,-.0297;-1.0316,.5092,2.1696;-1.1028,-1.2734,2.0219;.6951,3.3913,-2.0512;2.9972,3.0947,1.5535;-.5651,1.4846,-2.8316;-.7388,.0103,-1.8697;-1.7161,1.4135,-1.4917;2.8658,1.1844,2.9424;1.1958,.6489,3.1349;2.3197,-.3297,2.2083;2.3827,4.3223,-.5058;-2.5742,-2.1084,-.1018;1.5666,-.8081,-1.6713;2.5631,-.9106,-.2221;-4.8242,-.9278,-1.1919;-4.7312,1.6381,-.197; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF28 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 541 A 522 A 522 829 541 73 73 1590.4426773688 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 -0.0424446129 0.000000 2.965087 0.000000 4.023497 2.274364 0.000000 5.880874 3.312179 2.436937 0.000000 7.007367 4.618521 3.341460 1.353754 0.000000 4.580478 3.591940 1.440898 3.283549 3.710367 0.000000 5.193588 2.725631 1.460228 1.450806 2.428588 2.499997 0.000000 5.079774 4.361096 2.462690 3.630307 3.747135 1.404094 3.381766 0.000000 5.162933 4.475344 2.441677 4.348282 4.680206 1.406190 3.293701 2.457985 0.000000 2.768461 1.215636 1.377477 3.217668 4.354637 2.477226 2.430981 3.287599 3.377122 0.000000 6.021706 5.687212 3.726062 4.880125 4.748781 2.400190 4.607946 1.399129 2.802070 4.553703 0.000000 6.095801 5.774779 3.713807 5.423312 5.498447 2.405586 4.543353 2.812820 1.395366 4.619913 2.412345 0.000000 5.163890 4.258660 2.925979 3.316400 3.430255 2.549758 3.617319 1.507968 3.848541 3.450978 2.518339 4.320389 0.000000 5.278799 4.451014 2.856590 4.768336 5.296563 2.534693 3.425335 3.837355 1.508915 3.579476 4.310954 2.527198 5.082840 0.000000 6.476148 6.283412 4.212340 5.645247 5.529301 2.771601 5.081293 2.428311 2.421555 5.098397 1.389920 1.392616 3.804079 3.808693 0.000000 5.823900 3.235951 3.217909 1.361505 2.257317 4.222428 2.522086 4.385076 5.430247 3.498613 5.702011 6.523412 3.645704 5.856904 6.638896 0.000000 1.792549 2.428216 2.442062 4.563389 5.546171 2.794433 3.800323 3.355465 3.471610 1.534002 4.342876 4.436869 3.680078 3.848098 4.804174 4.816282 0.000000 6.973209 4.566427 4.324688 2.195664 2.271099 5.063283 3.613621 4.911329 6.304092 4.735844 6.082542 7.231198 3.936455 6.904470 7.137511 1.379381 5.928462 0.000000 7.578507 5.206041 4.322035 2.124453 1.329960 4.749335 3.506566 4.524363 5.857736 5.105889 5.508552 6.624770 3.780688 6.552532 6.475667 2.211214 6.264894 1.413624 0.000000 6.005564 3.727696 2.084722 2.044087 2.461768 2.590863 1.087450 3.523679 3.017186 3.289490 4.523177 4.145769 4.047141 3.080667 4.780031 3.336827 4.493280 4.203129 3.739766 0.000000 5.119545 2.396130 2.076105 2.076961 3.219471 3.342057 1.088574 4.348027 3.973475 2.532925 5.595527 5.313451 4.533738 3.727545 5.996901 2.763362 4.013506 4.008121 4.152170 1.790161 0.000000 6.650752 6.432855 4.604094 5.475907 5.202600 3.384793 5.432329 2.146744 3.886649 5.348244 1.084594 3.393764 2.704239 5.395537 2.146933 6.162010 5.073478 6.342570 5.752187 5.394660 6.448440 0.000000 6.766598 6.568415 4.585641 6.319634 6.382444 3.391004 5.334854 3.897282 2.147023 5.446520 3.394133 1.084476 5.404791 2.725634 2.150694 7.471127 5.213432 8.210665 7.561395 4.826572 6.009220 4.287396 0.000000 5.573564 5.115131 3.936967 4.349400 4.352098 3.410011 4.707357 2.150986 4.587100 4.307578 2.648638 4.811999 1.091578 5.920535 4.024690 4.535251 4.240317 4.643467 4.511989 5.116703 5.608271 2.415097 5.874709 0.000000 4.366716 3.402544 2.631612 3.096003 3.596770 2.757699 3.385478 2.177100 4.141072 2.761582 3.385622 4.864285 1.090611 5.162473 4.566049 3.123640 3.076081 3.636886 3.866068 4.080500 4.114043 3.677025 5.932180 1.768920 0.000000 6.020965 4.636087 3.260345 2.837971 2.611236 3.035923 3.500957 2.146543 4.303637 3.989408 3.055784 4.795334 1.093211 5.471920 4.295010 3.192359 4.535089 3.186942 2.807609 3.832906 4.465547 3.168346 5.857932 1.767762 1.751211 0.000000 5.991144 5.468489 3.930620 5.812681 6.246563 3.434124 4.483576 4.609268 2.153854 4.594556 4.811591 2.622925 5.965278 1.090839 4.011842 6.934526 4.664226 7.953261 7.526495 4.030183 4.757901 5.875256 2.365565 6.723134 6.126040 6.380218 0.000000 5.875269 4.489590 2.923906 4.342479 4.822331 2.903423 2.989077 4.223545 2.164367 3.811890 4.822460 3.216885 5.334466 1.094294 4.426563 5.509934 4.456764 6.534003 6.120171 2.431561 3.196493 5.887868 3.424647 6.276818 5.403415 5.519872 1.764264 0.000000 4.422479 3.814070 2.751728 4.887638 5.659651 2.818028 3.489620 4.163784 2.167109 3.045411 4.819919 3.294295 5.248152 1.093529 4.480804 5.792678 3.222929 6.971608 6.840011 3.454902 3.555151 5.884577 3.551664 6.083942 5.108855 5.745945 1.769015 1.754841 0.000000 7.368776 7.352042 5.296542 6.656118 6.429420 3.855810 6.136985 3.407055 3.401391 6.159176 2.147077 2.149283 4.664728 4.675209 1.084212 7.650009 5.763768 8.063792 7.328125 5.775332 7.060484 2.470432 2.474947 4.706543 5.495265 5.121843 4.687250 5.306358 5.386195 0.000000 5.172197 2.547980 3.281221 2.124797 3.262705 4.493468 2.803716 4.796951 5.681156 3.134373 6.177709 6.872999 4.084280 5.960492 7.083770 1.078151 4.450761 2.255519 3.280464 3.793533 2.715241 6.688414 7.800878 4.939406 3.314017 3.882219 7.050026 5.682594 5.696558 8.129450 0.000000 2.364522 3.094404 2.767451 4.654919 5.468786 2.771865 4.151313 2.844182 3.645688 2.164078 3.743717 4.378601 2.983582 4.395930 4.420705 4.849763 1.089326 5.773410 6.065842 4.820560 4.580620 4.305682 5.261010 3.338690 2.454371 3.967745 5.190775 5.035859 3.980859 5.324040 4.615170 0.000000 2.367262 3.163455 2.686024 5.062982 5.951247 2.682242 4.074629 3.444766 2.900394 2.171273 4.191333 3.772250 4.170884 3.149645 4.334787 5.547973 1.089107 6.669592 6.829999 4.545090 4.313516 5.034049 4.402763 4.725688 3.803323 5.032314 3.807237 3.946072 2.510723 5.243716 5.276433 1.761707 0.000000 7.491725 5.212065 5.260311 3.244099 3.309063 6.016451 4.627988 5.762269 7.302724 5.501826 6.908034 8.211689 4.618812 7.923797 8.041260 2.204890 6.621452 1.077696 2.245119 5.267663 4.929152 7.060855 9.213744 5.162204 4.246137 3.902829 8.982712 7.579384 7.934364 8.942818 2.764857 6.409831 7.450677 0.000000 8.559088 6.270734 5.254556 3.150219 2.086841 5.493910 4.463087 5.107829 6.536905 6.111115 5.895864 7.144350 4.359126 7.315982 6.863034 3.268778 7.198198 2.252105 1.079891 4.534556 5.154171 5.996338 8.056999 4.931601 4.624548 3.289037 8.232607 6.870895 7.705367 7.609743 4.324067 6.915106 7.726764 2.753545 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5295,3.1379,-.7578;-.0097,2.5332,.6832;-.0962,.2606,.6527;2.3383,.1977,.7404;3.0135,-.9545,.519;-.6774,-.9541,.1401;1.0967,.1766,1.4906;-.3167,-1.4191,-1.1347;-1.5954,-1.6432,.9525;-.5692,1.5134,.3299;-.9096,-2.6019,-1.5896;-2.1575,-2.8228,.4631;.6934,-.7024,-1.995;-1.9659,-1.1159,2.3169;-1.8172,-3.2989,-.8006;2.9145,1.2655,.1228;-1.8549,1.4962,-.5067;4.0306,.7845,-.5295;4.043,-.6001,-.2448;1.0816,-.7658,2.033;1.0872,1.0182,2.181;-.6489,-2.9778,-2.573;-2.8692,-3.3672,1.074;.5244,-.9217,-3.0509;.6708,.3798,-1.8618;1.7053,-1.028,-1.7397;-2.7694,-1.708,2.7571;-1.1147,-1.1478,3.0039;-2.2948,-.0739,2.2734;-2.2641,-4.2145,-1.1713;2.4752,2.2473,.1972;-1.6559,1.0652,-1.4871;-2.6188,.8895,-.0224;4.7368,1.3495,-1.1155;4.7579,-1.3468,-.5573; 0.3847347 0.3169923 0.2226322 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= 522 RedAO= T EigKep= 1.20D-06 NBF= 522 NBsUse= 520 1.00D-06 EigRej= 3.36D-07 NBFU= 520 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= 539 538 539 539 539 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07175028359 -1243.07175028 1 1.238640356387e+03 -6.095495130010e+03 2.023382790584e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324025101 LenY= 11323731879 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 5.1009 243.06 0.0059 0.000 70 75 -0.23978 71 74 0.49342 72 74 0.22382 72 75 0.23320 73 75 -0.26265 -1242.88429512 2 Singlet-A 5.3372 232.30 0.0353 0.000 71 75 0.10614 72 74 -0.18860 73 74 0.62487 3 Singlet-A 5.4325 228.23 0.0074 0.000 71 74 -0.26636 72 74 0.57139 73 74 0.25333 4 Singlet-A 5.4947 225.64 0.0034 0.000 68 76 -0.22530 69 74 0.30235 69 76 -0.19810 70 74 0.27258 70 76 -0.19272 71 76 -0.10581 72 74 0.13906 72 76 0.16885 73 76 -0.25236 5 Singlet-A 5.6739 218.52 0.0028 0.000 72 75 0.36830 73 75 0.57421 6 Singlet-A 5.7009 217.48 0.0087 0.000 69 74 0.36742 69 76 0.11740 70 74 0.32616 71 75 0.17535 72 74 -0.15233 72 75 0.21264 72 76 -0.10988 73 74 0.12361 73 75 -0.12460 73 76 0.18434 7 Singlet-A 5.7673 214.98 0.0173 0.000 70 74 -0.13555 70 75 0.37382 71 74 -0.15036 71 75 -0.23370 72 75 0.42520 73 75 -0.19980 8 Singlet-A 5.8236 212.90 0.0116 0.000 69 74 0.46163 70 74 -0.37086 71 75 -0.31843 9 Singlet-A 5.9955 206.80 0.0377 0.000 68 74 0.16137 70 76 -0.11854 71 75 -0.11628 72 76 0.17994 72 78 0.11917 73 76 0.57869 10 Singlet-A 6.0244 205.80 0.0158 0.000 68 74 -0.12561 69 75 -0.19289 70 75 -0.16008 71 74 -0.12542 71 76 0.29202 72 76 0.51077 72 78 0.10952 PT11535.800S 2022-11-12T02:34:30.000 -101.54593 -19.11472 -14.39705 -14.36864 -14.33608 -10.30125 -10.26493 -10.24986 -10.23007 -10.21044 -10.20749 -10.20618 -10.19602 -10.19340 -10.19011 -10.18887 -10.18871 -10.17716 -10.17299 -9.46018 -7.22522 -7.21469 -7.21462 -1.07440 -1.05932 -0.97314 -0.88020 -0.86603 -0.84576 -0.80721 -0.79457 -0.77683 -0.74282 -0.72128 -0.70107 -0.68901 -0.63885 -0.61197 -0.60370 -0.59303 -0.56634 -0.54858 -0.53641 -0.52033 -0.50701 -0.49146 -0.48524 -0.46178 -0.45732 -0.44944 -0.44554 -0.44288 -0.43177 -0.42974 -0.42683 -0.42304 -0.41570 -0.41314 -0.40659 -0.39833 -0.39371 -0.36946 -0.36738 -0.36689 -0.30830 -0.30679 -0.30441 -0.29644 -0.28354 -0.27361 -0.26364 -0.26094 -0.25870 -0.04007 -0.03067 -0.01507 -0.01003 -0.00511 0.00294 0.00613 0.00878 0.01382 0.02210 0.02627 0.03094 0.03505 0.04063 0.04415 0.04510 0.05033 0.05422 0.06193 0.06308 0.06869 0.07157 0.07458 0.07991 0.08240 0.08965 0.09036 0.09564 0.09830 0.10589 0.10673 0.10973 0.11292 0.11501 0.12171 0.12758 0.12977 0.13497 0.13810 0.14200 0.14473 0.14549 0.14964 0.15205 0.15577 0.15834 0.15998 0.16337 0.16907 0.17256 0.17672 0.17759 0.17990 0.18363 0.18735 0.18828 0.19213 0.19398 0.19898 0.20088 0.20223 0.20531 0.21079 0.21297 0.21842 0.21950 0.22356 0.22843 0.23179 0.23453 0.23827 0.24218 0.24498 0.24553 0.25114 0.25209 0.25640 0.26112 0.26382 0.26420 0.27478 0.27845 0.28110 0.28269 0.28775 0.29145 0.29830 0.30034 0.30611 0.30776 0.31297 0.31590 0.33034 0.33209 0.33490 0.33677 0.34011 0.34494 0.35631 0.35894 0.36163 0.37120 0.38167 0.38426 0.38621 0.39384 0.39950 0.40637 0.41661 0.42087 0.43293 0.44295 0.44613 0.45874 0.46302 0.47594 0.47928 0.48208 0.48691 0.50058 0.51040 0.51302 0.52049 0.53414 0.54278 0.54746 0.55053 0.55519 0.56249 0.57065 0.57572 0.58316 0.58610 0.59661 0.60496 0.60931 0.62036 0.62369 0.63263 0.64605 0.65180 0.65359 0.65651 0.66395 0.67009 0.68046 0.68247 0.68742 0.69281 0.69766 0.70447 0.70634 0.71205 0.72009 0.72445 0.72758 0.72970 0.73381 0.73819 0.74607 0.75770 0.76163 0.76685 0.77035 0.78125 0.78995 0.79440 0.81199 0.81693 0.82275 0.83754 0.83894 0.84445 0.85432 0.86747 0.87397 0.88573 0.89442 0.89692 0.89960 0.91838 0.92238 0.92673 0.93910 0.95948 0.96249 0.96587 0.97406 0.97794 0.98565 0.99926 1.00107 1.01285 1.01949 1.02659 1.04044 1.05422 1.05759 1.05966 1.07237 1.08975 1.09400 1.10435 1.11558 1.12333 1.13667 1.15115 1.16848 1.17947 1.20952 1.22015 1.23051 1.23999 1.24821 1.25444 1.27457 1.28897 1.30278 1.30802 1.33782 1.34412 1.36258 1.37035 1.38155 1.39353 1.41365 1.44290 1.45209 1.46320 1.47686 1.47954 1.48881 1.50128 1.50454 1.51030 1.51682 1.52242 1.54216 1.54639 1.55561 1.56140 1.56680 1.58585 1.58887 1.59471 1.59903 1.61768 1.62478 1.62823 1.63475 1.65029 1.66162 1.67513 1.67694 1.68180 1.70071 1.71511 1.72087 1.72681 1.73249 1.74622 1.76034 1.77130 1.78006 1.78706 1.79789 1.80487 1.81012 1.81487 1.83342 1.83796 1.84458 1.85565 1.87411 1.87841 1.89600 1.90340 1.90543 1.91475 1.92502 1.92904 1.94432 1.96054 1.96447 1.99472 1.99771 2.02305 2.02629 2.03647 2.04690 2.06325 2.07160 2.08952 2.09323 2.11482 2.13336 2.16052 2.16746 2.17598 2.19002 2.19983 2.21884 2.22636 2.23300 2.26359 2.26953 2.28410 2.30393 2.31960 2.32259 2.35196 2.36376 2.38806 2.39256 2.40842 2.41917 2.44405 2.45914 2.46126 2.47492 2.48265 2.49339 2.50113 2.51701 2.53369 2.53731 2.54977 2.56249 2.57131 2.59062 2.59209 2.60552 2.61141 2.62477 2.63461 2.64687 2.67065 2.67841 2.69307 2.69756 2.70136 2.70268 2.72028 2.73353 2.73812 2.74073 2.75478 2.76702 2.78148 2.78646 2.79977 2.80669 2.81546 2.82170 2.82820 2.84106 2.85496 2.86989 2.89192 2.89546 2.91573 2.92664 2.93120 2.94584 2.97888 2.99543 2.99864 3.02305 3.03026 3.04882 3.06093 3.06898 3.10445 3.13422 3.16908 3.19709 3.19950 3.22820 3.26571 3.30835 3.31265 3.33271 3.37553 3.39863 3.42601 3.44246 3.48251 3.49509 3.57257 3.58860 3.61992 3.66134 3.67359 3.70162 3.71539 3.72700 3.78349 3.80543 3.81581 3.83632 3.84549 3.87905 3.91063 3.92302 4.01568 4.03223 4.08238 4.08815 4.10138 4.10727 4.12983 4.16446 4.24604 4.32717 4.34645 4.62788 4.83270 4.84311 4.99623 5.05473 5.12104 5.25603 5.43089 5.79222 9.77465 23.61728 23.80009 23.81665 23.86795 23.91014 23.92737 23.93934 23.98682 23.99438 24.00321 24.07637 24.08839 24.17349 24.17847 25.87928 25.95542 26.56249 35.52655 35.56987 35.60075 50.03369 215.76718 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H 0.382003 -0.255758 0.337045 0.211272 -0.174555 -0.834694 -0.060835 0.264195 0.133455 0.215306 -0.031495 -0.201858 -0.589825 -0.439624 -0.242489 -0.168569 -0.803208 -0.122826 -0.219882 0.191083 0.197880 0.122239 0.118936 0.150862 0.148275 0.203635 0.150645 0.164294 0.156102 0.129582 0.172558 0.227363 0.211837 0.127141 0.129912 -0.00000 -0.8484 -3.3772 -0.3282 3.4976 -119.3094 -130.9043 -113.1909 11.2958 -7.1141 1.1407 1.8255 -9.7694 7.9440 11.2958 -7.1141 1.1407 12.6426 -28.2611 7.6951 -4.1818 -3.0563 -9.2683 -5.2196 -4.1238 -13.1571 3.1238 -3402.8518 -2686.2087 -1011.3251 12.9702 -141.0994 85.3164 17.9127 6.6242 11.9525 -987.3266 -761.1546 -600.1754 -2.5523 -16.8827 8.6145 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2022-11-12T00:00:00.000 0 Electronic spectrum metazachlorCONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.0717503 RMSD=3.014e-09 PG=C01 [X(C14H16Cl1N3O1)] 0 2.3736499878 -3.0018640583 -1.315160823 0 -0.09343245 -2.5567896749 0.2682390122 0 0.0796882534 -0.3149439342 0.6101257262 0 -2.3485521051 -0.182898636 0.7678477133 0 -2.9831634533 1.0128352403 0.7560551536 0 0.6972506051 0.9469754667 0.2901837825 0 -1.0930753405 -0.3293680146 1.4800015569 0 0.3305806568 1.6286572401 -0.8812861406 0 1.6561613039 1.4598215778 1.1817267132 0 0.4980472281 -1.5127207168 0.0737039872 0 0.9597188071 2.8491542609 -1.1498644823 0 2.2537305909 2.6839601935 0.8793349865 0 -0.7223730384 1.0997467086 -1.8223013485 0 2.0319426326 0.7015586349 2.4309864757 0 1.9081363104 3.3740250654 -0.2798687923 0 -2.9768412257 -1.1131822338 -0.0025559826 0 1.7674291736 -1.4019275359 -0.7804368117 0 -4.0858554755 -0.4923894743 -0.5386487813 0 -4.0397462984 0.8256222957 -0.0296788738 0 -1.0315823978 0.5092385085 2.1695704631 0 -1.1028305849 -1.2734017001 2.0219404189 0 0.6950561316 3.3913460708 -2.0511553951 0 2.9972451854 3.0947435422 1.5535240342 0 -0.5651226934 1.4846328299 -2.8315967167 0 -0.7388403174 0.0102908656 -1.8697160817 0 -1.7160541209 1.4134694841 -1.4917174983 0 2.8657571188 1.1843666473 2.9424339021 0 1.1957665327 0.6489147652 3.1349169856 0 2.3197005201 -0.3296583549 2.2082928812 0 2.3827008994 4.3223215114 -0.5057841365 0 -2.5741940869 -2.1083843808 -0.1018367448 0 1.5665548533 -0.8080694324 -1.6712862511 0 2.5630818502 -0.9106097072 -0.2221375125 0 -4.824199534 -0.9278099181 -1.1918610056 0 -4.7312001488 1.6380567371 -0.1970291441 Gaussian 16 12-Nov-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 99 C1[X(C14H16ClN3O)] 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.3737,-3.0019,-1.3152;-.0934,-2.5568,.2682;.0797,-.3149,.6101;-2.3486,-.1829,.7678;-2.9832,1.0128,.7561;.6973,.947,.2902;-1.0931,-.3294,1.48;.3306,1.6287,-.8813;1.6562,1.4598,1.1817;.498,-1.5127,.0737;.9597,2.8492,-1.1499;2.2537,2.684,.8793;-.7224,1.0997,-1.8223;2.0319,.7016,2.431;1.9081,3.374,-.2799;-2.9768,-1.1132,-.0026;1.7674,-1.4019,-.7804;-4.0859,-.4924,-.5386;-4.0397,.8256,-.0297;-1.0316,.5092,2.1696;-1.1028,-1.2734,2.0219;.6951,3.3913,-2.0512;2.9972,3.0947,1.5535;-.5651,1.4846,-2.8316;-.7388,.0103,-1.8697;-1.7161,1.4135,-1.4917;2.8658,1.1844,2.9424;1.1958,.6489,3.1349;2.3197,-.3297,2.2083;2.3827,4.3223,-.5058;-2.5742,-2.1084,-.1018;1.5666,-.8081,-1.6713;2.5631,-.9106,-.2221;-4.8242,-.9278,-1.1919;-4.7312,1.6381,-.197; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/15_herbicides/metazach #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 metazachlor CONF28 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1007 A 893 A 893 1295 1007 73 73 1590.4426773688 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 -0.0424446129 0.000000 2.965087 0.000000 4.023497 2.274364 0.000000 5.880874 3.312179 2.436937 0.000000 7.007367 4.618521 3.341460 1.353754 0.000000 4.580478 3.591940 1.440898 3.283549 3.710367 0.000000 5.193588 2.725631 1.460228 1.450806 2.428588 2.499997 0.000000 5.079774 4.361096 2.462690 3.630307 3.747135 1.404094 3.381766 0.000000 5.162933 4.475344 2.441677 4.348282 4.680206 1.406190 3.293701 2.457985 0.000000 2.768461 1.215636 1.377477 3.217668 4.354637 2.477226 2.430981 3.287599 3.377122 0.000000 6.021706 5.687212 3.726062 4.880125 4.748781 2.400190 4.607946 1.399129 2.802070 4.553703 0.000000 6.095801 5.774779 3.713807 5.423312 5.498447 2.405586 4.543353 2.812820 1.395366 4.619913 2.412345 0.000000 5.163890 4.258660 2.925979 3.316400 3.430255 2.549758 3.617319 1.507968 3.848541 3.450978 2.518339 4.320389 0.000000 5.278799 4.451014 2.856590 4.768336 5.296563 2.534693 3.425335 3.837355 1.508915 3.579476 4.310954 2.527198 5.082840 0.000000 6.476148 6.283412 4.212340 5.645247 5.529301 2.771601 5.081293 2.428311 2.421555 5.098397 1.389920 1.392616 3.804079 3.808693 0.000000 5.823900 3.235951 3.217909 1.361505 2.257317 4.222428 2.522086 4.385076 5.430247 3.498613 5.702011 6.523412 3.645704 5.856904 6.638896 0.000000 1.792549 2.428216 2.442062 4.563389 5.546171 2.794433 3.800323 3.355465 3.471610 1.534002 4.342876 4.436869 3.680078 3.848098 4.804174 4.816282 0.000000 6.973209 4.566427 4.324688 2.195664 2.271099 5.063283 3.613621 4.911329 6.304092 4.735844 6.082542 7.231198 3.936455 6.904470 7.137511 1.379381 5.928462 0.000000 7.578507 5.206041 4.322035 2.124453 1.329960 4.749335 3.506566 4.524363 5.857736 5.105889 5.508552 6.624770 3.780688 6.552532 6.475667 2.211214 6.264894 1.413624 0.000000 6.005564 3.727696 2.084722 2.044087 2.461768 2.590863 1.087450 3.523679 3.017186 3.289490 4.523177 4.145769 4.047141 3.080667 4.780031 3.336827 4.493280 4.203129 3.739766 0.000000 5.119545 2.396130 2.076105 2.076961 3.219471 3.342057 1.088574 4.348027 3.973475 2.532925 5.595527 5.313451 4.533738 3.727545 5.996901 2.763362 4.013506 4.008121 4.152170 1.790161 0.000000 6.650752 6.432855 4.604094 5.475907 5.202600 3.384793 5.432329 2.146744 3.886649 5.348244 1.084594 3.393764 2.704239 5.395537 2.146933 6.162010 5.073478 6.342570 5.752187 5.394660 6.448440 0.000000 6.766598 6.568415 4.585641 6.319634 6.382444 3.391004 5.334854 3.897282 2.147023 5.446520 3.394133 1.084476 5.404791 2.725634 2.150694 7.471127 5.213432 8.210665 7.561395 4.826572 6.009220 4.287396 0.000000 5.573564 5.115131 3.936967 4.349400 4.352098 3.410011 4.707357 2.150986 4.587100 4.307578 2.648638 4.811999 1.091578 5.920535 4.024690 4.535251 4.240317 4.643467 4.511989 5.116703 5.608271 2.415097 5.874709 0.000000 4.366716 3.402544 2.631612 3.096003 3.596770 2.757699 3.385478 2.177100 4.141072 2.761582 3.385622 4.864285 1.090611 5.162473 4.566049 3.123640 3.076081 3.636886 3.866068 4.080500 4.114043 3.677025 5.932180 1.768920 0.000000 6.020965 4.636087 3.260345 2.837971 2.611236 3.035923 3.500957 2.146543 4.303637 3.989408 3.055784 4.795334 1.093211 5.471920 4.295010 3.192359 4.535089 3.186942 2.807609 3.832906 4.465547 3.168346 5.857932 1.767762 1.751211 0.000000 5.991144 5.468489 3.930620 5.812681 6.246563 3.434124 4.483576 4.609268 2.153854 4.594556 4.811591 2.622925 5.965278 1.090839 4.011842 6.934526 4.664226 7.953261 7.526495 4.030183 4.757901 5.875256 2.365565 6.723134 6.126040 6.380218 0.000000 5.875269 4.489590 2.923906 4.342479 4.822331 2.903423 2.989077 4.223545 2.164367 3.811890 4.822460 3.216885 5.334466 1.094294 4.426563 5.509934 4.456764 6.534003 6.120171 2.431561 3.196493 5.887868 3.424647 6.276818 5.403415 5.519872 1.764264 0.000000 4.422479 3.814070 2.751728 4.887638 5.659651 2.818028 3.489620 4.163784 2.167109 3.045411 4.819919 3.294295 5.248152 1.093529 4.480804 5.792678 3.222929 6.971608 6.840011 3.454902 3.555151 5.884577 3.551664 6.083942 5.108855 5.745945 1.769015 1.754841 0.000000 7.368776 7.352042 5.296542 6.656118 6.429420 3.855810 6.136985 3.407055 3.401391 6.159176 2.147077 2.149283 4.664728 4.675209 1.084212 7.650009 5.763768 8.063792 7.328125 5.775332 7.060484 2.470432 2.474947 4.706543 5.495265 5.121843 4.687250 5.306358 5.386195 0.000000 5.172197 2.547980 3.281221 2.124797 3.262705 4.493468 2.803716 4.796951 5.681156 3.134373 6.177709 6.872999 4.084280 5.960492 7.083770 1.078151 4.450761 2.255519 3.280464 3.793533 2.715241 6.688414 7.800878 4.939406 3.314017 3.882219 7.050026 5.682594 5.696558 8.129450 0.000000 2.364522 3.094404 2.767451 4.654919 5.468786 2.771865 4.151313 2.844182 3.645688 2.164078 3.743717 4.378601 2.983582 4.395930 4.420705 4.849763 1.089326 5.773410 6.065842 4.820560 4.580620 4.305682 5.261010 3.338690 2.454371 3.967745 5.190775 5.035859 3.980859 5.324040 4.615170 0.000000 2.367262 3.163455 2.686024 5.062982 5.951247 2.682242 4.074629 3.444766 2.900394 2.171273 4.191333 3.772250 4.170884 3.149645 4.334787 5.547973 1.089107 6.669592 6.829999 4.545090 4.313516 5.034049 4.402763 4.725688 3.803323 5.032314 3.807237 3.946072 2.510723 5.243716 5.276433 1.761707 0.000000 7.491725 5.212065 5.260311 3.244099 3.309063 6.016451 4.627988 5.762269 7.302724 5.501826 6.908034 8.211689 4.618812 7.923797 8.041260 2.204890 6.621452 1.077696 2.245119 5.267663 4.929152 7.060855 9.213744 5.162204 4.246137 3.902829 8.982712 7.579384 7.934364 8.942818 2.764857 6.409831 7.450677 0.000000 8.559088 6.270734 5.254556 3.150219 2.086841 5.493910 4.463087 5.107829 6.536905 6.111115 5.895864 7.144350 4.359126 7.315982 6.863034 3.268778 7.198198 2.252105 1.079891 4.534556 5.154171 5.996338 8.056999 4.931601 4.624548 3.289037 8.232607 6.870895 7.705367 7.609743 4.324067 6.915106 7.726764 2.753545 0.000000 C14H16ClN3O 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 0 261.6222999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;3;4;5;2;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35/rA:35nCl0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.5295,3.1379,-.7578;-.0097,2.5332,.6832;-.0962,.2606,.6527;2.3383,.1977,.7404;3.0135,-.9545,.519;-.6774,-.9541,.1401;1.0967,.1766,1.4906;-.3167,-1.4191,-1.1347;-1.5954,-1.6432,.9525;-.5692,1.5134,.3299;-.9096,-2.6019,-1.5896;-2.1575,-2.8228,.4631;.6934,-.7024,-1.995;-1.9659,-1.1159,2.3169;-1.8172,-3.2989,-.8006;2.9145,1.2655,.1228;-1.8549,1.4962,-.5067;4.0306,.7845,-.5295;4.043,-.6001,-.2448;1.0816,-.7658,2.033;1.0872,1.0182,2.181;-.6489,-2.9778,-2.573;-2.8692,-3.3672,1.074;.5244,-.9217,-3.0509;.6708,.3798,-1.8618;1.7053,-1.028,-1.7397;-2.7694,-1.708,2.7571;-1.1147,-1.1478,3.0039;-2.2948,-.0739,2.2734;-2.2641,-4.2145,-1.1713;2.4752,2.2473,.1972;-1.6559,1.0652,-1.4871;-2.6188,.8895,-.0224;4.7368,1.3495,-1.1155;4.7579,-1.3468,-.5573; 0.3847347 0.3169923 0.2226322 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= 893 RedAO= T EigKep= 1.63D-06 NBF= 893 NBsUse= 889 1.00D-06 EigRej= 8.39D-07 NBFU= 889 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= 997 997 997 997 997 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 1 1 -1243.07624653945 -1243.13001276591 -0.053766226456 -1243.12985466577 0.000158100136 -1243.13027975201 -0.000425086236 -1243.13031466268 -0.000034910672 -1243.13032178985 -0.000007127166 -1243.13032254787 -0.000000758017 -1243.13032258457 -0.000000036704 -1243.13032259295 -0.000000008380 -1243.13032259332 -0.000000000366 -1243.13032259337 -0.000000000050 -1243.13032259 11 1.238389015112e+03 -6.095578352205e+03 2.023658781744e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322575397 LenY= 11321560341 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. PT10211.900S 2022-11-12T02:55:48.000 -101.54494 -19.11324 -14.39598 -14.36695 -14.33528 -10.29793 -10.26237 -10.24737 -10.22824 -10.20859 -10.20597 -10.20466 -10.19452 -10.19177 -10.18857 -10.18733 -10.18696 -10.17547 -10.17145 -9.45926 -7.22355 -7.21415 -7.21412 -1.07044 -1.05567 -0.97028 -0.87817 -0.86351 -0.84323 -0.80566 -0.79218 -0.77505 -0.74081 -0.71971 -0.69969 -0.68717 -0.63680 -0.60996 -0.60211 -0.59123 -0.56472 -0.54691 -0.53469 -0.51865 -0.50540 -0.48995 -0.48363 -0.46018 -0.45589 -0.44810 -0.44458 -0.44164 -0.43063 -0.42854 -0.42541 -0.42183 -0.41463 -0.41157 -0.40503 -0.39689 -0.39261 -0.36862 -0.36613 -0.36575 -0.30846 -0.30688 -0.30419 -0.29563 -0.28268 -0.27305 -0.26335 -0.26059 -0.25825 -0.04004 -0.03106 -0.01484 -0.01057 -0.00514 0.00234 0.00539 0.00743 0.01297 0.02113 0.02533 0.02947 0.03404 0.03956 0.04254 0.04374 0.04906 0.05299 0.06057 0.06104 0.06730 0.06978 0.07319 0.07802 0.08111 0.08775 0.08833 0.09454 0.09654 0.10433 0.10525 0.10820 0.11027 0.11223 0.11960 0.12564 0.12684 0.13186 0.13475 0.13897 0.14195 0.14250 0.14772 0.15040 0.15309 0.15456 0.15664 0.15779 0.16514 0.16824 0.17122 0.17341 0.17536 0.17837 0.18149 0.18271 0.18467 0.18867 0.19059 0.19493 0.19609 0.19900 0.20503 0.20699 0.21183 0.21255 0.21422 0.21859 0.22425 0.22777 0.22969 0.23302 0.23745 0.23998 0.24261 0.24329 0.25177 0.25410 0.25619 0.25676 0.26691 0.26994 0.27097 0.27206 0.27724 0.27966 0.28543 0.29044 0.29174 0.29377 0.29940 0.30229 0.30762 0.31428 0.31815 0.32152 0.32387 0.32722 0.33007 0.33333 0.33571 0.33689 0.34544 0.35395 0.35598 0.36218 0.36256 0.36698 0.37449 0.37722 0.38226 0.38557 0.38580 0.39123 0.39793 0.40368 0.40558 0.41402 0.41972 0.42374 0.42502 0.43008 0.43363 0.43665 0.44287 0.44880 0.45155 0.45550 0.46138 0.46749 0.47369 0.47697 0.48050 0.48697 0.48853 0.49058 0.49571 0.50541 0.50740 0.51073 0.51514 0.51953 0.52058 0.52678 0.53045 0.54133 0.54197 0.54922 0.55200 0.55496 0.55548 0.55810 0.56664 0.56780 0.57391 0.57775 0.58164 0.58334 0.58811 0.59635 0.59911 0.60201 0.60761 0.61049 0.61179 0.61538 0.62454 0.62786 0.63388 0.63701 0.63814 0.64190 0.65050 0.65192 0.65518 0.66073 0.66629 0.67278 0.68037 0.68372 0.68679 0.68961 0.69587 0.69940 0.70664 0.71184 0.71758 0.72174 0.72436 0.72911 0.73216 0.73688 0.74668 0.74918 0.75896 0.76837 0.77156 0.77369 0.78040 0.78467 0.78749 0.79124 0.79692 0.80621 0.81158 0.82056 0.82283 0.83243 0.84088 0.84612 0.85305 0.86139 0.86706 0.87190 0.88215 0.88317 0.90104 0.90380 0.90720 0.91212 0.91641 0.92807 0.93503 0.93706 0.94595 0.95969 0.96284 0.97063 0.97798 0.98625 0.99437 1.00001 1.00095 1.01588 1.01925 1.02253 1.03244 1.03336 1.03690 1.04969 1.05535 1.05896 1.06645 1.07123 1.07685 1.08518 1.09003 1.09588 1.09742 1.10924 1.11368 1.11509 1.12067 1.13406 1.13528 1.13770 1.14395 1.14920 1.15418 1.15704 1.16282 1.16511 1.16786 1.17058 1.17599 1.18017 1.18289 1.19255 1.19436 1.19865 1.20264 1.20952 1.21589 1.21890 1.22587 1.23082 1.23294 1.23725 1.24527 1.25041 1.25780 1.26095 1.26398 1.26530 1.27013 1.27653 1.27791 1.28230 1.28888 1.29860 1.30382 1.30936 1.31407 1.32462 1.32985 1.33407 1.34035 1.34332 1.35316 1.36138 1.36503 1.37035 1.37392 1.37561 1.38339 1.38716 1.39289 1.40516 1.41265 1.42030 1.42228 1.43444 1.43541 1.43949 1.44382 1.45690 1.46145 1.46531 1.46980 1.47974 1.48575 1.48915 1.49938 1.50881 1.51079 1.51892 1.52065 1.53556 1.54150 1.55144 1.55283 1.56454 1.57517 1.58161 1.59529 1.60333 1.61013 1.61531 1.62300 1.64284 1.65364 1.65565 1.66658 1.67450 1.69141 1.70329 1.70986 1.71472 1.72275 1.73317 1.74699 1.75050 1.76758 1.77271 1.77658 1.79231 1.80512 1.80751 1.81785 1.83018 1.84307 1.84719 1.85642 1.86864 1.88360 1.89049 1.90380 1.90424 1.92897 1.94078 1.94823 1.95871 1.96538 1.98197 1.99177 2.00224 2.00564 2.01603 2.01773 2.03949 2.04556 2.05862 2.06481 2.07359 2.07670 2.09386 2.10165 2.10437 2.10986 2.11545 2.11867 2.12136 2.13031 2.14766 2.15500 2.15891 2.17184 2.18148 2.18703 2.19030 2.21037 2.22059 2.23888 2.24057 2.25286 2.26089 2.27460 2.28244 2.30157 2.30688 2.32288 2.32534 2.35777 2.36596 2.38528 2.39744 2.41767 2.42773 2.43645 2.44485 2.44988 2.45762 2.47934 2.48544 2.49348 2.50437 2.52253 2.53270 2.54162 2.55126 2.56516 2.56804 2.60767 2.61644 2.62572 2.64887 2.65725 2.67795 2.71196 2.72041 2.72953 2.73954 2.74294 2.75768 2.76189 2.77123 2.78112 2.79387 2.79834 2.80572 2.81576 2.81908 2.82797 2.83276 2.84009 2.85650 2.86290 2.87788 2.88729 2.89828 2.89928 2.90251 2.91105 2.92499 2.93316 2.93890 2.95394 2.96037 2.96861 2.98242 2.99218 3.00787 3.00900 3.01892 3.02253 3.03155 3.03873 3.04504 3.05786 3.06717 3.07757 3.08214 3.09163 3.10112 3.11325 3.11733 3.12459 3.13245 3.14214 3.14809 3.16655 3.17566 3.18923 3.19187 3.19576 3.20711 3.21610 3.22120 3.22740 3.24220 3.25005 3.25885 3.26427 3.28226 3.29087 3.29868 3.30004 3.30706 3.31158 3.32005 3.34014 3.34292 3.35169 3.36516 3.36788 3.37941 3.38400 3.39427 3.41384 3.41526 3.42659 3.43504 3.43959 3.45076 3.45419 3.46496 3.47120 3.48281 3.49731 3.50546 3.50958 3.51562 3.53496 3.54885 3.56127 3.57984 3.59044 3.59619 3.60392 3.61278 3.61805 3.62709 3.64037 3.64833 3.65400 3.67379 3.68529 3.70235 3.71401 3.72394 3.74000 3.74228 3.75442 3.78143 3.79450 3.80493 3.81050 3.81770 3.82386 3.84406 3.86618 3.87154 3.88567 3.89489 3.90881 3.91599 3.95794 3.96402 3.98140 3.98761 4.00543 4.02362 4.03661 4.04342 4.05976 4.09031 4.09207 4.10720 4.12616 4.13037 4.14297 4.15374 4.16246 4.16443 4.18183 4.19099 4.20868 4.21199 4.23311 4.24963 4.25286 4.27746 4.28004 4.29611 4.30338 4.30750 4.31287 4.32865 4.33672 4.34752 4.35940 4.36915 4.37323 4.37682 4.39414 4.40272 4.40642 4.41212 4.41997 4.43058 4.44294 4.44597 4.45456 4.46016 4.47014 4.49198 4.50094 4.51071 4.51693 4.52167 4.52978 4.54813 4.56721 4.56938 4.58733 4.59320 4.60654 4.61999 4.64005 4.65315 4.65433 4.67198 4.68273 4.68912 4.70063 4.71107 4.73672 4.76088 4.76194 4.77104 4.79891 4.82200 4.84619 4.87587 4.89566 4.92450 4.93023 4.94474 4.96281 4.97017 5.00602 5.01880 5.03545 5.08133 5.12597 5.13443 5.15790 5.17188 5.17635 5.18954 5.19286 5.22502 5.25046 5.27200 5.29881 5.34580 5.36533 5.40136 5.42332 5.43406 5.45984 5.49671 5.57108 5.62122 5.66549 5.67911 5.71939 5.73417 5.76260 5.76880 5.78701 5.80148 5.82446 5.83865 5.84788 5.85317 5.85727 5.89668 5.91464 5.94308 5.96254 6.02532 6.08634 6.11935 6.18369 6.20932 6.27637 6.33353 6.46376 6.57209 6.63223 6.71625 6.91093 7.09792 7.11742 7.12488 7.13402 7.18452 7.19132 7.19797 7.22201 7.24446 7.27782 7.29584 7.30953 7.33027 7.33438 7.34878 7.35472 7.36044 7.36831 7.40161 7.41573 7.42685 7.42994 7.44968 7.46296 7.47776 7.49966 7.51788 7.53233 7.54521 7.55028 7.60376 7.61066 7.65057 7.66339 7.66821 7.68110 7.74933 7.75823 7.77203 7.80378 7.83053 7.86662 7.88690 7.94491 7.96795 7.97815 7.99201 7.99750 8.00939 8.06818 8.07124 8.09183 8.10528 8.13392 8.15857 8.18028 8.20121 8.20984 8.30227 8.31948 8.32547 8.36047 8.39052 8.40779 8.48485 8.49124 8.57154 8.59324 8.77435 9.37395 10.05045 10.20736 10.50350 10.52991 10.60268 10.64346 10.69503 10.76856 10.80879 10.92821 10.93350 11.04386 11.27231 11.37949 11.52698 12.20081 14.43084 14.48696 14.69856 14.85178 15.12086 24.16955 24.25732 24.41198 24.45963 24.48927 24.54567 24.96457 24.96881 25.14929 25.22571 25.36177 25.37022 25.49642 25.75937 26.10353 26.30446 28.08956 36.16904 36.17677 36.22510 50.48120 216.08326 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 O N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.373710 -0.721414 0.218674 -0.081978 -0.775002 0.102114 0.465184 0.278663 0.200069 0.701139 -0.338199 -0.402611 -0.742072 -0.588243 -0.293703 0.082483 -0.328625 -0.241542 0.049150 0.175921 0.188813 0.130336 0.129045 0.134994 0.153087 0.221700 0.131743 0.175608 0.170950 0.134528 0.209025 0.260521 0.242656 0.163632 0.167065 -0.00000 -0.8200 -3.2845 -0.2898 3.3977 -119.1933 -130.3682 -113.1404 10.9563 -6.9163 1.0746 1.7073 -9.4675 7.7602 10.9563 -6.9163 1.0746 12.4482 -25.5034 7.7277 -3.7946 -2.5424 -8.6567 -5.0832 -3.4814 -12.4247 2.9414 -3400.1492 -2680.0719 -1012.1933 11.6918 -135.7917 79.3818 16.7932 7.1421 11.1461 -988.5320 -760.2578 -600.2101 -1.6733 -16.8386 7.7789 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2022-11-12T00:00:00.000 0 Single Point metazachlor CONF28 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1243.1303226 RMSD=7.187e-09 Dipole=0.3697248,1.2812838,0.0922739 Quadrupole=2.0764394,-6.9160534,4.839614,6.8188526,6.3940743,-3.2389722 PG=C01 [X(C14H16Cl1N3O1)] 0 2.3736499878 -3.0018640583 -1.315160823 0 -0.09343245 -2.5567896749 0.2682390122 0 0.0796882534 -0.3149439342 0.6101257262 0 -2.3485521051 -0.182898636 0.7678477133 0 -2.9831634533 1.0128352403 0.7560551536 0 0.6972506051 0.9469754667 0.2901837825 0 -1.0930753405 -0.3293680146 1.4800015569 0 0.3305806568 1.6286572401 -0.8812861406 0 1.6561613039 1.4598215778 1.1817267132 0 0.4980472281 -1.5127207168 0.0737039872 0 0.9597188071 2.8491542609 -1.1498644823 0 2.2537305909 2.6839601935 0.8793349865 0 -0.7223730384 1.0997467086 -1.8223013485 0 2.0319426326 0.7015586349 2.4309864757 0 1.9081363104 3.3740250654 -0.2798687923 0 -2.9768412257 -1.1131822338 -0.0025559826 0 1.7674291736 -1.4019275359 -0.7804368117 0 -4.0858554755 -0.4923894743 -0.5386487813 0 -4.0397462984 0.8256222957 -0.0296788738 0 -1.0315823978 0.5092385085 2.1695704631 0 -1.1028305849 -1.2734017001 2.0219404189 0 0.6950561316 3.3913460708 -2.0511553951 0 2.9972451854 3.0947435422 1.5535240342 0 -0.5651226934 1.4846328299 -2.8315967167 0 -0.7388403174 0.0102908656 -1.8697160817 0 -1.7160541209 1.4134694841 -1.4917174983 0 2.8657571188 1.1843666473 2.9424339021 0 1.1957665327 0.6489147652 3.1349169856 0 2.3197005201 -0.3296583549 2.2082928812 0 2.3827008994 4.3223215114 -0.5057841365 0 -2.5741940869 -2.1083843808 -0.1018367448 0 1.5665548533 -0.8080694324 -1.6712862511 0 2.5630818502 -0.9106097072 -0.2221375125 0 -4.824199534 -0.9278099181 -1.1918610056 0 -4.7312001488 1.6380567371 -0.1970291441