Gaussian 16 GINC-FUENTE APULGAR Optimization pyribencarb CONF72 water EM64L-G16RevC.01 13-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 95 95 678 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H20ClN3O3)] C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 341.6638999999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.3607,.7165,.3139;1.7181,-2.9209,.6861;.7523,2.9593,.1103;-.8854,2.5978,-1.3945;-1.2564,2.3803,.8374;.608,-2.122,.6979;3.932,-.0999,.8179;-2.6754,.3771,.4386;-1.6272,-1.7998,.1409;-1.5494,-.427,.387;-2.5904,1.8626,.7068;-3.9127,-.2356,.241;-2.8789,-2.3708,-.0649;-.4061,-2.6338,.117;-4.0228,-1.5905,-.011;-.4451,-3.9754,-.5416;3.2907,-1.1124,.2442;2.8247,-2.1954,1.1793;4.4219,.8777,.0567;3.0961,-1.1981,-1.1282;4.2748,.8703,-1.3267;3.5984,-.1807,-1.9224;-.4926,2.6341,-.2432;5.1099,2.0095,.752;1.648,3.3223,-.9381;-.5763,.0174,.5458;-3.1097,2.4109,-.0799;-3.122,2.0924,1.6309;-2.9843,-3.4301,-.2561;-4.9938,-2.0421,-.1626;-.803,2.2983,1.7352;.5426,-4.3154,-.8424;-.8583,-4.7236,.1383;-1.0792,-3.9545,-1.4262;2.609,-1.7693,2.1626;3.6168,-2.9371,1.3083;2.5741,-2.0359,-1.5698;4.6805,1.6785,-1.9207;3.4675,-.2103,-2.9963;5.697,1.6557,1.5986;5.7678,2.554,.0765;4.3774,2.7211,1.1411;1.778,2.5146,-1.6578;1.314,4.2214,-1.4567;2.6009,3.5264,-.4567; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3658804/Gau-3788.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3658804/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/water/CONF #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyribencarb CONF72 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7346 1.3677 1.4121 1.3343 1.4259 1.217 1.4369 1.3474 1.0091 1.2758 1.3286 1.3323 1.3846 1.512 1.3947 1.3968 1.3911 1.4789 1.0816 1.0905 1.0906 1.3825 1.3858 1.0815 1.495 1.0815 1.087 1.0922 1.0885 1.5048 1.3889 1.0932 1.0928 1.3912 1.4959 1.385 1.0814 1.3846 1.0819 1.0823 1.0893 1.0889 1.0928 1.0896 1.0903 1.0869 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 109.4458 116.9552 121.4132 117.947 118.3071 114.0081 119.3386 122.1073 117.4491 120.4423 118.655 120.7375 120.6026 122.1472 119.1793 118.673 114.9826 109.0623 107.4365 109.8273 109.2617 105.8558 119.5679 118.6247 121.8073 120.3902 121.0594 118.545 115.0062 125.5425 119.445 119.546 120.4178 120.036 112.2685 110.5092 110.8578 107.5605 108.0837 107.3686 115.4466 122.7748 121.7464 113.2954 111.0879 105.1078 109.8453 109.7132 107.5367 121.6895 117.3067 120.985 118.0621 121.2642 120.6725 118.9141 120.1566 120.9286 119.2186 120.3337 120.447 123.9927 111.239 124.7554 111.3043 111.583 110.4831 108.5991 107.2178 107.4744 111.8334 111.5443 105.8348 109.4903 109.093 108.9257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 39 171.7789 -70.0613 54.1455 170.1608 1.9874 -176.7569 -60.0639 62.9338 -178.7436 79.1603 -44.6821 -158.9824 -83.2017 152.9559 38.6556 -172.8292 8.438 -10.5285 170.7386 178.8076 -0.2658 177.5341 -0.4354 0.2931 178.7279 179.9203 0.1773 0.3266 -179.4164 2.8904 126.3269 -117.9735 -177.5278 -54.0913 61.6083 179.2393 -0.6407 -0.3616 179.7585 0.3305 -179.9253 -178.8689 0.8753 -0.6991 -179.8468 178.5014 -0.6463 19.3909 -161.4749 -159.7928 19.3413 -179.5943 0.2303 0.2867 -179.8887 0.4017 -179.4236 179.5705 -0.2548 -23.4132 96.6708 -144.4085 157.5511 -82.3649 36.5558 154.8181 29.9376 -88.071 -27.1895 -152.07 89.9215 0.1286 179.7285 -177.7153 1.8846 0.1464 179.844 -178.2313 1.4662 38.1724 159.667 -80.829 -143.381 -21.8865 97.6175 0.3159 -179.9879 -179.2864 0.4098 -0.4471 179.8571 179.8577 0.1619 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 703 A 678 A 1077 703 2327.7412721507 45 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= 678 RedAO= T EigKep= 1.04D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.05D-07 NBFU= 675 Berny optimization. local minimum Step number 35 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00022 0.00061 0.00175 0.00368 0.00476 0.00691 0.00909 0.01030 0.01533 0.01636 0.01706 0.01755 0.01842 0.01887 0.02088 0.02166 0.02216 0.02227 0.02244 0.02246 0.02259 0.02273 0.02286 0.02295 0.02297 0.02335 0.02447 0.02649 0.03090 0.04602 0.05544 0.06523 0.07083 0.07168 0.07230 0.07360 0.07432 0.07762 0.09027 0.10326 0.10452 0.10842 0.12020 0.12877 0.13775 0.14773 0.14850 0.15291 0.15770 0.15838 0.15948 0.15971 0.16000 0.16005 0.16021 0.16030 0.16031 0.16058 0.16191 0.16276 0.16675 0.16957 0.21839 0.22127 0.22577 0.23083 0.23336 0.23588 0.23720 0.23824 0.24478 0.24816 0.24892 0.25051 0.25105 0.25234 0.25911 0.26245 0.26830 0.27266 0.30460 0.31508 0.32638 0.32774 0.33075 0.34302 0.34493 0.34523 0.34588 0.34682 0.34740 0.34775 0.34834 0.34879 0.34931 0.35023 0.35136 0.35165 0.35652 0.35731 0.35773 0.35829 0.35851 0.35982 0.36217 0.36343 0.39525 0.40567 0.41833 0.42898 0.43506 0.43962 0.45010 0.45642 0.46100 0.47273 0.47469 0.47640 0.48080 0.49321 0.51559 0.53753 0.56944 0.57602 0.58692 0.63424 0.82939 0.96532 7.41117 -3.52237946e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.34331 2.66398 2.70155 2.55572 2.73514 2.31792 2.74528 2.56200 1.91178 2.42912 2.53240 2.54237 2.62909 2.87394 2.64684 2.64969 2.64401 2.80807 2.04271 2.06252 2.06114 2.62468 2.63065 2.04565 2.83719 2.04590 2.05854 2.06962 2.05938 2.86054 2.63536 2.06587 2.06609 2.64031 2.83950 2.62873 2.04468 2.62858 2.04695 2.04882 2.06798 2.06163 2.06732 2.05822 2.06131 2.05467 1.90425 2.02366 2.11354 2.04938 2.02701 1.97113 2.07542 2.13054 2.04403 2.10849 2.07188 2.10219 2.10907 2.13506 2.08261 2.06547 2.00618 1.89435 1.87504 1.90908 1.91087 1.86286 2.08923 2.06241 2.13152 2.09869 2.11017 2.07427 2.01412 2.17236 2.09670 2.08514 2.09713 2.10091 1.92967 1.92215 1.93638 1.88148 1.90715 1.88563 2.01255 2.14526 2.12492 1.97790 1.92398 1.82678 1.92376 1.91413 1.89343 2.12432 2.03975 2.11904 2.06283 2.10117 2.11919 2.07863 2.09318 2.11124 2.07983 2.10132 2.10203 2.15894 1.94081 2.18331 1.92835 1.94560 1.92556 1.89427 1.87300 1.89512 1.92145 1.92842 1.83674 1.92568 1.92431 1.92554 2.85379 -1.30068 0.86471 2.89756 -0.06650 3.09202 -1.01417 1.11720 -3.08755 1.32998 -0.81367 -2.82187 -1.34375 2.79579 0.78759 -2.91615 0.24265 -0.23676 2.92204 3.13096 -0.00711 3.10020 -0.00931 -0.00143 3.12732 -3.11966 0.01139 0.00451 3.13556 -0.09101 2.04473 -2.20286 3.06865 -1.07880 0.95679 -3.13059 0.00298 -0.00620 3.12738 -0.00469 -3.13583 3.12718 -0.00397 -0.00263 -3.13288 -3.13446 0.01849 0.42077 -2.72417 -2.73076 0.40748 3.12357 -0.01437 -0.01012 3.13512 0.00981 -3.13544 3.14029 -0.00496 -0.52137 1.55609 -2.64024 2.62390 -1.58183 0.50503 2.87653 0.71103 -1.37248 -0.29673 -2.46223 1.73745 0.01121 -3.13046 -3.09628 0.04524 0.00983 3.13391 -3.11834 0.00574 1.07081 -3.10452 -0.99748 -2.08358 0.02428 2.13132 -0.00235 -3.13988 3.13931 0.00179 -0.00760 3.12992 -3.13149 0.00603 -0.00001 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 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0.00000 0.00002 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 -0.00004 0.00005 0.00001 0.00001 -0.00002 -0.00006 0.00004 0.00004 -0.00004 -0.00002 0.00003 0.00001 0.00000 -0.00002 0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00003 -0.00000 -0.00002 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00006 -0.00003 -0.00001 -0.00003 -0.00005 -0.00007 0.00002 0.00002 0.00002 -0.00002 -0.00001 -0.00001 -0.00008 -0.00008 -0.00007 -0.00005 -0.00007 0.00002 -0.00000 -0.00003 -0.00004 -0.00003 -0.00000 -0.00000 -0.00004 0.00002 0.00003 0.00000 0.00000 -0.00015 -0.00014 -0.00016 -0.00012 -0.00011 -0.00013 0.00000 -0.00000 -0.00002 -0.00003 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 -0.00001 0.00013 0.00014 0.00014 0.00016 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00074 -0.00080 -0.00071 -0.00076 -0.00082 -0.00073 0.00003 -0.00000 0.00003 -0.00000 -0.00003 -0.00000 0.00000 -0.00000 0.00004 0.00003 0.00000 0.00002 0.00005 0.00006 -0.00023 -0.00021 -0.00023 -0.00027 -0.00025 -0.00027 0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 3.34329 2.66398 2.70152 2.55573 2.73513 2.31792 2.74525 2.56200 1.91178 2.42913 2.53239 2.54238 2.62907 2.87395 2.64686 2.64970 2.64400 2.80806 2.04270 2.06253 2.06114 2.62467 2.63067 2.04565 2.83718 2.04590 2.05856 2.06962 2.05937 2.86055 2.63537 2.06588 2.06609 2.64030 2.83949 2.62873 2.04468 2.62859 2.04695 2.04883 2.06798 2.06163 2.06732 2.05822 2.06131 2.05468 1.90426 2.02365 2.11356 2.04939 2.02700 1.97110 2.07542 2.13053 2.04404 2.10848 2.07188 2.10217 2.10909 2.13506 2.08261 2.06547 2.00619 1.89436 1.87504 1.90907 1.91087 1.86285 2.08923 2.06243 2.13150 2.09869 2.11019 2.07426 2.01411 2.17232 2.09675 2.08515 2.09714 2.10089 1.92962 1.92219 1.93642 1.88144 1.90713 1.88566 2.01256 2.14526 2.12490 1.97791 1.92400 1.82678 1.92376 1.91413 1.89341 2.12432 2.03976 2.11904 2.06283 2.10117 2.11919 2.07863 2.09319 2.11123 2.07983 2.10132 2.10202 2.15894 1.94080 2.18331 1.92838 1.94559 1.92554 1.89427 1.87300 1.89512 1.92145 1.92842 1.83674 1.92568 1.92431 1.92554 2.85385 -1.30071 0.86470 2.89753 -0.06655 3.09195 -1.01415 1.11723 -3.08753 1.32996 -0.81368 -2.82188 -1.34383 2.79571 0.78751 -2.91621 0.24258 -0.23675 2.92204 3.13093 -0.00716 3.10017 -0.00932 -0.00143 3.12728 -3.11963 0.01142 0.00451 3.13556 -0.09115 2.04459 -2.20302 3.06852 -1.07892 0.95666 -3.13059 0.00298 -0.00622 3.12735 -0.00468 -3.13583 3.12720 -0.00395 -0.00264 -3.13287 -3.13448 0.01847 0.42090 -2.72403 -2.73062 0.40764 3.12357 -0.01437 -0.01012 3.13513 0.00982 -3.13544 3.14028 -0.00498 -0.52211 1.55529 -2.64095 2.62314 -1.58264 0.50430 2.87656 0.71102 -1.37245 -0.29673 -2.46226 1.73745 0.01121 -3.13046 -3.09625 0.04527 0.00984 3.13393 -3.11829 0.00580 1.07058 -3.10473 -0.99771 -2.08385 0.02403 2.13105 -0.00235 -3.13989 3.13932 0.00179 -0.00761 3.12992 -3.13151 0.00602 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.001686 0.000254 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.951740e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7692 1.4097 1.4296 1.3524 1.4474 1.2266 1.4527 1.3558 1.0117 1.2854 1.3401 1.3454 1.3913 1.5208 1.4006 1.4022 1.3992 1.486 1.081 1.0914 1.0907 1.3889 1.3921 1.0825 1.5014 1.0826 1.0893 1.0952 1.0898 1.5137 1.3946 1.0932 1.0933 1.3972 1.5026 1.3911 1.082 1.391 1.0832 1.0842 1.0943 1.091 1.094 1.0892 1.0908 1.0873 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 109.1056 115.9469 121.0969 117.4206 116.1393 112.9374 118.9129 122.0709 117.1141 120.8074 118.7099 120.4467 120.8409 122.33 119.3248 118.3425 114.9459 108.5382 107.4318 109.3822 109.4848 106.7337 119.7038 118.1673 122.1273 120.2461 120.9038 118.847 115.4006 124.467 120.1321 119.4697 120.1569 120.3731 110.5622 110.1311 110.9462 107.801 109.2717 108.0384 115.3106 122.9141 121.749 113.3255 110.2358 104.6667 110.2235 109.6718 108.4857 121.7146 116.8693 121.4119 118.1914 120.3879 121.4206 119.0969 119.9304 120.9649 119.1655 120.3965 120.4376 123.6979 111.2001 125.0942 110.4865 111.4744 110.3263 108.5337 107.3153 108.5826 110.0911 110.4901 105.2375 110.3335 110.2546 110.3253 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 163.51 -74.5233 49.5442 166.018 -3.81 177.1598 -58.1076 64.0111 -176.9035 76.2023 -46.6197 -161.6813 -76.9911 160.1869 45.1253 -167.0834 13.9028 -13.5655 167.4207 179.3907 -0.4076 177.6284 -0.5337 -0.0821 179.1823 -178.7432 0.6527 0.2583 179.6541 -5.2142 117.1543 -126.2148 175.8206 -61.8109 54.82 -179.3698 0.1708 -0.355 179.1857 -0.2686 -179.67 179.174 -0.2275 -0.1509 -179.5005 -179.5911 1.0592 24.1086 -156.0837 -156.4609 23.3469 178.9675 -0.8233 -0.5799 179.6293 0.5623 -179.6474 179.9252 -0.2844 -29.8725 89.1574 -151.2746 150.3382 -90.632 28.9361 164.8131 40.7389 -78.6373 -17.0012 -141.0754 99.5484 0.6423 -179.3619 -177.4039 2.5919 0.5634 179.5598 -178.6678 0.3287 61.3529 -177.8757 -57.1513 -119.3803 1.3911 122.1155 -0.1348 -179.9016 179.8694 0.1027 -0.4356 179.3311 -179.4213 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0480404109 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 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8.364333 2.496589 5.449695 5.412731 6.255377 2.866487 3.371344 5.890419 4.265619 4.614891 6.677417 6.699814 5.365808 3.187089 6.497040 3.327909 2.154560 2.761638 3.829674 1.081998 3.391697 2.162193 5.540419 5.330749 5.080646 4.144764 7.045550 7.618726 5.566520 7.392910 6.410735 2.655407 4.246030 3.777494 3.674680 3.304858 0.000000 10.538580 6.092493 5.111922 5.617046 7.039820 6.274731 3.366769 8.050146 7.567568 7.149724 8.033665 9.221852 8.817113 6.962463 9.577300 7.532252 3.810453 5.321030 2.153069 3.389926 1.083198 2.158381 5.809010 2.742407 3.795134 6.275120 8.146836 8.992608 9.342545 10.574548 7.241468 6.958189 8.477555 7.863302 5.770519 5.748745 4.303896 0.000000 9.329117 4.883592 5.453330 5.193745 6.762509 5.043338 3.865958 6.972082 6.032951 5.972756 7.364234 7.897547 7.105162 5.350967 7.972966 5.588369 3.381748 4.688562 3.392533 2.153312 2.153674 1.084191 5.646498 4.679043 4.512722 5.371165 7.437855 8.411044 7.464320 8.873065 7.118489 4.979358 6.602955 5.731886 5.444826 5.183528 2.503737 2.497570 0.000000 11.958044 6.328660 5.860695 7.435737 7.917930 6.792736 2.744049 9.261894 8.698711 8.252557 9.171493 10.562741 10.086415 7.910208 10.943345 8.662384 4.012755 4.997855 2.146240 4.742715 3.240998 4.423072 7.031635 1.094329 4.948767 7.215582 9.626521 9.890017 10.606052 12.006349 7.659693 8.087403 9.329806 9.361211 5.010945 5.075414 5.799091 3.489281 5.333354 0.000000 11.520163 6.904510 5.234822 6.555917 7.426459 7.120463 3.347590 8.939629 8.683640 8.082504 8.686585 10.256706 10.043178 8.094508 10.763060 8.897181 4.464903 5.755335 2.155978 4.780935 2.636279 4.021589 6.345826 1.090965 4.029777 7.053929 8.956646 9.476100 10.654541 11.822786 7.359896 8.380443 9.713716 9.426727 5.841302 6.078282 5.851974 2.393407 4.720606 1.773905 0.000000 10.697419 6.208083 4.322807 6.111941 6.441451 6.302842 2.713010 8.078008 7.925999 7.238523 7.779456 9.439612 9.317315 7.407472 10.000673 8.404874 3.982413 4.975544 2.143968 4.721685 3.254411 4.420185 5.586408 1.093979 3.505047 6.163277 8.220789 8.441215 9.982570 11.081099 6.170885 8.029019 9.116579 9.047568 4.752293 5.395674 5.773325 3.516387 5.334089 1.762661 1.774165 0.000000 7.637388 5.201211 2.089067 2.665312 3.889411 4.668997 3.453150 5.176512 5.359266 4.522543 4.935283 6.458462 6.610678 5.282162 7.089621 6.335587 3.590838 4.733583 3.055458 3.401713 2.808801 3.000411 2.652278 3.802429 1.089161 3.605575 5.097526 5.862616 7.391370 8.129016 4.175652 6.217482 7.272380 6.615211 4.788956 5.646690 4.079119 3.160833 3.466338 4.831962 3.970194 3.689708 0.000000 7.946209 6.905274 2.095237 2.703395 3.951170 6.250962 4.890000 5.817271 6.627841 5.548841 5.109449 7.106823 7.778637 6.817829 7.991428 7.956242 5.281415 6.386549 4.280362 5.168709 4.102011 4.587899 2.700905 4.482519 1.090796 4.703227 5.066959 5.911498 8.670400 8.995242 4.318260 7.931256 8.883684 8.156638 6.280150 7.295467 5.852354 4.055766 4.905360 5.567497 4.361523 4.130572 1.789348 0.000000 8.570388 6.029327 2.025904 3.736181 4.258424 5.587072 3.502156 6.124708 6.534377 5.563857 5.598918 7.502653 7.840744 6.444981 8.266178 7.627609 4.194950 5.224817 3.038083 4.516508 3.426740 4.167793 3.245347 3.062886 1.087287 4.537327 5.889252 6.316009 8.668607 9.331345 4.229425 7.506228 8.453901 8.059580 4.982754 6.045204 5.377149 3.655497 4.848162 4.081301 3.267192 2.504368 1.785611 1.787722 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5438,-.9033,.1739;1.51,2.8921,-.8306;.7326,-2.817,-.6485;-.5837,-2.6241,1.1966;-1.4625,-2.4965,-.9167;.3782,2.0518,-.8113;4.0171,.2441,-.8159;-2.8557,-.5225,-.2462;-1.803,1.6766,-.0364;-1.7351,.3005,-.2968;-2.7705,-2.0192,-.5023;-4.0778,.0821,.0742;-3.0439,2.2403,.2798;-.5761,2.5135,-.0843;-4.1841,1.4432,.3295;-.5134,3.8036,.681;3.1881,1.1698,-.3142;2.6322,2.1543,-1.3207;4.5911,-.6378,.0224;2.8815,1.2564,1.0435;4.3459,-.6106,1.3977;3.4766,.3463,1.911;-.4528,-2.6369,-.0229;5.4974,-1.6673,-.5913;1.8935,-2.9149,.2105;-.7725,-.1297,-.5352;-3.067,-2.5583,.3992;-3.4814,-2.296,-1.2818;-3.1385,3.3001,.4793;-5.1462,1.8782,.5684;-1.1884,-2.3301,-1.8762;.5109,4.0211,.9812;-.8614,4.6313,.0538;-1.1467,3.7622,1.567;2.3698,1.6388,-2.2484;3.3853,2.9138,-1.5472;2.1982,2.0144,1.403;4.8181,-1.3392,2.0454;3.2623,.3803,2.9732;6.3441,-1.1843,-1.0887;5.8842,-2.3574,.1599;4.9594,-2.2433,-1.3499;1.9842,-2.0172,.8206;1.8254,-3.7993,.8452;2.7419,-2.9987,-.4643; 0.3048437 0.1271180 0.0976411 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= 699 699 699 699 699 MxSgAt= 45 MxSgA2= 45. 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= 678 RedAO= T EigKep= 1.15D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.65D-07 NBFU= 675 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= 697 697 697 697 697 MxSgAt= 45 MxSgA2= 45. 1 8.12466429e-01 6.25500466e-01 5.80023653e-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 36 37 38 39 40 41 42 43 44 45 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013539104 0.007725565 0.000232106 0.008814369 -0.017847120 -0.003303808 0.009278317 0.001302283 0.009495525 -0.005116678 -0.000386263 -0.016812109 0.000502075 0.002507726 0.005233732 -0.005195511 0.013804358 0.006439121 0.001093806 0.000474694 0.011744685 0.001004307 0.001360468 0.000426855 0.002047131 -0.001028229 0.000481165 0.004266420 0.002741032 0.000788199 -0.006539651 0.000580322 0.001024806 0.004983866 -0.003817181 -0.000372620 -0.002326860 -0.005334301 -0.001410522 -0.009669389 -0.002332224 -0.005419160 -0.003874220 -0.003336279 -0.000837000 0.001763269 -0.004022682 -0.002760569 -0.003009396 -0.005428207 -0.001434150 0.009540207 0.002104308 0.006198177 0.004104543 0.007106275 -0.002417650 -0.002152815 -0.003463604 -0.003006908 0.001404577 0.003185861 -0.003543514 -0.000337572 0.000168702 -0.005002784 -0.003877047 -0.001408194 0.008291309 0.002134669 0.003304933 0.001247561 0.010431916 0.003244826 -0.007997259 -0.000309627 0.000378268 -0.000710224 0.000510436 0.000024139 -0.001243162 -0.000754057 -0.000152894 0.001073520 0.000078034 -0.000480676 0.000020329 -0.001149095 0.000150173 0.000019818 0.002394937 0.000330478 0.000148415 0.002299221 0.001130748 0.000951969 -0.000884509 -0.000866999 0.001787869 -0.001350888 0.000701181 -0.001008231 -0.001672719 0.000074482 -0.000003803 0.000166905 -0.001124343 -0.000668923 -0.000992574 -0.001102293 0.001360138 0.000233010 0.000890764 -0.000286880 -0.000176769 0.000027388 -0.001442851 0.000803931 -0.001383306 0.001384876 0.000821059 0.000968618 -0.001560313 -0.001982782 0.000848024 0.000632029 -0.001679068 -0.001840488 0.000541456 -0.002610693 0.000669966 0.000279989 0.000524021 -0.000450301 0.001438790 0.017847120 0.004375030 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1548.45448987256 -1548.45449032890 -0.000000456339 -1548.45449033213 -0.000000003233 -1548.45449033396 -0.000000001829 -1548.45449033426 -0.000000000293 -1548.45449033436 -0.000000000101 -1548.45449033427 0.000000000089 -1548.45449033423 0.000000000035 -1548.45449033 8 1.542806210030e+03 -8.271213340441e+03 2.860028725859e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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) PT142655.200S 2022-05-13T19:22:22.000 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 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.394338 0.134602 -0.145656 -0.447183 -0.351385 -0.302631 -0.055220 0.041958 0.670509 -0.383146 -0.496684 0.405932 -0.586329 -0.133997 -0.506057 -0.734229 -0.310970 -0.072165 0.036200 0.135683 -0.075472 -0.500998 0.050113 -0.412336 -0.222745 0.185226 0.222629 0.219254 0.179793 0.180089 0.336598 0.181686 0.204262 0.188380 0.190757 0.212148 0.169182 0.164969 0.169689 0.163381 0.166440 0.186274 0.181999 0.179866 0.185246 -0.00000 -101.56162 -19.17384 -19.17196 -19.11305 -14.36375 -14.34685 -14.31224 -10.33208 -10.24475 -10.22795 -10.22429 -10.21919 -10.21742 -10.21709 -10.21576 -10.20384 -10.19921 -10.19044 -10.18827 -10.18728 -10.18605 -10.17629 -10.17485 -10.16775 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0.13384 0.13833 0.13906 0.14692 0.14802 0.15065 0.15202 0.15913 0.16157 0.16216 0.16344 0.16710 0.16808 0.17148 0.17165 0.17456 0.17808 0.18254 0.18536 0.18739 0.18904 0.19028 0.19403 0.20014 0.20134 0.20287 0.20570 0.21069 0.21157 0.21300 0.21705 0.21931 0.22115 0.22266 0.22523 0.22886 0.23100 0.23296 0.23439 0.23844 0.24039 0.24187 0.24364 0.24618 0.24836 0.25019 0.25217 0.25565 0.25966 0.26161 0.26305 0.26628 0.26782 0.27294 0.27580 0.27939 0.28076 0.28096 0.28370 0.28660 0.28791 0.29176 0.29496 0.29773 0.30075 0.30519 0.30887 0.30961 0.31463 0.31612 0.31788 0.32420 0.32875 0.32973 0.33472 0.33650 0.33740 0.34126 0.34443 0.35062 0.35331 0.35853 0.36042 0.36565 0.36911 0.37122 0.38214 0.38549 0.39048 0.39492 0.40462 0.40539 0.41016 0.41741 0.42101 0.42224 0.42554 0.43155 0.44009 0.45046 0.45977 0.46328 0.46811 0.47515 0.47857 0.48257 0.48577 0.49846 0.50384 0.51261 0.51376 0.52347 0.52573 0.53265 0.53666 0.53901 0.54757 0.55127 0.55589 0.55911 0.56569 0.56792 0.57788 0.58258 0.58792 0.58870 0.59817 0.60013 0.60500 0.61133 0.61625 0.62362 0.62875 0.63290 0.63492 0.64634 0.64974 0.65102 0.65508 0.65899 0.66670 0.67282 0.67454 0.67872 0.68325 0.68812 0.69518 0.69630 0.70065 0.70460 0.70656 0.71080 0.71939 0.72599 0.72787 0.73747 0.73898 0.74336 0.74720 0.75017 0.75460 0.75992 0.76281 0.77169 0.77626 0.78408 0.78919 0.79641 0.80123 0.81254 0.81553 0.82332 0.83265 0.83973 0.85291 0.85726 0.86075 0.86593 0.87119 0.87304 0.87922 0.88440 0.89089 0.89532 0.90219 0.90484 0.90971 0.91723 0.91910 0.92625 0.93304 0.93563 0.93751 0.94786 0.95262 0.95714 0.97179 0.97690 0.98251 0.98997 0.99163 1.00041 1.00864 1.01661 1.02470 1.03086 1.04139 1.04205 1.05539 1.06124 1.06537 1.07199 1.08176 1.09377 1.10655 1.11836 1.12228 1.13362 1.14533 1.15777 1.16743 1.17310 1.17818 1.18270 1.18807 1.19858 1.21068 1.22034 1.23307 1.24425 1.24938 1.26080 1.27213 1.28044 1.28850 1.29691 1.30515 1.30663 1.31274 1.32638 1.34403 1.35307 1.36116 1.38087 1.39067 1.39709 1.40426 1.41877 1.42486 1.43901 1.44830 1.45524 1.46158 1.47122 1.47656 1.48672 1.49268 1.50165 1.51260 1.51914 1.53231 1.54319 1.54853 1.55053 1.56463 1.56630 1.57053 1.57657 1.58104 1.58423 1.58987 1.59290 1.60546 1.61684 1.62237 1.62428 1.63434 1.63611 1.64106 1.65298 1.65516 1.67004 1.68617 1.69640 1.70594 1.70787 1.71153 1.71404 1.72363 1.72785 1.73621 1.74068 1.74267 1.74856 1.75967 1.76933 1.78062 1.78869 1.79198 1.79696 1.80373 1.81727 1.83655 1.84627 1.85270 1.86028 1.86353 1.87014 1.87861 1.88462 1.89928 1.90390 1.90734 1.91128 1.91506 1.92266 1.92666 1.94013 1.95910 1.96154 1.97343 1.98062 1.99242 1.99858 2.00415 2.02634 2.03179 2.04153 2.05281 2.05645 2.06518 2.07785 2.08583 2.10534 2.11260 2.12592 2.13530 2.14256 2.15245 2.15852 2.16744 2.17963 2.18456 2.19673 2.21046 2.21682 2.22646 2.23427 2.24778 2.25022 2.28162 2.28256 2.30152 2.32180 2.32975 2.33938 2.37238 2.39540 2.40032 2.40697 2.42445 2.43608 2.44327 2.45969 2.47534 2.47700 2.48059 2.48802 2.49409 2.50326 2.52497 2.53273 2.53371 2.54537 2.54793 2.55314 2.55649 2.57027 2.57960 2.58991 2.59413 2.60436 2.60932 2.62030 2.62955 2.64133 2.64654 2.65781 2.66181 2.66730 2.67464 2.68440 2.68920 2.69881 2.70856 2.72127 2.73662 2.74387 2.75681 2.76249 2.76931 2.77360 2.77506 2.78909 2.79710 2.80685 2.81930 2.83204 2.83925 2.84314 2.84790 2.85190 2.86363 2.87607 2.89007 2.89291 2.90379 2.92072 2.92383 2.93226 2.94322 2.95272 2.96387 2.97306 2.97510 2.99981 3.01032 3.01653 3.02447 3.04835 3.04937 3.05194 3.06490 3.07995 3.08375 3.10378 3.10963 3.12358 3.15703 3.16935 3.17319 3.20126 3.22778 3.23105 3.24545 3.26670 3.30584 3.33416 3.34742 3.35693 3.36507 3.39231 3.41601 3.44683 3.45372 3.49633 3.51930 3.54709 3.56411 3.58340 3.59138 3.63034 3.65099 3.69344 3.80263 3.80626 3.80747 3.82352 3.82999 3.83543 3.84219 3.84946 3.85406 3.90350 3.91294 3.94914 3.98147 3.98413 4.00427 4.00911 4.04320 4.05963 4.07272 4.10104 4.13410 4.19370 4.21389 4.26821 4.28691 4.33826 4.45578 4.49266 4.50909 4.73592 4.82119 4.84937 4.95408 5.05711 5.11066 5.12055 5.21948 5.26566 5.40743 5.48783 5.70121 5.74293 5.86613 9.79734 23.54199 23.71049 23.83259 23.87061 23.88498 23.89507 23.91311 23.91858 23.93469 23.95538 23.97179 23.98848 24.01896 24.03857 24.08640 24.09426 24.15849 24.16508 25.85004 26.19422 26.66819 35.57755 35.60585 35.68918 49.90729 49.94689 50.02094 215.79314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.412370 0.098447 -0.166913 -0.437065 -0.293486 -0.320848 -0.065218 0.164234 0.630811 -0.382724 -0.593945 0.369697 -0.630201 -0.068117 -0.510825 -0.721569 -0.387770 -0.105157 0.149765 0.240161 -0.142872 -0.525834 0.029097 -0.410901 -0.228226 0.194282 0.227909 0.212572 0.183581 0.184001 0.330030 0.183520 0.206500 0.185960 0.195931 0.212271 0.172637 0.163289 0.171195 0.175974 0.163127 0.177414 0.188953 0.181762 0.186181 -0.00000 4.92580981e-01 8.18154233e-01 1.79998099e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2520 2.0795 0.4575 2.4701 -145.1228 -142.9429 -154.7324 -17.4588 12.9302 12.6337 2.4766 4.6565 -7.1330 -17.4588 12.9302 12.6337 58.7181 27.9011 -2.8368 -7.4666 -26.1299 28.4250 9.1298 -0.9073 -2.1424 -30.2028 -9779.6882 -3712.5185 -749.0293 -312.7311 76.4815 -130.9835 60.6285 69.8136 33.4424 -2031.7907 -1762.9014 -785.3741 -1.3971 1.9585 20.3479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1548.4544903 1.729E-9 4.885E-6 -0.2804581,5.2587383,-4.9782803,12.8713929,-10.5973279,8.1633784 C01 [X(C18H20Cl1N3O3)] 0.5294853 -0.7947998 -0.1798618 0.000004690 -0.000002659 0.000005605 0.000016033 0.000004083 0.000002247 0.000010619 0.000002379 0.000004020 -0.000001286 0.000002098 -0.000001443 -0.000012900 -0.000000053 0.000003447 0.000003946 0.000006177 -0.000000789 -0.000004222 -0.000005246 0.000001288 0.000015582 -0.000011525 0.000004181 -0.000003622 -0.000007637 0.000002101 -0.000003229 0.000008182 0.000000451 0.000007585 0.000002947 0.000009031 -0.000016880 -0.000000119 0.000002781 0.000011649 -0.000002978 0.000001435 -0.000006970 -0.000002330 -0.000011033 -0.000000232 0.000007778 0.000003596 -0.000002143 0.000001264 -0.000001314 0.000003972 0.000009043 -0.000000370 -0.000015306 -0.000011376 -0.000006508 0.000003260 0.000004874 -0.000006393 -0.000001367 -0.000002342 -0.000006032 -0.000001120 0.000006212 0.000000113 -0.000003817 -0.000000138 -0.000002012 -0.000001392 -0.000005724 0.000002175 -0.000000762 -0.000001484 -0.000003909 -0.000005210 -0.000001892 0.000006887 -0.000000218 -0.000000379 0.000001608 -0.000001417 -0.000000237 0.000003013 0.000000240 -0.000000940 0.000004063 -0.000001719 0.000000179 -0.000000451 -0.000000186 -0.000002161 0.000001940 0.000004549 -0.000003415 0.000004240 0.000000323 0.000000785 -0.000003399 0.000001346 -0.000001496 -0.000004148 -0.000002003 0.000001385 -0.000002163 0.000004988 -0.000000197 0.000000199 0.000001355 -0.000001785 -0.000003946 -0.000001306 0.000001725 -0.000003185 -0.000001788 0.000001688 -0.000002415 -0.000001859 0.000003326 -0.000002473 0.000000736 0.000000838 -0.000001843 -0.000000359 0.000000275 -0.000002281 -0.000000023 -0.000001463 -0.000001144 0.000000568 0.000000564 -0.000000325 -0.000000477 0.000001662 0.000001641 0.000000373 0.000000115 0.000001515 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5523,.607,.0174;1.7278,-2.7817,.8463;.6364,2.8718,.5671;-.732,2.5648,-1.2238;-1.5273,2.4412,.9226;.5522,-2.0038,.85;4.0857,-.005,.6815;-2.8343,.3802,.3471;-1.6723,-1.764,.1474;-1.6698,-.3804,.3747;-2.8213,1.885,.5669;-4.0325,-.2961,.0851;-2.8912,-2.4005,-.1108;-.4009,-2.5329,.1687;-4.0739,-1.6667,-.1362;-.2955,-3.8358,-.5698;3.2908,-.9853,.231;2.825,-1.9737,1.2787;4.5811,.886,-.1965;2.9415,-1.1207,-1.1123;4.2892,.8128,-1.5609;3.4554,-.2011,-2.0208;-.5589,2.6138,-.0105;5.4514,1.9767,.3608;1.7592,3.0108,-.3357;-.7241,.1061,.5682;-3.1783,2.3859,-.3348;-3.5181,2.1421,1.3657;-2.9353,-3.4683,-.2833;-5.0189,-2.1581,-.3301;-1.2108,2.3127,1.8748;.7278,-4.0055,-.9024;-.5758,-4.6656,.0877;-.9611,-3.8494,-1.4327;2.5681,-1.4508,2.2037;3.6256,-2.6863,1.4941;2.2879,-1.9224,-1.4298;4.6981,1.5498,-2.2413;3.2059,-.2719,-3.0735;6.3401,1.5516,.8375;5.7735,2.6683,-.419;4.9102,2.5413,1.1258;1.8767,2.1049,-.9288;1.6208,3.8749,-.9868;2.6252,3.1559,.3056; Gaussian 16 GINC-FUENTE APULGAR Optimization pyribencarb CONF72 water EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5523,.607,.0174;1.7278,-2.7817,.8463;.6364,2.8718,.5671;-.732,2.5648,-1.2238;-1.5273,2.4412,.9226;.5522,-2.0038,.85;4.0857,-.005,.6815;-2.8343,.3802,.3471;-1.6723,-1.764,.1474;-1.6698,-.3804,.3747;-2.8213,1.885,.5669;-4.0325,-.2961,.0851;-2.8912,-2.4005,-.1108;-.4009,-2.5329,.1687;-4.0739,-1.6667,-.1362;-.2955,-3.8358,-.5698;3.2908,-.9853,.231;2.825,-1.9737,1.2787;4.5811,.886,-.1965;2.9415,-1.1206,-1.1123;4.2892,.8128,-1.5609;3.4554,-.2011,-2.0208;-.5589,2.6138,-.0105;5.4514,1.9767,.3608;1.7592,3.0108,-.3357;-.7241,.1061,.5682;-3.1783,2.3859,-.3348;-3.5181,2.1421,1.3657;-2.9353,-3.4683,-.2833;-5.0189,-2.1581,-.3301;-1.2108,2.3127,1.8748;.7278,-4.0055,-.9024;-.5758,-4.6656,.0877;-.9611,-3.8495,-1.4327;2.5681,-1.4508,2.2037;3.6256,-2.6863,1.4941;2.2879,-1.9224,-1.4298;4.6981,1.5498,-2.2413;3.2058,-.2719,-3.0735;6.3401,1.5516,.8375;5.7735,2.6683,-.419;4.9102,2.5413,1.1258;1.8767,2.1049,-.9288;1.6208,3.8749,-.9868;2.6252,3.1559,.3056; Optimization pyribencarb CONF72 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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/C3/pyribencarb/water/CONF72/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7692 1.4097 1.4296 1.3524 1.4474 1.2266 1.4527 1.3558 1.0117 1.2854 1.3401 1.3454 1.3913 1.5208 1.4006 1.4022 1.3992 1.486 1.081 1.0914 1.0907 1.3889 1.3921 1.0825 1.5014 1.0826 1.0893 1.0952 1.0898 1.5137 1.3946 1.0932 1.0933 1.3972 1.5026 1.3911 1.082 1.391 1.0832 1.0842 1.0943 1.091 1.094 1.0892 1.0908 1.0873 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 109.1056 115.9469 121.0969 117.4206 116.1393 112.9374 118.9129 122.0709 117.1141 120.8074 118.7099 120.4467 120.8409 122.33 119.3248 118.3425 114.9459 108.5382 107.4318 109.3822 109.4848 106.7337 119.7038 118.1673 122.1273 120.2461 120.9038 118.847 115.4006 124.467 120.1321 119.4697 120.1569 120.3731 110.5622 110.1311 110.9462 107.801 109.2717 108.0384 115.3106 122.9141 121.749 113.3255 110.2358 104.6667 110.2235 109.6718 108.4857 121.7146 116.8693 121.4119 118.1914 120.3879 121.4206 119.0969 119.9304 120.9649 119.1655 120.3965 120.4376 123.6979 111.2001 125.0942 110.4865 111.4744 110.3263 108.5337 107.3153 108.5826 110.0911 110.4901 105.2375 110.3335 110.2546 110.3253 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 39 163.51 -74.5233 49.5442 166.018 -3.81 177.1598 -58.1076 64.0111 -176.9035 76.2023 -46.6197 -161.6813 -76.9911 160.1869 45.1253 -167.0834 13.9028 -13.5655 167.4207 179.3907 -0.4076 177.6284 -0.5337 -0.0821 179.1823 -178.7432 0.6527 0.2583 179.6541 -5.2142 117.1543 -126.2148 175.8206 -61.8109 54.82 -179.3698 0.1708 -0.355 179.1857 -0.2686 -179.67 179.174 -0.2275 -0.1509 -179.5005 -179.5911 1.0592 24.1086 -156.0837 -156.4609 23.3469 178.9675 -0.8233 -0.5799 179.6293 0.5623 -179.6474 179.9252 -0.2844 -29.8725 89.1574 -151.2746 150.3382 -90.632 28.9361 164.8131 40.7389 -78.6373 -17.0012 -141.0754 99.5484 0.6423 -179.3619 -177.4039 2.5919 0.5634 179.5598 -178.6678 0.3287 61.3529 -177.8757 -57.1513 -119.3803 1.3911 122.1155 -0.1348 -179.9016 179.8694 0.1027 -0.4356 179.3311 -179.4213 0.3454 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00018 0.00058 0.00155 0.00189 0.00319 0.00492 0.00547 0.00644 0.00959 0.01425 0.01444 0.01543 0.01673 0.01746 0.01754 0.01827 0.02022 0.02138 0.02222 0.02265 0.02310 0.02448 0.02502 0.02648 0.02738 0.02760 0.02856 0.02962 0.03059 0.04822 0.04937 0.05403 0.05473 0.05541 0.05611 0.05667 0.06260 0.07050 0.08034 0.08238 0.08325 0.09510 0.10184 0.10822 0.11366 0.11453 0.11710 0.11837 0.11996 0.12044 0.12171 0.12347 0.12496 0.12698 0.13821 0.14187 0.14257 0.14685 0.14901 0.15221 0.15750 0.18268 0.18411 0.18551 0.18895 0.18941 0.19284 0.19553 0.19745 0.20262 0.20902 0.20936 0.21133 0.22116 0.22448 0.22776 0.23201 0.24344 0.24668 0.25307 0.27001 0.27868 0.29631 0.30485 0.31014 0.31346 0.31433 0.32807 0.33052 0.33256 0.33396 0.33515 0.33613 0.33753 0.33763 0.33900 0.34068 0.34399 0.34495 0.34810 0.34834 0.35089 0.35713 0.35888 0.35961 0.36009 0.36124 0.36423 0.36735 0.37049 0.37949 0.39792 0.42486 0.43432 0.43589 0.44343 0.45341 0.46232 0.46294 0.46572 0.46747 0.47498 0.49111 0.50135 0.50166 0.53480 0.71582 0.76244 2.38673 Angle between quadratic step and forces= 87.17 degrees. 1 2 0.00050830 0.00000058 0.00000026 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.34331 2.66398 2.70155 2.55572 2.73514 2.31792 2.74528 2.56200 1.91178 2.42912 2.53240 2.54237 2.62909 2.87394 2.64684 2.64969 2.64401 2.80807 2.04271 2.06252 2.06114 2.62468 2.63065 2.04565 2.83719 2.04590 2.05854 2.06962 2.05938 2.86054 2.63536 2.06587 2.06609 2.64031 2.83950 2.62873 2.04468 2.62858 2.04695 2.04882 2.06798 2.06163 2.06732 2.05822 2.06131 2.05467 1.90425 2.02366 2.11354 2.04938 2.02701 1.97113 2.07542 2.13054 2.04403 2.10849 2.07188 2.10219 2.10907 2.13506 2.08261 2.06547 2.00618 1.89435 1.87504 1.90908 1.91087 1.86286 2.08923 2.06241 2.13152 2.09869 2.11017 2.07427 2.01412 2.17236 2.09670 2.08514 2.09713 2.10091 1.92967 1.92215 1.93638 1.88148 1.90715 1.88563 2.01255 2.14526 2.12492 1.97790 1.92398 1.82678 1.92376 1.91413 1.89343 2.12432 2.03975 2.11904 2.06283 2.10117 2.11919 2.07863 2.09318 2.11124 2.07983 2.10132 2.10203 2.15894 1.94081 2.18331 1.92835 1.94560 1.92556 1.89427 1.87300 1.89512 1.92145 1.92842 1.83674 1.92568 1.92431 1.92554 2.85379 -1.30068 0.86471 2.89756 -0.06650 3.09202 -1.01417 1.11720 -3.08755 1.32998 -0.81367 -2.82187 -1.34375 2.79579 0.78759 -2.91615 0.24265 -0.23676 2.92204 3.13096 -0.00711 3.10020 -0.00931 -0.00143 3.12732 -3.11966 0.01139 0.00451 3.13556 -0.09101 2.04473 -2.20286 3.06865 -1.07880 0.95679 -3.13059 0.00298 -0.00620 3.12738 -0.00469 -3.13583 3.12718 -0.00397 -0.00263 -3.13288 -3.13446 0.01849 0.42077 -2.72417 -2.73076 0.40748 3.12357 -0.01437 -0.01012 3.13512 0.00981 -3.13544 3.14029 -0.00496 -0.52137 1.55609 -2.64024 2.62390 -1.58183 0.50503 2.87653 0.71103 -1.37248 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0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00007 -0.00004 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00001 0.00001 -0.00001 -0.00004 -0.00007 0.00010 0.00002 0.00001 -0.00003 -0.00010 0.00006 0.00007 -0.00006 -0.00002 0.00006 0.00002 0.00001 -0.00003 -0.00000 0.00005 0.00000 -0.00000 -0.00002 -0.00003 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 0.00003 -0.00000 -0.00003 0.00002 -0.00001 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00006 -0.00003 -0.00000 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 -0.00002 0.00020 0.00022 0.00023 0.00039 0.00041 0.00042 0.00007 0.00011 -0.00011 -0.00007 -0.00008 -0.00006 -0.00006 -0.00001 0.00002 -0.00005 0.00004 0.00006 -0.00001 0.00001 -0.00053 -0.00054 -0.00055 -0.00048 -0.00049 -0.00050 0.00004 0.00001 -0.00001 -0.00004 0.00001 -0.00001 0.00006 0.00003 -0.00001 0.00001 -0.00006 -0.00004 0.00039 0.00037 0.00044 0.00042 -0.00004 -0.00003 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00002 -0.00143 -0.00154 -0.00139 -0.00141 -0.00152 -0.00137 0.00000 -0.00006 -0.00001 -0.00005 -0.00011 -0.00006 0.00000 0.00000 0.00005 0.00005 -0.00001 0.00001 0.00006 0.00008 -0.00059 -0.00055 -0.00059 -0.00066 -0.00061 -0.00065 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00003 -0.00001 3.34327 2.66399 2.70149 2.55574 2.73511 2.31792 2.74526 2.56202 1.91178 2.42914 2.53239 2.54239 2.62906 2.87395 2.64687 2.64970 2.64399 2.80805 2.04270 2.06253 2.06113 2.62467 2.63068 2.04565 2.83718 2.04590 2.05857 2.06962 2.05937 2.86056 2.63537 2.06588 2.06609 2.64030 2.83949 2.62872 2.04468 2.62859 2.04695 2.04883 2.06798 2.06163 2.06733 2.05822 2.06131 2.05467 1.90426 2.02366 2.11356 2.04934 2.02695 1.97109 2.07541 2.13053 2.04405 2.10848 2.07188 2.10216 2.10910 2.13506 2.08262 2.06546 2.00619 1.89435 1.87504 1.90907 1.91088 1.86284 2.08924 2.06243 2.13149 2.09868 2.11018 2.07427 2.01408 2.17229 2.09680 2.08516 2.09714 2.10088 1.92957 1.92221 1.93644 1.88142 1.90713 1.88569 2.01257 2.14526 2.12489 1.97790 1.92402 1.82678 1.92376 1.91412 1.89341 2.12432 2.03975 2.11904 2.06282 2.10117 2.11919 2.07863 2.09319 2.11123 2.07983 2.10132 2.10202 2.15893 1.94079 2.18333 1.92838 1.94559 1.92553 1.89429 1.87300 1.89511 1.92147 1.92843 1.83674 1.92567 1.92430 1.92553 2.85384 -1.30071 0.86471 2.89755 -0.06652 3.09204 -1.01418 1.11719 -3.08757 1.33019 -0.81345 -2.82164 -1.34335 2.79620 0.78800 -2.91608 0.24276 -0.23687 2.92197 3.13088 -0.00718 3.10014 -0.00933 -0.00142 3.12727 -3.11962 0.01145 0.00450 3.13557 -0.09153 2.04419 -2.20341 3.06817 -1.07929 0.95629 -3.13056 0.00299 -0.00621 3.12734 -0.00467 -3.13585 3.12723 -0.00394 -0.00264 -3.13287 -3.13451 0.01845 0.42116 -2.72380 -2.73032 0.40790 3.12354 -0.01440 -0.01013 3.13512 0.00982 -3.13544 3.14028 -0.00498 -0.52280 1.55455 -2.64163 2.62248 -1.58335 0.50366 2.87653 0.71097 -1.37249 -0.29678 -2.46234 1.73739 0.01121 -3.13045 -3.09623 0.04529 0.00983 3.13392 -3.11828 0.00582 1.07022 -3.10506 -0.99806 -2.08424 0.02367 2.13067 -0.00234 -3.13988 3.13932 0.00179 -0.00761 3.12993 -3.13152 0.00601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000005 0.003186 0.000508 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -7.389668e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 678 A 678 1077 703 95 95 2319.9623384914 45 45 45 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 -0.0495987181 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 8.072811 0.000000 6.613028 5.764649 0.000000 5.348789 6.238736 2.274713 0.000000 4.514947 6.154634 2.234557 2.292318 0.000000 6.691332 1.409716 4.884457 5.178967 4.907799 0.000000 9.680215 3.646557 4.492882 5.783091 6.127514 4.063156 0.000000 2.747308 5.573135 4.278117 3.414701 2.507388 4.171870 6.938765 0.000000 4.549024 3.617232 5.195840 4.637153 4.278491 2.345019 6.044270 2.447065 0.000000 4.022076 4.187097 3.991523 3.479846 2.877804 2.792479 5.775805 1.391253 1.402155 0.000000 3.064905 6.523124 3.595799 2.834454 1.452737 5.155903 7.161840 1.520823 3.848638 2.548605 0.000000 1.769202 6.319687 5.662777 4.559797 3.804020 4.951791 8.145267 1.400648 2.780178 2.381943 2.540991 0.000000 4.017867 4.732455 6.379727 5.527745 5.135184 3.596824 7.419108 2.818785 1.399151 2.410081 4.339378 2.401959 0.000000 6.034866 2.247685 5.517735 5.294896 5.155433 1.285436 5.175176 3.800003 1.485967 2.507143 5.053276 4.266038 2.509470 0.000000 2.716447 5.988965 6.578710 5.500642 4.947810 4.741978 8.367096 2.441319 2.420273 2.774059 3.831192 1.388920 1.392083 3.786082 0.000000 6.907786 2.685207 6.866812 6.448769 6.568479 2.467970 5.952837 5.006140 2.588844 3.836730 6.356108 5.188767 3.001390 1.501374 4.378257 0.000000 8.987853 2.459439 4.694195 5.559018 5.952485 2.986696 1.340089 6.276537 5.024439 4.999330 6.760877 7.357086 6.351105 4.003396 7.405223 4.650643 0.000000 8.856045 1.429598 5.364161 6.285886 6.209603 2.313077 2.412823 6.199683 4.642058 4.853652 6.875818 7.159868 5.898071 3.456974 7.049120 4.077016 1.513730 0.000000 10.139505 4.762437 4.481830 5.665942 6.401754 5.067306 1.345365 7.452474 6.800340 6.403342 7.508433 8.698878 8.163533 6.053240 9.023747 6.798225 2.312830 3.665691 0.000000 8.741056 2.840519 4.906448 5.204783 6.066030 3.215461 2.402428 6.143497 4.825681 4.901295 6.712970 7.123913 6.054868 3.847954 7.103971 4.259656 1.394570 2.541224 2.748359 0.000000 9.969446 5.027563 4.702209 5.328792 6.530731 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8.570388 6.029327 2.025904 3.736181 4.258424 5.587072 3.502156 6.124708 6.534377 5.563857 5.598918 7.502653 7.840744 6.444981 8.266178 7.627609 4.194950 5.224817 3.038083 4.516508 3.426740 4.167793 3.245347 3.062886 1.087287 4.537327 5.889252 6.316009 8.668607 9.331345 4.229425 7.506228 8.453901 8.059580 4.982754 6.045204 5.377149 3.655497 4.848162 4.081301 3.267192 2.504368 1.785611 1.787722 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5438,-.9033,.1739;1.51,2.8921,-.8306;.7326,-2.817,-.6485;-.5837,-2.6241,1.1966;-1.4625,-2.4965,-.9167;.3782,2.0518,-.8113;4.0171,.2441,-.8159;-2.8557,-.5225,-.2462;-1.803,1.6766,-.0364;-1.7351,.3005,-.2968;-2.7705,-2.0192,-.5023;-4.0778,.0821,.0742;-3.0439,2.2403,.2798;-.5761,2.5135,-.0843;-4.1841,1.4432,.3295;-.5134,3.8036,.681;3.1881,1.1698,-.3142;2.6322,2.1543,-1.3207;4.5911,-.6378,.0224;2.8815,1.2564,1.0435;4.3459,-.6106,1.3977;3.4766,.3463,1.911;-.4528,-2.6369,-.0229;5.4974,-1.6673,-.5913;1.8935,-2.9149,.2105;-.7725,-.1297,-.5352;-3.067,-2.5583,.3992;-3.4814,-2.296,-1.2818;-3.1385,3.3001,.4793;-5.1462,1.8782,.5684;-1.1884,-2.3301,-1.8762;.5109,4.0211,.9812;-.8614,4.6313,.0538;-1.1467,3.7622,1.567;2.3698,1.6388,-2.2484;3.3853,2.9138,-1.5472;2.1982,2.0144,1.403;4.8181,-1.3392,2.0454;3.2623,.3803,2.9732;6.3441,-1.1843,-1.0887;5.8842,-2.3574,.1599;4.9594,-2.2433,-1.3499;1.9842,-2.0172,.8206;1.8254,-3.7993,.8452;2.7419,-2.9987,-.4643; 0.3048437 0.1271180 0.0976411 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= 678 RedAO= T EigKep= 1.15D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.65D-07 NBFU= 675 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= 697 697 697 697 697 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45449033428 -1548.45449033413 0.000000000145 -1548.45449033 2 1.542806210258e+03 -8.271213340326e+03 2.860028725516e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13943 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.51D-14 1.00D-09 XBig12= 3.28D+02 1.02D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.51D-14 1.00D-09 XBig12= 4.55D+01 1.26D+00. 135 vectors produced by pass 2 Test12= 5.51D-14 1.00D-09 XBig12= 3.86D-01 5.59D-02. 135 vectors produced by pass 3 Test12= 5.51D-14 1.00D-09 XBig12= 1.71D-03 2.73D-03. 135 vectors produced by pass 4 Test12= 5.51D-14 1.00D-09 XBig12= 4.81D-06 2.12D-04. 121 vectors produced by pass 5 Test12= 5.51D-14 1.00D-09 XBig12= 9.27D-09 9.32D-06. 47 vectors produced by pass 6 Test12= 5.51D-14 1.00D-09 XBig12= 1.41D-11 2.85D-07. 3 vectors produced by pass 7 Test12= 5.51D-14 1.00D-09 XBig12= 1.96D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 846 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 375.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 439.848 -13.703 368.903 -32.778 7.697 317.045 443.322 -12.109 382.999 -38.366 8.966 344.182 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT56029.200S 2022-05-13T21:19:15.000 -101.56162 -19.17384 -19.17196 -19.11305 -14.36375 -14.34685 -14.31224 -10.33208 -10.24475 -10.22795 -10.22429 -10.21919 -10.21742 -10.21709 -10.21576 -10.20384 -10.19921 -10.19044 -10.18827 -10.18728 -10.18605 -10.17629 -10.17485 -10.16775 -10.15971 -9.47629 -7.24064 -7.23132 -7.23083 -1.11840 -1.09563 -1.02701 -0.95140 -0.94487 -0.90790 -0.89356 -0.84376 -0.80453 -0.79566 -0.78815 -0.75627 -0.74086 -0.72455 -0.71010 -0.68753 -0.68591 -0.63063 -0.62238 -0.61337 -0.59885 -0.58980 -0.56180 -0.55488 -0.52928 -0.51374 -0.51276 -0.50044 -0.49388 -0.49136 -0.48218 -0.47311 -0.46194 -0.45699 -0.45037 -0.44580 -0.44141 -0.43716 -0.43260 -0.42808 -0.42264 -0.41909 -0.40932 -0.40530 -0.40160 -0.39087 -0.38663 -0.38119 -0.37585 -0.37228 -0.36779 -0.36493 -0.35927 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0.93563 0.93751 0.94786 0.95262 0.95714 0.97179 0.97690 0.98251 0.98997 0.99163 1.00041 1.00864 1.01661 1.02470 1.03086 1.04139 1.04205 1.05539 1.06124 1.06537 1.07199 1.08176 1.09377 1.10655 1.11836 1.12228 1.13362 1.14533 1.15777 1.16743 1.17310 1.17818 1.18270 1.18807 1.19858 1.21068 1.22034 1.23307 1.24425 1.24938 1.26080 1.27213 1.28044 1.28850 1.29691 1.30515 1.30663 1.31274 1.32638 1.34403 1.35307 1.36116 1.38087 1.39067 1.39709 1.40426 1.41877 1.42486 1.43901 1.44830 1.45524 1.46158 1.47122 1.47656 1.48672 1.49268 1.50165 1.51260 1.51914 1.53231 1.54319 1.54853 1.55053 1.56463 1.56630 1.57053 1.57657 1.58104 1.58423 1.58987 1.59290 1.60546 1.61684 1.62237 1.62428 1.63434 1.63611 1.64106 1.65298 1.65516 1.67004 1.68617 1.69640 1.70594 1.70787 1.71153 1.71404 1.72363 1.72785 1.73621 1.74068 1.74267 1.74856 1.75967 1.76933 1.78062 1.78869 1.79198 1.79696 1.80373 1.81727 1.83655 1.84627 1.85270 1.86028 1.86353 1.87014 1.87861 1.88462 1.89928 1.90390 1.90734 1.91128 1.91506 1.92266 1.92666 1.94013 1.95910 1.96154 1.97343 1.98062 1.99242 1.99858 2.00415 2.02634 2.03179 2.04153 2.05281 2.05645 2.06518 2.07785 2.08583 2.10534 2.11260 2.12592 2.13530 2.14256 2.15245 2.15852 2.16744 2.17963 2.18456 2.19673 2.21046 2.21682 2.22646 2.23427 2.24778 2.25022 2.28162 2.28256 2.30152 2.32180 2.32975 2.33938 2.37238 2.39540 2.40032 2.40697 2.42445 2.43608 2.44327 2.45969 2.47534 2.47700 2.48059 2.48802 2.49409 2.50326 2.52497 2.53273 2.53371 2.54537 2.54793 2.55314 2.55649 2.57027 2.57960 2.58991 2.59413 2.60436 2.60932 2.62030 2.62955 2.64133 2.64654 2.65781 2.66181 2.66730 2.67464 2.68440 2.68920 2.69881 2.70856 2.72127 2.73662 2.74387 2.75681 2.76249 2.76931 2.77360 2.77506 2.78909 2.79710 2.80685 2.81930 2.83204 2.83925 2.84314 2.84790 2.85190 2.86363 2.87607 2.89007 2.89291 2.90379 2.92072 2.92383 2.93226 2.94322 2.95272 2.96387 2.97306 2.97510 2.99981 3.01032 3.01653 3.02447 3.04835 3.04937 3.05194 3.06490 3.07995 3.08375 3.10378 3.10963 3.12358 3.15703 3.16935 3.17319 3.20126 3.22778 3.23105 3.24545 3.26670 3.30584 3.33416 3.34742 3.35693 3.36507 3.39231 3.41601 3.44683 3.45372 3.49633 3.51930 3.54709 3.56411 3.58340 3.59138 3.63034 3.65099 3.69344 3.80263 3.80626 3.80747 3.82352 3.82999 3.83543 3.84219 3.84946 3.85406 3.90350 3.91294 3.94914 3.98147 3.98413 4.00427 4.00911 4.04320 4.05963 4.07272 4.10104 4.13410 4.19370 4.21389 4.26821 4.28691 4.33826 4.45578 4.49266 4.50909 4.73592 4.82119 4.84937 4.95408 5.05711 5.11066 5.12055 5.21948 5.26566 5.40743 5.48783 5.70121 5.74293 5.86613 9.79734 23.54199 23.71049 23.83259 23.87061 23.88498 23.89507 23.91311 23.91858 23.93469 23.95538 23.97179 23.98848 24.01896 24.03857 24.08640 24.09426 24.15849 24.16508 25.85004 26.19422 26.66819 35.57755 35.60585 35.68918 49.90729 49.94689 50.02094 215.79314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.412370 0.098447 -0.166913 -0.437065 -0.293486 -0.320848 -0.065219 0.164234 0.630811 -0.382724 -0.593945 0.369697 -0.630201 -0.068117 -0.510825 -0.721569 -0.387770 -0.105157 0.149765 0.240161 -0.142872 -0.525834 0.029097 -0.410901 -0.228226 0.194282 0.227909 0.212572 0.183581 0.184001 0.330030 0.183520 0.206500 0.185960 0.195931 0.212271 0.172637 0.163289 0.171195 0.175974 0.163127 0.177414 0.188953 0.181762 0.186181 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N N C C C C C C C C C C C C C C C C C C 0.412370 0.098447 -0.166913 -0.437065 0.036544 -0.320848 -0.065219 0.164234 0.630811 -0.188442 -0.153464 0.369697 -0.446619 -0.068117 -0.326824 -0.145588 -0.387770 0.303045 0.149765 0.412798 0.020417 -0.354639 0.029097 0.105613 0.328671 -0.00000 4.92580985e-01 8.18154212e-01 1.79998149e-01 4.39848068e+02 -1.37028545e+01 3.68903252e+02 -3.27779419e+01 7.69675620e+00 3.17045112e+02 -5.7577 -0.9119 -0.0014 -0.0012 0.0012 4.2483 15.4346 20.6301 33.5348 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 14.6502 20.3795 33.4129 38.0777 48.5991 55.3887 65.8607 70.3818 83.2248 93.3147 97.1060 116.0110 150.4018 170.2356 177.0341 194.4377 204.0521 211.5366 226.2866 239.5384 258.1684 284.9140 307.6516 318.4300 349.4465 372.3450 388.9950 417.0186 436.0909 441.5398 468.0801 475.2887 499.1117 517.0317 521.9467 550.2883 557.4053 557.8883 600.3067 629.7281 642.2385 692.7164 703.0489 726.7221 740.8553 753.4479 767.5917 788.2472 791.7006 837.9598 866.7653 877.2029 913.1052 917.3239 919.7106 932.5413 977.5986 997.5638 1004.2061 1018.6329 1023.1875 1026.0881 1032.8272 1042.4399 1049.7758 1056.9224 1058.9347 1076.6159 1121.1814 1124.9134 1144.5684 1173.5828 1177.5235 1180.6226 1205.9202 1208.9936 1240.5607 1247.2926 1276.0758 1287.0175 1292.2241 1300.0048 1312.6851 1320.2655 1335.6299 1374.4713 1389.3482 1397.6901 1403.4585 1437.0437 1447.1788 1450.2473 1455.7958 1461.0829 1463.9016 1466.6059 1472.8180 1474.1536 1481.9060 1482.6782 1489.9369 1501.3797 1528.6359 1602.0577 1610.2771 1628.2170 1629.1762 1668.4099 1673.3265 3028.7978 3038.5405 3047.8391 3058.3373 3074.1412 3082.1746 3095.8838 3107.3468 3113.3952 3117.4988 3141.7019 3142.2136 3171.6993 3177.7153 3193.5893 3194.4402 3206.7492 3207.2333 3210.9017 3593.4062 4.6646 5.2605 3.9100 2.8780 4.0861 6.7868 4.1982 2.9557 2.2986 1.8628 1.3707 3.7223 4.9779 6.4905 5.3572 4.0331 1.8083 1.9048 4.3011 3.5899 2.4999 6.9454 4.2528 3.6448 3.6654 5.7917 3.2420 4.2049 3.4577 3.1159 4.4988 5.1901 1.3609 4.4352 3.9188 4.9739 3.4766 4.3907 3.1583 5.4258 5.8396 3.9218 5.7108 3.6732 4.3619 3.7949 4.1462 10.0595 1.2363 1.3697 4.6326 2.5544 2.2377 2.0898 2.1191 2.2569 1.3689 4.8676 3.9963 1.3690 2.0980 2.1817 2.0171 6.2704 1.6810 2.7321 1.6157 3.7523 1.6688 1.9492 4.7497 1.2711 1.8749 1.2225 1.9024 1.5386 2.0274 1.9450 2.0340 2.2688 2.3222 1.6447 7.3695 1.2464 2.3790 1.4646 1.3036 1.4598 1.2575 2.2502 1.8094 1.1243 1.0955 1.1627 1.0439 1.1560 1.7013 1.0521 1.1352 1.0459 1.7980 2.4245 1.7677 6.5193 6.5958 5.5564 5.5010 9.3556 8.9936 1.0378 1.0441 1.0578 1.0303 1.0605 1.1008 1.1074 1.0909 1.1047 1.1017 1.1039 1.1071 1.1072 1.0887 1.0893 1.0943 1.0955 1.0951 1.0897 1.0776 0.0006 0.0013 0.0026 0.0025 0.0057 0.0123 0.0107 0.0086 0.0094 0.0096 0.0076 0.0295 0.0663 0.1108 0.0989 0.0898 0.0444 0.0502 0.1298 0.1214 0.0982 0.3322 0.2372 0.2177 0.2637 0.4731 0.2890 0.4308 0.3874 0.3579 0.5807 0.6908 0.1997 0.6986 0.6290 0.8874 0.6364 0.8052 0.6706 1.2677 1.4191 1.1088 1.6631 1.1430 1.4106 1.2693 1.4393 3.6826 0.4566 0.5667 2.0506 1.1581 1.0992 1.0361 1.0561 1.1564 0.7708 2.8539 2.3744 0.8369 1.2941 1.3534 1.2678 4.0147 1.0915 1.7982 1.0675 2.5625 1.2359 1.4533 3.6661 1.0315 1.5317 1.0040 1.6300 1.3250 1.8384 1.7828 1.9514 2.2142 2.2847 1.6377 7.4819 1.2801 2.5005 1.6302 1.4826 1.6802 1.4593 2.7378 2.2326 1.3932 1.3679 1.4624 1.3180 1.4650 2.1743 1.3471 1.4688 1.3547 2.3517 3.2200 2.4337 9.8584 10.0767 8.6789 8.6026 15.3435 14.8370 5.6091 5.6798 5.7895 5.6778 5.9047 6.1611 6.2536 6.2062 6.3090 6.3084 6.4198 6.4402 6.5622 6.4773 6.5455 6.5790 6.6375 6.6367 6.6196 8.1984 0.8806 0.2162 2.4580 3.0351 0.1598 14.7986 0.5577 0.6437 2.6928 2.0872 1.5912 13.6565 2.4870 1.4268 2.9670 3.5515 2.5218 5.5424 2.5139 12.7934 12.1095 6.1794 4.8455 5.6970 39.7303 28.4466 0.3469 8.7242 0.6223 11.3931 17.0870 43.2261 239.5437 3.7967 3.9023 1.3196 9.3477 17.7937 9.0897 14.4169 7.0671 13.4549 8.2173 17.6308 3.7292 11.9591 5.0061 44.1205 77.6038 63.9552 85.2803 37.6332 61.4475 3.5423 117.6471 70.2974 0.2695 68.2402 20.0926 15.1065 134.1833 39.0664 5.3198 111.4314 8.5273 47.6916 25.5873 152.4412 21.9199 42.8141 149.4474 3.2261 23.1283 13.7927 104.6365 84.2572 307.9211 4.4829 20.9002 38.6405 41.1801 1.1136 16.2200 117.6234 48.9581 50.7023 26.6367 1.0031 8.5052 46.7455 9.9100 19.0482 22.1712 20.0544 13.4830 7.6795 55.9126 27.7614 32.6828 40.9205 92.4636 92.7571 402.5805 4.2603 105.8743 27.0976 94.0377 92.8019 780.3235 22.9023 6.4993 57.2288 34.3665 14.1197 22.2076 14.6245 12.9714 4.4301 26.2620 10.0517 22.9484 12.0062 7.2519 1.7756 14.2799 1.9451 4.6165 0.2487 120.7208 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5523,.607,.0174;1.7278,-2.7817,.8463;.6364,2.8718,.5671;-.732,2.5648,-1.2238;-1.5273,2.4412,.9226;.5522,-2.0038,.85;4.0857,-.005,.6815;-2.8343,.3802,.3471;-1.6723,-1.764,.1474;-1.6698,-.3804,.3747;-2.8213,1.885,.5669;-4.0325,-.2961,.0851;-2.8912,-2.4005,-.1108;-.4009,-2.5329,.1687;-4.0739,-1.6667,-.1362;-.2955,-3.8358,-.5698;3.2908,-.9853,.231;2.825,-1.9737,1.2787;4.5811,.886,-.1965;2.9415,-1.1207,-1.1123;4.2892,.8128,-1.5609;3.4554,-.2011,-2.0208;-.5589,2.6138,-.0105;5.4514,1.9767,.3608;1.7592,3.0108,-.3357;-.7241,.1061,.5682;-3.1783,2.3859,-.3348;-3.5181,2.1421,1.3657;-2.9353,-3.4683,-.2833;-5.0189,-2.1581,-.3301;-1.2108,2.3127,1.8748;.7278,-4.0055,-.9024;-.5758,-4.6656,.0877;-.9611,-3.8494,-1.4327;2.5681,-1.4508,2.2037;3.6256,-2.6863,1.4941;2.2879,-1.9224,-1.4298;4.6981,1.5498,-2.2413;3.2059,-.2719,-3.0735;6.3401,1.5516,.8375;5.7735,2.6683,-.419;4.9102,2.5413,1.1258;1.8767,2.1049,-.9288;1.6208,3.8749,-.9868;2.6252,3.1559,.3056; Gaussian 16 13-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5523,.607,.0174;1.7278,-2.7817,.8463;.6364,2.8718,.5671;-.732,2.5648,-1.2238;-1.5273,2.4412,.9226;.5522,-2.0038,.85;4.0857,-.005,.6815;-2.8343,.3802,.3471;-1.6723,-1.764,.1474;-1.6698,-.3804,.3747;-2.8213,1.885,.5669;-4.0325,-.2961,.0851;-2.8912,-2.4005,-.1108;-.4009,-2.5329,.1687;-4.0739,-1.6667,-.1362;-.2955,-3.8358,-.5698;3.2908,-.9853,.231;2.825,-1.9737,1.2787;4.5811,.886,-.1965;2.9415,-1.1206,-1.1123;4.2892,.8128,-1.5609;3.4554,-.2011,-2.0208;-.5589,2.6138,-.0105;5.4514,1.9767,.3608;1.7592,3.0108,-.3357;-.7241,.1061,.5682;-3.1783,2.3859,-.3348;-3.5181,2.1421,1.3657;-2.9353,-3.4683,-.2833;-5.0189,-2.1581,-.3301;-1.2108,2.3127,1.8748;.7278,-4.0055,-.9024;-.5758,-4.6656,.0877;-.9611,-3.8495,-1.4327;2.5681,-1.4508,2.2037;3.6256,-2.6863,1.4941;2.2879,-1.9224,-1.4298;4.6981,1.5498,-2.2413;3.2058,-.2719,-3.0735;6.3401,1.5516,.8375;5.7735,2.6683,-.419;4.9102,2.5413,1.1258;1.8767,2.1049,-.9288;1.6208,3.8749,-.9868;2.6252,3.1559,.3056; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyribencarb CONF72 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 703 A 678 A 678 1077 703 95 95 2319.9623384914 45 45 45 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 -0.0495987181 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.072811 0.000000 6.613028 5.764649 0.000000 5.348789 6.238736 2.274713 0.000000 4.514947 6.154634 2.234557 2.292318 0.000000 6.691332 1.409716 4.884457 5.178967 4.907799 0.000000 9.680215 3.646557 4.492882 5.783091 6.127514 4.063156 0.000000 2.747308 5.573135 4.278117 3.414701 2.507388 4.171870 6.938765 0.000000 4.549024 3.617232 5.195840 4.637153 4.278491 2.345019 6.044270 2.447065 0.000000 4.022076 4.187097 3.991523 3.479846 2.877804 2.792479 5.775805 1.391253 1.402155 0.000000 3.064905 6.523124 3.595799 2.834454 1.452737 5.155903 7.161840 1.520823 3.848638 2.548605 0.000000 1.769202 6.319687 5.662777 4.559797 3.804020 4.951791 8.145267 1.400648 2.780178 2.381943 2.540991 0.000000 4.017867 4.732455 6.379727 5.527745 5.135184 3.596824 7.419108 2.818785 1.399151 2.410081 4.339378 2.401959 0.000000 6.034866 2.247685 5.517735 5.294896 5.155433 1.285436 5.175176 3.800003 1.485967 2.507143 5.053276 4.266038 2.509470 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5.264099 2.395506 7.387328 6.715446 6.378070 7.499150 8.555129 7.999181 6.015162 8.838514 6.603919 2.727800 4.239254 1.397190 2.399132 0.000000 9.270744 4.226684 4.907817 5.081332 6.361745 4.463140 2.781782 6.745790 5.782417 5.660203 7.102506 7.778976 6.983196 5.010191 7.898722 5.420868 2.390149 3.798136 2.403572 1.391064 1.390986 0.000000 5.381660 5.922428 1.352427 1.226591 1.355751 4.826690 5.376727 3.208466 4.519942 3.216805 2.446017 4.532415 5.531121 5.152285 5.540179 6.479209 5.275616 5.844453 5.425839 5.235757 5.399260 5.299058 0.000000 11.094018 6.061692 4.901859 6.410315 7.016658 6.331363 2.427983 8.438179 8.048941 7.501174 8.275860 9.756396 9.433038 7.390730 10.210447 8.226729 3.668600 4.831770 1.502597 4.250113 2.529489 3.794636 6.055450 0.000000 7.704607 5.911971 1.447372 2.682097 3.564844 5.292276 3.942332 5.337244 5.899717 4.874672 4.802387 6.682537 7.138549 5.970993 7.479516 7.152108 4.316891 5.346645 3.535170 4.366900 3.568410 4.004154 2.374210 3.897103 0.000000 4.885308 3.798509 3.082166 3.042471 2.494594 2.481898 4.812364 2.139422 2.138596 1.080953 2.750089 3.367635 3.382422 2.688616 3.854904 4.125265 4.174197 4.174447 5.416408 4.214905 5.492319 4.925989 2.578887 6.455935 3.926890 0.000000 2.987393 7.222773 3.949886 2.608985 2.076032 5.881210 7.714533 2.146130 4.440960 3.229774 1.091439 2.845890 4.800228 5.671160 4.155093 6.861120 7.316666 7.592607 7.904216 7.095907 7.729282 7.317171 2.649187 8.667396 4.976851 3.469248 0.000000 2.883081 7.213403 4.293076 3.827106 2.061414 5.832778 7.930684 2.146889 4.488788 3.280477 1.090706 2.801688 4.817494 5.745066 4.131736 7.061642 7.578201 7.561871 8.343580 7.649345 8.443141 8.098701 3.297465 9.027212 5.612403 3.547932 1.751112 0.000000 4.852572 4.846771 7.326439 6.491359 6.193406 3.948575 7.887905 3.901127 2.164541 3.401395 5.421621 3.376717 1.082511 2.739062 2.136315 2.680563 6.722605 6.152547 8.686914 6.382395 8.494313 7.384719 6.535564 10.019964 8.001188 4.288465 5.859431 5.876662 0.000000 2.837379 6.876820 7.621487 6.440664 5.908774 5.696776 9.410244 3.416716 3.403446 3.856639 4.688332 2.147567 2.152697 4.660028 1.082643 5.018258 8.410783 8.009282 10.071932 8.065745 9.847971 8.860152 6.539452 11.278389 8.524049 4.937519 4.902557 4.859938 2.461826 0.000000 5.020815 5.970443 2.331260 3.145552 1.011668 4.773909 5.903207 2.950303 4.451615 3.116721 2.118385 4.239297 5.383412 5.200668 5.298807 6.679716 5.817455 5.917395 6.314374 6.160530 6.656110 6.577877 2.017433 6.840340 3.767503 2.610203 2.959538 2.369036 6.407140 6.273066 0.000000 7.846101 2.356995 7.033078 6.738186 7.069283 2.666166 5.457821 5.786585 3.447673 4.529941 7.032308 6.115146 4.037314 2.142339 5.395681 1.089332 4.120041 3.644609 6.266717 3.642308 6.027655 4.812839 6.801918 7.726205 7.114246 4.601728 7.511924 7.807989 3.753688 6.063476 7.168718 0.000000 7.250597 3.070928 7.649250 7.350074 7.218590 2.989737 6.618382 5.534310 3.102403 4.431903 6.941383 5.571454 3.245161 2.141358 4.613050 1.095197 5.339969 4.497749 7.582443 5.135925 7.509910 6.373991 7.280088 8.973385 8.034790 4.798138 7.528249 7.525622 2.671771 5.118977 7.231430 1.765091 0.000000 6.560685 3.682887 7.192080 6.421767 6.740884 3.302555 6.687250 4.956520 2.711341 3.975319 6.351636 4.935932 2.751788 2.147456 4.016844 1.089778 5.389747 5.020348 7.393746 4.772713 7.022703 5.758576 6.630095 8.847635 7.460955 4.439180 6.708253 7.089988 2.316022 4.532433 6.998163 1.777042 1.768115 0.000000 8.657692 2.078459 5.009462 6.226098 5.793159 2.490457 2.590509 5.998810 4.723046 4.738168 6.546228 7.027795 6.005212 3.758566 7.045389 4.645554 2.151878 1.093211 3.908149 3.353276 4.717897 4.493984 5.585912 4.843337 5.197003 3.992173 7.361049 7.117127 6.367278 8.030130 5.343421 4.422751 4.969496 5.606401 0.000000 9.862119 2.007639 6.378641 7.345115 7.291764 3.213568 2.839298 7.242254 5.543631 5.883127 7.957411 8.145272 6.717612 4.241789 7.935989 4.577847 2.144994 1.093328 4.065961 3.116512 4.692227 4.308115 6.918515 5.134345 6.268070 5.251196 8.681311 8.623422 6.842214 8.850704 6.966063 3.985044 4.852535 5.563867 1.774378 0.000000 8.364333 2.496589 5.449695 5.412731 6.255377 2.866487 3.371344 5.890419 4.265619 4.614891 6.677417 6.699814 5.365808 3.187089 6.497040 3.327909 2.154560 2.761638 3.829674 1.081998 3.391697 2.162193 5.540419 5.330749 5.080646 4.144764 7.045550 7.618726 5.566520 7.392910 6.410735 2.655407 4.246030 3.777494 3.674680 3.304858 0.000000 10.538580 6.092493 5.111922 5.617046 7.039820 6.274731 3.366769 8.050146 7.567568 7.149724 8.033665 9.221852 8.817113 6.962463 9.577300 7.532252 3.810453 5.321030 2.153069 3.389926 1.083198 2.158381 5.809010 2.742407 3.795134 6.275120 8.146836 8.992608 9.342545 10.574548 7.241468 6.958189 8.477555 7.863302 5.770519 5.748745 4.303896 0.000000 9.329117 4.883592 5.453330 5.193745 6.762509 5.043338 3.865958 6.972082 6.032951 5.972756 7.364234 7.897547 7.105162 5.350967 7.972966 5.588369 3.381748 4.688562 3.392533 2.153312 2.153674 1.084191 5.646498 4.679043 4.512722 5.371165 7.437855 8.411044 7.464320 8.873065 7.118489 4.979358 6.602955 5.731886 5.444826 5.183528 2.503737 2.497570 0.000000 11.958044 6.328660 5.860695 7.435737 7.917930 6.792736 2.744049 9.261894 8.698711 8.252557 9.171493 10.562741 10.086415 7.910208 10.943345 8.662384 4.012755 4.997855 2.146240 4.742715 3.240998 4.423072 7.031635 1.094329 4.948767 7.215582 9.626521 9.890017 10.606052 12.006349 7.659693 8.087403 9.329806 9.361211 5.010945 5.075414 5.799091 3.489281 5.333354 0.000000 11.520163 6.904510 5.234822 6.555917 7.426459 7.120463 3.347590 8.939629 8.683640 8.082504 8.686585 10.256706 10.043178 8.094508 10.763060 8.897181 4.464903 5.755335 2.155978 4.780935 2.636279 4.021589 6.345826 1.090965 4.029777 7.053929 8.956646 9.476100 10.654541 11.822786 7.359896 8.380443 9.713716 9.426727 5.841302 6.078282 5.851974 2.393407 4.720606 1.773905 0.000000 10.697419 6.208083 4.322807 6.111941 6.441451 6.302842 2.713010 8.078008 7.925999 7.238523 7.779456 9.439612 9.317315 7.407472 10.000673 8.404874 3.982413 4.975544 2.143968 4.721685 3.254411 4.420185 5.586408 1.093979 3.505047 6.163277 8.220789 8.441215 9.982570 11.081099 6.170885 8.029019 9.116579 9.047568 4.752293 5.395674 5.773325 3.516387 5.334089 1.762661 1.774165 0.000000 7.637388 5.201211 2.089067 2.665312 3.889411 4.668997 3.453150 5.176512 5.359266 4.522543 4.935283 6.458462 6.610678 5.282162 7.089621 6.335587 3.590838 4.733583 3.055458 3.401713 2.808801 3.000411 2.652278 3.802429 1.089161 3.605575 5.097526 5.862616 7.391370 8.129016 4.175652 6.217482 7.272380 6.615211 4.788956 5.646690 4.079119 3.160833 3.466338 4.831962 3.970194 3.689708 0.000000 7.946209 6.905274 2.095237 2.703395 3.951170 6.250962 4.890000 5.817271 6.627841 5.548841 5.109449 7.106823 7.778637 6.817829 7.991428 7.956242 5.281415 6.386549 4.280362 5.168709 4.102011 4.587899 2.700905 4.482519 1.090796 4.703227 5.066959 5.911498 8.670400 8.995242 4.318260 7.931256 8.883684 8.156638 6.280150 7.295467 5.852354 4.055766 4.905360 5.567497 4.361523 4.130572 1.789348 0.000000 8.570388 6.029327 2.025904 3.736181 4.258424 5.587072 3.502156 6.124708 6.534377 5.563857 5.598918 7.502653 7.840744 6.444981 8.266178 7.627609 4.194950 5.224817 3.038083 4.516508 3.426740 4.167793 3.245347 3.062886 1.087287 4.537327 5.889252 6.316009 8.668607 9.331345 4.229425 7.506228 8.453901 8.059580 4.982754 6.045204 5.377149 3.655497 4.848162 4.081301 3.267192 2.504368 1.785611 1.787722 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5438,-.9033,.1739;1.51,2.8921,-.8306;.7326,-2.817,-.6485;-.5837,-2.6241,1.1966;-1.4625,-2.4965,-.9167;.3782,2.0518,-.8113;4.0171,.2441,-.8159;-2.8557,-.5225,-.2462;-1.803,1.6766,-.0364;-1.7351,.3005,-.2968;-2.7705,-2.0192,-.5023;-4.0778,.0821,.0742;-3.0439,2.2403,.2798;-.5761,2.5135,-.0843;-4.1841,1.4432,.3295;-.5134,3.8036,.681;3.1881,1.1698,-.3142;2.6322,2.1543,-1.3207;4.5911,-.6378,.0224;2.8815,1.2564,1.0435;4.3459,-.6106,1.3977;3.4766,.3463,1.911;-.4528,-2.6369,-.0229;5.4974,-1.6673,-.5913;1.8935,-2.9149,.2105;-.7725,-.1297,-.5352;-3.067,-2.5583,.3992;-3.4814,-2.296,-1.2818;-3.1385,3.3001,.4793;-5.1462,1.8782,.5684;-1.1884,-2.3301,-1.8762;.5109,4.0211,.9812;-.8614,4.6313,.0538;-1.1467,3.7622,1.567;2.3698,1.6388,-2.2484;3.3853,2.9138,-1.5472;2.1982,2.0144,1.403;4.8181,-1.3392,2.0454;3.2623,.3803,2.9732;6.3441,-1.1843,-1.0887;5.8842,-2.3574,.1599;4.9594,-2.2433,-1.3499;1.9842,-2.0172,.8206;1.8254,-3.7993,.8452;2.7419,-2.9987,-.4643; 0.3048437 0.1271180 0.0976411 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= 678 RedAO= T EigKep= 1.15D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.65D-07 NBFU= 675 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= 697 697 697 697 697 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45449033422 -1548.45449033403 0.000000000186 -1548.45449033 2 1.542806210246e+03 -8.271213339862e+03 2.860028725064e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 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. PT717.900S 2022-05-13T21:20:47.000 -101.56162 -19.17384 -19.17196 -19.11305 -14.36375 -14.34685 -14.31224 -10.33208 -10.24475 -10.22795 -10.22429 -10.21919 -10.21742 -10.21709 -10.21576 -10.20384 -10.19921 -10.19044 -10.18827 -10.18728 -10.18605 -10.17629 -10.17485 -10.16775 -10.15971 -9.47629 -7.24064 -7.23132 -7.23083 -1.11840 -1.09563 -1.02701 -0.95140 -0.94487 -0.90790 -0.89356 -0.84376 -0.80453 -0.79566 -0.78815 -0.75627 -0.74086 -0.72455 -0.71010 -0.68753 -0.68591 -0.63063 -0.62238 -0.61337 -0.59885 -0.58980 -0.56180 -0.55488 -0.52928 -0.51374 -0.51276 -0.50044 -0.49388 -0.49136 -0.48218 -0.47311 -0.46194 -0.45699 -0.45037 -0.44580 -0.44141 -0.43716 -0.43260 -0.42808 -0.42264 -0.41909 -0.40932 -0.40530 -0.40160 -0.39087 -0.38663 -0.38119 -0.37585 -0.37228 -0.36779 -0.36493 -0.35927 -0.35768 -0.34460 -0.32547 -0.31696 -0.30470 -0.29279 -0.28999 -0.28280 -0.27736 -0.26839 -0.26550 -0.25389 -0.23850 -0.05676 -0.03666 -0.02496 -0.01896 0.00038 0.00348 0.01240 0.01599 0.01740 0.02130 0.02271 0.02533 0.03397 0.03710 0.03899 0.04082 0.04386 0.05157 0.05524 0.05779 0.05879 0.06281 0.06864 0.06943 0.07224 0.07469 0.07659 0.07842 0.08081 0.08896 0.09180 0.09736 0.09879 0.10008 0.10531 0.10725 0.11245 0.11630 0.11890 0.11935 0.12244 0.12395 0.12699 0.13087 0.13384 0.13833 0.13906 0.14692 0.14802 0.15065 0.15202 0.15913 0.16157 0.16216 0.16344 0.16710 0.16808 0.17148 0.17165 0.17456 0.17808 0.18254 0.18536 0.18739 0.18904 0.19028 0.19403 0.20014 0.20134 0.20287 0.20570 0.21069 0.21157 0.21300 0.21705 0.21931 0.22115 0.22266 0.22523 0.22886 0.23100 0.23296 0.23439 0.23844 0.24039 0.24187 0.24364 0.24618 0.24836 0.25019 0.25217 0.25565 0.25966 0.26161 0.26305 0.26628 0.26782 0.27294 0.27580 0.27939 0.28076 0.28096 0.28370 0.28660 0.28791 0.29176 0.29496 0.29773 0.30075 0.30519 0.30887 0.30961 0.31463 0.31612 0.31788 0.32420 0.32875 0.32973 0.33472 0.33650 0.33740 0.34126 0.34443 0.35062 0.35331 0.35853 0.36042 0.36565 0.36911 0.37122 0.38214 0.38549 0.39048 0.39492 0.40462 0.40539 0.41016 0.41741 0.42101 0.42224 0.42554 0.43155 0.44009 0.45046 0.45977 0.46328 0.46811 0.47515 0.47857 0.48257 0.48577 0.49846 0.50384 0.51261 0.51376 0.52347 0.52573 0.53265 0.53666 0.53901 0.54757 0.55127 0.55589 0.55911 0.56569 0.56792 0.57788 0.58258 0.58792 0.58870 0.59817 0.60013 0.60500 0.61133 0.61625 0.62362 0.62875 0.63290 0.63492 0.64634 0.64974 0.65102 0.65508 0.65899 0.66670 0.67282 0.67454 0.67872 0.68325 0.68812 0.69518 0.69630 0.70065 0.70460 0.70656 0.71080 0.71939 0.72599 0.72787 0.73747 0.73898 0.74336 0.74720 0.75017 0.75460 0.75992 0.76281 0.77169 0.77626 0.78408 0.78919 0.79641 0.80123 0.81254 0.81553 0.82332 0.83265 0.83973 0.85291 0.85726 0.86075 0.86593 0.87119 0.87304 0.87922 0.88440 0.89089 0.89532 0.90219 0.90484 0.90971 0.91723 0.91910 0.92625 0.93304 0.93563 0.93751 0.94786 0.95262 0.95714 0.97179 0.97690 0.98251 0.98997 0.99163 1.00041 1.00864 1.01661 1.02470 1.03086 1.04139 1.04205 1.05539 1.06124 1.06537 1.07199 1.08176 1.09377 1.10655 1.11836 1.12228 1.13362 1.14533 1.15777 1.16743 1.17310 1.17818 1.18270 1.18807 1.19858 1.21068 1.22034 1.23307 1.24425 1.24938 1.26080 1.27213 1.28044 1.28850 1.29691 1.30515 1.30663 1.31274 1.32638 1.34403 1.35307 1.36116 1.38087 1.39067 1.39709 1.40426 1.41877 1.42486 1.43901 1.44830 1.45524 1.46158 1.47122 1.47656 1.48672 1.49268 1.50165 1.51260 1.51914 1.53231 1.54319 1.54853 1.55053 1.56463 1.56630 1.57053 1.57657 1.58104 1.58423 1.58987 1.59290 1.60546 1.61684 1.62237 1.62428 1.63434 1.63611 1.64106 1.65298 1.65516 1.67004 1.68617 1.69640 1.70594 1.70787 1.71153 1.71404 1.72363 1.72785 1.73621 1.74068 1.74267 1.74856 1.75967 1.76933 1.78062 1.78869 1.79198 1.79696 1.80373 1.81727 1.83655 1.84627 1.85270 1.86028 1.86353 1.87014 1.87861 1.88462 1.89928 1.90390 1.90734 1.91128 1.91506 1.92266 1.92666 1.94013 1.95910 1.96154 1.97343 1.98062 1.99242 1.99858 2.00415 2.02634 2.03179 2.04153 2.05281 2.05645 2.06518 2.07785 2.08583 2.10534 2.11260 2.12592 2.13530 2.14256 2.15245 2.15852 2.16744 2.17963 2.18456 2.19673 2.21046 2.21682 2.22646 2.23427 2.24778 2.25022 2.28162 2.28256 2.30152 2.32180 2.32975 2.33938 2.37238 2.39540 2.40032 2.40697 2.42445 2.43608 2.44327 2.45969 2.47534 2.47700 2.48059 2.48802 2.49409 2.50326 2.52497 2.53273 2.53371 2.54537 2.54793 2.55314 2.55649 2.57027 2.57960 2.58991 2.59413 2.60436 2.60932 2.62030 2.62955 2.64133 2.64654 2.65781 2.66181 2.66730 2.67464 2.68440 2.68920 2.69881 2.70856 2.72127 2.73662 2.74387 2.75681 2.76249 2.76931 2.77360 2.77506 2.78909 2.79710 2.80685 2.81930 2.83204 2.83925 2.84314 2.84790 2.85190 2.86363 2.87607 2.89007 2.89291 2.90379 2.92072 2.92383 2.93226 2.94322 2.95272 2.96387 2.97306 2.97510 2.99981 3.01032 3.01653 3.02447 3.04835 3.04937 3.05194 3.06490 3.07995 3.08375 3.10378 3.10963 3.12358 3.15703 3.16935 3.17319 3.20126 3.22778 3.23105 3.24545 3.26670 3.30584 3.33416 3.34742 3.35693 3.36507 3.39231 3.41601 3.44683 3.45372 3.49633 3.51930 3.54709 3.56411 3.58340 3.59138 3.63034 3.65099 3.69344 3.80263 3.80626 3.80747 3.82352 3.82999 3.83543 3.84219 3.84946 3.85406 3.90350 3.91294 3.94914 3.98147 3.98413 4.00427 4.00911 4.04320 4.05963 4.07272 4.10104 4.13410 4.19370 4.21389 4.26821 4.28691 4.33826 4.45578 4.49266 4.50909 4.73592 4.82119 4.84937 4.95408 5.05711 5.11066 5.12055 5.21948 5.26566 5.40743 5.48783 5.70121 5.74293 5.86613 9.79734 23.54199 23.71049 23.83259 23.87061 23.88498 23.89507 23.91311 23.91858 23.93469 23.95538 23.97179 23.98848 24.01896 24.03857 24.08640 24.09426 24.15849 24.16508 25.85004 26.19422 26.66819 35.57755 35.60585 35.68918 49.90729 49.94689 50.02094 215.79314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.412370 0.098447 -0.166913 -0.437065 -0.293486 -0.320848 -0.065219 0.164234 0.630811 -0.382724 -0.593945 0.369697 -0.630201 -0.068117 -0.510825 -0.721569 -0.387770 -0.105157 0.149765 0.240161 -0.142872 -0.525834 0.029097 -0.410901 -0.228226 0.194282 0.227909 0.212572 0.183581 0.184001 0.330030 0.183520 0.206500 0.185960 0.195931 0.212271 0.172637 0.163289 0.171195 0.175974 0.163127 0.177414 0.188953 0.181762 0.186181 -0.00000 1.2520 2.0795 0.4575 2.4701 -145.1228 -142.9429 -154.7324 -17.4588 12.9302 12.6337 2.4766 4.6565 -7.1330 -17.4588 12.9302 12.6337 58.7181 27.9011 -2.8368 -7.4666 -26.1299 28.4251 9.1298 -0.9073 -2.1424 -30.2028 -9779.6882 -3712.5185 -749.0293 -312.7311 76.4815 -130.9835 60.6285 69.8136 33.4424 -2031.7907 -1762.9014 -785.3741 -1.3971 1.9585 20.3479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-05-13T00:00:00.000 0 Wavefunction pyribencarb CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4544903 RMSD=3.043e-10 Dipole=0.5294853,-0.7947998,-0.1798618 Quadrupole=-0.2804583,5.2587386,-4.9782803,12.8713938,-10.5973283,8.1633788 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.5523399862 0.606981226 0.0174491829 0 1.727758545 -2.7817353528 0.8463314942 0 0.6364169052 2.8717761563 0.5671183283 0 -0.7320101333 2.5648316903 -1.2238339708 0 -1.5272537794 2.4411574021 0.922561831 0 0.5521583511 -2.0037568634 0.8499581949 0 4.0856636509 -0.0049575581 0.6815110122 0 -2.8343280292 0.3802265083 0.3471355225 0 -1.6722505041 -1.7640204314 0.1473603791 0 -1.6697543579 -0.3804259483 0.3747342486 0 -2.8213438671 1.8850331142 0.5668894767 0 -4.0325159123 -0.2961458818 0.0850654453 0 -2.8912032561 -2.400538005 -0.1107533334 0 -0.4008595391 -2.5329197931 0.1687163996 0 -4.0738870546 -1.666707738 -0.1361763705 0 -0.2955278655 -3.8358244627 -0.5698413364 0 3.2907689279 -0.9852847467 0.2310223439 0 2.8249635263 -1.9736559948 1.2786513207 0 4.5810684686 0.8859617194 -0.1964661851 0 2.9414829064 -1.1206503117 -1.1122950477 0 4.2892240756 0.8127936295 -1.5608751817 0 3.4553868694 -0.2011144956 -2.0208189004 0 -0.5589363594 2.6138198296 -0.0105034917 0 5.4514425447 1.9766855326 0.3608214631 0 1.7591585322 3.0107861907 -0.3356623634 0 -0.7240836133 0.1061327172 0.5681948142 0 -3.1783015407 2.3858572075 -0.3347735705 0 -3.5181447276 2.1420823884 1.3656597595 0 -2.9352675206 -3.4683048912 -0.2832687354 0 -5.0189279796 -2.1580550389 -0.3300611482 0 -1.2107733127 2.3127135881 1.8748297 0 0.7278337923 -4.0054568778 -0.902405503 0 -0.5757702638 -4.66558594 0.0877421503 0 -0.9610537484 -3.8494496293 -1.4326884699 0 2.5680816083 -1.4508252612 2.2037294003 0 3.6256280588 -2.6863157773 1.4940983559 0 2.2879315565 -1.9223934457 -1.4297825372 0 4.6980653104 1.549814327 -2.2412927163 0 3.2058503736 -0.2718703453 -3.0735276675 0 6.3400931984 1.5516496521 0.8374768691 0 5.7734932679 2.6683322226 -0.4189950984 0 4.9102135768 2.5412522662 1.1257568422 0 1.876691018 2.1049045386 -0.9288196763 0 1.6208270675 3.8749153699 -0.9868011684 0 2.6251776708 3.1558548896 0.3055537874 Gaussian 16 13-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5523,.607,.0174;1.7278,-2.7817,.8463;.6364,2.8718,.5671;-.732,2.5648,-1.2238;-1.5273,2.4412,.9226;.5522,-2.0038,.85;4.0857,-.005,.6815;-2.8343,.3802,.3471;-1.6723,-1.764,.1474;-1.6698,-.3804,.3747;-2.8213,1.885,.5669;-4.0325,-.2961,.0851;-2.8912,-2.4005,-.1108;-.4009,-2.5329,.1687;-4.0739,-1.6667,-.1362;-.2955,-3.8358,-.5698;3.2908,-.9853,.231;2.825,-1.9737,1.2787;4.5811,.886,-.1965;2.9415,-1.1206,-1.1123;4.2892,.8128,-1.5609;3.4554,-.2011,-2.0208;-.5589,2.6138,-.0105;5.4514,1.9767,.3608;1.7592,3.0108,-.3357;-.7241,.1061,.5682;-3.1783,2.3859,-.3348;-3.5181,2.1421,1.3657;-2.9353,-3.4683,-.2833;-5.0189,-2.1581,-.3301;-1.2108,2.3127,1.8748;.7278,-4.0055,-.9024;-.5758,-4.6656,.0877;-.9611,-3.8495,-1.4327;2.5681,-1.4508,2.2037;3.6256,-2.6863,1.4941;2.2879,-1.9224,-1.4298;4.6981,1.5498,-2.2413;3.2058,-.2719,-3.0735;6.3401,1.5516,.8375;5.7735,2.6683,-.419;4.9102,2.5413,1.1258;1.8767,2.1049,-.9288;1.6208,3.8749,-.9868;2.6252,3.1559,.3056; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/water/C #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyribencarb CONF72 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 703 A 678 A 678 1077 703 95 95 2319.9623384914 45 45 45 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 -0.0495987181 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.072811 0.000000 6.613028 5.764649 0.000000 5.348789 6.238736 2.274713 0.000000 4.514947 6.154634 2.234557 2.292318 0.000000 6.691332 1.409716 4.884457 5.178967 4.907799 0.000000 9.680215 3.646557 4.492882 5.783091 6.127514 4.063156 0.000000 2.747308 5.573135 4.278117 3.414701 2.507388 4.171870 6.938765 0.000000 4.549024 3.617232 5.195840 4.637153 4.278491 2.345019 6.044270 2.447065 0.000000 4.022076 4.187097 3.991523 3.479846 2.877804 2.792479 5.775805 1.391253 1.402155 0.000000 3.064905 6.523124 3.595799 2.834454 1.452737 5.155903 7.161840 1.520823 3.848638 2.548605 0.000000 1.769202 6.319687 5.662777 4.559797 3.804020 4.951791 8.145267 1.400648 2.780178 2.381943 2.540991 0.000000 4.017867 4.732455 6.379727 5.527745 5.135184 3.596824 7.419108 2.818785 1.399151 2.410081 4.339378 2.401959 0.000000 6.034866 2.247685 5.517735 5.294896 5.155433 1.285436 5.175176 3.800003 1.485967 2.507143 5.053276 4.266038 2.509470 0.000000 2.716447 5.988965 6.578710 5.500642 4.947810 4.741978 8.367096 2.441319 2.420273 2.774059 3.831192 1.388920 1.392083 3.786082 0.000000 6.907786 2.685207 6.866812 6.448769 6.568479 2.467970 5.952837 5.006140 2.588844 3.836730 6.356108 5.188767 3.001390 1.501374 4.378257 0.000000 8.987853 2.459439 4.694195 5.559018 5.952485 2.986696 1.340089 6.276537 5.024439 4.999330 6.760877 7.357086 6.351105 4.003396 7.405223 4.650643 0.000000 8.856045 1.429598 5.364161 6.285886 6.209603 2.313077 2.412823 6.199683 4.642058 4.853652 6.875818 7.159868 5.898071 3.456974 7.049120 4.077016 1.513730 0.000000 10.139505 4.762437 4.481830 5.665942 6.401754 5.067306 1.345365 7.452474 6.800340 6.403342 7.508433 8.698878 8.163533 6.053240 9.023747 6.798225 2.312830 3.665691 0.000000 8.741056 2.840519 4.906448 5.204783 6.066030 3.215461 2.402428 6.143497 4.825681 4.901295 6.712970 7.123913 6.054868 3.847954 7.103971 4.259656 1.394570 2.541224 2.748359 0.000000 9.969446 5.027563 4.702209 5.328792 6.530731 5.264099 2.395506 7.387328 6.715446 6.378070 7.499150 8.555129 7.999181 6.015162 8.838514 6.603919 2.727800 4.239254 1.397190 2.399132 0.000000 9.270744 4.226684 4.907817 5.081332 6.361745 4.463140 2.781782 6.745790 5.782417 5.660203 7.102506 7.778976 6.983196 5.010191 7.898722 5.420868 2.390149 3.798136 2.403572 1.391064 1.390986 0.000000 5.381660 5.922428 1.352427 1.226591 1.355751 4.826690 5.376727 3.208466 4.519942 3.216805 2.446017 4.532415 5.531121 5.152285 5.540179 6.479209 5.275616 5.844453 5.425839 5.235757 5.399260 5.299058 0.000000 11.094018 6.061692 4.901859 6.410315 7.016658 6.331363 2.427983 8.438179 8.048941 7.501174 8.275860 9.756396 9.433038 7.390730 10.210447 8.226729 3.668600 4.831770 1.502597 4.250113 2.529489 3.794636 6.055450 0.000000 7.704607 5.911971 1.447372 2.682097 3.564844 5.292276 3.942332 5.337244 5.899717 4.874672 4.802387 6.682537 7.138549 5.970993 7.479516 7.152108 4.316891 5.346645 3.535170 4.366900 3.568410 4.004154 2.374210 3.897103 0.000000 4.885308 3.798509 3.082166 3.042471 2.494594 2.481898 4.812364 2.139422 2.138596 1.080953 2.750089 3.367635 3.382422 2.688616 3.854904 4.125265 4.174197 4.174447 5.416408 4.214905 5.492319 4.925989 2.578887 6.455935 3.926890 0.000000 2.987393 7.222773 3.949886 2.608985 2.076032 5.881210 7.714533 2.146130 4.440960 3.229774 1.091439 2.845890 4.800228 5.671160 4.155093 6.861120 7.316666 7.592607 7.904216 7.095907 7.729282 7.317171 2.649187 8.667396 4.976851 3.469248 0.000000 2.883081 7.213403 4.293076 3.827106 2.061414 5.832778 7.930684 2.146889 4.488788 3.280477 1.090706 2.801688 4.817494 5.745066 4.131736 7.061642 7.578201 7.561871 8.343580 7.649345 8.443141 8.098701 3.297465 9.027212 5.612403 3.547932 1.751112 0.000000 4.852572 4.846771 7.326439 6.491359 6.193406 3.948575 7.887905 3.901127 2.164541 3.401395 5.421621 3.376717 1.082511 2.739062 2.136315 2.680563 6.722605 6.152547 8.686914 6.382395 8.494313 7.384719 6.535564 10.019964 8.001188 4.288465 5.859431 5.876662 0.000000 2.837379 6.876820 7.621487 6.440664 5.908774 5.696776 9.410244 3.416716 3.403446 3.856639 4.688332 2.147567 2.152697 4.660028 1.082643 5.018258 8.410783 8.009282 10.071932 8.065745 9.847971 8.860152 6.539452 11.278389 8.524049 4.937519 4.902557 4.859938 2.461826 0.000000 5.020815 5.970443 2.331260 3.145552 1.011668 4.773909 5.903207 2.950303 4.451615 3.116721 2.118385 4.239297 5.383412 5.200668 5.298807 6.679716 5.817455 5.917395 6.314374 6.160530 6.656110 6.577877 2.017433 6.840340 3.767503 2.610203 2.959538 2.369036 6.407140 6.273066 0.000000 7.846101 2.356995 7.033078 6.738186 7.069283 2.666166 5.457821 5.786585 3.447673 4.529941 7.032308 6.115146 4.037314 2.142339 5.395681 1.089332 4.120041 3.644609 6.266717 3.642308 6.027655 4.812839 6.801918 7.726205 7.114246 4.601728 7.511924 7.807989 3.753688 6.063476 7.168718 0.000000 7.250597 3.070928 7.649250 7.350074 7.218590 2.989737 6.618382 5.534310 3.102403 4.431903 6.941383 5.571454 3.245161 2.141358 4.613050 1.095197 5.339969 4.497749 7.582443 5.135925 7.509910 6.373991 7.280088 8.973385 8.034790 4.798138 7.528249 7.525622 2.671771 5.118977 7.231430 1.765091 0.000000 6.560685 3.682887 7.192080 6.421767 6.740884 3.302555 6.687250 4.956520 2.711341 3.975319 6.351636 4.935932 2.751788 2.147456 4.016844 1.089778 5.389747 5.020348 7.393746 4.772713 7.022703 5.758576 6.630095 8.847635 7.460955 4.439180 6.708253 7.089988 2.316022 4.532433 6.998163 1.777042 1.768115 0.000000 8.657692 2.078459 5.009462 6.226098 5.793159 2.490457 2.590509 5.998810 4.723046 4.738168 6.546228 7.027795 6.005212 3.758566 7.045389 4.645554 2.151878 1.093211 3.908149 3.353276 4.717897 4.493984 5.585912 4.843337 5.197003 3.992173 7.361049 7.117127 6.367278 8.030130 5.343421 4.422751 4.969496 5.606401 0.000000 9.862119 2.007639 6.378641 7.345115 7.291764 3.213568 2.839298 7.242254 5.543631 5.883127 7.957411 8.145272 6.717612 4.241789 7.935989 4.577847 2.144994 1.093328 4.065961 3.116512 4.692227 4.308115 6.918515 5.134345 6.268070 5.251196 8.681311 8.623422 6.842214 8.850704 6.966063 3.985044 4.852535 5.563867 1.774378 0.000000 8.364333 2.496589 5.449695 5.412731 6.255377 2.866487 3.371344 5.890419 4.265619 4.614891 6.677417 6.699814 5.365808 3.187089 6.497040 3.327909 2.154560 2.761638 3.829674 1.081998 3.391697 2.162193 5.540419 5.330749 5.080646 4.144764 7.045550 7.618726 5.566520 7.392910 6.410735 2.655407 4.246030 3.777494 3.674680 3.304858 0.000000 10.538580 6.092493 5.111922 5.617046 7.039820 6.274731 3.366769 8.050146 7.567568 7.149724 8.033665 9.221852 8.817113 6.962463 9.577300 7.532252 3.810453 5.321030 2.153069 3.389926 1.083198 2.158381 5.809010 2.742407 3.795134 6.275120 8.146836 8.992608 9.342545 10.574548 7.241468 6.958189 8.477555 7.863302 5.770519 5.748745 4.303896 0.000000 9.329117 4.883592 5.453330 5.193745 6.762509 5.043338 3.865958 6.972082 6.032951 5.972756 7.364234 7.897547 7.105162 5.350967 7.972966 5.588369 3.381748 4.688562 3.392533 2.153312 2.153674 1.084191 5.646498 4.679043 4.512722 5.371165 7.437855 8.411044 7.464320 8.873065 7.118489 4.979358 6.602955 5.731886 5.444826 5.183528 2.503737 2.497570 0.000000 11.958044 6.328660 5.860695 7.435737 7.917930 6.792736 2.744049 9.261894 8.698711 8.252557 9.171493 10.562741 10.086415 7.910208 10.943345 8.662384 4.012755 4.997855 2.146240 4.742715 3.240998 4.423072 7.031635 1.094329 4.948767 7.215582 9.626521 9.890017 10.606052 12.006349 7.659693 8.087403 9.329806 9.361211 5.010945 5.075414 5.799091 3.489281 5.333354 0.000000 11.520163 6.904510 5.234822 6.555917 7.426459 7.120463 3.347590 8.939629 8.683640 8.082504 8.686585 10.256706 10.043178 8.094508 10.763060 8.897181 4.464903 5.755335 2.155978 4.780935 2.636279 4.021589 6.345826 1.090965 4.029777 7.053929 8.956646 9.476100 10.654541 11.822786 7.359896 8.380443 9.713716 9.426727 5.841302 6.078282 5.851974 2.393407 4.720606 1.773905 0.000000 10.697419 6.208083 4.322807 6.111941 6.441451 6.302842 2.713010 8.078008 7.925999 7.238523 7.779456 9.439612 9.317315 7.407472 10.000673 8.404874 3.982413 4.975544 2.143968 4.721685 3.254411 4.420185 5.586408 1.093979 3.505047 6.163277 8.220789 8.441215 9.982570 11.081099 6.170885 8.029019 9.116579 9.047568 4.752293 5.395674 5.773325 3.516387 5.334089 1.762661 1.774165 0.000000 7.637388 5.201211 2.089067 2.665312 3.889411 4.668997 3.453150 5.176512 5.359266 4.522543 4.935283 6.458462 6.610678 5.282162 7.089621 6.335587 3.590838 4.733583 3.055458 3.401713 2.808801 3.000411 2.652278 3.802429 1.089161 3.605575 5.097526 5.862616 7.391370 8.129016 4.175652 6.217482 7.272380 6.615211 4.788956 5.646690 4.079119 3.160833 3.466338 4.831962 3.970194 3.689708 0.000000 7.946209 6.905274 2.095237 2.703395 3.951170 6.250962 4.890000 5.817271 6.627841 5.548841 5.109449 7.106823 7.778637 6.817829 7.991428 7.956242 5.281415 6.386549 4.280362 5.168709 4.102011 4.587899 2.700905 4.482519 1.090796 4.703227 5.066959 5.911498 8.670400 8.995242 4.318260 7.931256 8.883684 8.156638 6.280150 7.295467 5.852354 4.055766 4.905360 5.567497 4.361523 4.130572 1.789348 0.000000 8.570388 6.029327 2.025904 3.736181 4.258424 5.587072 3.502156 6.124708 6.534377 5.563857 5.598918 7.502653 7.840744 6.444981 8.266178 7.627609 4.194950 5.224817 3.038083 4.516508 3.426740 4.167793 3.245347 3.062886 1.087287 4.537327 5.889252 6.316009 8.668607 9.331345 4.229425 7.506228 8.453901 8.059580 4.982754 6.045204 5.377149 3.655497 4.848162 4.081301 3.267192 2.504368 1.785611 1.787722 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5438,-.9033,.1739;1.51,2.8921,-.8306;.7326,-2.817,-.6485;-.5837,-2.6241,1.1966;-1.4625,-2.4965,-.9167;.3782,2.0518,-.8113;4.0171,.2441,-.8159;-2.8557,-.5225,-.2462;-1.803,1.6766,-.0364;-1.7351,.3005,-.2968;-2.7705,-2.0192,-.5023;-4.0778,.0821,.0742;-3.0439,2.2403,.2798;-.5761,2.5135,-.0843;-4.1841,1.4432,.3295;-.5134,3.8036,.681;3.1881,1.1698,-.3142;2.6322,2.1543,-1.3207;4.5911,-.6378,.0224;2.8815,1.2564,1.0435;4.3459,-.6106,1.3977;3.4766,.3463,1.911;-.4528,-2.6369,-.0229;5.4974,-1.6673,-.5913;1.8935,-2.9149,.2105;-.7725,-.1297,-.5352;-3.067,-2.5583,.3992;-3.4814,-2.296,-1.2818;-3.1385,3.3001,.4793;-5.1462,1.8782,.5684;-1.1884,-2.3301,-1.8762;.5109,4.0211,.9812;-.8614,4.6313,.0538;-1.1467,3.7622,1.567;2.3698,1.6388,-2.2484;3.3853,2.9138,-1.5472;2.1982,2.0144,1.403;4.8181,-1.3392,2.0454;3.2623,.3803,2.9732;6.3441,-1.1843,-1.0887;5.8842,-2.3574,.1599;4.9594,-2.2433,-1.3499;1.9842,-2.0172,.8206;1.8254,-3.7993,.8452;2.7419,-2.9987,-.4643; 0.3048437 0.1271180 0.0976411 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= 678 RedAO= T EigKep= 1.15D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.65D-07 NBFU= 675 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= 697 697 697 697 697 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45449033421 -1548.45449033420 0.000000000017 -1548.45449033 2 1.542806210246e+03 -8.271213339862e+03 2.860028725064e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323619029 LenY= 11323124117 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4935 275.92 0.4470 0.000 95 96 0.68521 -1548.28935637 2 Singlet-A 4.7377 261.70 0.0064 0.000 93 96 0.50029 94 96 0.22313 95 98 0.40805 3 Singlet-A 4.7963 258.50 0.0310 0.000 93 96 -0.16401 94 96 0.64750 95 98 -0.15357 4 Singlet-A 4.8644 254.88 0.0602 0.000 92 96 0.20758 92 97 -0.37081 95 97 0.53710 5 Singlet-A 5.0252 246.72 0.0008 0.000 90 97 -0.10317 92 96 -0.35956 92 97 0.39399 95 97 0.42567 6 Singlet-A 5.1804 239.33 0.0501 0.000 88 96 0.31558 89 99 -0.15419 90 96 -0.35889 91 96 0.20103 92 97 0.10415 94 97 0.39141 7 Singlet-A 5.1943 238.69 0.0691 0.000 88 96 -0.25775 89 99 -0.16544 90 96 0.26864 91 96 -0.11219 92 96 -0.10105 94 96 0.14883 94 97 0.50897 8 Singlet-A 5.3039 233.76 0.0155 0.000 90 96 0.14481 91 96 0.57890 92 96 -0.15877 93 96 -0.17423 95 98 0.18270 95 99 0.15300 9 Singlet-A 5.3141 233.31 0.0141 0.000 91 96 -0.20474 92 96 -0.10790 92 99 -0.31092 95 99 0.55438 10 Singlet-A 5.3224 232.95 0.0088 0.000 90 96 0.12333 92 96 0.50024 92 97 0.37026 93 96 -0.16699 95 98 0.10232 95 99 0.16310 PT22944.700S 2022-05-13T22:08:41.000 -101.56162 -19.17384 -19.17196 -19.11305 -14.36375 -14.34685 -14.31224 -10.33208 -10.24475 -10.22795 -10.22429 -10.21919 -10.21742 -10.21709 -10.21576 -10.20384 -10.19921 -10.19044 -10.18827 -10.18728 -10.18605 -10.17629 -10.17485 -10.16775 -10.15971 -9.47629 -7.24064 -7.23132 -7.23083 -1.11840 -1.09563 -1.02701 -0.95140 -0.94487 -0.90790 -0.89356 -0.84376 -0.80453 -0.79566 -0.78815 -0.75627 -0.74086 -0.72455 -0.71010 -0.68753 -0.68591 -0.63063 -0.62238 -0.61337 -0.59885 -0.58980 -0.56180 -0.55488 -0.52928 -0.51374 -0.51276 -0.50044 -0.49388 -0.49136 -0.48218 -0.47311 -0.46194 -0.45699 -0.45037 -0.44580 -0.44141 -0.43716 -0.43260 -0.42808 -0.42264 -0.41909 -0.40932 -0.40530 -0.40160 -0.39087 -0.38663 -0.38119 -0.37585 -0.37228 -0.36779 -0.36493 -0.35927 -0.35768 -0.34460 -0.32547 -0.31696 -0.30470 -0.29279 -0.28999 -0.28280 -0.27736 -0.26839 -0.26550 -0.25389 -0.23850 -0.05676 -0.03666 -0.02496 -0.01896 0.00038 0.00348 0.01240 0.01599 0.01740 0.02130 0.02271 0.02533 0.03397 0.03710 0.03899 0.04082 0.04386 0.05157 0.05524 0.05779 0.05879 0.06281 0.06864 0.06943 0.07224 0.07469 0.07659 0.07842 0.08081 0.08896 0.09180 0.09736 0.09879 0.10008 0.10531 0.10725 0.11245 0.11630 0.11890 0.11935 0.12244 0.12395 0.12699 0.13087 0.13384 0.13833 0.13906 0.14692 0.14802 0.15065 0.15202 0.15913 0.16157 0.16216 0.16344 0.16710 0.16808 0.17148 0.17165 0.17456 0.17808 0.18254 0.18536 0.18739 0.18904 0.19028 0.19403 0.20014 0.20134 0.20287 0.20570 0.21069 0.21157 0.21300 0.21705 0.21931 0.22115 0.22266 0.22523 0.22886 0.23100 0.23296 0.23439 0.23844 0.24039 0.24187 0.24364 0.24618 0.24836 0.25019 0.25217 0.25565 0.25966 0.26161 0.26305 0.26628 0.26782 0.27294 0.27580 0.27939 0.28076 0.28096 0.28370 0.28660 0.28791 0.29176 0.29496 0.29773 0.30075 0.30519 0.30887 0.30961 0.31463 0.31612 0.31788 0.32420 0.32875 0.32973 0.33472 0.33650 0.33740 0.34126 0.34443 0.35062 0.35331 0.35853 0.36042 0.36565 0.36911 0.37122 0.38214 0.38549 0.39048 0.39492 0.40462 0.40539 0.41016 0.41741 0.42101 0.42224 0.42554 0.43155 0.44009 0.45046 0.45977 0.46328 0.46811 0.47515 0.47857 0.48257 0.48577 0.49846 0.50384 0.51261 0.51376 0.52347 0.52573 0.53265 0.53666 0.53901 0.54757 0.55127 0.55589 0.55911 0.56569 0.56792 0.57788 0.58258 0.58792 0.58870 0.59817 0.60013 0.60500 0.61133 0.61625 0.62362 0.62875 0.63290 0.63492 0.64634 0.64974 0.65102 0.65508 0.65899 0.66670 0.67282 0.67454 0.67872 0.68325 0.68812 0.69518 0.69630 0.70065 0.70460 0.70656 0.71080 0.71939 0.72599 0.72787 0.73747 0.73898 0.74336 0.74720 0.75017 0.75460 0.75992 0.76281 0.77169 0.77626 0.78408 0.78919 0.79641 0.80123 0.81254 0.81553 0.82332 0.83265 0.83973 0.85291 0.85726 0.86075 0.86593 0.87119 0.87304 0.87922 0.88440 0.89089 0.89532 0.90219 0.90484 0.90971 0.91723 0.91910 0.92625 0.93304 0.93563 0.93751 0.94786 0.95262 0.95714 0.97179 0.97690 0.98251 0.98997 0.99163 1.00041 1.00864 1.01661 1.02470 1.03086 1.04139 1.04205 1.05539 1.06124 1.06537 1.07199 1.08176 1.09377 1.10655 1.11836 1.12228 1.13362 1.14533 1.15777 1.16743 1.17310 1.17818 1.18270 1.18807 1.19858 1.21068 1.22034 1.23307 1.24425 1.24938 1.26080 1.27213 1.28044 1.28850 1.29691 1.30515 1.30663 1.31274 1.32638 1.34403 1.35307 1.36116 1.38087 1.39067 1.39709 1.40426 1.41877 1.42486 1.43901 1.44830 1.45524 1.46158 1.47122 1.47656 1.48672 1.49268 1.50165 1.51260 1.51914 1.53231 1.54319 1.54853 1.55053 1.56463 1.56630 1.57053 1.57657 1.58104 1.58423 1.58987 1.59290 1.60546 1.61684 1.62237 1.62428 1.63434 1.63611 1.64106 1.65298 1.65516 1.67004 1.68617 1.69640 1.70594 1.70787 1.71153 1.71404 1.72363 1.72785 1.73621 1.74068 1.74267 1.74856 1.75967 1.76933 1.78062 1.78869 1.79198 1.79696 1.80373 1.81727 1.83655 1.84627 1.85270 1.86028 1.86353 1.87014 1.87861 1.88462 1.89928 1.90390 1.90734 1.91128 1.91506 1.92266 1.92666 1.94013 1.95910 1.96154 1.97343 1.98062 1.99242 1.99858 2.00415 2.02634 2.03179 2.04153 2.05281 2.05645 2.06518 2.07785 2.08583 2.10534 2.11260 2.12592 2.13530 2.14256 2.15245 2.15852 2.16744 2.17963 2.18456 2.19673 2.21046 2.21682 2.22646 2.23427 2.24778 2.25022 2.28162 2.28256 2.30152 2.32180 2.32975 2.33938 2.37238 2.39540 2.40032 2.40697 2.42445 2.43608 2.44327 2.45969 2.47534 2.47700 2.48059 2.48802 2.49409 2.50326 2.52497 2.53273 2.53371 2.54537 2.54793 2.55314 2.55649 2.57027 2.57960 2.58991 2.59413 2.60436 2.60932 2.62030 2.62955 2.64133 2.64654 2.65781 2.66181 2.66730 2.67464 2.68440 2.68920 2.69881 2.70856 2.72127 2.73662 2.74387 2.75681 2.76249 2.76931 2.77360 2.77506 2.78909 2.79710 2.80685 2.81930 2.83204 2.83925 2.84314 2.84790 2.85190 2.86363 2.87607 2.89007 2.89291 2.90379 2.92072 2.92383 2.93226 2.94322 2.95272 2.96387 2.97306 2.97510 2.99981 3.01032 3.01653 3.02447 3.04835 3.04937 3.05194 3.06490 3.07995 3.08375 3.10378 3.10963 3.12358 3.15703 3.16935 3.17319 3.20126 3.22778 3.23105 3.24545 3.26670 3.30584 3.33416 3.34742 3.35693 3.36507 3.39231 3.41601 3.44683 3.45372 3.49633 3.51930 3.54709 3.56411 3.58340 3.59138 3.63034 3.65099 3.69344 3.80263 3.80626 3.80747 3.82352 3.82999 3.83543 3.84219 3.84946 3.85406 3.90350 3.91294 3.94914 3.98147 3.98413 4.00427 4.00911 4.04320 4.05963 4.07272 4.10104 4.13410 4.19370 4.21389 4.26821 4.28691 4.33826 4.45578 4.49266 4.50909 4.73592 4.82119 4.84937 4.95408 5.05711 5.11066 5.12055 5.21948 5.26566 5.40743 5.48783 5.70121 5.74293 5.86613 9.79734 23.54199 23.71049 23.83259 23.87061 23.88498 23.89507 23.91311 23.91858 23.93469 23.95538 23.97179 23.98848 24.01896 24.03857 24.08640 24.09426 24.15849 24.16508 25.85004 26.19422 26.66819 35.57755 35.60585 35.68918 49.90729 49.94689 50.02094 215.79314 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.412370 0.098447 -0.166913 -0.437065 -0.293486 -0.320848 -0.065219 0.164234 0.630811 -0.382724 -0.593945 0.369697 -0.630201 -0.068117 -0.510825 -0.721569 -0.387770 -0.105157 0.149765 0.240161 -0.142872 -0.525834 0.029097 -0.410901 -0.228226 0.194282 0.227909 0.212572 0.183581 0.184001 0.330030 0.183520 0.206500 0.185960 0.195931 0.212271 0.172637 0.163289 0.171195 0.175974 0.163127 0.177414 0.188953 0.181762 0.186181 -0.00000 1.2520 2.0795 0.4575 2.4701 -145.1228 -142.9429 -154.7324 -17.4588 12.9302 12.6337 2.4766 4.6565 -7.1330 -17.4588 12.9302 12.6337 58.7181 27.9011 -2.8368 -7.4666 -26.1299 28.4251 9.1298 -0.9073 -2.1424 -30.2028 -9779.6882 -3712.5185 -749.0293 -312.7311 76.4815 -130.9835 60.6285 69.8136 33.4424 -2031.7907 -1762.9014 -785.3741 -1.3971 1.9585 20.3479 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE APULGAR 2022-05-13T00:00:00.000 0 Electronic spectrum pyribencarb CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4544903 RMSD=2.591e-10 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.5523399862 0.606981226 0.0174491829 0 1.727758545 -2.7817353528 0.8463314942 0 0.6364169052 2.8717761563 0.5671183283 0 -0.7320101333 2.5648316903 -1.2238339708 0 -1.5272537794 2.4411574021 0.922561831 0 0.5521583511 -2.0037568634 0.8499581949 0 4.0856636509 -0.0049575581 0.6815110122 0 -2.8343280292 0.3802265083 0.3471355225 0 -1.6722505041 -1.7640204314 0.1473603791 0 -1.6697543579 -0.3804259483 0.3747342486 0 -2.8213438671 1.8850331142 0.5668894767 0 -4.0325159123 -0.2961458818 0.0850654453 0 -2.8912032561 -2.400538005 -0.1107533334 0 -0.4008595391 -2.5329197931 0.1687163996 0 -4.0738870546 -1.666707738 -0.1361763705 0 -0.2955278655 -3.8358244627 -0.5698413364 0 3.2907689279 -0.9852847467 0.2310223439 0 2.8249635263 -1.9736559948 1.2786513207 0 4.5810684686 0.8859617194 -0.1964661851 0 2.9414829064 -1.1206503117 -1.1122950477 0 4.2892240756 0.8127936295 -1.5608751817 0 3.4553868694 -0.2011144956 -2.0208189004 0 -0.5589363594 2.6138198296 -0.0105034917 0 5.4514425447 1.9766855326 0.3608214631 0 1.7591585322 3.0107861907 -0.3356623634 0 -0.7240836133 0.1061327172 0.5681948142 0 -3.1783015407 2.3858572075 -0.3347735705 0 -3.5181447276 2.1420823884 1.3656597595 0 -2.9352675206 -3.4683048912 -0.2832687354 0 -5.0189279796 -2.1580550389 -0.3300611482 0 -1.2107733127 2.3127135881 1.8748297 0 0.7278337923 -4.0054568778 -0.902405503 0 -0.5757702638 -4.66558594 0.0877421503 0 -0.9610537484 -3.8494496293 -1.4326884699 0 2.5680816083 -1.4508252612 2.2037294003 0 3.6256280588 -2.6863157773 1.4940983559 0 2.2879315565 -1.9223934457 -1.4297825372 0 4.6980653104 1.549814327 -2.2412927163 0 3.2058503736 -0.2718703453 -3.0735276675 0 6.3400931984 1.5516496521 0.8374768691 0 5.7734932679 2.6683322226 -0.4189950984 0 4.9102135768 2.5412522662 1.1257568422 0 1.876691018 2.1049045386 -0.9288196763 0 1.6208270675 3.8749153699 -0.9868011684 0 2.6251776708 3.1558548896 0.3055537874 Gaussian 16 13-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5523,.607,.0174;1.7278,-2.7817,.8463;.6364,2.8718,.5671;-.732,2.5648,-1.2238;-1.5273,2.4412,.9226;.5522,-2.0038,.85;4.0857,-.005,.6815;-2.8343,.3802,.3471;-1.6723,-1.764,.1474;-1.6698,-.3804,.3747;-2.8213,1.885,.5669;-4.0325,-.2961,.0851;-2.8912,-2.4005,-.1108;-.4009,-2.5329,.1687;-4.0739,-1.6667,-.1362;-.2955,-3.8358,-.5698;3.2908,-.9853,.231;2.825,-1.9737,1.2787;4.5811,.886,-.1965;2.9415,-1.1206,-1.1123;4.2892,.8128,-1.5609;3.4554,-.2011,-2.0208;-.5589,2.6138,-.0105;5.4514,1.9767,.3608;1.7592,3.0108,-.3357;-.7241,.1061,.5682;-3.1783,2.3859,-.3348;-3.5181,2.1421,1.3657;-2.9353,-3.4683,-.2833;-5.0189,-2.1581,-.3301;-1.2108,2.3127,1.8748;.7278,-4.0055,-.9024;-.5758,-4.6656,.0877;-.9611,-3.8495,-1.4327;2.5681,-1.4508,2.2037;3.6256,-2.6863,1.4941;2.2879,-1.9224,-1.4298;4.6981,1.5498,-2.2413;3.2058,-.2719,-3.0735;6.3401,1.5516,.8375;5.7735,2.6683,-.419;4.9102,2.5413,1.1258;1.8767,2.1049,-.9288;1.6208,3.8749,-.9868;2.6252,3.1559,.3056; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/water/C #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyribencarb CONF72 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1313 A 1163 A 1163 1687 1313 95 95 2319.9623384914 45 45 45 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 -0.0495987181 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 8.072811 0.000000 6.613028 5.764649 0.000000 5.348789 6.238736 2.274713 0.000000 4.514947 6.154634 2.234557 2.292318 0.000000 6.691332 1.409716 4.884457 5.178967 4.907799 0.000000 9.680215 3.646557 4.492882 5.783091 6.127514 4.063156 0.000000 2.747308 5.573135 4.278117 3.414701 2.507388 4.171870 6.938765 0.000000 4.549024 3.617232 5.195840 4.637153 4.278491 2.345019 6.044270 2.447065 0.000000 4.022076 4.187097 3.991523 3.479846 2.877804 2.792479 5.775805 1.391253 1.402155 0.000000 3.064905 6.523124 3.595799 2.834454 1.452737 5.155903 7.161840 1.520823 3.848638 2.548605 0.000000 1.769202 6.319687 5.662777 4.559797 3.804020 4.951791 8.145267 1.400648 2.780178 2.381943 2.540991 0.000000 4.017867 4.732455 6.379727 5.527745 5.135184 3.596824 7.419108 2.818785 1.399151 2.410081 4.339378 2.401959 0.000000 6.034866 2.247685 5.517735 5.294896 5.155433 1.285436 5.175176 3.800003 1.485967 2.507143 5.053276 4.266038 2.509470 0.000000 2.716447 5.988965 6.578710 5.500642 4.947810 4.741978 8.367096 2.441319 2.420273 2.774059 3.831192 1.388920 1.392083 3.786082 0.000000 6.907786 2.685207 6.866812 6.448769 6.568479 2.467970 5.952837 5.006140 2.588844 3.836730 6.356108 5.188767 3.001390 1.501374 4.378257 0.000000 8.987853 2.459439 4.694195 5.559018 5.952485 2.986696 1.340089 6.276537 5.024439 4.999330 6.760877 7.357086 6.351105 4.003396 7.405223 4.650643 0.000000 8.856045 1.429598 5.364161 6.285886 6.209603 2.313077 2.412823 6.199683 4.642058 4.853652 6.875818 7.159868 5.898071 3.456974 7.049120 4.077016 1.513730 0.000000 10.139505 4.762437 4.481830 5.665942 6.401754 5.067306 1.345365 7.452474 6.800340 6.403342 7.508433 8.698878 8.163533 6.053240 9.023747 6.798225 2.312830 3.665691 0.000000 8.741056 2.840519 4.906448 5.204783 6.066030 3.215461 2.402428 6.143497 4.825681 4.901295 6.712970 7.123913 6.054868 3.847954 7.103971 4.259656 1.394570 2.541224 2.748359 0.000000 9.969446 5.027563 4.702209 5.328792 6.530731 5.264099 2.395506 7.387328 6.715446 6.378070 7.499150 8.555129 7.999181 6.015162 8.838514 6.603919 2.727800 4.239254 1.397190 2.399132 0.000000 9.270744 4.226684 4.907817 5.081332 6.361745 4.463140 2.781782 6.745790 5.782417 5.660203 7.102506 7.778976 6.983196 5.010191 7.898722 5.420868 2.390149 3.798136 2.403572 1.391064 1.390986 0.000000 5.381660 5.922428 1.352427 1.226591 1.355751 4.826690 5.376727 3.208466 4.519942 3.216805 2.446017 4.532415 5.531121 5.152285 5.540179 6.479209 5.275616 5.844453 5.425839 5.235757 5.399260 5.299058 0.000000 11.094018 6.061692 4.901859 6.410315 7.016658 6.331363 2.427983 8.438179 8.048941 7.501174 8.275860 9.756396 9.433038 7.390730 10.210447 8.226729 3.668600 4.831770 1.502597 4.250113 2.529489 3.794636 6.055450 0.000000 7.704607 5.911971 1.447372 2.682097 3.564844 5.292276 3.942332 5.337244 5.899717 4.874672 4.802387 6.682537 7.138549 5.970993 7.479516 7.152108 4.316891 5.346645 3.535170 4.366900 3.568410 4.004154 2.374210 3.897103 0.000000 4.885308 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7.621487 6.440664 5.908774 5.696776 9.410244 3.416716 3.403446 3.856639 4.688332 2.147567 2.152697 4.660028 1.082643 5.018258 8.410783 8.009282 10.071932 8.065745 9.847971 8.860152 6.539452 11.278389 8.524049 4.937519 4.902557 4.859938 2.461826 0.000000 5.020815 5.970443 2.331260 3.145552 1.011668 4.773909 5.903207 2.950303 4.451615 3.116721 2.118385 4.239297 5.383412 5.200668 5.298807 6.679716 5.817455 5.917395 6.314374 6.160530 6.656110 6.577877 2.017433 6.840340 3.767503 2.610203 2.959538 2.369036 6.407140 6.273066 0.000000 7.846101 2.356995 7.033078 6.738186 7.069283 2.666166 5.457821 5.786585 3.447673 4.529941 7.032308 6.115146 4.037314 2.142339 5.395681 1.089332 4.120041 3.644609 6.266717 3.642308 6.027655 4.812839 6.801918 7.726205 7.114246 4.601728 7.511924 7.807989 3.753688 6.063476 7.168718 0.000000 7.250597 3.070928 7.649250 7.350074 7.218590 2.989737 6.618382 5.534310 3.102403 4.431903 6.941383 5.571454 3.245161 2.141358 4.613050 1.095197 5.339969 4.497749 7.582443 5.135925 7.509910 6.373991 7.280088 8.973385 8.034790 4.798138 7.528249 7.525622 2.671771 5.118977 7.231430 1.765091 0.000000 6.560685 3.682887 7.192080 6.421767 6.740884 3.302555 6.687250 4.956520 2.711341 3.975319 6.351636 4.935932 2.751788 2.147456 4.016844 1.089778 5.389747 5.020348 7.393746 4.772713 7.022703 5.758576 6.630095 8.847635 7.460955 4.439180 6.708253 7.089988 2.316022 4.532433 6.998163 1.777042 1.768115 0.000000 8.657692 2.078459 5.009462 6.226098 5.793159 2.490457 2.590509 5.998810 4.723046 4.738168 6.546228 7.027795 6.005212 3.758566 7.045389 4.645554 2.151878 1.093211 3.908149 3.353276 4.717897 4.493984 5.585912 4.843337 5.197003 3.992173 7.361049 7.117127 6.367278 8.030130 5.343421 4.422751 4.969496 5.606401 0.000000 9.862119 2.007639 6.378641 7.345115 7.291764 3.213568 2.839298 7.242254 5.543631 5.883127 7.957411 8.145272 6.717612 4.241789 7.935989 4.577847 2.144994 1.093328 4.065961 3.116512 4.692227 4.308115 6.918515 5.134345 6.268070 5.251196 8.681311 8.623422 6.842214 8.850704 6.966063 3.985044 4.852535 5.563867 1.774378 0.000000 8.364333 2.496589 5.449695 5.412731 6.255377 2.866487 3.371344 5.890419 4.265619 4.614891 6.677417 6.699814 5.365808 3.187089 6.497040 3.327909 2.154560 2.761638 3.829674 1.081998 3.391697 2.162193 5.540419 5.330749 5.080646 4.144764 7.045550 7.618726 5.566520 7.392910 6.410735 2.655407 4.246030 3.777494 3.674680 3.304858 0.000000 10.538580 6.092493 5.111922 5.617046 7.039820 6.274731 3.366769 8.050146 7.567568 7.149724 8.033665 9.221852 8.817113 6.962463 9.577300 7.532252 3.810453 5.321030 2.153069 3.389926 1.083198 2.158381 5.809010 2.742407 3.795134 6.275120 8.146836 8.992608 9.342545 10.574548 7.241468 6.958189 8.477555 7.863302 5.770519 5.748745 4.303896 0.000000 9.329117 4.883592 5.453330 5.193745 6.762509 5.043338 3.865958 6.972082 6.032951 5.972756 7.364234 7.897547 7.105162 5.350967 7.972966 5.588369 3.381748 4.688562 3.392533 2.153312 2.153674 1.084191 5.646498 4.679043 4.512722 5.371165 7.437855 8.411044 7.464320 8.873065 7.118489 4.979358 6.602955 5.731886 5.444826 5.183528 2.503737 2.497570 0.000000 11.958044 6.328660 5.860695 7.435737 7.917930 6.792736 2.744049 9.261894 8.698711 8.252557 9.171493 10.562741 10.086415 7.910208 10.943345 8.662384 4.012755 4.997855 2.146240 4.742715 3.240998 4.423072 7.031635 1.094329 4.948767 7.215582 9.626521 9.890017 10.606052 12.006349 7.659693 8.087403 9.329806 9.361211 5.010945 5.075414 5.799091 3.489281 5.333354 0.000000 11.520163 6.904510 5.234822 6.555917 7.426459 7.120463 3.347590 8.939629 8.683640 8.082504 8.686585 10.256706 10.043178 8.094508 10.763060 8.897181 4.464903 5.755335 2.155978 4.780935 2.636279 4.021589 6.345826 1.090965 4.029777 7.053929 8.956646 9.476100 10.654541 11.822786 7.359896 8.380443 9.713716 9.426727 5.841302 6.078282 5.851974 2.393407 4.720606 1.773905 0.000000 10.697419 6.208083 4.322807 6.111941 6.441451 6.302842 2.713010 8.078008 7.925999 7.238523 7.779456 9.439612 9.317315 7.407472 10.000673 8.404874 3.982413 4.975544 2.143968 4.721685 3.254411 4.420185 5.586408 1.093979 3.505047 6.163277 8.220789 8.441215 9.982570 11.081099 6.170885 8.029019 9.116579 9.047568 4.752293 5.395674 5.773325 3.516387 5.334089 1.762661 1.774165 0.000000 7.637388 5.201211 2.089067 2.665312 3.889411 4.668997 3.453150 5.176512 5.359266 4.522543 4.935283 6.458462 6.610678 5.282162 7.089621 6.335587 3.590838 4.733583 3.055458 3.401713 2.808801 3.000411 2.652278 3.802429 1.089161 3.605575 5.097526 5.862616 7.391370 8.129016 4.175652 6.217482 7.272380 6.615211 4.788956 5.646690 4.079119 3.160833 3.466338 4.831962 3.970194 3.689708 0.000000 7.946209 6.905274 2.095237 2.703395 3.951170 6.250962 4.890000 5.817271 6.627841 5.548841 5.109449 7.106823 7.778637 6.817829 7.991428 7.956242 5.281415 6.386549 4.280362 5.168709 4.102011 4.587899 2.700905 4.482519 1.090796 4.703227 5.066959 5.911498 8.670400 8.995242 4.318260 7.931256 8.883684 8.156638 6.280150 7.295467 5.852354 4.055766 4.905360 5.567497 4.361523 4.130572 1.789348 0.000000 8.570388 6.029327 2.025904 3.736181 4.258424 5.587072 3.502156 6.124708 6.534377 5.563857 5.598918 7.502653 7.840744 6.444981 8.266178 7.627609 4.194950 5.224817 3.038083 4.516508 3.426740 4.167793 3.245347 3.062886 1.087287 4.537327 5.889252 6.316009 8.668607 9.331345 4.229425 7.506228 8.453901 8.059580 4.982754 6.045204 5.377149 3.655497 4.848162 4.081301 3.267192 2.504368 1.785611 1.787722 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.5438,-.9033,.1739;1.51,2.8921,-.8306;.7326,-2.817,-.6485;-.5837,-2.6241,1.1966;-1.4625,-2.4965,-.9167;.3782,2.0518,-.8113;4.0171,.2441,-.8159;-2.8557,-.5225,-.2462;-1.803,1.6766,-.0364;-1.7351,.3005,-.2968;-2.7705,-2.0192,-.5023;-4.0778,.0821,.0742;-3.0439,2.2403,.2798;-.5761,2.5135,-.0843;-4.1841,1.4432,.3295;-.5134,3.8036,.681;3.1881,1.1698,-.3142;2.6322,2.1543,-1.3207;4.5911,-.6378,.0224;2.8815,1.2564,1.0435;4.3459,-.6106,1.3977;3.4766,.3463,1.911;-.4528,-2.6369,-.0229;5.4974,-1.6673,-.5913;1.8935,-2.9149,.2105;-.7725,-.1297,-.5352;-3.067,-2.5583,.3992;-3.4814,-2.296,-1.2818;-3.1385,3.3001,.4793;-5.1462,1.8782,.5684;-1.1884,-2.3301,-1.8762;.5109,4.0211,.9812;-.8614,4.6313,.0538;-1.1467,3.7622,1.567;2.3698,1.6388,-2.2484;3.3853,2.9138,-1.5472;2.1982,2.0144,1.403;4.8181,-1.3392,2.0454;3.2623,.3803,2.9732;6.3441,-1.1843,-1.0887;5.8842,-2.3574,.1599;4.9594,-2.2433,-1.3499;1.9842,-2.0172,.8206;1.8254,-3.7993,.8452;2.7419,-2.9987,-.4643; 0.3048437 0.1271180 0.0976411 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= 1163 RedAO= T EigKep= 1.14D-06 NBF= 1163 NBsUse= 1158 1.00D-06 EigRej= 8.40D-07 NBFU= 1158 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= 1294 1294 1294 1294 1294 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.46018670089 -1548.53284005150 -0.072653350603 -1548.53285971372 -0.000019662227 -1548.53321236661 -0.000352652888 -1548.53324807207 -0.000035705461 -1548.53325361477 -0.000005542699 -1548.53325399218 -0.000000377411 -1548.53325402842 -0.000000036234 -1548.53325403345 -0.000000005036 -1548.53325403364 -0.000000000186 -1548.53325403361 0.000000000025 -1548.53325403 11 1.542449132558e+03 -8.271335870209e+03 2.860429569400e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11321150389 LenY= 11319425107 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. 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0.36548 0.36739 0.37550 0.37710 0.37981 0.38220 0.38335 0.38514 0.38889 0.39364 0.39808 0.39966 0.40327 0.40489 0.40770 0.41125 0.41464 0.42159 0.42447 0.43055 0.43239 0.43584 0.44009 0.44346 0.44735 0.45207 0.45603 0.45881 0.46107 0.46686 0.46734 0.46897 0.47315 0.47982 0.48328 0.48729 0.48938 0.49108 0.49586 0.50080 0.50264 0.50728 0.51155 0.51512 0.52047 0.52473 0.52893 0.53226 0.53408 0.53622 0.53853 0.54447 0.55036 0.55583 0.55784 0.56499 0.56565 0.56894 0.57165 0.57813 0.58201 0.58255 0.58418 0.58919 0.59195 0.59390 0.59774 0.59864 0.60156 0.60598 0.60785 0.61500 0.61806 0.62026 0.62197 0.62802 0.63084 0.63477 0.63873 0.64094 0.64251 0.64804 0.64925 0.65578 0.65973 0.66214 0.66427 0.66532 0.66793 0.66888 0.67268 0.67504 0.68117 0.68947 0.69114 0.69727 0.69760 0.70004 0.70183 0.70372 0.70928 0.71397 0.71486 0.71691 0.72163 0.72930 0.73066 0.73579 0.74082 0.74458 0.74605 0.75025 0.75229 0.75441 0.75682 0.76167 0.76722 0.77191 0.77489 0.77874 0.78572 0.78775 0.79308 0.79660 0.79991 0.80361 0.81103 0.81282 0.81966 0.82658 0.82902 0.83294 0.83646 0.84382 0.84919 0.86169 0.86627 0.86943 0.87089 0.87350 0.88322 0.88473 0.89244 0.89384 0.90007 0.90301 0.91001 0.91310 0.91579 0.91832 0.92802 0.93066 0.93410 0.93656 0.93931 0.94234 0.95199 0.95812 0.96763 0.97019 0.97739 0.97817 0.98398 0.98901 0.99242 1.00309 1.00741 1.00864 1.01491 1.02017 1.02499 1.02699 1.03423 1.04161 1.04458 1.05412 1.05672 1.06111 1.06582 1.06745 1.08051 1.08255 1.08637 1.08971 1.09977 1.10437 1.10701 1.10750 1.11815 1.11946 1.12127 1.12642 1.12998 1.13322 1.13503 1.14240 1.14966 1.15652 1.15707 1.16257 1.16387 1.17467 1.17521 1.18014 1.18799 1.18817 1.19141 1.19473 1.19937 1.20128 1.20635 1.20885 1.21070 1.21711 1.22130 1.22305 1.22669 1.23042 1.23984 1.24239 1.24837 1.25157 1.25507 1.25928 1.26627 1.26893 1.27411 1.27727 1.28180 1.28333 1.28619 1.29510 1.29598 1.30052 1.30851 1.30940 1.31043 1.31425 1.31816 1.32034 1.32576 1.32692 1.33216 1.33487 1.34470 1.34500 1.34762 1.35133 1.35320 1.36044 1.36481 1.36701 1.36907 1.37744 1.38345 1.38750 1.38980 1.39402 1.39693 1.39975 1.40263 1.41039 1.41532 1.42267 1.42734 1.43739 1.43963 1.44647 1.44862 1.45087 1.45383 1.45655 1.46384 1.46971 1.47635 1.47897 1.48715 1.48787 1.49156 1.50535 1.50697 1.51084 1.51741 1.51954 1.52993 1.53807 1.53961 1.54098 1.55041 1.55982 1.56152 1.56511 1.56817 1.56887 1.57463 1.58171 1.59100 1.59624 1.60473 1.61369 1.61710 1.62021 1.62611 1.63368 1.64055 1.64162 1.64424 1.64813 1.65995 1.66644 1.66829 1.67465 1.68435 1.68849 1.69382 1.70819 1.71127 1.71890 1.72925 1.73697 1.74719 1.75292 1.75584 1.76678 1.77643 1.78724 1.79416 1.79679 1.80035 1.81135 1.82639 1.83599 1.84634 1.85050 1.85648 1.86407 1.87293 1.88402 1.89123 1.90717 1.91840 1.92548 1.93614 1.94266 1.94974 1.95492 1.95837 1.96670 1.96968 1.97896 1.98693 1.98914 1.99391 1.99620 2.01766 2.02353 2.03048 2.03410 2.04200 2.04720 2.05201 2.05414 2.06345 2.08348 2.09061 2.10294 2.10966 2.11144 2.12145 2.12182 2.12233 2.12755 2.13738 2.15093 2.15248 2.16175 2.16734 2.17719 2.18449 2.18619 2.19388 2.20160 2.21921 2.22754 2.23523 2.24215 2.24676 2.25193 2.26236 2.27358 2.27906 2.28551 2.28666 2.30014 2.31442 2.31714 2.32162 2.33441 2.34502 2.36111 2.36770 2.38482 2.39202 2.40056 2.40365 2.41668 2.43157 2.43642 2.45457 2.47038 2.48692 2.50116 2.50622 2.51234 2.52472 2.53828 2.54116 2.54666 2.57499 2.58397 2.59552 2.59612 2.60598 2.61023 2.61935 2.63231 2.64098 2.67108 2.67598 2.69856 2.70499 2.71443 2.72617 2.74687 2.75479 2.76224 2.77214 2.78624 2.79470 2.79583 2.80808 2.80915 2.81370 2.81784 2.82349 2.82970 2.83424 2.83989 2.84813 2.85125 2.85743 2.86437 2.87160 2.87642 2.88274 2.89266 2.89395 2.89863 2.90584 2.91305 2.92059 2.92526 2.93136 2.93790 2.93886 2.94346 2.94610 2.95224 2.95698 2.95872 2.96659 2.97532 2.98023 2.98772 3.00157 3.00438 3.01205 3.01715 3.01839 3.02366 3.02806 3.04168 3.04868 3.05620 3.06101 3.07080 3.07888 3.08298 3.09135 3.09494 3.10567 3.12061 3.13154 3.14118 3.14408 3.15322 3.15643 3.16850 3.16930 3.18439 3.18638 3.19333 3.19977 3.21241 3.21423 3.22580 3.23447 3.23715 3.24637 3.24879 3.25308 3.25663 3.25695 3.26793 3.27719 3.28085 3.28415 3.29276 3.30021 3.31064 3.31703 3.32294 3.32680 3.33494 3.34025 3.34742 3.35846 3.37010 3.38291 3.38786 3.39316 3.39990 3.40398 3.40771 3.41743 3.42873 3.43240 3.43828 3.44350 3.44928 3.45881 3.46246 3.46819 3.47703 3.48757 3.49395 3.49919 3.50305 3.51302 3.52416 3.53129 3.53845 3.54186 3.55601 3.56377 3.57489 3.57706 3.58681 3.59384 3.60654 3.61060 3.61788 3.62197 3.62863 3.63127 3.64325 3.64471 3.65561 3.66081 3.67027 3.67800 3.68313 3.70002 3.70915 3.71191 3.71946 3.73193 3.74952 3.75425 3.76907 3.77190 3.78424 3.78985 3.79208 3.79864 3.82189 3.83640 3.85027 3.86969 3.87999 3.88069 3.89086 3.89685 3.92941 3.93296 3.93448 3.94857 3.95644 3.96660 3.97042 3.99344 4.00050 4.01016 4.01445 4.02026 4.03473 4.06070 4.06603 4.08202 4.08397 4.09169 4.10776 4.14168 4.15260 4.15775 4.16240 4.16632 4.18138 4.18523 4.19380 4.20030 4.20725 4.21636 4.22519 4.23416 4.23978 4.25486 4.27226 4.28002 4.29052 4.29722 4.29990 4.30289 4.30698 4.31676 4.31782 4.32924 4.33301 4.33632 4.34104 4.35726 4.36281 4.36556 4.36640 4.37686 4.37943 4.38645 4.38944 4.40954 4.41088 4.41436 4.41891 4.42742 4.42905 4.43366 4.44137 4.44994 4.45589 4.45899 4.46860 4.47347 4.48847 4.49070 4.50134 4.51034 4.51176 4.51586 4.53869 4.54096 4.54707 4.55879 4.56649 4.57166 4.58274 4.59724 4.60479 4.61361 4.62393 4.63532 4.64461 4.65749 4.66400 4.66965 4.68682 4.70188 4.71360 4.72124 4.73247 4.74104 4.75656 4.77412 4.79639 4.80578 4.81160 4.81742 4.82710 4.84749 4.85869 4.88880 4.91363 4.95697 4.96426 5.00127 5.01301 5.01534 5.03306 5.05872 5.10005 5.11419 5.12969 5.14646 5.17239 5.17899 5.20558 5.20793 5.21515 5.24849 5.26243 5.26711 5.26853 5.28883 5.29900 5.34627 5.35831 5.39357 5.40603 5.40940 5.44314 5.45716 5.46339 5.48503 5.48951 5.52281 5.54539 5.58864 5.59703 5.61260 5.66382 5.66426 5.68187 5.70989 5.72486 5.75555 5.77798 5.79157 5.81163 5.82277 5.82490 5.83139 5.83377 5.84010 5.86127 5.86354 5.87857 5.88884 5.89161 5.91561 5.94023 5.95434 5.95891 6.00009 6.00291 6.01542 6.04520 6.10246 6.12834 6.15278 6.17167 6.18716 6.29225 6.31853 6.32931 6.41169 6.50797 6.56824 6.72425 6.84183 6.94904 7.01484 7.09009 7.10781 7.11878 7.14954 7.16152 7.16334 7.17282 7.17896 7.19418 7.20225 7.22378 7.24268 7.25563 7.28832 7.30209 7.31213 7.32371 7.32530 7.33411 7.34769 7.35075 7.36498 7.36924 7.38422 7.39145 7.41485 7.41990 7.42088 7.42755 7.43731 7.45367 7.45612 7.47287 7.48281 7.49728 7.51265 7.52381 7.57383 7.58334 7.59139 7.60366 7.61137 7.62747 7.64165 7.66171 7.68531 7.70442 7.73786 7.78268 7.79069 7.80155 7.82882 7.85659 7.87147 7.87980 7.90130 7.92514 7.93848 7.94574 7.96746 7.97265 7.97792 8.01094 8.01521 8.04964 8.07599 8.08427 8.09136 8.12891 8.15964 8.17233 8.20788 8.21851 8.23602 8.23808 8.27257 8.27550 8.30713 8.34747 8.36321 8.37905 8.39390 8.45984 8.49008 8.50225 8.57606 8.66495 8.66869 8.78116 8.84593 9.36813 10.06021 10.33332 10.40036 10.41053 10.48883 10.51924 10.64534 10.65463 10.73209 10.80898 11.08035 11.18728 11.20797 11.23449 11.35908 11.52704 14.39420 14.41899 14.44586 14.44820 14.47351 14.49473 14.54855 14.55215 14.67789 14.78586 14.88060 14.98035 15.08978 15.13674 15.19805 24.05948 24.18188 24.31207 24.42189 24.43287 24.45940 24.46681 24.93706 24.94898 24.96179 25.09657 25.18261 25.20614 25.35219 25.40531 25.41409 25.70522 25.77235 26.10509 27.03458 28.34346 36.15666 36.26779 36.31789 50.22006 50.27035 50.47168 216.07535 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.357851 -0.438167 -0.636176 -0.815947 -0.910113 -0.585461 -1.061962 0.355819 0.311780 -0.431324 -0.044527 0.382997 -0.332023 0.266967 -0.371777 -0.189601 0.157326 0.389472 0.549778 0.171463 -0.315456 -0.436792 1.167446 -0.276714 -0.178272 0.203056 0.202198 0.192814 0.167307 0.163702 0.277874 0.175784 0.184739 0.182035 0.164705 0.167385 0.173673 0.143561 0.157840 0.164646 0.140474 0.168733 0.241722 0.167796 0.189069 -0.00000 1.2816 2.1028 0.3087 2.4818 -145.3229 -142.4564 -154.2107 -17.0427 12.8137 12.7760 2.0071 4.8736 -6.8807 -17.0427 12.8137 12.7760 60.2064 27.7986 -3.1856 -6.8473 -25.1161 27.5909 8.2039 -1.2488 -3.5644 -29.5047 -9777.6936 -3701.3489 -748.7058 -307.5367 79.0598 -123.0216 62.0704 68.5753 33.5203 -2032.6371 -1758.9203 -783.0460 -0.7934 2.0980 20.4982 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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)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENTE APULGAR 2022-05-13T00:00:00.000 0 Single Point pyribencarb CONF72 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.533254 RMSD=5.889e-09 Dipole=0.5436803,-0.8018951,-0.1216086 Quadrupole=-0.5881968,5.3910871,-4.8028903,12.5427916,-10.491162,8.2866959 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.5523399862 0.606981226 0.0174491829 0 1.727758545 -2.7817353528 0.8463314942 0 0.6364169052 2.8717761563 0.5671183283 0 -0.7320101333 2.5648316903 -1.2238339708 0 -1.5272537794 2.4411574021 0.922561831 0 0.5521583511 -2.0037568634 0.8499581949 0 4.0856636509 -0.0049575581 0.6815110122 0 -2.8343280292 0.3802265083 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