Gaussian 16 GINC-ESTREMERA APULGAR Optimization pyribencarb CONF78 gas 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 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:-5.3587,.6433,.5403;1.6477,-2.9293,-.7481;.6981,3.0358,-.3713;-.5757,2.8285,1.4762;-1.3677,2.2832,-.5877;.5312,-2.1576,-.6359;3.819,-.115,-1.2833;-2.7178,.2983,.041;-1.6569,-1.89,.1082;-1.6007,-.508,-.0803;-2.6445,1.7973,-.1529;-3.9279,-.3166,.3603;-2.8818,-2.4665,.425;-.4384,-2.7158,-.0288;-4.0172,-1.6827,.5482;-.4296,-4.1043,.5354;3.2321,-1.0764,-.5871;2.6509,-2.1963,-1.4114;4.4034,.8929,-.6443;3.1909,-1.0814,.8024;4.4181,.9677,.7441;3.7974,-.0342,1.472;-.4259,2.7216,.2862;5.0243,1.9579,-1.4963;1.7746,3.4976,.4266;-.6468,-.0595,-.3205;-3.4005,2.1045,-.8791;-2.9033,2.2969,.7815;-2.9725,-3.5343,.5718;-4.9693,-2.1335,.7914;-1.1095,2.1763,-1.5537;.5729,-4.5163,.5976;-.8698,-4.1146,1.5321;-1.022,-4.776,-.0896;3.4324,-2.9251,-1.6413;2.2859,-1.7909,-2.3586;2.7022,-1.8786,1.3439;4.9024,1.7973,1.2424;3.7877,.0015,2.5537;5.6976,1.5193,-2.232;4.2557,2.4977,-2.052;5.5842,2.6796,-.9034;2.599,3.6749,-.26;1.5277,4.4257,.9433;2.0789,2.7535,1.1623; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3658801/Gau-7750.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3658801/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/gas/CONF78 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyribencarb CONF78 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 1.7323 1.3618 1.4085 1.3395 1.4173 1.2042 1.4337 1.3575 1.0056 1.2729 1.3242 1.3288 1.383 1.5133 1.3944 1.3959 1.3903 1.4783 1.0811 1.0923 1.0907 1.3818 1.3853 1.0817 1.4988 1.0811 1.0856 1.0896 1.0922 1.507 1.3902 1.093 1.0931 1.3905 1.4985 1.3831 1.0805 1.3853 1.0821 1.0823 1.0895 1.0913 1.089 1.0874 1.0906 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 45 109.1364 115.9403 122.1477 118.9445 118.3319 114.5386 119.5238 121.8158 117.6446 120.5381 118.4774 120.4822 121.0404 122.1939 119.3608 118.4431 114.6857 108.6283 108.4112 109.2866 109.4226 106.0514 119.7511 118.703 121.5443 120.5148 120.9411 118.5418 115.287 125.541 119.1719 119.6241 119.9855 120.3903 112.2473 110.5354 110.5543 108.4859 107.4689 107.3708 115.0157 122.7686 122.1817 113.818 105.1448 111.2978 109.5634 109.0995 107.6813 121.7135 116.6056 121.672 117.9186 121.1308 120.9505 118.7511 120.3839 120.8644 119.3224 120.3243 120.3533 124.6551 109.9946 125.346 110.7296 110.4433 111.9917 106.8866 108.4636 108.1486 105.8776 111.8444 111.695 109.3898 109.0235 108.9263 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -178.9012 70.9294 -169.1586 -52.8485 1.3384 -179.3851 178.4485 -62.481 59.9014 -93.6338 143.781 28.9632 77.5147 -45.0704 -159.8883 175.9931 -4.7365 4.7926 -175.937 179.7119 -0.3421 -177.6365 0.2864 0.0704 -178.8585 179.4381 -0.0253 -0.132 -179.5954 5.4761 127.705 -116.5731 -174.9661 -52.7371 62.9848 179.4265 -0.1077 -0.1493 -179.6836 0.1553 179.6235 -179.9058 -0.4377 0.0606 179.5102 -179.8779 -0.4284 -16.8147 163.2357 163.1226 -16.8271 -179.2204 0.6939 0.3186 -179.7671 -0.2921 179.7939 -179.7547 0.3313 14.3133 135.5816 -105.6711 -165.7427 -44.4744 74.2729 -158.3258 84.2906 -33.3653 23.7378 -93.6458 148.6984 -0.263 179.8395 177.513 -2.3845 -0.4339 179.8542 178.4408 -1.2711 -51.8283 66.3706 -173.0291 129.2423 -112.5588 8.0415 -0.1125 179.9342 179.7853 -0.1681 0.4427 -179.604 -179.8469 0.1064 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2317.9445676200 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= 1.59D-06 NBF= 678 NBsUse= 674 1.00D-06 EigRej= 9.77D-07 NBFU= 674 Berny optimization. local minimum Step number 28 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00079 0.00238 0.00324 0.00734 0.00943 0.01078 0.01372 0.01552 0.01618 0.01650 0.01783 0.01844 0.01881 0.02080 0.02197 0.02235 0.02244 0.02249 0.02250 0.02268 0.02283 0.02291 0.02299 0.02301 0.02315 0.02430 0.02609 0.02723 0.04498 0.05105 0.06567 0.06619 0.07115 0.07209 0.07331 0.07430 0.07448 0.08307 0.10316 0.10477 0.10686 0.11373 0.12127 0.13768 0.14719 0.15274 0.15794 0.15854 0.15964 0.15974 0.15990 0.15998 0.16005 0.16006 0.16011 0.16020 0.16033 0.16080 0.16146 0.16322 0.16400 0.22076 0.22230 0.22929 0.23377 0.23500 0.23656 0.23824 0.24243 0.24769 0.24852 0.24949 0.25026 0.25043 0.25303 0.25469 0.26022 0.26369 0.28404 0.30430 0.31320 0.32402 0.32490 0.32775 0.34407 0.34459 0.34532 0.34576 0.34628 0.34655 0.34716 0.34744 0.34827 0.34858 0.34938 0.35057 0.35211 0.35656 0.35706 0.35740 0.35828 0.35840 0.36020 0.36757 0.37070 0.40428 0.41374 0.42657 0.43159 0.43835 0.44564 0.45371 0.46064 0.46645 0.46698 0.47232 0.47728 0.48140 0.48521 0.50274 0.51331 0.53241 0.57026 0.58569 0.61363 0.81062 1.01070 4.34942 -2.43538133e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 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 3.33376 2.63906 2.69630 2.56205 2.71978 2.29066 2.73915 2.58542 1.90670 2.42717 2.52553 2.53308 2.62389 2.87916 2.64862 2.65026 2.64355 2.80878 2.04098 2.06333 2.06412 2.62407 2.63203 2.04539 2.84517 2.04559 2.05356 2.06565 2.06809 2.86447 2.63679 2.06492 2.06634 2.64274 2.84633 2.62806 2.04223 2.62950 2.04758 2.04884 2.06634 2.06627 2.06268 2.05535 2.06242 2.05892 1.90212 2.01110 2.11124 2.06640 2.02607 1.98961 2.07861 2.11819 2.04807 2.11656 2.06444 2.09610 2.12236 2.14002 2.08632 2.05677 2.00181 1.89070 1.88392 1.91580 1.90251 1.86405 2.09395 2.06618 2.12302 2.10127 2.11232 2.06960 2.01420 2.17666 2.09224 2.08948 2.08908 2.10462 1.93842 1.92568 1.92256 1.90671 1.89293 1.87615 1.99558 2.14602 2.14145 1.99426 1.83090 1.92274 1.90834 1.91143 1.89243 2.12481 2.03148 2.12688 2.06000 2.10179 2.12137 2.07576 2.09819 2.10920 2.08114 2.10055 2.10147 2.17510 1.91993 2.18816 1.92272 1.92321 1.95238 1.86771 1.89664 1.89894 1.83920 1.93074 1.92707 1.93268 1.92379 1.90967 -3.06944 1.32070 -2.87288 -0.83955 0.06971 -3.07401 3.08400 -1.10960 1.00692 -1.40677 2.72985 0.71750 1.30084 -0.84573 -2.85808 2.90147 -0.24226 0.18436 -2.95938 3.11235 -0.01451 -3.11600 0.00827 -0.00577 -3.14109 3.11021 -0.01763 -0.00284 -3.13068 0.19013 2.32314 -1.92398 -2.98113 -0.84812 1.18795 3.12418 -0.00827 0.01110 -3.12134 0.00968 3.13774 -3.10647 0.02159 -0.00563 3.13607 3.11011 -0.03137 -0.16453 2.96310 3.00337 -0.15218 -3.12037 0.01513 0.01221 -3.13547 -0.00497 -3.14042 3.13652 0.00107 0.11120 2.22819 -1.98636 -3.01505 -0.89807 1.17057 -3.07687 1.16072 -0.91057 0.08200 -1.96360 2.24831 -0.00387 3.13133 3.11896 -0.02903 -0.00093 -3.13367 3.13405 0.00131 -1.06609 0.99074 3.10554 2.08178 -2.14457 -0.02977 -0.00300 3.13055 -3.13812 -0.00456 0.00527 -3.12829 3.13795 0.00440 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 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0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00004 0.00003 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00003 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00017 0.00003 0.00004 0.00007 -0.00037 -0.00037 0.00040 0.00041 0.00042 -0.00012 -0.00013 -0.00015 -0.00022 -0.00024 -0.00026 -0.00013 -0.00013 -0.00005 -0.00004 0.00004 0.00002 -0.00004 -0.00003 0.00000 0.00007 -0.00002 -0.00002 -0.00001 -0.00001 -0.00009 -0.00007 -0.00006 -0.00010 -0.00008 -0.00007 0.00002 0.00002 0.00003 0.00003 -0.00001 -0.00000 0.00003 0.00003 0.00001 -0.00000 -0.00003 -0.00004 -0.00012 -0.00011 -0.00008 -0.00007 -0.00002 -0.00000 -0.00002 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00005 -0.00004 -0.00005 -0.00006 -0.00005 -0.00007 -0.00007 -0.00008 -0.00009 -0.00008 -0.00009 -0.00010 0.00004 0.00007 0.00005 0.00007 0.00002 0.00003 -0.00005 -0.00004 0.00075 0.00074 0.00072 0.00082 0.00081 0.00079 -0.00002 -0.00001 -0.00004 -0.00003 -0.00001 -0.00002 -0.00002 -0.00003 3.33373 2.63906 2.69626 2.56202 2.71976 2.29067 2.73912 2.58541 1.90670 2.42717 2.52552 2.53309 2.62388 2.87916 2.64860 2.65025 2.64354 2.80874 2.04098 2.06333 2.06412 2.62407 2.63201 2.04539 2.84517 2.04559 2.05355 2.06565 2.06809 2.86448 2.63678 2.06491 2.06635 2.64272 2.84632 2.62805 2.04222 2.62949 2.04758 2.04884 2.06633 2.06628 2.06268 2.05535 2.06242 2.05892 1.90206 2.01110 2.11122 2.06643 2.02602 1.98960 2.07858 2.11820 2.04808 2.11655 2.06445 2.09610 2.12234 2.14000 2.08632 2.05679 2.00180 1.89072 1.88390 1.91581 1.90249 1.86407 2.09394 2.06619 2.12302 2.10126 2.11231 2.06961 2.01416 2.17669 2.09225 2.08947 2.08907 2.10463 1.93841 1.92567 1.92256 1.90673 1.89294 1.87614 1.99558 2.14604 2.14143 1.99423 1.83091 1.92275 1.90835 1.91141 1.89245 2.12482 2.03146 2.12688 2.06000 2.10180 2.12137 2.07577 2.09818 2.10920 2.08113 2.10056 2.10147 2.17510 1.91991 2.18817 1.92271 1.92320 1.95237 1.86771 1.89667 1.89893 1.83919 1.93074 1.92708 1.93269 1.92378 1.90967 -3.06927 1.32073 -2.87284 -0.83948 0.06933 -3.07438 3.08440 -1.10919 1.00734 -1.40689 2.72972 0.71735 1.30062 -0.84597 -2.85833 2.90134 -0.24239 0.18431 -2.95942 3.11239 -0.01449 -3.11604 0.00823 -0.00576 -3.14102 3.11019 -0.01765 -0.00284 -3.13069 0.19004 2.32307 -1.92403 -2.98123 -0.84820 1.18788 3.12420 -0.00825 0.01113 -3.12131 0.00968 3.13774 -3.10644 0.02163 -0.00562 3.13607 3.11009 -0.03141 -0.16465 2.96300 3.00328 -0.15225 -3.12039 0.01513 0.01220 -3.13547 -0.00497 -3.14044 3.13653 0.00106 0.11116 2.22815 -1.98641 -3.01511 -0.89812 1.17050 -3.07695 1.16063 -0.91066 0.08192 -1.96369 2.24821 -0.00382 3.13139 3.11901 -0.02895 -0.00091 -3.13364 3.13400 0.00127 -1.06534 0.99149 3.10626 2.08259 -2.14376 -0.02898 -0.00302 3.13055 -3.13817 -0.00459 0.00526 -3.12831 3.13794 0.00437 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.001141 0.000312 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.217591e-08 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 1.7641 1.3965 1.4268 1.3558 1.4392 1.2122 1.4495 1.3681 1.009 1.2844 1.3365 1.3405 1.3885 1.5236 1.4016 1.4025 1.3989 1.4863 1.08 1.0919 1.0923 1.3886 1.3928 1.0824 1.5056 1.0825 1.0867 1.0931 1.0944 1.5158 1.3953 1.0927 1.0935 1.3985 1.5062 1.3907 1.0807 1.3915 1.0835 1.0842 1.0935 1.0934 1.0915 1.0876 1.0914 1.0895 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 45 108.9833 115.2275 120.9649 118.3959 116.085 113.9965 119.0954 121.3635 117.3456 121.2702 118.2837 120.0975 121.6021 122.6141 119.5372 117.8442 114.695 108.3291 107.9404 109.7674 109.0057 106.8024 119.9745 118.3833 121.6403 120.3937 121.0271 118.5793 115.405 124.7132 119.8764 119.7181 119.6954 120.5856 111.0632 110.3335 110.1545 109.2466 108.4569 107.4955 114.3384 122.9577 122.6961 114.2625 104.9028 110.1648 109.3396 109.517 108.4285 121.7429 116.395 121.8611 118.0296 120.424 121.5454 118.9323 120.2172 120.8485 119.2403 120.3529 120.4053 124.6241 110.0037 125.3721 110.1636 110.1918 111.8631 107.012 108.6697 108.8011 105.3784 110.623 110.4127 110.7344 110.2253 109.416 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -175.8659 75.6704 -164.6039 -48.1027 3.9938 -176.1278 176.7002 -63.5753 57.6922 -80.6021 156.4088 41.1097 74.5324 -48.4566 -163.7557 166.2421 -13.8807 10.5629 -169.5598 178.3247 -0.8316 -178.5334 0.4736 -0.3304 -179.9712 178.2017 -1.0103 -0.1626 -179.3746 10.8936 133.1061 -110.2357 -170.8062 -48.5937 68.0645 179.0021 -0.4736 0.6361 -178.8396 0.5548 179.7794 -177.9874 1.2373 -0.3227 179.6834 178.1964 -1.7975 -9.4269 169.7733 172.0804 -8.7194 -178.7841 0.8672 0.6997 -179.6491 -0.2848 -179.9329 179.7093 0.0612 6.3716 127.6656 -113.81 -172.7496 -51.4555 67.0689 -176.2918 66.5042 -52.1715 4.6983 -112.5057 128.8185 -0.2215 179.4119 178.7034 -1.6632 -0.0532 -179.5461 179.5679 0.0751 -61.0827 56.7655 177.9345 119.277 -122.8749 -1.7058 -0.1721 179.3676 -179.8011 -0.2615 0.3018 -179.2376 179.7914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0473143607 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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7.263406 6.850443 2.410123 4.694066 7.109596 1.777324 0.000000 6.972034 3.403347 7.575120 7.380484 7.045860 3.143172 7.009358 5.321150 2.926639 4.270384 6.742853 5.315401 2.985098 2.144752 4.332221 1.094388 5.752476 4.803352 8.028461 5.635734 8.020391 6.908390 7.223108 9.396517 8.042511 4.692484 7.321238 7.323669 2.404940 4.824680 7.031099 1.769637 1.764031 0.000000 9.828138 2.007925 6.056870 6.984176 7.130848 3.197277 2.728033 7.177537 5.530484 5.822692 7.838498 8.122201 6.741491 4.239064 7.946174 4.606645 2.142134 1.092707 3.980982 3.208280 4.685736 4.371857 6.634617 4.987295 5.784717 5.145392 8.630950 8.426181 6.906861 8.881697 6.897081 3.918609 5.417750 5.197211 0.000000 8.590782 2.075361 4.563172 5.768312 5.566008 2.466952 2.630545 5.890392 4.667095 4.627088 6.382323 6.967430 5.990701 3.711317 7.019481 4.607004 2.144954 1.093462 3.923176 3.301627 4.699756 4.446470 5.203814 4.877740 4.573884 3.820426 7.099223 7.063625 6.393597 8.026299 5.222830 4.307599 5.469672 5.135668 1.773441 0.000000 8.004043 2.513940 5.154014 4.885674 5.901255 2.685040 3.367911 5.560190 4.126444 4.357542 6.267978 6.396824 5.231498 3.215777 6.272162 3.710806 2.154546 2.782896 3.827309 1.080699 3.392103 2.162079 5.129192 5.331578 4.756868 3.879815 7.286923 6.460490 5.521075 7.181134 6.179081 3.441292 3.855064 4.767934 3.459298 3.600091 0.000000 10.594429 6.117798 5.419102 5.528367 7.220679 6.322887 3.365721 8.184399 7.782399 7.345649 8.108377 9.336468 8.998432 7.213734 9.711107 7.983006 3.809233 5.320934 2.157554 3.390222 1.083535 2.157880 5.920522 2.760264 4.078103 6.501155 9.117314 8.022880 9.537379 10.691467 7.552967 7.663015 8.123217 9.007247 5.740169 5.752788 4.303481 0.000000 9.045925 4.909212 5.424063 4.797784 6.579241 4.972049 3.862106 6.787470 6.062304 5.902770 7.073767 7.709657 7.099736 5.517363 7.860473 6.086747 3.380409 4.700847 3.392428 2.152541 2.153778 1.084202 5.423916 4.688464 4.505997 5.324462 8.157483 6.934078 7.522352 8.750352 7.067328 5.869395 5.997075 7.168261 5.281207 5.382099 2.504023 2.495810 0.000000 12.270373 6.286983 6.253524 7.477643 8.343298 6.884967 2.729289 9.586655 8.938060 8.557645 9.521544 10.861785 10.306798 8.086058 11.193021 8.849658 3.992965 4.960175 2.144708 4.730116 3.244722 4.418821 7.298003 1.093459 5.109996 7.547041 10.369471 9.796046 10.792578 12.243038 8.243171 8.312325 9.377600 9.675012 4.898755 5.078202 5.783311 3.504275 5.332487 0.000000 11.194755 6.244489 4.822670 6.289499 7.005786 6.501225 2.700420 8.571289 8.326416 7.701746 8.288529 9.918942 9.714380 7.723791 10.435901 8.740371 3.972147 4.937232 2.145037 4.724689 3.265149 4.429473 5.982628 1.093425 3.709335 6.639019 9.065815 8.567406 10.347921 11.510819 6.876028 8.401050 9.283263 9.535544 5.203476 4.762072 5.774906 3.537453 5.346546 1.758078 0.000000 11.876004 6.929551 5.752078 6.690994 7.901214 7.261134 3.345453 9.323667 9.021271 8.464717 9.071916 10.617783 10.361642 8.386295 11.093250 9.272191 4.467058 5.741387 2.164388 4.795093 2.656845 4.041909 6.699338 1.091524 4.400045 7.461075 9.951413 9.166394 10.950822 12.139895 7.970847 8.875692 9.652044 10.184611 5.960997 5.866806 5.865904 2.424513 4.744948 1.775164 1.776596 0.000000 8.596809 5.689737 2.021051 3.732223 4.249515 5.305775 3.389425 6.121143 6.499491 5.536920 5.586158 7.511917 7.821309 6.370405 8.263404 7.690057 3.952341 4.773741 3.247805 4.390482 3.737509 4.284827 3.238454 3.473086 1.087645 4.490785 6.317375 5.848109 8.648959 9.334566 4.204944 7.710747 8.156733 8.432862 5.555428 4.350597 5.172920 4.158000 5.014587 4.413739 2.857833 3.874906 0.000000 8.029463 6.534358 2.090226 2.691664 3.946032 5.939566 4.570245 5.846445 6.635950 5.547132 5.104721 7.168856 7.819990 6.775027 8.053617 8.100825 4.871219 5.883422 4.117836 4.797628 3.991719 4.357183 2.683235 4.488041 1.091385 4.656978 5.897814 5.032216 8.716779 9.071808 4.295185 8.258962 8.350310 8.915157 6.771215 5.642039 5.439732 4.110221 4.725163 5.556435 4.129662 4.517833 1.792932 0.000000 7.692916 4.807774 2.086229 2.657251 3.876540 4.329538 3.134382 5.193420 5.362274 4.516294 4.917426 6.503222 6.642261 5.237559 7.135455 6.485069 3.163870 4.200560 2.969173 3.072676 2.855366 2.907335 2.637100 3.859415 1.089534 3.555235 5.856229 5.024386 7.428840 8.185927 4.160232 6.550832 6.781182 7.344012 5.115691 4.115475 3.718439 3.394700 3.469743 4.824301 3.733136 4.187847 1.785893 1.780106 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:5.5338,-1.0489,.3928;-1.4511,2.7993,-.7653;-.7538,-2.6812,-.9797;.3308,-2.61,1.0187;1.4684,-2.4795,-.9688;-.3295,1.9694,-.7042;-4.1548,.34,-.6381;2.8912,-.5732,-.1884;1.9171,1.6713,-.1035;1.8119,.29,-.3222;2.7358,-2.0749,-.3934;4.1226,-.0125,.1775;3.1654,2.193,.2521;.715,2.5379,-.2191;4.2673,1.3522,.3895;.7773,3.9714,.2372;-3.1602,1.1097,-.186;-2.5667,2.0386,-1.2265;-4.7687,-.4967,.2103;-2.7177,1.0789,1.1369;-4.3914,-.5901,1.5537;-3.3499,.2077,2.0174;.3469,-2.5912,-.1932;-5.8802,-1.3358,-.3636;-2.0091,-2.7157,-.2765;.8441,-.1056,-.5929;3.5379,-2.445,-1.0351;2.8441,-2.5785,.5697;3.298,3.253,.4263;5.2344,1.7524,.6657;1.3133,-2.3144,-1.952;-.2057,4.4337,.2074;1.1721,4.0293,1.2548;1.4492,4.5441,-.4095;-3.3134,2.7821,-1.5159;-2.2896,1.4633,-2.1142;-1.9029,1.713,1.4564;-4.9,-1.2804,2.2162;-3.0297,.1457,3.0514;-6.6785,-.6937,-.7456;-5.5113,-1.9244,-1.208;-6.3029,-2.014,.38;-2.7731,-2.7274,-1.0505;-2.0763,-3.6094,.3463;-2.1192,-1.8298,.3481; 0.3142969 0.1235518 0.0964918 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= 1.56D-06 NBF= 678 NBsUse= 674 1.00D-06 EigRej= 9.24D-07 NBFU= 674 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= 693 693 693 693 693 MxSgAt= 45 MxSgA2= 45. 1 -6.04686820e-01 5.86469996e-01 -6.57215587e-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 -0.012678307 0.007511550 0.001721042 0.008745291 -0.017427962 0.002697553 0.006307748 0.000429192 -0.011456306 -0.001423817 0.001004371 0.015816183 -0.000686462 0.001404934 -0.004913347 -0.005656466 0.014447985 -0.004778924 -0.000160606 -0.000413368 -0.011852955 0.001147879 0.001424495 -0.000637405 0.002408108 -0.001132710 -0.000876226 0.004527444 0.003206355 -0.000742282 -0.006242851 0.000691457 0.000665293 0.003731685 -0.003191738 -0.000331569 -0.002091705 -0.005843880 0.001341879 -0.008833226 -0.003014650 0.005635396 -0.003833513 -0.003421096 0.001211422 0.001999533 -0.004533242 0.001632000 -0.002386445 -0.004875001 0.001822704 0.008173328 0.002524686 -0.007663273 0.003854127 0.006439940 0.000951470 -0.002101618 -0.003381269 0.003484267 0.001881381 0.003603535 0.003221420 0.000166533 0.000437541 0.005702277 -0.005787897 -0.002258687 -0.005059398 0.002176911 0.003199816 -0.001554521 0.011407084 0.004258681 0.004930816 0.000091599 0.000175096 0.000240490 -0.000826271 0.000085838 -0.000740571 0.000642037 0.000391170 0.001232637 -0.000073043 -0.000545287 0.000111342 -0.001193304 0.000033683 0.000255438 0.002461071 0.000274005 -0.001399662 0.002282067 0.001078852 -0.001149823 -0.001161632 0.000429690 0.001535001 -0.001227964 -0.000766005 -0.001354127 0.000391420 -0.001064572 0.000527869 -0.001435498 0.000165040 0.000323936 -0.001267163 -0.001345399 -0.000999404 0.000426484 0.000980512 0.000461952 -0.000008914 0.000055517 0.001630869 0.000976820 -0.001514971 -0.001371567 -0.002011505 0.000466251 -0.001033123 0.000899144 0.001276926 0.001476604 0.000355977 -0.000175146 -0.001502684 -0.002421515 0.000629884 0.000363145 -0.001543951 -0.001722018 0.000424163 0.017427962 0.004232459 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1548.43195163904 -1548.43195243903 -0.000000799991 -1548.43195244199 -0.000000002959 -1548.43195244813 -0.000000006138 -1548.43195244883 -0.000000000707 -1548.43195244892 -0.000000000090 -1548.43195244888 0.000000000038 -1548.43195244882 0.000000000066 -1548.43195245 8 1.542870842055e+03 -8.268301889198e+03 2.858164810105e+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) PT120636.600S 2022-05-13T17:46:11.000 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 0.436822 0.209444 -0.093086 -0.290886 -0.373604 -0.271177 0.085788 0.343869 0.442964 -0.290471 -0.683925 0.258641 -0.700703 0.157926 -0.466055 -0.698495 -0.376439 -0.019424 -0.013813 0.160398 -0.062891 -0.499588 -0.055407 -0.343698 -0.166436 0.172865 0.178483 0.217654 0.131741 0.141653 0.278293 0.175120 0.168318 0.167294 0.175839 0.178535 0.131632 0.122313 0.129145 0.159939 0.167799 0.135569 0.151654 0.157052 0.169349 -0.00000 -101.56094 -19.17707 -19.16422 -19.09855 -14.36700 -14.34487 -14.31262 -10.31950 -10.24666 -10.23088 -10.23045 -10.22402 -10.22327 -10.22172 -10.21951 -10.20503 -10.20264 -10.19708 -10.19611 -10.19458 -10.18685 -10.18493 -10.18376 -10.18317 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0.59627 0.60090 0.60408 0.60925 0.61594 0.61891 0.62597 0.62798 0.63212 0.63519 0.64208 0.64405 0.64625 0.65099 0.65785 0.66762 0.67013 0.67260 0.67375 0.68035 0.68635 0.68920 0.69196 0.69311 0.69959 0.70395 0.70958 0.71374 0.72082 0.72247 0.72594 0.73133 0.73763 0.74569 0.75066 0.75470 0.75789 0.76380 0.76793 0.77860 0.78664 0.79271 0.80064 0.80905 0.81851 0.82651 0.83862 0.84346 0.84538 0.85031 0.85660 0.86543 0.86692 0.87597 0.87893 0.88462 0.88973 0.89531 0.89787 0.90012 0.91225 0.91438 0.91629 0.92624 0.93532 0.94100 0.94620 0.95156 0.95540 0.96211 0.96390 0.97615 0.98355 0.98770 0.99115 1.00322 1.00628 1.01554 1.02071 1.03317 1.03423 1.04532 1.05112 1.05887 1.06736 1.07663 1.08318 1.09728 1.10589 1.11382 1.12174 1.12538 1.13599 1.14336 1.16004 1.16469 1.18001 1.18594 1.18922 1.20234 1.21653 1.22350 1.23482 1.23966 1.26071 1.26565 1.27926 1.28372 1.28582 1.29853 1.30945 1.31754 1.33008 1.34422 1.34855 1.35537 1.36925 1.37683 1.39035 1.39618 1.40395 1.41712 1.41775 1.42272 1.43291 1.44691 1.45426 1.45998 1.46576 1.47347 1.47769 1.49887 1.50500 1.51432 1.52389 1.52790 1.54480 1.54840 1.55702 1.55755 1.56205 1.56671 1.57186 1.57652 1.58016 1.58574 1.58979 1.59807 1.60553 1.61242 1.61935 1.62395 1.63028 1.64351 1.65074 1.65776 1.66046 1.68573 1.69128 1.69831 1.70850 1.71017 1.71641 1.72157 1.72521 1.73546 1.74460 1.74647 1.75229 1.76896 1.77274 1.77864 1.78227 1.79083 1.80478 1.82307 1.83033 1.83577 1.84261 1.84720 1.85837 1.86707 1.87288 1.87752 1.89145 1.89600 1.90030 1.90873 1.90975 1.91596 1.92312 1.93401 1.94990 1.95482 1.96183 1.97858 1.98709 1.99565 2.00473 2.02526 2.02752 2.03884 2.05121 2.05793 2.06639 2.07535 2.08706 2.10484 2.10973 2.12608 2.12958 2.14350 2.15225 2.16064 2.16594 2.17224 2.18415 2.19048 2.20597 2.21301 2.22252 2.23863 2.24491 2.25959 2.26504 2.26897 2.29638 2.30033 2.32750 2.33480 2.34692 2.38807 2.39410 2.40305 2.41105 2.42618 2.44747 2.45859 2.46904 2.47110 2.47724 2.48232 2.48730 2.50576 2.51027 2.52623 2.53142 2.53797 2.54399 2.54923 2.55222 2.55414 2.56727 2.57063 2.58915 2.59135 2.59888 2.60495 2.61599 2.61928 2.63302 2.63850 2.65563 2.65941 2.66512 2.68164 2.69390 2.70237 2.70683 2.71795 2.73216 2.74312 2.74596 2.75403 2.76311 2.76648 2.76971 2.78791 2.79264 2.80486 2.81354 2.82273 2.82596 2.83566 2.84319 2.85437 2.86332 2.87310 2.88777 2.89289 2.90243 2.91546 2.92008 2.93072 2.93769 2.94631 2.95723 2.96976 2.99453 3.00211 3.00839 3.02647 3.03383 3.04859 3.05179 3.05681 3.06750 3.07270 3.08626 3.10467 3.10943 3.13856 3.16033 3.16457 3.17447 3.20089 3.21438 3.23264 3.24987 3.25982 3.30334 3.33396 3.35669 3.37517 3.38987 3.40395 3.43046 3.44010 3.44195 3.48242 3.51261 3.55234 3.56770 3.58458 3.61131 3.63270 3.65303 3.69995 3.78150 3.78968 3.80136 3.81771 3.82581 3.83058 3.83855 3.84252 3.85763 3.90221 3.90886 3.93690 3.98142 3.98613 3.99424 4.00319 4.03864 4.06249 4.07385 4.09778 4.14221 4.19702 4.21778 4.26714 4.28860 4.35600 4.46260 4.48454 4.51290 4.75409 4.82207 4.84797 4.95429 5.06988 5.10537 5.13714 5.23749 5.26309 5.42891 5.51918 5.71931 5.77866 5.88232 9.79648 23.54331 23.70976 23.84849 23.86936 23.88403 23.88976 23.90716 23.91381 23.93494 23.95087 23.96603 23.97585 24.01119 24.03179 24.07666 24.09512 24.14874 24.16297 25.84962 26.19332 26.66996 35.58921 35.60307 35.69021 49.91715 49.95145 50.04460 215.79185 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 0.454481 0.232589 -0.114040 -0.278695 -0.295061 -0.372473 0.047828 0.384895 0.443290 -0.377152 -0.654728 0.267967 -0.801914 0.304069 -0.568184 -0.623256 -0.282343 -0.083057 0.089496 0.143560 -0.166493 -0.491146 -0.111051 -0.300424 -0.167171 0.183294 0.176316 0.213994 0.133658 0.144922 0.271195 0.178932 0.168618 0.166573 0.177727 0.177771 0.129396 0.122412 0.132016 0.165459 0.156400 0.135963 0.150190 0.158553 0.175625 -0.00000 -3.56375625e-01 6.92561193e-01 -6.41658251e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9058 1.7603 -0.1631 1.9864 -148.3083 -147.9016 -154.3609 11.7215 -7.0103 6.6635 1.8820 2.2887 -4.1706 11.7215 -7.0103 6.6635 -53.9535 19.9775 -4.3675 14.0761 -23.4173 16.6487 -6.1494 -4.0961 -7.5168 19.8336 -10095.5213 -3653.0849 -749.2801 217.9811 -23.9677 55.2120 18.5261 -35.0340 11.3212 -2151.2100 -1832.6398 -769.1687 -7.8589 16.3954 -18.1417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1548.4319524 3.699E-9 5.135E-6 1.1442305,3.4426512,-4.5868817,7.8562214,5.2360707,-5.3525605 C01 [X(C18H20Cl1N3O3)] 0.407084 -0.6553914 -0.1245253 0.000000356 0.000000745 -0.000001482 0.000001877 -0.000014792 0.000001367 -0.000002427 -0.000014636 -0.000009661 0.000004479 -0.000008163 -0.000002054 -0.000004237 0.000002360 0.000002117 -0.000001145 0.000014672 -0.000003396 0.000002068 -0.000003113 -0.000005807 0.000000465 -0.000007988 -0.000000808 0.000007819 -0.000001556 -0.000004220 -0.000002042 -0.000000832 0.000004848 -0.000002763 0.000003982 0.000001177 0.000011693 -0.000004407 -0.000005597 -0.000004152 0.000005570 0.000000161 -0.000010296 -0.000000774 0.000004559 0.000004500 0.000000774 -0.000000723 0.000005094 -0.000007891 0.000002747 -0.000001205 0.000008512 0.000016350 0.000000147 0.000008581 -0.000011300 -0.000001000 -0.000004639 0.000013149 0.000001534 0.000002604 -0.000004314 -0.000006096 -0.000005662 -0.000006411 0.000000613 0.000004195 -0.000002385 -0.000016028 0.000015758 0.000004109 0.000001862 0.000004224 0.000001101 0.000006494 0.000006890 0.000009787 0.000000959 0.000002755 -0.000000345 0.000001395 -0.000000633 0.000000477 0.000004807 -0.000003364 -0.000001335 0.000002064 0.000000316 -0.000001365 -0.000000283 0.000001461 -0.000000327 0.000007517 -0.000006396 -0.000000604 -0.000002619 0.000002240 -0.000001024 -0.000002169 0.000002242 -0.000000382 0.000000484 0.000002409 0.000002028 -0.000002901 -0.000001717 0.000004902 -0.000000847 0.000000467 0.000003417 0.000002512 -0.000000187 -0.000000973 -0.000000821 0.000002180 -0.000001542 -0.000000120 0.000000259 -0.000001502 -0.000004010 0.000000059 -0.000000116 -0.000001827 0.000000749 0.000000789 -0.000000969 -0.000002569 0.000000278 -0.000000907 -0.000000902 -0.000001981 -0.000002501 -0.000002044 -0.000000784 0.000002626 -0.000001738 -0.000002925 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:-5.4793,.5298,1.1316;1.6311,-2.6345,-.9584;.4195,2.7599,-.9452;-.4017,2.5588,1.1667;-1.7573,2.3523,-.672;.4549,-1.9136,-.7412;4.0962,.0634,-1.094;-2.8955,.3106,.2244;-1.7191,-1.8346,.1331;-1.767,-.4464,-.0607;-2.9029,1.8231,.0411;-4.017,-.3676,.7212;-2.8622,-2.4753,.6229;-.4667,-2.5838,-.1487;-4.0106,-1.7427,.9137;-.3427,-4.0234,.2744;3.2381,-.802,-.5455;2.6084,-1.7667,-1.5307;4.7309,.9411,-.3043;2.9597,-.832,.8214;4.5138,.9792,1.0767;3.6134,.0813,1.6417;-.5641,2.5563,-.0345;5.6833,1.8883,-.9859;1.743,2.9007,-.3976;-.8793,.0414,-.4357;-3.8077,2.1263,-.4896;-2.9378,2.3002,1.023;-2.876,-3.5455,.7843;-4.8964,-2.2352,1.2938;-1.7092,2.2167,-1.6707;.6671,-4.3918,.1146;-.6032,-4.1328,1.3304;-1.034,-4.6466,-.3013;3.3783,-2.4331,-1.9271;2.1739,-1.2067,-2.3633;2.2509,-1.5437,1.2201;5.035,1.704,1.6909;3.4177,.098,2.7079;6.4837,1.3288,-1.4778;5.1621,2.4523,-1.7642;6.1306,2.5918,-.2813;2.4024,2.9948,-1.2574;1.8047,3.7875,.2355;2.0085,2.0198,.1861; Gaussian 16 GINC-ESTREMERA APULGAR Optimization pyribencarb CONF78 gas 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:-5.4793,.5298,1.1316;1.6311,-2.6345,-.9584;.4195,2.7599,-.9452;-.4017,2.5588,1.1667;-1.7573,2.3523,-.672;.4549,-1.9136,-.7412;4.0962,.0634,-1.094;-2.8955,.3106,.2244;-1.7191,-1.8346,.1331;-1.767,-.4464,-.0607;-2.9029,1.8231,.0411;-4.017,-.3676,.7212;-2.8622,-2.4753,.6229;-.4667,-2.5838,-.1487;-4.0106,-1.7427,.9137;-.3427,-4.0234,.2744;3.2381,-.802,-.5455;2.6084,-1.7667,-1.5307;4.7309,.9411,-.3043;2.9597,-.832,.8214;4.5138,.9792,1.0767;3.6134,.0813,1.6417;-.5641,2.5563,-.0345;5.6833,1.8883,-.9859;1.743,2.9007,-.3976;-.8793,.0414,-.4357;-3.8077,2.1263,-.4896;-2.9378,2.3002,1.023;-2.876,-3.5455,.7843;-4.8964,-2.2352,1.2938;-1.7092,2.2167,-1.6707;.6671,-4.3918,.1146;-.6032,-4.1328,1.3304;-1.034,-4.6466,-.3013;3.3783,-2.4331,-1.9271;2.1739,-1.2067,-2.3633;2.2509,-1.5437,1.2201;5.035,1.704,1.6909;3.4177,.098,2.7079;6.4837,1.3288,-1.4778;5.1621,2.4523,-1.7642;6.1306,2.5918,-.2813;2.4024,2.9948,-1.2574;1.8047,3.7875,.2355;2.0085,2.0198,.1861; Optimization pyribencarb CONF78 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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/gas/CONF78/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 1.7641 1.3965 1.4268 1.3558 1.4392 1.2122 1.4495 1.3681 1.009 1.2844 1.3365 1.3405 1.3885 1.5236 1.4016 1.4025 1.3989 1.4863 1.08 1.0919 1.0923 1.3886 1.3928 1.0824 1.5056 1.0825 1.0867 1.0931 1.0944 1.5158 1.3953 1.0927 1.0935 1.3985 1.5062 1.3907 1.0807 1.3915 1.0835 1.0842 1.0935 1.0934 1.0915 1.0876 1.0914 1.0895 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 45 108.9833 115.2275 120.9649 118.3959 116.085 113.9965 119.0954 121.3635 117.3456 121.2702 118.2837 120.0975 121.6021 122.6141 119.5372 117.8442 114.695 108.3291 107.9404 109.7674 109.0057 106.8024 119.9745 118.3833 121.6403 120.3937 121.0271 118.5793 115.405 124.7132 119.8764 119.7181 119.6954 120.5856 111.0632 110.3335 110.1545 109.2466 108.4569 107.4955 114.3384 122.9577 122.6961 114.2625 104.9028 110.1648 109.3396 109.517 108.4285 121.7429 116.395 121.8611 118.0296 120.424 121.5454 118.9323 120.2172 120.8485 119.2403 120.3529 120.4053 124.6241 110.0037 125.3721 110.1636 110.1918 111.8631 107.012 108.6697 108.8011 105.3784 110.623 110.4127 110.7344 110.2253 109.416 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -175.8659 75.6704 -164.6039 -48.1027 3.9938 -176.1278 176.7002 -63.5753 57.6922 -80.6021 156.4088 41.1097 74.5324 -48.4566 -163.7557 166.2421 -13.8807 10.5629 -169.5598 178.3247 -0.8316 -178.5334 0.4736 -0.3304 -179.9712 178.2017 -1.0103 -0.1626 -179.3746 10.8936 133.1061 -110.2357 -170.8062 -48.5937 68.0645 179.0021 -0.4736 0.6361 -178.8396 0.5548 179.7794 -177.9874 1.2373 -0.3227 179.6834 178.1964 -1.7975 -9.4269 169.7733 172.0804 -8.7194 -178.7841 0.8672 0.6997 -179.6491 -0.2848 -179.9329 179.7093 0.0612 6.3716 127.6656 -113.81 -172.7496 -51.4555 67.0689 -176.2918 66.5042 -52.1715 4.6983 -112.5057 128.8185 -0.2215 179.4119 178.7034 -1.6632 -0.0532 -179.5461 179.5679 0.0751 -61.0827 56.7655 177.9345 119.277 -122.8749 -1.7058 -0.1721 179.3676 -179.8011 -0.2615 0.3018 -179.2376 179.7914 0.252 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00030 0.00047 0.00171 0.00222 0.00272 0.00348 0.00554 0.00875 0.01050 0.01328 0.01483 0.01563 0.01692 0.01710 0.01722 0.01796 0.02001 0.02031 0.02174 0.02225 0.02311 0.02405 0.02451 0.02608 0.02676 0.02709 0.02811 0.02877 0.02981 0.04725 0.04988 0.05320 0.05534 0.05630 0.05726 0.05752 0.05778 0.06567 0.07880 0.08346 0.08425 0.09396 0.10222 0.11022 0.11404 0.11536 0.11610 0.11783 0.11990 0.12103 0.12144 0.12244 0.12589 0.12834 0.13845 0.14098 0.14266 0.14648 0.14757 0.15380 0.15523 0.18267 0.18355 0.18677 0.18890 0.19206 0.19331 0.19905 0.20129 0.20266 0.20843 0.21172 0.22033 0.22191 0.22508 0.22813 0.23514 0.24565 0.24974 0.25595 0.26805 0.28252 0.29384 0.30497 0.30707 0.31070 0.31164 0.32600 0.33118 0.33162 0.33308 0.33333 0.33482 0.33665 0.33750 0.33787 0.33967 0.34295 0.34404 0.34470 0.34713 0.35288 0.35580 0.35796 0.35878 0.36100 0.36872 0.37039 0.37142 0.37710 0.38793 0.40431 0.42963 0.43554 0.43802 0.44207 0.45647 0.46539 0.46591 0.46984 0.47310 0.48390 0.49889 0.50171 0.50468 0.54424 0.72327 0.83701 1.60525 Angle between quadratic step and forces= 86.36 degrees. 1 2 3 0.00163887 0.00000416 0.00000000 0.00000401 0.00000002 0.00000002 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 3.33376 2.63906 2.69630 2.56205 2.71978 2.29066 2.73915 2.58542 1.90670 2.42717 2.52553 2.53308 2.62389 2.87916 2.64862 2.65026 2.64355 2.80878 2.04098 2.06333 2.06412 2.62407 2.63203 2.04539 2.84517 2.04559 2.05356 2.06565 2.06809 2.86447 2.63679 2.06492 2.06634 2.64274 2.84633 2.62806 2.04223 2.62950 2.04758 2.04884 2.06634 2.06627 2.06268 2.05535 2.06242 2.05892 1.90212 2.01110 2.11124 2.06640 2.02607 1.98961 2.07861 2.11819 2.04807 2.11656 2.06444 2.09610 2.12236 2.14002 2.08632 2.05677 2.00181 1.89070 1.88392 1.91580 1.90251 1.86405 2.09395 2.06618 2.12302 2.10127 2.11232 2.06960 2.01420 2.17666 2.09224 2.08948 2.08908 2.10462 1.93842 1.92568 1.92256 1.90671 1.89293 1.87615 1.99558 2.14602 2.14145 1.99426 1.83090 1.92274 1.90834 1.91143 1.89243 2.12481 2.03148 2.12688 2.06000 2.10179 2.12137 2.07576 2.09819 2.10920 2.08114 2.10055 2.10147 2.17510 1.91993 2.18816 1.92272 1.92321 1.95238 1.86771 1.89664 1.89894 1.83920 1.93074 1.92707 1.93268 1.92379 1.90967 -3.06944 1.32070 -2.87288 -0.83955 0.06971 -3.07401 3.08400 -1.10960 1.00692 -1.40677 2.72985 0.71750 1.30084 -0.84573 -2.85808 2.90147 -0.24226 0.18436 -2.95938 3.11235 -0.01451 -3.11600 0.00827 -0.00577 -3.14109 3.11021 -0.01763 -0.00284 -3.13068 0.19013 2.32314 -1.92398 -2.98113 -0.84812 1.18795 3.12418 -0.00827 0.01110 -3.12134 0.00968 3.13774 -3.10647 0.02159 -0.00563 3.13607 3.11011 -0.03137 -0.16453 2.96310 3.00337 -0.15218 -3.12037 0.01513 0.01221 -3.13547 -0.00497 -3.14042 3.13652 0.00107 0.11120 2.22819 -1.98636 -3.01505 -0.89807 1.17057 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-0.00008 -0.00005 -0.00005 -0.00002 -0.00008 -0.00003 -0.00009 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00070 -0.00072 -0.00070 -0.00073 0.00002 0.00004 -0.00002 0.00001 0.00003 0.00000 0.00007 0.00004 0.00047 0.00053 0.00050 0.00051 0.00056 0.00054 -0.00011 -0.00008 -0.00015 -0.00008 -0.00005 -0.00012 0.00002 0.00011 -0.00001 0.00008 -0.00004 -0.00002 -0.00055 -0.00053 0.00592 0.00590 0.00560 0.00640 0.00638 0.00608 -0.00002 0.00004 -0.00010 -0.00005 0.00002 -0.00003 0.00000 -0.00005 3.33377 2.63908 2.69633 2.56206 2.71980 2.29065 2.73916 2.58543 1.90672 2.42717 2.52553 2.53309 2.62389 2.87916 2.64859 2.65024 2.64355 2.80873 2.04098 2.06331 2.06411 2.62407 2.63201 2.04539 2.84517 2.04559 2.05355 2.06564 2.06809 2.86449 2.63677 2.06491 2.06634 2.64271 2.84633 2.62805 2.04222 2.62948 2.04758 2.04884 2.06627 2.06635 2.06267 2.05535 2.06241 2.05891 1.90205 2.01108 2.11116 2.06628 2.02588 1.98961 2.07858 2.11815 2.04806 2.11662 2.06445 2.09607 2.12237 2.14002 2.08633 2.05676 2.00174 1.89074 1.88384 1.91584 1.90253 1.86411 2.09396 2.06615 2.12304 2.10126 2.11229 2.06963 2.01415 2.17669 2.09225 2.08947 2.08906 2.10464 1.93841 1.92565 1.92255 1.90678 1.89292 1.87615 1.99557 2.14603 2.14145 1.99423 1.83088 1.92272 1.90834 1.91143 1.89250 2.12483 2.03145 2.12688 2.06001 2.10179 2.12137 2.07577 2.09817 2.10921 2.08112 2.10056 2.10148 2.17508 1.91990 2.18821 1.92275 1.92316 1.95238 1.86770 1.89688 1.89873 1.83917 1.93073 1.92705 1.93272 1.92378 1.90969 -3.06893 1.32067 -2.87292 -0.83954 0.06924 -3.07439 3.08467 -1.10890 1.00763 -1.40720 2.72940 0.71700 1.29936 -0.84723 -2.85962 2.90083 -0.24282 0.18472 -2.95892 3.11234 -0.01450 -3.11601 0.00822 -0.00572 -3.14056 3.11028 -0.01761 -0.00274 -3.13063 0.19108 2.32413 -1.92289 -2.98020 -0.84716 1.18901 3.12410 -0.00831 0.01105 -3.12136 0.00960 3.13771 -3.10655 0.02156 -0.00562 3.13605 3.11014 -0.03139 -0.16523 2.96238 3.00267 -0.15291 -3.12036 0.01518 0.01220 -3.13546 -0.00494 -3.14042 3.13658 0.00111 0.11168 2.22871 -1.98585 -3.01454 -0.89751 1.17111 -3.07699 1.16064 -0.91072 0.08192 -1.96364 2.24818 -0.00384 3.13144 3.11895 -0.02895 -0.00097 -3.13369 3.13350 0.00078 -1.06017 0.99664 3.11114 2.08818 -2.13819 -0.02369 -0.00302 3.13059 -3.13823 -0.00462 0.00529 -3.12831 3.13795 0.00435 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000009 0.009743 0.001639 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.605873e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 678 A 678 1077 703 95 95 2318.8836473748 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 -0.0493627855 0.000000 8.058461 0.000000 6.639442 5.528766 0.000000 5.468096 5.968089 2.274867 0.000000 4.519750 6.035773 2.231366 2.293734 0.000000 6.685253 1.396530 4.678026 4.937175 4.805807 0.000000 9.841784 3.657043 4.561882 5.618543 6.299151 4.158359 0.000000 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6.781182 7.344012 5.115691 4.115475 3.718439 3.394700 3.469743 4.824301 3.733136 4.187847 1.785893 1.780106 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:5.5338,-1.0489,.3928;-1.4511,2.7993,-.7653;-.7538,-2.6812,-.9797;.3308,-2.61,1.0187;1.4684,-2.4795,-.9688;-.3295,1.9694,-.7042;-4.1548,.34,-.6381;2.8912,-.5732,-.1884;1.9171,1.6713,-.1035;1.8119,.29,-.3222;2.7358,-2.0749,-.3934;4.1226,-.0125,.1775;3.1654,2.193,.2521;.715,2.5379,-.2191;4.2673,1.3522,.3895;.7773,3.9714,.2372;-3.1602,1.1097,-.186;-2.5667,2.0386,-1.2265;-4.7687,-.4967,.2103;-2.7177,1.0789,1.1369;-4.3914,-.5901,1.5537;-3.3499,.2077,2.0174;.3469,-2.5912,-.1932;-5.8802,-1.3358,-.3636;-2.0091,-2.7157,-.2765;.8441,-.1056,-.5929;3.5379,-2.445,-1.0351;2.8441,-2.5785,.5697;3.298,3.253,.4263;5.2344,1.7524,.6657;1.3133,-2.3144,-1.952;-.2057,4.4337,.2074;1.1721,4.0293,1.2548;1.4492,4.5441,-.4095;-3.3134,2.7821,-1.5159;-2.2896,1.4633,-2.1142;-1.9029,1.713,1.4564;-4.9,-1.2804,2.2162;-3.0297,.1457,3.0514;-6.6785,-.6937,-.7456;-5.5113,-1.9244,-1.208;-6.3029,-2.014,.38;-2.7731,-2.7274,-1.0505;-2.0763,-3.6094,.3463;-2.1192,-1.8298,.3481; 0.3142969 0.1235518 0.0964918 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= 1.56D-06 NBF= 678 NBsUse= 674 1.00D-06 EigRej= 9.24D-07 NBFU= 674 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= 693 693 693 693 693 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.43195244875 -1548.43195245 1 1.542870843155e+03 -8.268301887159e+03 2.858164806965e+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 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. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 135 NMatS0= 135 NMatT0= 0 NMatD0= 135 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.54% of shell-pairs survive, threshold= 0.20 IRatSp=75. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.50D-14 1.00D-09 XBig12= 3.58D+02 1.10D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.50D-14 1.00D-09 XBig12= 7.72D+01 1.30D+00. 135 vectors produced by pass 2 Test12= 5.50D-14 1.00D-09 XBig12= 6.85D-01 7.23D-02. 135 vectors produced by pass 3 Test12= 5.50D-14 1.00D-09 XBig12= 3.26D-03 6.09D-03. 135 vectors produced by pass 4 Test12= 5.50D-14 1.00D-09 XBig12= 8.43D-06 2.41D-04. 125 vectors produced by pass 5 Test12= 5.50D-14 1.00D-09 XBig12= 1.52D-08 1.01D-05. 47 vectors produced by pass 6 Test12= 5.50D-14 1.00D-09 XBig12= 2.00D-11 2.58D-07. 3 vectors produced by pass 7 Test12= 5.50D-14 1.00D-09 XBig12= 2.60D-14 1.21D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 850 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 262.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 343.443 11.099 251.886 20.540 -1.094 193.206 464.164 12.615 377.726 45.607 -2.712 338.724 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT57229.400S 2022-05-13T19:45:34.000 -101.56094 -19.17707 -19.16422 -19.09855 -14.36700 -14.34487 -14.31262 -10.31950 -10.24666 -10.23088 -10.23045 -10.22402 -10.22327 -10.22172 -10.21951 -10.20503 -10.20264 -10.19708 -10.19611 -10.19458 -10.18685 -10.18493 -10.18376 -10.18317 -10.17256 -9.47558 -7.24002 -7.23053 -7.23010 -1.11123 -1.10316 -1.01961 -0.95650 -0.94253 -0.91054 -0.89586 -0.84577 -0.81175 -0.80149 -0.79112 -0.76092 -0.74540 -0.73051 -0.71760 -0.69420 -0.68962 -0.63554 -0.62591 -0.62079 -0.60301 -0.59233 -0.56547 -0.55452 -0.53471 -0.52154 -0.51517 -0.50647 -0.49531 -0.48899 -0.48516 -0.47255 -0.46739 -0.45935 -0.45367 -0.44974 -0.44634 -0.44533 -0.43635 -0.43256 -0.43144 -0.42309 -0.41785 -0.41221 -0.40381 -0.39850 -0.39316 -0.39013 -0.38319 -0.37633 -0.37284 -0.36856 -0.36796 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0.94100 0.94620 0.95156 0.95540 0.96211 0.96390 0.97615 0.98355 0.98770 0.99115 1.00322 1.00628 1.01554 1.02071 1.03317 1.03423 1.04532 1.05112 1.05887 1.06736 1.07663 1.08318 1.09728 1.10589 1.11382 1.12174 1.12538 1.13599 1.14336 1.16004 1.16469 1.18001 1.18594 1.18922 1.20234 1.21653 1.22350 1.23482 1.23966 1.26071 1.26565 1.27926 1.28372 1.28582 1.29853 1.30945 1.31754 1.33008 1.34422 1.34855 1.35537 1.36925 1.37683 1.39035 1.39618 1.40395 1.41712 1.41775 1.42272 1.43291 1.44691 1.45426 1.45998 1.46576 1.47347 1.47769 1.49887 1.50500 1.51432 1.52389 1.52790 1.54480 1.54840 1.55702 1.55755 1.56205 1.56671 1.57186 1.57652 1.58016 1.58574 1.58979 1.59807 1.60553 1.61242 1.61935 1.62395 1.63028 1.64351 1.65074 1.65776 1.66046 1.68573 1.69128 1.69831 1.70850 1.71017 1.71641 1.72157 1.72521 1.73546 1.74460 1.74647 1.75229 1.76896 1.77274 1.77864 1.78227 1.79083 1.80478 1.82307 1.83033 1.83577 1.84261 1.84720 1.85837 1.86707 1.87288 1.87752 1.89145 1.89600 1.90030 1.90873 1.90975 1.91596 1.92312 1.93401 1.94990 1.95482 1.96183 1.97858 1.98709 1.99565 2.00473 2.02526 2.02752 2.03884 2.05121 2.05793 2.06639 2.07535 2.08706 2.10484 2.10973 2.12608 2.12958 2.14350 2.15225 2.16064 2.16594 2.17224 2.18415 2.19048 2.20597 2.21301 2.22252 2.23863 2.24491 2.25959 2.26504 2.26897 2.29638 2.30033 2.32750 2.33480 2.34692 2.38807 2.39410 2.40305 2.41105 2.42618 2.44747 2.45859 2.46904 2.47110 2.47724 2.48232 2.48730 2.50576 2.51027 2.52623 2.53142 2.53797 2.54399 2.54923 2.55222 2.55414 2.56727 2.57063 2.58915 2.59135 2.59888 2.60495 2.61599 2.61928 2.63302 2.63850 2.65563 2.65941 2.66512 2.68164 2.69390 2.70237 2.70683 2.71795 2.73216 2.74312 2.74596 2.75403 2.76311 2.76648 2.76971 2.78791 2.79264 2.80486 2.81354 2.82273 2.82596 2.83566 2.84319 2.85437 2.86332 2.87310 2.88777 2.89289 2.90243 2.91546 2.92008 2.93072 2.93769 2.94631 2.95723 2.96976 2.99453 3.00211 3.00839 3.02647 3.03383 3.04859 3.05179 3.05681 3.06750 3.07270 3.08626 3.10467 3.10943 3.13856 3.16033 3.16457 3.17447 3.20089 3.21438 3.23264 3.24987 3.25982 3.30334 3.33396 3.35668 3.37517 3.38987 3.40395 3.43046 3.44010 3.44195 3.48242 3.51261 3.55234 3.56770 3.58458 3.61131 3.63270 3.65303 3.69995 3.78150 3.78968 3.80136 3.81771 3.82581 3.83058 3.83855 3.84252 3.85763 3.90221 3.90886 3.93690 3.98142 3.98613 3.99424 4.00319 4.03864 4.06249 4.07385 4.09778 4.14221 4.19702 4.21778 4.26714 4.28860 4.35600 4.46260 4.48454 4.51290 4.75409 4.82207 4.84797 4.95429 5.06988 5.10537 5.13714 5.23749 5.26309 5.42891 5.51918 5.71931 5.77866 5.88232 9.79648 23.54331 23.70976 23.84849 23.86936 23.88403 23.88976 23.90716 23.91381 23.93494 23.95087 23.96603 23.97585 24.01119 24.03179 24.07666 24.09512 24.14874 24.16297 25.84962 26.19332 26.66996 35.58921 35.60307 35.69021 49.91715 49.95145 50.04460 215.79185 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 0.454481 0.232589 -0.114040 -0.278695 -0.295061 -0.372473 0.047828 0.384895 0.443290 -0.377152 -0.654728 0.267967 -0.801914 0.304070 -0.568184 -0.623255 -0.282343 -0.083057 0.089496 0.143560 -0.166493 -0.491146 -0.111051 -0.300424 -0.167171 0.183294 0.176316 0.213994 0.133658 0.144922 0.271195 0.178931 0.168618 0.166573 0.177727 0.177771 0.129396 0.122412 0.132016 0.165459 0.156400 0.135963 0.150190 0.158553 0.175625 -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 0.454481 0.232589 -0.114040 -0.278695 -0.023866 -0.372473 0.047828 0.384895 0.443290 -0.193858 -0.264418 0.267967 -0.668256 0.304070 -0.423262 -0.109133 -0.282343 0.272441 0.089496 0.272956 -0.044081 -0.359129 -0.111051 0.157398 0.317197 0.00000 -3.56374954e-01 6.92562008e-01 -6.41643736e-02 3.43443422e+02 1.10987955e+01 2.51885567e+02 2.05395010e+01 -1.09427997e+00 1.93205556e+02 -1.3512 -0.0015 -0.0013 -0.0011 1.2184 1.3993 17.1350 25.5246 32.1876 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 17.1312 25.5228 32.1829 37.3558 39.6841 53.3364 64.3762 64.6142 73.3289 87.1496 118.9461 131.3202 152.5670 155.7986 173.9394 179.6786 192.9205 204.7808 219.9641 236.0410 250.7376 278.9565 304.9898 310.9634 342.4460 362.8890 383.7487 417.5902 435.0438 442.3616 468.3580 482.8355 503.8073 518.4842 521.8838 551.0212 553.5217 562.1987 593.9941 628.8505 642.6721 695.9351 708.7694 724.9095 742.8040 746.6138 772.5024 784.8565 788.9448 830.2761 873.7755 883.3098 907.7992 913.7067 936.2462 944.7577 963.4011 1004.2227 1007.2995 1015.1817 1018.9963 1028.2298 1037.1897 1051.9697 1055.1393 1058.6429 1059.5399 1089.0078 1124.5696 1128.2041 1158.0144 1179.0704 1187.0979 1189.7646 1210.5841 1216.0537 1243.4995 1249.0067 1283.1277 1285.5547 1295.0082 1300.5767 1316.0282 1317.9802 1337.7583 1370.8223 1389.5380 1403.4400 1412.4040 1443.5552 1454.5244 1460.7246 1467.9068 1471.0420 1476.6184 1482.6503 1483.1723 1485.4185 1495.5058 1499.4601 1501.8714 1503.6710 1546.0147 1603.4324 1617.5049 1628.8801 1632.6870 1675.3308 1784.3133 3030.2811 3033.4803 3045.9160 3050.8859 3059.0298 3084.6998 3086.4926 3094.8569 3096.8929 3110.0155 3130.9290 3157.8368 3158.9269 3169.3197 3186.3034 3187.3774 3202.9484 3217.6823 3221.8970 3623.5756 5.8493 4.0488 4.9906 3.9998 3.7722 6.3107 1.7011 1.7188 5.4411 4.6166 1.7710 1.4213 2.1242 2.3337 5.0893 5.4636 5.6618 3.1638 3.9725 3.5864 2.7341 7.2987 3.8700 4.7762 3.7398 6.2416 3.2257 4.3242 3.4915 3.0902 5.2444 4.5994 3.5987 3.1649 1.5999 4.9114 3.3827 3.6610 3.2998 5.6056 5.6980 3.7818 5.6753 3.8141 3.9283 4.4371 4.0076 1.2365 10.2232 1.3717 4.5791 2.4055 1.3967 3.3264 1.8525 3.2338 1.3592 2.8110 1.4782 4.9282 2.0570 2.1480 2.3141 6.1632 1.6435 1.6878 2.5974 4.8944 1.6374 2.0118 3.7062 1.2732 1.9942 1.2898 1.7103 1.7810 2.2299 1.8544 2.0835 1.6833 2.0982 2.1879 7.0812 1.2493 2.5773 1.4528 1.5064 1.3156 1.2616 2.4931 2.2920 1.1224 1.1574 1.1429 1.0446 1.2504 1.0982 1.4741 1.0478 1.1555 1.2073 2.4954 1.8160 6.2826 6.6357 5.2080 5.4821 8.6855 9.7979 1.0357 1.0414 1.0585 1.0313 1.0599 1.0988 1.1003 1.1061 1.1043 1.1026 1.1042 1.0972 1.1072 1.0880 1.0949 1.0879 1.0947 1.0932 1.0889 1.0769 0.0010 0.0016 0.0030 0.0033 0.0035 0.0106 0.0042 0.0042 0.0172 0.0207 0.0148 0.0144 0.0291 0.0334 0.0907 0.1039 0.1242 0.0782 0.1132 0.1177 0.1013 0.3346 0.2121 0.2721 0.2584 0.4843 0.2799 0.4443 0.3893 0.3563 0.6778 0.6318 0.5382 0.5013 0.2567 0.8786 0.6106 0.6818 0.6860 1.3061 1.3866 1.0792 1.6798 1.1809 1.2770 1.4573 1.4091 0.4488 3.7491 0.5571 2.0598 1.1058 0.6782 1.6362 0.9567 1.7006 0.7433 1.6702 0.8837 2.9924 1.2585 1.3380 1.4667 4.0185 1.0780 1.1145 1.7180 3.4199 1.2201 1.5087 2.9282 1.0429 1.6557 1.0757 1.4768 1.5518 2.0315 1.7045 2.0211 1.6390 2.0732 2.1805 7.2258 1.2786 2.7175 1.6085 1.7137 1.5268 1.4829 3.0609 2.8570 1.4111 1.4694 1.4571 1.3419 1.6195 1.4234 1.9164 1.3807 1.5307 1.6044 3.3243 2.5574 9.5168 10.2289 8.1414 8.6100 14.3630 18.3792 5.6036 5.6460 5.7857 5.6558 5.8437 6.1603 6.1756 6.2420 6.2401 6.2836 6.3772 6.4466 6.5095 6.4388 6.5495 6.5120 6.6169 6.6689 6.6597 8.3311 0.2643 1.5473 0.3031 0.4101 1.3493 4.1945 1.6993 0.1504 0.2803 0.8285 4.7089 1.1803 1.8864 0.7796 0.5014 1.3331 1.3892 3.8706 2.6868 3.5294 3.4212 3.4746 0.9853 1.5495 19.8165 6.9557 2.7075 3.2017 0.0036 6.7168 22.9417 18.4798 4.9653 20.9993 98.0435 1.3405 2.4405 26.6110 2.4137 8.8557 2.8358 9.2511 9.2352 4.4536 1.4771 3.6914 7.3610 42.5952 18.2796 26.2919 34.7383 6.2864 0.1103 2.2191 36.3330 85.1425 0.8220 5.6318 0.6845 37.3758 9.0257 52.4090 45.8611 70.6619 1.1411 23.6614 7.2132 157.8229 6.2772 34.5804 47.1801 2.6371 0.7878 4.0780 3.3519 51.8992 298.6626 3.8620 10.2343 39.7571 8.7205 1.9171 0.1162 88.0016 24.0937 47.5120 11.2225 7.3110 6.1388 31.3206 4.5744 8.7823 10.1039 5.2642 3.7318 11.1166 19.5512 60.5132 11.7351 9.7806 55.4899 48.6300 257.3448 0.9968 70.0207 33.5602 4.7331 11.6304 267.4183 19.5376 12.5386 30.2467 28.0480 11.2277 8.5645 12.2581 6.7566 2.3451 15.2750 14.1900 4.8031 10.4744 4.3930 12.8067 3.2089 5.3695 3.1508 0.7596 32.4536 -0.05 -0.02 0.17 -0.01 -0.03 -0.07 0.01 0.07 -0.15 -0.04 0.01 -0.12 0.02 0.01 -0.08 -0.01 -0.02 -0.04 -0.01 -0.03 0.09 -0.01 0.00 -0.01 -0.01 0.00 -0.04 0.01 0.01 -0.07 0.00 0.00 -0.04 -0.03 -0.01 0.09 -0.03 -0.00 0.05 -0.00 0.00 -0.09 -0.04 -0.01 0.11 0.01 0.03 -0.18 0.02 -0.03 0.03 -0.02 -0.06 -0.01 0.02 -0.01 0.13 0.08 -0.02 0.01 0.09 -0.00 0.11 0.12 -0.00 0.05 -0.01 0.03 -0.12 -0.01 -0.01 0.20 -0.01 0.08 -0.19 0.02 0.01 -0.14 0.02 0.02 -0.02 -0.03 -0.01 -0.04 -0.04 -0.01 0.07 -0.06 -0.02 0.18 0.05 0.04 -0.09 0.03 0.07 -0.31 -0.10 0.08 -0.14 0.10 -0.04 -0.15 -0.03 -0.08 -0.02 -0.03 -0.09 -0.00 0.10 -0.02 -0.03 0.12 0.01 0.15 0.17 0.01 0.04 -0.03 -0.00 0.23 -0.06 -0.02 0.19 0.02 0.01 0.23 0.01 0.14 -0.21 -0.05 0.06 -0.23 0.01 0.06 -0.15 0.03 0.04 -0.01 0.00 -0.00 0.03 0.02 -0.06 -0.06 -0.13 0.05 0.02 0.02 -0.01 0.10 0.01 0.01 -0.00 -0.05 0.05 0.02 0.00 0.01 0.07 0.02 0.01 -0.02 0.00 0.00 0.08 -0.02 -0.00 0.17 0.02 0.03 -0.02 0.04 0.03 -0.11 0.01 0.01 -0.00 0.04 0.04 -0.11 0.00 0.00 0.01 0.01 -0.02 0.01 0.00 -0.00 0.02 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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:-5.4793,.5298,1.1316;1.6311,-2.6345,-.9584;.4195,2.7599,-.9452;-.4017,2.5588,1.1667;-1.7573,2.3523,-.672;.4549,-1.9136,-.7412;4.0962,.0634,-1.094;-2.8955,.3106,.2244;-1.7191,-1.8346,.1331;-1.767,-.4464,-.0607;-2.9029,1.8231,.0411;-4.017,-.3676,.7212;-2.8622,-2.4753,.6229;-.4667,-2.5838,-.1487;-4.0106,-1.7427,.9137;-.3427,-4.0234,.2744;3.2381,-.802,-.5455;2.6084,-1.7667,-1.5307;4.7309,.9411,-.3043;2.9597,-.832,.8214;4.5138,.9792,1.0767;3.6134,.0813,1.6417;-.5641,2.5563,-.0345;5.6833,1.8883,-.9859;1.743,2.9007,-.3976;-.8793,.0414,-.4357;-3.8077,2.1263,-.4896;-2.9378,2.3002,1.023;-2.876,-3.5455,.7843;-4.8964,-2.2352,1.2938;-1.7092,2.2167,-1.6707;.6671,-4.3918,.1146;-.6032,-4.1328,1.3304;-1.034,-4.6466,-.3013;3.3783,-2.4331,-1.9271;2.1739,-1.2067,-2.3633;2.2509,-1.5437,1.2201;5.035,1.704,1.6909;3.4177,.098,2.7079;6.4837,1.3288,-1.4778;5.1621,2.4523,-1.7642;6.1306,2.5918,-.2813;2.4024,2.9948,-1.2574;1.8047,3.7875,.2355;2.0085,2.0198,.1861; 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 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:-5.4793,.5298,1.1316;1.6311,-2.6345,-.9584;.4195,2.7599,-.9452;-.4017,2.5588,1.1667;-1.7573,2.3523,-.672;.4549,-1.9136,-.7412;4.0962,.0634,-1.094;-2.8955,.3106,.2244;-1.7191,-1.8346,.1331;-1.767,-.4464,-.0607;-2.9029,1.8231,.0411;-4.017,-.3676,.7212;-2.8622,-2.4753,.6229;-.4667,-2.5838,-.1487;-4.0106,-1.7427,.9137;-.3427,-4.0234,.2744;3.2381,-.802,-.5455;2.6084,-1.7667,-1.5307;4.7309,.9411,-.3043;2.9597,-.832,.8214;4.5138,.9792,1.0767;3.6134,.0813,1.6417;-.5641,2.5563,-.0345;5.6833,1.8883,-.9859;1.743,2.9007,-.3976;-.8793,.0414,-.4357;-3.8077,2.1263,-.4896;-2.9378,2.3002,1.023;-2.876,-3.5455,.7843;-4.8964,-2.2352,1.2938;-1.7092,2.2167,-1.6707;.6671,-4.3918,.1146;-.6032,-4.1328,1.3304;-1.034,-4.6466,-.3013;3.3783,-2.4331,-1.9271;2.1739,-1.2067,-2.3633;2.2509,-1.5437,1.2201;5.035,1.704,1.6909;3.4177,.098,2.7079;6.4837,1.3288,-1.4778;5.1621,2.4523,-1.7642;6.1306,2.5918,-.2813;2.4024,2.9948,-1.2574;1.8047,3.7875,.2355;2.0085,2.0198,.1861; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyribencarb CONF78 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 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1.764031 0.000000 9.828138 2.007925 6.056870 6.984176 7.130848 3.197277 2.728033 7.177537 5.530484 5.822692 7.838498 8.122201 6.741491 4.239064 7.946174 4.606645 2.142134 1.092707 3.980982 3.208280 4.685736 4.371857 6.634617 4.987295 5.784717 5.145392 8.630950 8.426181 6.906861 8.881697 6.897081 3.918609 5.417750 5.197211 0.000000 8.590782 2.075361 4.563172 5.768312 5.566008 2.466952 2.630545 5.890392 4.667095 4.627088 6.382323 6.967430 5.990701 3.711317 7.019481 4.607004 2.144954 1.093462 3.923176 3.301627 4.699756 4.446470 5.203814 4.877740 4.573884 3.820426 7.099223 7.063625 6.393597 8.026299 5.222830 4.307599 5.469672 5.135668 1.773441 0.000000 8.004043 2.513940 5.154014 4.885674 5.901255 2.685040 3.367911 5.560190 4.126444 4.357542 6.267978 6.396824 5.231498 3.215777 6.272162 3.710806 2.154546 2.782896 3.827309 1.080699 3.392103 2.162079 5.129192 5.331578 4.756868 3.879815 7.286923 6.460490 5.521075 7.181134 6.179081 3.441292 3.855064 4.767934 3.459298 3.600091 0.000000 10.594429 6.117798 5.419102 5.528367 7.220679 6.322887 3.365721 8.184399 7.782399 7.345649 8.108377 9.336468 8.998432 7.213734 9.711107 7.983006 3.809233 5.320934 2.157554 3.390222 1.083535 2.157880 5.920522 2.760264 4.078103 6.501155 9.117314 8.022880 9.537379 10.691467 7.552967 7.663015 8.123217 9.007247 5.740169 5.752788 4.303481 0.000000 9.045925 4.909212 5.424063 4.797784 6.579241 4.972049 3.862106 6.787470 6.062304 5.902770 7.073767 7.709657 7.099736 5.517363 7.860473 6.086747 3.380409 4.700847 3.392428 2.152541 2.153778 1.084202 5.423916 4.688464 4.505997 5.324462 8.157483 6.934078 7.522352 8.750352 7.067328 5.869395 5.997075 7.168261 5.281207 5.382099 2.504023 2.495810 0.000000 12.270373 6.286983 6.253524 7.477643 8.343298 6.884967 2.729289 9.586655 8.938060 8.557645 9.521544 10.861785 10.306798 8.086058 11.193021 8.849658 3.992965 4.960175 2.144708 4.730116 3.244722 4.418821 7.298003 1.093459 5.109996 7.547041 10.369471 9.796046 10.792578 12.243038 8.243171 8.312325 9.377600 9.675012 4.898755 5.078202 5.783311 3.504275 5.332487 0.000000 11.194755 6.244489 4.822670 6.289499 7.005786 6.501225 2.700420 8.571289 8.326416 7.701746 8.288529 9.918942 9.714380 7.723791 10.435901 8.740371 3.972147 4.937232 2.145037 4.724689 3.265149 4.429473 5.982628 1.093425 3.709335 6.639019 9.065815 8.567406 10.347921 11.510819 6.876028 8.401050 9.283263 9.535544 5.203476 4.762072 5.774906 3.537453 5.346546 1.758078 0.000000 11.876004 6.929551 5.752078 6.690994 7.901214 7.261134 3.345453 9.323667 9.021271 8.464717 9.071916 10.617783 10.361642 8.386295 11.093250 9.272191 4.467058 5.741387 2.164388 4.795093 2.656845 4.041909 6.699338 1.091524 4.400045 7.461075 9.951413 9.166394 10.950822 12.139895 7.970847 8.875692 9.652044 10.184611 5.960997 5.866806 5.865904 2.424513 4.744948 1.775164 1.776596 0.000000 8.596809 5.689737 2.021051 3.732223 4.249515 5.305775 3.389425 6.121143 6.499491 5.536920 5.586158 7.511917 7.821309 6.370405 8.263404 7.690057 3.952341 4.773741 3.247805 4.390482 3.737509 4.284827 3.238454 3.473086 1.087645 4.490785 6.317375 5.848109 8.648959 9.334566 4.204944 7.710747 8.156733 8.432862 5.555428 4.350597 5.172920 4.158000 5.014587 4.413739 2.857833 3.874906 0.000000 8.029463 6.534358 2.090226 2.691664 3.946032 5.939566 4.570245 5.846445 6.635950 5.547132 5.104721 7.168856 7.819990 6.775027 8.053617 8.100825 4.871219 5.883422 4.117836 4.797628 3.991719 4.357183 2.683235 4.488041 1.091385 4.656978 5.897814 5.032216 8.716779 9.071808 4.295185 8.258962 8.350310 8.915157 6.771215 5.642039 5.439732 4.110221 4.725163 5.556435 4.129662 4.517833 1.792932 0.000000 7.692916 4.807774 2.086229 2.657251 3.876540 4.329538 3.134382 5.193420 5.362274 4.516294 4.917426 6.503222 6.642261 5.237559 7.135455 6.485069 3.163870 4.200560 2.969173 3.072676 2.855366 2.907335 2.637100 3.859415 1.089534 3.555235 5.856229 5.024386 7.428840 8.185927 4.160232 6.550832 6.781182 7.344012 5.115691 4.115475 3.718439 3.394700 3.469743 4.824301 3.733136 4.187847 1.785893 1.780106 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:5.5338,-1.0489,.3928;-1.4511,2.7993,-.7653;-.7538,-2.6812,-.9797;.3308,-2.61,1.0187;1.4684,-2.4795,-.9688;-.3295,1.9694,-.7042;-4.1548,.34,-.6381;2.8912,-.5732,-.1884;1.9171,1.6713,-.1035;1.8119,.29,-.3222;2.7358,-2.0749,-.3934;4.1226,-.0125,.1775;3.1654,2.193,.2521;.715,2.5379,-.2191;4.2673,1.3522,.3895;.7773,3.9714,.2372;-3.1602,1.1097,-.186;-2.5667,2.0386,-1.2265;-4.7687,-.4967,.2103;-2.7177,1.0789,1.1369;-4.3914,-.5901,1.5537;-3.3499,.2077,2.0174;.3469,-2.5912,-.1932;-5.8802,-1.3358,-.3636;-2.0091,-2.7157,-.2765;.8441,-.1056,-.5929;3.5379,-2.445,-1.0351;2.8441,-2.5785,.5697;3.298,3.253,.4263;5.2344,1.7524,.6657;1.3133,-2.3144,-1.952;-.2057,4.4337,.2074;1.1721,4.0293,1.2548;1.4492,4.5441,-.4095;-3.3134,2.7821,-1.5159;-2.2896,1.4633,-2.1142;-1.9029,1.713,1.4564;-4.9,-1.2804,2.2162;-3.0297,.1457,3.0514;-6.6785,-.6937,-.7456;-5.5113,-1.9244,-1.208;-6.3029,-2.014,.38;-2.7731,-2.7274,-1.0505;-2.0763,-3.6094,.3463;-2.1192,-1.8298,.3481; 0.3142969 0.1235518 0.0964918 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= 1.56D-06 NBF= 678 NBsUse= 674 1.00D-06 EigRej= 9.24D-07 NBFU= 674 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= 693 693 693 693 693 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.43195244897 -1548.43195245 1 1.542870840877e+03 -8.268301886298e+03 2.858164808383e+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. PT344.100S 2022-05-13T19:46:17.000 -101.56094 -19.17707 -19.16422 -19.09855 -14.36700 -14.34487 -14.31262 -10.31950 -10.24666 -10.23088 -10.23045 -10.22402 -10.22327 -10.22172 -10.21951 -10.20503 -10.20264 -10.19708 -10.19611 -10.19458 -10.18685 -10.18493 -10.18376 -10.18317 -10.17256 -9.47558 -7.24002 -7.23053 -7.23010 -1.11123 -1.10316 -1.01961 -0.95650 -0.94253 -0.91054 -0.89586 -0.84577 -0.81175 -0.80149 -0.79112 -0.76092 -0.74540 -0.73051 -0.71760 -0.69420 -0.68962 -0.63554 -0.62591 -0.62079 -0.60301 -0.59233 -0.56547 -0.55452 -0.53471 -0.52154 -0.51517 -0.50647 -0.49531 -0.48899 -0.48516 -0.47255 -0.46739 -0.45935 -0.45367 -0.44974 -0.44634 -0.44533 -0.43635 -0.43256 -0.43144 -0.42309 -0.41785 -0.41221 -0.40381 -0.39850 -0.39316 -0.39013 -0.38319 -0.37633 -0.37284 -0.36856 -0.36796 -0.36223 -0.34669 -0.32502 -0.30639 -0.29395 -0.28894 -0.28840 -0.28719 -0.27468 -0.26704 -0.26623 -0.26025 -0.23691 -0.06154 -0.04038 -0.02795 -0.02274 -0.00553 -0.00029 0.00174 0.00921 0.01448 0.01565 0.01815 0.02613 0.02949 0.03176 0.03391 0.03790 0.03988 0.04611 0.05017 0.05107 0.05243 0.05552 0.06108 0.06619 0.06875 0.07077 0.07403 0.07483 0.07868 0.08103 0.08757 0.09295 0.09393 0.09516 0.10278 0.10514 0.10587 0.10839 0.11606 0.11826 0.11903 0.12226 0.12527 0.12772 0.12842 0.13371 0.13554 0.13994 0.14073 0.14356 0.14972 0.15066 0.15447 0.15768 0.15919 0.16235 0.16441 0.16566 0.16865 0.17191 0.17325 0.17646 0.17979 0.18313 0.18727 0.18784 0.19172 0.19253 0.19682 0.19871 0.20133 0.20325 0.20723 0.20862 0.20984 0.21218 0.21465 0.21769 0.21993 0.22389 0.22423 0.22896 0.23265 0.23434 0.23589 0.23702 0.23999 0.24182 0.24589 0.25127 0.25274 0.25337 0.25565 0.25797 0.26118 0.26220 0.26568 0.26970 0.27288 0.27506 0.28084 0.28152 0.28243 0.28393 0.28991 0.29644 0.29698 0.29795 0.30380 0.30446 0.30631 0.30852 0.30973 0.31279 0.31605 0.31933 0.32374 0.32970 0.33354 0.33622 0.34022 0.34544 0.35182 0.35254 0.35431 0.35862 0.36476 0.36870 0.36958 0.37344 0.37975 0.38777 0.39578 0.39906 0.40516 0.41000 0.41533 0.41834 0.42251 0.42539 0.43257 0.44011 0.44446 0.45227 0.46338 0.46449 0.47242 0.47491 0.48128 0.48774 0.49404 0.50173 0.50704 0.51150 0.51380 0.52128 0.53107 0.53506 0.53636 0.53994 0.54670 0.55574 0.56026 0.56158 0.56911 0.57322 0.57743 0.57895 0.58497 0.59627 0.60090 0.60408 0.60925 0.61594 0.61891 0.62597 0.62798 0.63212 0.63519 0.64208 0.64405 0.64625 0.65099 0.65785 0.66762 0.67013 0.67260 0.67375 0.68035 0.68635 0.68920 0.69196 0.69311 0.69959 0.70395 0.70958 0.71374 0.72082 0.72247 0.72594 0.73133 0.73763 0.74569 0.75066 0.75470 0.75789 0.76380 0.76793 0.77860 0.78664 0.79271 0.80064 0.80905 0.81851 0.82651 0.83862 0.84346 0.84538 0.85031 0.85660 0.86543 0.86692 0.87597 0.87893 0.88462 0.88973 0.89531 0.89787 0.90012 0.91225 0.91438 0.91629 0.92624 0.93532 0.94100 0.94620 0.95156 0.95540 0.96211 0.96390 0.97615 0.98355 0.98770 0.99115 1.00322 1.00628 1.01554 1.02071 1.03317 1.03423 1.04532 1.05112 1.05887 1.06736 1.07663 1.08318 1.09728 1.10589 1.11382 1.12174 1.12538 1.13599 1.14336 1.16004 1.16469 1.18001 1.18594 1.18922 1.20234 1.21653 1.22350 1.23482 1.23966 1.26071 1.26565 1.27926 1.28372 1.28582 1.29853 1.30945 1.31754 1.33008 1.34422 1.34855 1.35537 1.36925 1.37683 1.39035 1.39618 1.40395 1.41712 1.41775 1.42272 1.43291 1.44691 1.45426 1.45998 1.46576 1.47347 1.47769 1.49887 1.50500 1.51432 1.52389 1.52790 1.54480 1.54840 1.55702 1.55755 1.56205 1.56671 1.57186 1.57652 1.58016 1.58574 1.58979 1.59807 1.60553 1.61242 1.61935 1.62395 1.63028 1.64351 1.65074 1.65776 1.66046 1.68573 1.69128 1.69831 1.70850 1.71017 1.71641 1.72157 1.72521 1.73546 1.74460 1.74647 1.75229 1.76896 1.77274 1.77864 1.78227 1.79083 1.80478 1.82307 1.83033 1.83577 1.84261 1.84720 1.85837 1.86707 1.87288 1.87752 1.89145 1.89600 1.90030 1.90873 1.90975 1.91596 1.92312 1.93401 1.94990 1.95482 1.96183 1.97858 1.98709 1.99565 2.00473 2.02526 2.02752 2.03884 2.05121 2.05793 2.06639 2.07535 2.08706 2.10484 2.10973 2.12608 2.12958 2.14350 2.15225 2.16064 2.16594 2.17224 2.18415 2.19048 2.20597 2.21301 2.22252 2.23863 2.24491 2.25959 2.26504 2.26897 2.29638 2.30033 2.32750 2.33480 2.34692 2.38807 2.39410 2.40305 2.41105 2.42618 2.44747 2.45859 2.46904 2.47110 2.47724 2.48232 2.48730 2.50576 2.51027 2.52623 2.53142 2.53797 2.54399 2.54923 2.55222 2.55414 2.56727 2.57063 2.58915 2.59135 2.59888 2.60495 2.61599 2.61928 2.63302 2.63850 2.65563 2.65941 2.66512 2.68164 2.69390 2.70237 2.70683 2.71795 2.73216 2.74312 2.74596 2.75403 2.76311 2.76648 2.76971 2.78791 2.79264 2.80486 2.81354 2.82273 2.82596 2.83566 2.84319 2.85437 2.86332 2.87310 2.88777 2.89289 2.90243 2.91546 2.92008 2.93072 2.93769 2.94631 2.95723 2.96976 2.99453 3.00211 3.00839 3.02647 3.03383 3.04859 3.05179 3.05681 3.06750 3.07270 3.08626 3.10467 3.10943 3.13856 3.16033 3.16457 3.17447 3.20089 3.21438 3.23264 3.24987 3.25982 3.30334 3.33396 3.35669 3.37517 3.38987 3.40395 3.43046 3.44010 3.44195 3.48242 3.51261 3.55234 3.56770 3.58458 3.61131 3.63270 3.65303 3.69995 3.78150 3.78968 3.80136 3.81771 3.82581 3.83058 3.83855 3.84252 3.85763 3.90221 3.90886 3.93690 3.98142 3.98613 3.99424 4.00319 4.03864 4.06249 4.07385 4.09778 4.14221 4.19702 4.21778 4.26714 4.28860 4.35600 4.46260 4.48454 4.51290 4.75409 4.82207 4.84797 4.95429 5.06988 5.10537 5.13714 5.23749 5.26309 5.42891 5.51918 5.71931 5.77866 5.88232 9.79648 23.54331 23.70976 23.84849 23.86936 23.88403 23.88976 23.90716 23.91381 23.93494 23.95087 23.96603 23.97585 24.01119 24.03179 24.07666 24.09512 24.14874 24.16297 25.84962 26.19332 26.66996 35.58921 35.60307 35.69021 49.91715 49.95145 50.04460 215.79185 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 0.454481 0.232589 -0.114039 -0.278695 -0.295061 -0.372473 0.047829 0.384895 0.443289 -0.377152 -0.654728 0.267967 -0.801914 0.304069 -0.568184 -0.623256 -0.282343 -0.083057 0.089496 0.143560 -0.166494 -0.491146 -0.111051 -0.300424 -0.167171 0.183294 0.176316 0.213994 0.133658 0.144922 0.271195 0.178932 0.168618 0.166573 0.177727 0.177771 0.129396 0.122412 0.132016 0.165459 0.156400 0.135963 0.150190 0.158553 0.175625 -0.00000 -0.9058 1.7603 -0.1631 1.9864 -148.3083 -147.9016 -154.3609 11.7215 -7.0103 6.6635 1.8820 2.2887 -4.1706 11.7215 -7.0103 6.6635 -53.9535 19.9774 -4.3675 14.0760 -23.4172 16.6486 -6.1494 -4.0961 -7.5168 19.8336 -10095.5211 -3653.0849 -749.2801 217.9811 -23.9676 55.2119 18.5261 -35.0340 11.3212 -2151.2100 -1832.6398 -769.1687 -7.8589 16.3954 -18.1417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-05-13T00:00:00.000 0 Wavefunction pyribencarb CONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4319524 RMSD=7.920e-09 Dipole=0.4070845,-0.6553905,-0.1245275 Quadrupole=1.1442379,3.4426445,-4.5868824,7.856216,5.2360615,-5.3525615 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.4793315545 0.5298470747 1.1316216373 0 1.6310578064 -2.6345005022 -0.9583688447 0 0.4194751045 2.7598620078 -0.9452289408 0 -0.4017024488 2.558768659 1.1667014433 0 -1.7572724918 2.3522616472 -0.6720482779 0 0.4548763962 -1.9135786111 -0.7411966684 0 4.0961516633 0.0634407677 -1.0939789369 0 -2.8954927613 0.310573135 0.2243943628 0 -1.719115386 -1.8345990541 0.1331362715 0 -1.7669555002 -0.4464301205 -0.060731332 0 -2.9028969332 1.8230683569 0.0410652511 0 -4.0169950103 -0.3675616384 0.7212000308 0 -2.8621854672 -2.475271447 0.6229011553 0 -0.4667361319 -2.5838282696 -0.1486701981 0 -4.0105634714 -1.7427411364 0.9136806593 0 -0.3426665306 -4.023419975 0.2744276948 0 3.2381061957 -0.8020419193 -0.5455183417 0 2.6083779855 -1.7666881477 -1.5307000546 0 4.7309307441 0.9410689317 -0.304274844 0 2.9597390654 -0.8319842454 0.8214329135 0 4.5138399215 0.9791969582 1.0767262898 0 3.6134177461 0.0812626109 1.6416520613 0 -0.5640568057 2.5563031054 -0.0345379332 0 5.6832844128 1.8882525083 -0.9858526546 0 1.7429910264 2.9006849622 -0.3976022363 0 -0.8793231541 0.0414441579 -0.4356645172 0 -3.807699707 2.1263026048 -0.4895527535 0 -2.9377953031 2.3002407378 1.022990066 0 -2.8759812319 -3.5454541725 0.7842952009 0 -4.8964433541 -2.2351583142 1.2938143936 0 -1.7092165811 2.2167451118 -1.6707318381 0 0.6671030697 -4.3918319691 0.1145969059 0 -0.6031978033 -4.1327789805 1.3303717401 0 -1.0340103804 -4.6465633674 -0.3012633514 0 3.3782955262 -2.433119912 -1.9270637917 0 2.173852188 -1.2067095801 -2.3633287489 0 2.2509458076 -1.5437203175 1.2201246588 0 5.0349724043 1.7039788335 1.6908603665 0 3.4177221597 0.0979999806 2.707915178 0 6.4837223891 1.3288317692 -1.4777877821 0 5.1621390521 2.4523217625 -1.7641912773 0 6.1306394992 2.5917859286 -0.2813397182 0 2.4024018831 2.9947710646 -1.2574257144 0 1.8046829889 3.7875170223 0.235521115 0 2.0084518172 2.0198035716 0.1860618163 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 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:-5.4793,.5298,1.1316;1.6311,-2.6345,-.9584;.4195,2.7599,-.9452;-.4017,2.5588,1.1667;-1.7573,2.3523,-.672;.4549,-1.9136,-.7412;4.0962,.0634,-1.094;-2.8955,.3106,.2244;-1.7191,-1.8346,.1331;-1.767,-.4464,-.0607;-2.9029,1.8231,.0411;-4.017,-.3676,.7212;-2.8622,-2.4753,.6229;-.4667,-2.5838,-.1487;-4.0106,-1.7427,.9137;-.3427,-4.0234,.2744;3.2381,-.802,-.5455;2.6084,-1.7667,-1.5307;4.7309,.9411,-.3043;2.9597,-.832,.8214;4.5138,.9792,1.0767;3.6134,.0813,1.6417;-.5641,2.5563,-.0345;5.6833,1.8883,-.9859;1.743,2.9007,-.3976;-.8793,.0414,-.4357;-3.8077,2.1263,-.4896;-2.9378,2.3002,1.023;-2.876,-3.5455,.7843;-4.8964,-2.2352,1.2938;-1.7092,2.2167,-1.6707;.6671,-4.3918,.1146;-.6032,-4.1328,1.3304;-1.034,-4.6466,-.3013;3.3783,-2.4331,-1.9271;2.1739,-1.2067,-2.3633;2.2509,-1.5437,1.2201;5.035,1.704,1.6909;3.4177,.098,2.7079;6.4837,1.3288,-1.4778;5.1621,2.4523,-1.7642;6.1306,2.5918,-.2813;2.4024,2.9948,-1.2574;1.8047,3.7875,.2355;2.0085,2.0198,.1861; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/gas/CON #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyribencarb CONF78 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 2318.8836473748 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 -0.0493627855 0.000000 8.058461 0.000000 6.639442 5.528766 0.000000 5.468096 5.968089 2.274867 0.000000 4.519750 6.035773 2.231366 2.293734 0.000000 6.685253 1.396530 4.678026 4.937175 4.805807 0.000000 9.841784 3.657043 4.561882 5.618543 6.299151 4.158359 0.000000 2.747247 5.528295 4.284396 3.487308 2.503527 4.135721 7.119148 0.000000 4.552670 3.613155 5.181266 4.701650 4.263752 2.344555 6.239046 2.448256 0.000000 4.019522 4.140036 3.980342 3.521609 2.864695 2.748107 5.975248 1.388505 1.402457 0.000000 3.082166 6.436267 3.590058 2.839769 1.449494 5.084202 7.305566 1.523583 3.845562 2.539951 0.000000 1.764148 6.313514 5.678031 4.672496 3.800648 4.952414 8.324890 1.401588 2.788955 2.383341 2.550031 0.000000 4.017336 4.766026 6.374555 5.629499 5.118867 3.630311 7.603367 2.814400 1.398907 2.404803 4.337732 2.405346 0.000000 6.038231 2.249204 5.474934 5.308553 5.128781 1.284403 5.359252 3.796788 1.486342 2.503353 5.039010 4.274675 2.518985 0.000000 2.714670 6.010632 6.584392 5.620577 4.935677 4.765287 8.544695 2.436103 2.422483 2.768335 3.834499 1.388600 1.392812 3.794039 0.000000 6.917539 2.710069 6.934071 6.642653 6.598958 2.473661 6.186928 5.030201 2.589500 3.864685 6.386757 5.202461 2.977612 1.505599 4.366189 0.000000 8.976661 2.472034 4.559782 5.241655 5.909268 3.003360 1.336455 6.281060 5.108893 5.041044 6.704268 7.377658 6.432609 4.130146 7.453683 4.885849 0.000000 8.818904 1.426820 5.061989 5.919978 6.063162 2.298361 2.398660 6.139052 4.636827 4.800774 6.762466 7.136118 5.921753 3.469013 7.055916 4.130374 1.515811 0.000000 10.318932 4.777211 4.723080 5.578947 6.650075 5.159899 1.340451 7.670681 7.035535 6.648834 7.692367 8.904511 8.377735 6.282106 9.224965 7.121969 2.307631 3.652574 0.000000 8.553871 2.860446 4.740822 4.787035 5.883885 3.144200 2.400421 5.995468 4.834322 4.823744 6.482961 6.992893 6.052653 3.968726 7.030157 4.624971 1.395328 2.555319 2.747372 0.000000 10.003420 5.050827 4.901316 5.163884 6.653598 5.305486 2.392704 7.488106 6.903444 6.540230 7.536093 8.643801 8.157516 6.245229 8.949915 7.018227 2.726167 4.239026 1.398480 2.400163 0.000000 9.118084 4.250321 4.905927 4.741814 6.273353 4.430998 2.777954 6.665367 5.863621 5.667891 6.932397 7.698823 7.036132 5.191880 7.872866 5.862450 2.388472 3.806422 2.403068 1.390710 1.391469 0.000000 5.443012 5.711080 1.355776 1.212164 1.368143 4.638689 5.390206 3.247452 4.543379 3.234820 2.452248 4.587255 5.570490 5.142319 5.591002 6.590693 5.098630 5.566965 5.542439 4.962894 5.432054 5.136802 0.000000 11.442594 6.072610 5.335639 6.489233 7.461613 6.469160 2.420872 8.806202 8.361058 7.862103 8.647619 10.104363 9.729002 7.650041 10.524402 8.535119 3.662032 4.807338 1.506215 4.252490 2.539333 3.801755 6.354570 0.000000 7.753795 5.564644 1.439243 2.676502 3.553580 4.995441 3.751301 5.348934 5.889888 4.861727 4.789359 6.716442 7.151922 5.918171 7.508945 7.262563 3.995927 4.880285 3.574435 4.110881 3.680131 3.950468 2.360696 4.110592 0.000000 4.884158 3.706199 3.055541 3.022023 2.483254 2.386536 5.018885 2.138469 2.132680 1.080040 2.737938 3.369066 3.374339 2.672948 3.848209 4.161172 4.204374 4.078297 5.683444 4.132986 5.679165 4.949904 2.566089 6.839680 3.879850 0.000000 2.823337 7.243281 4.298610 3.811958 2.070897 5.878224 8.190946 2.153768 4.520915 3.311718 1.091867 2.780123 4.827632 5.784771 4.120645 7.099944 7.630315 7.576636 8.622489 7.501225 8.545005 7.987315 3.303507 9.506932 5.605202 3.595126 0.000000 3.099274 7.010840 3.918725 2.553283 2.066276 5.690242 7.678622 2.144370 4.401582 3.176400 1.092286 2.893600 4.792839 5.597593 4.184314 6.876316 7.087040 7.336299 7.900528 6.680746 7.568019 6.944422 2.611239 8.861614 4.928324 3.386317 1.753503 0.000000 4.848314 4.917328 7.321769 6.597714 6.177014 4.010580 8.072340 3.896513 2.165496 3.398229 5.419792 3.377113 1.082372 2.756739 2.133962 2.627946 6.832041 6.213003 8.898257 6.435832 8.669916 7.483344 6.576239 10.291726 8.017761 4.282614 5.887242 5.850893 0.000000 2.830428 6.916652 7.630369 6.572716 5.896052 5.734222 9.583939 3.410016 3.406323 3.850719 4.691781 2.142250 2.155454 4.671685 1.082478 4.997391 8.462143 8.032415 10.262974 7.994476 9.946489 8.826354 6.594861 11.581452 8.562702 4.930646 4.836125 4.947675 2.461453 0.000000 4.991250 5.932915 2.313581 3.142865 1.008981 4.754672 6.218655 2.938068 4.434797 3.112545 2.123700 4.210204 5.348374 5.187093 5.258604 6.677632 5.903828 5.876136 6.705971 6.107764 6.914223 6.622885 2.025789 7.431422 3.742509 2.635536 2.409771 2.961843 6.371141 6.226266 0.000000 7.939517 2.273473 7.234036 7.110564 7.209661 2.630430 5.750520 5.900573 3.497688 4.639135 7.167656 6.205118 4.048142 2.150297 5.434775 1.086696 4.464572 3.656081 6.717885 4.292821 6.676154 5.569672 7.057944 8.112492 7.389228 4.727384 7.929372 7.655345 3.703822 6.082339 7.246212 0.000000 6.749538 3.532007 7.330260 6.696581 6.884572 3.214929 6.750528 5.120662 2.821396 4.108366 6.513298 5.118785 2.889787 2.146028 4.182828 1.093094 5.419261 4.909006 7.541149 4.883522 7.237452 5.969497 6.827029 9.007640 7.613154 4.540844 7.263406 6.850443 2.410123 4.694066 7.109596 1.777324 0.000000 6.972034 3.403347 7.575120 7.380484 7.045860 3.143172 7.009358 5.321150 2.926639 4.270384 6.742853 5.315401 2.985098 2.144752 4.332221 1.094388 5.752476 4.803352 8.028461 5.635734 8.020391 6.908390 7.223108 9.396517 8.042511 4.692484 7.321238 7.323669 2.404940 4.824680 7.031099 1.769637 1.764031 0.000000 9.828138 2.007925 6.056870 6.984176 7.130848 3.197277 2.728033 7.177537 5.530484 5.822692 7.838498 8.122201 6.741491 4.239064 7.946174 4.606645 2.142134 1.092707 3.980982 3.208280 4.685736 4.371857 6.634617 4.987295 5.784717 5.145392 8.630950 8.426181 6.906861 8.881697 6.897081 3.918609 5.417750 5.197211 0.000000 8.590782 2.075361 4.563172 5.768312 5.566008 2.466952 2.630545 5.890392 4.667095 4.627088 6.382323 6.967430 5.990701 3.711317 7.019481 4.607004 2.144954 1.093462 3.923176 3.301627 4.699756 4.446470 5.203814 4.877740 4.573884 3.820426 7.099223 7.063625 6.393597 8.026299 5.222830 4.307599 5.469672 5.135668 1.773441 0.000000 8.004043 2.513940 5.154014 4.885674 5.901255 2.685040 3.367911 5.560190 4.126444 4.357542 6.267978 6.396824 5.231498 3.215777 6.272162 3.710806 2.154546 2.782896 3.827309 1.080699 3.392103 2.162079 5.129192 5.331578 4.756868 3.879815 7.286923 6.460490 5.521075 7.181134 6.179081 3.441292 3.855064 4.767934 3.459298 3.600091 0.000000 10.594429 6.117798 5.419102 5.528367 7.220679 6.322887 3.365721 8.184399 7.782399 7.345649 8.108377 9.336468 8.998432 7.213734 9.711107 7.983006 3.809233 5.320934 2.157554 3.390222 1.083535 2.157880 5.920522 2.760264 4.078103 6.501155 9.117314 8.022880 9.537379 10.691467 7.552967 7.663015 8.123217 9.007247 5.740169 5.752788 4.303481 0.000000 9.045925 4.909212 5.424063 4.797784 6.579241 4.972049 3.862106 6.787470 6.062304 5.902770 7.073767 7.709657 7.099736 5.517363 7.860473 6.086747 3.380409 4.700847 3.392428 2.152541 2.153778 1.084202 5.423916 4.688464 4.505997 5.324462 8.157483 6.934078 7.522352 8.750352 7.067328 5.869395 5.997075 7.168261 5.281207 5.382099 2.504023 2.495810 0.000000 12.270373 6.286983 6.253524 7.477643 8.343298 6.884967 2.729289 9.586655 8.938060 8.557645 9.521544 10.861785 10.306798 8.086058 11.193021 8.849658 3.992965 4.960175 2.144708 4.730116 3.244722 4.418821 7.298003 1.093459 5.109996 7.547041 10.369471 9.796046 10.792578 12.243038 8.243171 8.312325 9.377600 9.675012 4.898755 5.078202 5.783311 3.504275 5.332487 0.000000 11.194755 6.244489 4.822670 6.289499 7.005786 6.501225 2.700420 8.571289 8.326416 7.701746 8.288529 9.918942 9.714380 7.723791 10.435901 8.740371 3.972147 4.937232 2.145037 4.724689 3.265149 4.429473 5.982628 1.093425 3.709335 6.639019 9.065815 8.567406 10.347921 11.510819 6.876028 8.401050 9.283263 9.535544 5.203476 4.762072 5.774906 3.537453 5.346546 1.758078 0.000000 11.876004 6.929551 5.752078 6.690994 7.901214 7.261134 3.345453 9.323667 9.021271 8.464717 9.071916 10.617783 10.361642 8.386295 11.093250 9.272191 4.467058 5.741387 2.164388 4.795093 2.656845 4.041909 6.699338 1.091524 4.400045 7.461075 9.951413 9.166394 10.950822 12.139895 7.970847 8.875692 9.652044 10.184611 5.960997 5.866806 5.865904 2.424513 4.744948 1.775164 1.776596 0.000000 8.596809 5.689737 2.021051 3.732223 4.249515 5.305775 3.389425 6.121143 6.499491 5.536920 5.586158 7.511917 7.821309 6.370405 8.263404 7.690057 3.952341 4.773741 3.247805 4.390482 3.737509 4.284827 3.238454 3.473086 1.087645 4.490785 6.317375 5.848109 8.648959 9.334566 4.204944 7.710747 8.156733 8.432862 5.555428 4.350597 5.172920 4.158000 5.014587 4.413739 2.857833 3.874906 0.000000 8.029463 6.534358 2.090226 2.691664 3.946032 5.939566 4.570245 5.846445 6.635950 5.547132 5.104721 7.168856 7.819990 6.775027 8.053617 8.100825 4.871219 5.883422 4.117836 4.797628 3.991719 4.357183 2.683235 4.488041 1.091385 4.656978 5.897814 5.032216 8.716779 9.071808 4.295185 8.258962 8.350310 8.915157 6.771215 5.642039 5.439732 4.110221 4.725163 5.556435 4.129662 4.517833 1.792932 0.000000 7.692916 4.807774 2.086229 2.657251 3.876540 4.329538 3.134382 5.193420 5.362274 4.516294 4.917426 6.503222 6.642261 5.237559 7.135455 6.485069 3.163870 4.200560 2.969173 3.072676 2.855366 2.907335 2.637100 3.859415 1.089534 3.555235 5.856229 5.024386 7.428840 8.185927 4.160232 6.550832 6.781182 7.344012 5.115691 4.115475 3.718439 3.394700 3.469743 4.824301 3.733136 4.187847 1.785893 1.780106 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:5.5338,-1.0489,.3928;-1.4511,2.7993,-.7653;-.7538,-2.6812,-.9797;.3308,-2.61,1.0187;1.4684,-2.4795,-.9688;-.3295,1.9694,-.7042;-4.1548,.34,-.6381;2.8912,-.5732,-.1884;1.9171,1.6713,-.1035;1.8119,.29,-.3222;2.7358,-2.0749,-.3934;4.1226,-.0125,.1775;3.1654,2.193,.2521;.715,2.5379,-.2191;4.2673,1.3522,.3895;.7773,3.9714,.2372;-3.1602,1.1097,-.186;-2.5667,2.0386,-1.2265;-4.7687,-.4967,.2103;-2.7177,1.0789,1.1369;-4.3914,-.5901,1.5537;-3.3499,.2077,2.0174;.3469,-2.5912,-.1932;-5.8802,-1.3358,-.3636;-2.0091,-2.7157,-.2765;.8441,-.1056,-.5929;3.5379,-2.445,-1.0351;2.8441,-2.5785,.5697;3.298,3.253,.4263;5.2344,1.7524,.6657;1.3133,-2.3144,-1.952;-.2057,4.4337,.2074;1.1721,4.0293,1.2548;1.4492,4.5441,-.4095;-3.3134,2.7821,-1.5159;-2.2896,1.4633,-2.1142;-1.9029,1.713,1.4564;-4.9,-1.2804,2.2162;-3.0297,.1457,3.0514;-6.6785,-.6937,-.7456;-5.5113,-1.9244,-1.208;-6.3029,-2.014,.38;-2.7731,-2.7274,-1.0505;-2.0763,-3.6094,.3463;-2.1192,-1.8298,.3481; 0.3142969 0.1235518 0.0964918 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= 1.56D-06 NBF= 678 NBsUse= 674 1.00D-06 EigRej= 9.24D-07 NBFU= 674 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= 693 693 693 693 693 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.43195244897 -1548.43195244879 0.000000000181 -1548.43195245 2 1.542870842424e+03 -8.268301884563e+03 2.858164805100e+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 4.4011 281.71 0.3712 0.000 95 96 0.67476 95 97 -0.13637 -1548.27021573 2 Singlet-A 4.6655 265.74 0.0003 0.000 91 96 0.17864 92 96 0.11380 93 96 0.46471 95 97 -0.13694 95 98 -0.44579 3 Singlet-A 4.7468 261.19 0.0814 0.000 92 96 0.25896 92 97 -0.36403 93 97 0.15441 94 96 -0.11199 95 96 0.14541 95 97 0.47487 4 Singlet-A 4.8041 258.08 0.0172 0.000 88 96 0.22476 90 96 0.14376 92 96 0.12750 94 96 0.61922 5 Singlet-A 4.8755 254.30 0.0047 0.000 92 96 -0.33818 92 97 0.31519 93 96 0.15944 94 96 0.12873 95 97 0.46527 6 Singlet-A 5.0453 245.74 0.0221 0.000 91 96 0.55685 92 96 -0.16048 93 96 -0.34708 95 98 -0.17740 7 Singlet-A 5.0765 244.23 0.0027 0.000 88 96 0.47716 90 96 0.27441 92 96 0.20337 92 97 0.23251 94 96 -0.25370 8 Singlet-A 5.1772 239.48 0.0004 0.000 92 99 -0.34658 93 99 0.13644 95 99 0.57426 9 Singlet-A 5.2094 238.00 0.0120 0.000 88 96 -0.20664 90 96 -0.18356 92 96 0.44241 92 97 0.34125 93 96 -0.18315 93 97 -0.11311 94 97 -0.15317 10 Singlet-A 5.2746 235.06 0.0542 0.000 87 99 -0.23355 88 96 -0.10170 94 97 0.61660 PT21226.300S 2022-05-13T20:30:34.000 -101.56094 -19.17707 -19.16422 -19.09855 -14.36700 -14.34487 -14.31262 -10.31950 -10.24666 -10.23088 -10.23045 -10.22402 -10.22327 -10.22172 -10.21951 -10.20503 -10.20264 -10.19708 -10.19611 -10.19458 -10.18685 -10.18493 -10.18376 -10.18317 -10.17256 -9.47558 -7.24002 -7.23053 -7.23010 -1.11123 -1.10316 -1.01961 -0.95650 -0.94253 -0.91054 -0.89586 -0.84577 -0.81175 -0.80149 -0.79112 -0.76092 -0.74540 -0.73051 -0.71760 -0.69420 -0.68962 -0.63554 -0.62591 -0.62079 -0.60301 -0.59233 -0.56547 -0.55452 -0.53471 -0.52154 -0.51517 -0.50647 -0.49531 -0.48899 -0.48516 -0.47255 -0.46739 -0.45935 -0.45367 -0.44974 -0.44634 -0.44533 -0.43635 -0.43256 -0.43144 -0.42309 -0.41785 -0.41221 -0.40381 -0.39850 -0.39316 -0.39013 -0.38319 -0.37633 -0.37284 -0.36856 -0.36796 -0.36223 -0.34669 -0.32502 -0.30639 -0.29395 -0.28894 -0.28840 -0.28719 -0.27468 -0.26704 -0.26623 -0.26025 -0.23691 -0.06154 -0.04038 -0.02795 -0.02274 -0.00553 -0.00029 0.00174 0.00921 0.01448 0.01565 0.01815 0.02613 0.02949 0.03176 0.03391 0.03790 0.03988 0.04611 0.05017 0.05107 0.05243 0.05552 0.06108 0.06619 0.06875 0.07077 0.07403 0.07483 0.07868 0.08103 0.08757 0.09295 0.09393 0.09516 0.10278 0.10514 0.10587 0.10839 0.11606 0.11826 0.11903 0.12226 0.12527 0.12772 0.12842 0.13371 0.13554 0.13994 0.14073 0.14356 0.14972 0.15066 0.15447 0.15768 0.15919 0.16235 0.16441 0.16566 0.16865 0.17191 0.17325 0.17646 0.17979 0.18313 0.18727 0.18784 0.19172 0.19253 0.19682 0.19871 0.20133 0.20325 0.20723 0.20862 0.20984 0.21218 0.21465 0.21769 0.21993 0.22389 0.22423 0.22896 0.23265 0.23434 0.23589 0.23702 0.23999 0.24182 0.24589 0.25127 0.25274 0.25337 0.25565 0.25797 0.26118 0.26220 0.26568 0.26970 0.27288 0.27506 0.28084 0.28152 0.28243 0.28393 0.28991 0.29644 0.29698 0.29795 0.30380 0.30446 0.30631 0.30852 0.30973 0.31279 0.31605 0.31933 0.32374 0.32970 0.33354 0.33622 0.34022 0.34544 0.35182 0.35254 0.35431 0.35862 0.36476 0.36870 0.36958 0.37344 0.37975 0.38777 0.39578 0.39906 0.40516 0.41000 0.41533 0.41834 0.42251 0.42539 0.43257 0.44011 0.44446 0.45227 0.46338 0.46449 0.47242 0.47491 0.48128 0.48774 0.49404 0.50173 0.50704 0.51150 0.51380 0.52128 0.53107 0.53506 0.53636 0.53994 0.54670 0.55574 0.56026 0.56158 0.56911 0.57322 0.57743 0.57895 0.58497 0.59627 0.60090 0.60408 0.60925 0.61594 0.61891 0.62597 0.62798 0.63212 0.63519 0.64208 0.64405 0.64625 0.65099 0.65785 0.66762 0.67013 0.67260 0.67375 0.68035 0.68635 0.68920 0.69196 0.69311 0.69959 0.70395 0.70958 0.71374 0.72082 0.72247 0.72594 0.73133 0.73763 0.74569 0.75066 0.75470 0.75789 0.76380 0.76793 0.77860 0.78664 0.79271 0.80064 0.80905 0.81851 0.82651 0.83862 0.84346 0.84538 0.85031 0.85660 0.86543 0.86692 0.87597 0.87893 0.88462 0.88973 0.89531 0.89787 0.90012 0.91225 0.91438 0.91629 0.92624 0.93532 0.94100 0.94620 0.95156 0.95540 0.96211 0.96390 0.97615 0.98355 0.98770 0.99115 1.00322 1.00628 1.01554 1.02071 1.03317 1.03423 1.04532 1.05112 1.05887 1.06736 1.07663 1.08318 1.09728 1.10589 1.11382 1.12174 1.12538 1.13599 1.14336 1.16004 1.16469 1.18001 1.18594 1.18922 1.20234 1.21653 1.22350 1.23482 1.23966 1.26071 1.26565 1.27926 1.28372 1.28582 1.29853 1.30945 1.31754 1.33008 1.34422 1.34855 1.35537 1.36925 1.37683 1.39035 1.39618 1.40395 1.41712 1.41775 1.42272 1.43291 1.44691 1.45426 1.45998 1.46576 1.47347 1.47769 1.49887 1.50500 1.51432 1.52389 1.52790 1.54480 1.54840 1.55702 1.55755 1.56205 1.56671 1.57186 1.57652 1.58016 1.58574 1.58979 1.59807 1.60553 1.61242 1.61935 1.62395 1.63028 1.64351 1.65074 1.65776 1.66046 1.68573 1.69128 1.69831 1.70850 1.71017 1.71641 1.72157 1.72521 1.73546 1.74460 1.74647 1.75229 1.76896 1.77274 1.77864 1.78227 1.79083 1.80478 1.82307 1.83033 1.83577 1.84261 1.84720 1.85837 1.86707 1.87288 1.87752 1.89145 1.89600 1.90030 1.90873 1.90975 1.91596 1.92312 1.93401 1.94990 1.95482 1.96183 1.97858 1.98709 1.99565 2.00473 2.02526 2.02752 2.03884 2.05121 2.05793 2.06639 2.07535 2.08706 2.10484 2.10973 2.12608 2.12958 2.14350 2.15225 2.16064 2.16594 2.17224 2.18415 2.19048 2.20597 2.21301 2.22252 2.23863 2.24491 2.25959 2.26504 2.26897 2.29638 2.30033 2.32750 2.33480 2.34692 2.38807 2.39410 2.40305 2.41105 2.42618 2.44747 2.45859 2.46904 2.47110 2.47724 2.48232 2.48730 2.50576 2.51027 2.52623 2.53142 2.53797 2.54399 2.54923 2.55222 2.55414 2.56727 2.57063 2.58915 2.59135 2.59888 2.60495 2.61599 2.61928 2.63302 2.63850 2.65563 2.65941 2.66512 2.68164 2.69390 2.70237 2.70683 2.71795 2.73216 2.74312 2.74596 2.75403 2.76311 2.76648 2.76971 2.78791 2.79264 2.80486 2.81354 2.82273 2.82596 2.83566 2.84319 2.85437 2.86332 2.87310 2.88777 2.89289 2.90243 2.91546 2.92008 2.93072 2.93769 2.94631 2.95723 2.96976 2.99453 3.00211 3.00839 3.02647 3.03383 3.04859 3.05179 3.05681 3.06750 3.07270 3.08626 3.10467 3.10943 3.13856 3.16033 3.16457 3.17447 3.20089 3.21438 3.23264 3.24987 3.25982 3.30334 3.33396 3.35669 3.37517 3.38987 3.40395 3.43046 3.44010 3.44195 3.48242 3.51261 3.55234 3.56770 3.58458 3.61131 3.63270 3.65303 3.69995 3.78150 3.78968 3.80136 3.81771 3.82581 3.83058 3.83855 3.84252 3.85763 3.90221 3.90886 3.93690 3.98142 3.98613 3.99424 4.00319 4.03864 4.06249 4.07385 4.09778 4.14221 4.19702 4.21778 4.26714 4.28860 4.35600 4.46260 4.48454 4.51290 4.75409 4.82207 4.84797 4.95429 5.06988 5.10537 5.13714 5.23749 5.26309 5.42891 5.51918 5.71931 5.77866 5.88232 9.79648 23.54331 23.70976 23.84849 23.86936 23.88403 23.88976 23.90716 23.91381 23.93494 23.95087 23.96603 23.97585 24.01119 24.03179 24.07666 24.09512 24.14874 24.16297 25.84962 26.19332 26.66996 35.58921 35.60307 35.69021 49.91715 49.95145 50.04460 215.79185 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 0.454481 0.232589 -0.114040 -0.278695 -0.295061 -0.372473 0.047828 0.384895 0.443290 -0.377152 -0.654728 0.267967 -0.801914 0.304069 -0.568184 -0.623256 -0.282343 -0.083057 0.089496 0.143560 -0.166493 -0.491146 -0.111051 -0.300424 -0.167171 0.183294 0.176316 0.213994 0.133658 0.144922 0.271195 0.178932 0.168618 0.166573 0.177727 0.177771 0.129396 0.122412 0.132016 0.165459 0.156400 0.135963 0.150190 0.158553 0.175625 -0.00000 -0.9058 1.7603 -0.1631 1.9864 -148.3083 -147.9016 -154.3609 11.7215 -7.0103 6.6635 1.8819 2.2887 -4.1706 11.7215 -7.0103 6.6635 -53.9535 19.9775 -4.3675 14.0761 -23.4172 16.6487 -6.1494 -4.0961 -7.5168 19.8336 -10095.5214 -3653.0849 -749.2801 217.9811 -23.9678 55.2120 18.5261 -35.0340 11.3212 -2151.2100 -1832.6397 -769.1687 -7.8589 16.3954 -18.1417 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-ESTREMERA APULGAR 2022-05-13T00:00:00.000 0 Electronic spectrum pyribencarbCONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4319524 RMSD=4.685e-09 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.4793315545 0.5298470747 1.1316216373 0 1.6310578064 -2.6345005022 -0.9583688447 0 0.4194751045 2.7598620078 -0.9452289408 0 -0.4017024488 2.558768659 1.1667014433 0 -1.7572724918 2.3522616472 -0.6720482779 0 0.4548763962 -1.9135786111 -0.7411966684 0 4.0961516633 0.0634407677 -1.0939789369 0 -2.8954927613 0.310573135 0.2243943628 0 -1.719115386 -1.8345990541 0.1331362715 0 -1.7669555002 -0.4464301205 -0.060731332 0 -2.9028969332 1.8230683569 0.0410652511 0 -4.0169950103 -0.3675616384 0.7212000308 0 -2.8621854672 -2.475271447 0.6229011553 0 -0.4667361319 -2.5838282696 -0.1486701981 0 -4.0105634714 -1.7427411364 0.9136806593 0 -0.3426665306 -4.023419975 0.2744276948 0 3.2381061957 -0.8020419193 -0.5455183417 0 2.6083779855 -1.7666881477 -1.5307000546 0 4.7309307441 0.9410689317 -0.304274844 0 2.9597390654 -0.8319842454 0.8214329135 0 4.5138399215 0.9791969582 1.0767262898 0 3.6134177461 0.0812626109 1.6416520613 0 -0.5640568057 2.5563031054 -0.0345379332 0 5.6832844128 1.8882525083 -0.9858526546 0 1.7429910264 2.9006849622 -0.3976022363 0 -0.8793231541 0.0414441579 -0.4356645172 0 -3.807699707 2.1263026048 -0.4895527535 0 -2.9377953031 2.3002407378 1.022990066 0 -2.8759812319 -3.5454541725 0.7842952009 0 -4.8964433541 -2.2351583142 1.2938143936 0 -1.7092165811 2.2167451118 -1.6707318381 0 0.6671030697 -4.3918319691 0.1145969059 0 -0.6031978033 -4.1327789805 1.3303717401 0 -1.0340103804 -4.6465633674 -0.3012633514 0 3.3782955262 -2.433119912 -1.9270637917 0 2.173852188 -1.2067095801 -2.3633287489 0 2.2509458076 -1.5437203175 1.2201246588 0 5.0349724043 1.7039788335 1.6908603665 0 3.4177221597 0.0979999806 2.707915178 0 6.4837223891 1.3288317692 -1.4777877821 0 5.1621390521 2.4523217625 -1.7641912773 0 6.1306394992 2.5917859286 -0.2813397182 0 2.4024018831 2.9947710646 -1.2574257144 0 1.8046829889 3.7875170223 0.235521115 0 2.0084518172 2.0198035716 0.1860618163 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 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:-5.4793,.5298,1.1316;1.6311,-2.6345,-.9584;.4195,2.7599,-.9452;-.4017,2.5588,1.1667;-1.7573,2.3523,-.672;.4549,-1.9136,-.7412;4.0962,.0634,-1.094;-2.8955,.3106,.2244;-1.7191,-1.8346,.1331;-1.767,-.4464,-.0607;-2.9029,1.8231,.0411;-4.017,-.3676,.7212;-2.8622,-2.4753,.6229;-.4667,-2.5838,-.1487;-4.0106,-1.7427,.9137;-.3427,-4.0234,.2744;3.2381,-.802,-.5455;2.6084,-1.7667,-1.5307;4.7309,.9411,-.3043;2.9597,-.832,.8214;4.5138,.9792,1.0767;3.6134,.0813,1.6417;-.5641,2.5563,-.0345;5.6833,1.8883,-.9859;1.743,2.9007,-.3976;-.8793,.0414,-.4357;-3.8077,2.1263,-.4896;-2.9378,2.3002,1.023;-2.876,-3.5455,.7843;-4.8964,-2.2352,1.2938;-1.7092,2.2167,-1.6707;.6671,-4.3918,.1146;-.6032,-4.1328,1.3304;-1.034,-4.6466,-.3013;3.3783,-2.4331,-1.9271;2.1739,-1.2067,-2.3633;2.2509,-1.5437,1.2201;5.035,1.704,1.6909;3.4177,.098,2.7079;6.4837,1.3288,-1.4778;5.1621,2.4523,-1.7642;6.1306,2.5918,-.2813;2.4024,2.9948,-1.2574;1.8047,3.7875,.2355;2.0085,2.0198,.1861; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/pyribencarb/gas/CON #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyribencarb CONF78 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 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 2318.8836473748 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 -0.0493627855 0.000000 8.058461 0.000000 6.639442 5.528766 0.000000 5.468096 5.968089 2.274867 0.000000 4.519750 6.035773 2.231366 2.293734 0.000000 6.685253 1.396530 4.678026 4.937175 4.805807 0.000000 9.841784 3.657043 4.561882 5.618543 6.299151 4.158359 0.000000 2.747247 5.528295 4.284396 3.487308 2.503527 4.135721 7.119148 0.000000 4.552670 3.613155 5.181266 4.701650 4.263752 2.344555 6.239046 2.448256 0.000000 4.019522 4.140036 3.980342 3.521609 2.864695 2.748107 5.975248 1.388505 1.402457 0.000000 3.082166 6.436267 3.590058 2.839769 1.449494 5.084202 7.305566 1.523583 3.845562 2.539951 0.000000 1.764148 6.313514 5.678031 4.672496 3.800648 4.952414 8.324890 1.401588 2.788955 2.383341 2.550031 0.000000 4.017336 4.766026 6.374555 5.629499 5.118867 3.630311 7.603367 2.814400 1.398907 2.404803 4.337732 2.405346 0.000000 6.038231 2.249204 5.474934 5.308553 5.128781 1.284403 5.359252 3.796788 1.486342 2.503353 5.039010 4.274675 2.518985 0.000000 2.714670 6.010632 6.584392 5.620577 4.935677 4.765287 8.544695 2.436103 2.422483 2.768335 3.834499 1.388600 1.392812 3.794039 0.000000 6.917539 2.710069 6.934071 6.642653 6.598958 2.473661 6.186928 5.030201 2.589500 3.864685 6.386757 5.202461 2.977612 1.505599 4.366189 0.000000 8.976661 2.472034 4.559782 5.241655 5.909268 3.003360 1.336455 6.281060 5.108893 5.041044 6.704268 7.377658 6.432609 4.130146 7.453683 4.885849 0.000000 8.818904 1.426820 5.061989 5.919978 6.063162 2.298361 2.398660 6.139052 4.636827 4.800774 6.762466 7.136118 5.921753 3.469013 7.055916 4.130374 1.515811 0.000000 10.318932 4.777211 4.723080 5.578947 6.650075 5.159899 1.340451 7.670681 7.035535 6.648834 7.692367 8.904511 8.377735 6.282106 9.224965 7.121969 2.307631 3.652574 0.000000 8.553871 2.860446 4.740822 4.787035 5.883885 3.144200 2.400421 5.995468 4.834322 4.823744 6.482961 6.992893 6.052653 3.968726 7.030157 4.624971 1.395328 2.555319 2.747372 0.000000 10.003420 5.050827 4.901316 5.163884 6.653598 5.305486 2.392704 7.488106 6.903444 6.540230 7.536093 8.643801 8.157516 6.245229 8.949915 7.018227 2.726167 4.239026 1.398480 2.400163 0.000000 9.118084 4.250321 4.905927 4.741814 6.273353 4.430998 2.777954 6.665367 5.863621 5.667891 6.932397 7.698823 7.036132 5.191880 7.872866 5.862450 2.388472 3.806422 2.403068 1.390710 1.391469 0.000000 5.443012 5.711080 1.355776 1.212164 1.368143 4.638689 5.390206 3.247452 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8.545005 7.987315 3.303507 9.506932 5.605202 3.595126 0.000000 3.099274 7.010840 3.918725 2.553283 2.066276 5.690242 7.678622 2.144370 4.401582 3.176400 1.092286 2.893600 4.792839 5.597593 4.184314 6.876316 7.087040 7.336299 7.900528 6.680746 7.568019 6.944422 2.611239 8.861614 4.928324 3.386317 1.753503 0.000000 4.848314 4.917328 7.321769 6.597714 6.177014 4.010580 8.072340 3.896513 2.165496 3.398229 5.419792 3.377113 1.082372 2.756739 2.133962 2.627946 6.832041 6.213003 8.898257 6.435832 8.669916 7.483344 6.576239 10.291726 8.017761 4.282614 5.887242 5.850893 0.000000 2.830428 6.916652 7.630369 6.572716 5.896052 5.734222 9.583939 3.410016 3.406323 3.850719 4.691781 2.142250 2.155454 4.671685 1.082478 4.997391 8.462143 8.032415 10.262974 7.994476 9.946489 8.826354 6.594861 11.581452 8.562702 4.930646 4.836125 4.947675 2.461453 0.000000 4.991250 5.932915 2.313581 3.142865 1.008981 4.754672 6.218655 2.938068 4.434797 3.112545 2.123700 4.210204 5.348374 5.187093 5.258604 6.677632 5.903828 5.876136 6.705971 6.107764 6.914223 6.622885 2.025789 7.431422 3.742509 2.635536 2.409771 2.961843 6.371141 6.226266 0.000000 7.939517 2.273473 7.234036 7.110564 7.209661 2.630430 5.750520 5.900573 3.497688 4.639135 7.167656 6.205118 4.048142 2.150297 5.434775 1.086696 4.464572 3.656081 6.717885 4.292821 6.676154 5.569672 7.057944 8.112492 7.389228 4.727384 7.929372 7.655345 3.703822 6.082339 7.246212 0.000000 6.749538 3.532007 7.330260 6.696581 6.884572 3.214929 6.750528 5.120662 2.821396 4.108366 6.513298 5.118785 2.889787 2.146028 4.182828 1.093094 5.419261 4.909006 7.541149 4.883522 7.237452 5.969497 6.827029 9.007640 7.613154 4.540844 7.263406 6.850443 2.410123 4.694066 7.109596 1.777324 0.000000 6.972034 3.403347 7.575120 7.380484 7.045860 3.143172 7.009358 5.321150 2.926639 4.270384 6.742853 5.315401 2.985098 2.144752 4.332221 1.094388 5.752476 4.803352 8.028461 5.635734 8.020391 6.908390 7.223108 9.396517 8.042511 4.692484 7.321238 7.323669 2.404940 4.824680 7.031099 1.769637 1.764031 0.000000 9.828138 2.007925 6.056870 6.984176 7.130848 3.197277 2.728033 7.177537 5.530484 5.822692 7.838498 8.122201 6.741491 4.239064 7.946174 4.606645 2.142134 1.092707 3.980982 3.208280 4.685736 4.371857 6.634617 4.987295 5.784717 5.145392 8.630950 8.426181 6.906861 8.881697 6.897081 3.918609 5.417750 5.197211 0.000000 8.590782 2.075361 4.563172 5.768312 5.566008 2.466952 2.630545 5.890392 4.667095 4.627088 6.382323 6.967430 5.990701 3.711317 7.019481 4.607004 2.144954 1.093462 3.923176 3.301627 4.699756 4.446470 5.203814 4.877740 4.573884 3.820426 7.099223 7.063625 6.393597 8.026299 5.222830 4.307599 5.469672 5.135668 1.773441 0.000000 8.004043 2.513940 5.154014 4.885674 5.901255 2.685040 3.367911 5.560190 4.126444 4.357542 6.267978 6.396824 5.231498 3.215777 6.272162 3.710806 2.154546 2.782896 3.827309 1.080699 3.392103 2.162079 5.129192 5.331578 4.756868 3.879815 7.286923 6.460490 5.521075 7.181134 6.179081 3.441292 3.855064 4.767934 3.459298 3.600091 0.000000 10.594429 6.117798 5.419102 5.528367 7.220679 6.322887 3.365721 8.184399 7.782399 7.345649 8.108377 9.336468 8.998432 7.213734 9.711107 7.983006 3.809233 5.320934 2.157554 3.390222 1.083535 2.157880 5.920522 2.760264 4.078103 6.501155 9.117314 8.022880 9.537379 10.691467 7.552967 7.663015 8.123217 9.007247 5.740169 5.752788 4.303481 0.000000 9.045925 4.909212 5.424063 4.797784 6.579241 4.972049 3.862106 6.787470 6.062304 5.902770 7.073767 7.709657 7.099736 5.517363 7.860473 6.086747 3.380409 4.700847 3.392428 2.152541 2.153778 1.084202 5.423916 4.688464 4.505997 5.324462 8.157483 6.934078 7.522352 8.750352 7.067328 5.869395 5.997075 7.168261 5.281207 5.382099 2.504023 2.495810 0.000000 12.270373 6.286983 6.253524 7.477643 8.343298 6.884967 2.729289 9.586655 8.938060 8.557645 9.521544 10.861785 10.306798 8.086058 11.193021 8.849658 3.992965 4.960175 2.144708 4.730116 3.244722 4.418821 7.298003 1.093459 5.109996 7.547041 10.369471 9.796046 10.792578 12.243038 8.243171 8.312325 9.377600 9.675012 4.898755 5.078202 5.783311 3.504275 5.332487 0.000000 11.194755 6.244489 4.822670 6.289499 7.005786 6.501225 2.700420 8.571289 8.326416 7.701746 8.288529 9.918942 9.714380 7.723791 10.435901 8.740371 3.972147 4.937232 2.145037 4.724689 3.265149 4.429473 5.982628 1.093425 3.709335 6.639019 9.065815 8.567406 10.347921 11.510819 6.876028 8.401050 9.283263 9.535544 5.203476 4.762072 5.774906 3.537453 5.346546 1.758078 0.000000 11.876004 6.929551 5.752078 6.690994 7.901214 7.261134 3.345453 9.323667 9.021271 8.464717 9.071916 10.617783 10.361642 8.386295 11.093250 9.272191 4.467058 5.741387 2.164388 4.795093 2.656845 4.041909 6.699338 1.091524 4.400045 7.461075 9.951413 9.166394 10.950822 12.139895 7.970847 8.875692 9.652044 10.184611 5.960997 5.866806 5.865904 2.424513 4.744948 1.775164 1.776596 0.000000 8.596809 5.689737 2.021051 3.732223 4.249515 5.305775 3.389425 6.121143 6.499491 5.536920 5.586158 7.511917 7.821309 6.370405 8.263404 7.690057 3.952341 4.773741 3.247805 4.390482 3.737509 4.284827 3.238454 3.473086 1.087645 4.490785 6.317375 5.848109 8.648959 9.334566 4.204944 7.710747 8.156733 8.432862 5.555428 4.350597 5.172920 4.158000 5.014587 4.413739 2.857833 3.874906 0.000000 8.029463 6.534358 2.090226 2.691664 3.946032 5.939566 4.570245 5.846445 6.635950 5.547132 5.104721 7.168856 7.819990 6.775027 8.053617 8.100825 4.871219 5.883422 4.117836 4.797628 3.991719 4.357183 2.683235 4.488041 1.091385 4.656978 5.897814 5.032216 8.716779 9.071808 4.295185 8.258962 8.350310 8.915157 6.771215 5.642039 5.439732 4.110221 4.725163 5.556435 4.129662 4.517833 1.792932 0.000000 7.692916 4.807774 2.086229 2.657251 3.876540 4.329538 3.134382 5.193420 5.362274 4.516294 4.917426 6.503222 6.642261 5.237559 7.135455 6.485069 3.163870 4.200560 2.969173 3.072676 2.855366 2.907335 2.637100 3.859415 1.089534 3.555235 5.856229 5.024386 7.428840 8.185927 4.160232 6.550832 6.781182 7.344012 5.115691 4.115475 3.718439 3.394700 3.469743 4.824301 3.733136 4.187847 1.785893 1.780106 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:5.5338,-1.0489,.3928;-1.4511,2.7993,-.7653;-.7538,-2.6812,-.9797;.3308,-2.61,1.0187;1.4684,-2.4795,-.9688;-.3295,1.9694,-.7042;-4.1548,.34,-.6381;2.8912,-.5732,-.1884;1.9171,1.6713,-.1035;1.8119,.29,-.3222;2.7358,-2.0749,-.3934;4.1226,-.0125,.1775;3.1654,2.193,.2521;.715,2.5379,-.2191;4.2673,1.3522,.3895;.7773,3.9714,.2372;-3.1602,1.1097,-.186;-2.5667,2.0386,-1.2265;-4.7687,-.4967,.2103;-2.7177,1.0789,1.1369;-4.3914,-.5901,1.5537;-3.3499,.2077,2.0174;.3469,-2.5912,-.1932;-5.8802,-1.3358,-.3636;-2.0091,-2.7157,-.2765;.8441,-.1056,-.5929;3.5379,-2.445,-1.0351;2.8441,-2.5785,.5697;3.298,3.253,.4263;5.2344,1.7524,.6657;1.3133,-2.3144,-1.952;-.2057,4.4337,.2074;1.1721,4.0293,1.2548;1.4492,4.5441,-.4095;-3.3134,2.7821,-1.5159;-2.2896,1.4633,-2.1142;-1.9029,1.713,1.4564;-4.9,-1.2804,2.2162;-3.0297,.1457,3.0514;-6.6785,-.6937,-.7456;-5.5113,-1.9244,-1.208;-6.3029,-2.014,.38;-2.7731,-2.7274,-1.0505;-2.0763,-3.6094,.3463;-2.1192,-1.8298,.3481; 0.3142969 0.1235518 0.0964918 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= 1.07D-06 NBF= 1163 NBsUse= 1158 1.00D-06 EigRej= 7.73D-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= 1283 1283 1283 1283 1283 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.43752420124 -1548.51235448678 -0.074830285544 -1548.51228372411 0.000070762675 -1548.51275088459 -0.000467160485 -1548.51280112108 -0.000050236491 -1548.51281056655 -0.000009445470 -1548.51281145443 -0.000000887878 -1548.51281152727 -0.000000072838 -1548.51281154007 -0.000000012804 -1548.51281154064 -0.000000000570 -1548.51281154082 -0.000000000173 -1548.51281154080 0.000000000015 -1548.51281154 12 1.542505767159e+03 -8.268426385918e+03 2.858573522629e+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. PT20211.100S 2022-05-13T21:12:46.000 -101.55877 -19.17679 -19.16403 -19.09659 -14.36596 -14.34351 -14.31117 -10.31595 -10.24462 -10.22864 -10.22835 -10.22182 -10.22124 -10.21959 -10.21706 -10.20342 -10.20104 -10.19501 -10.19414 -10.19269 -10.18517 -10.18274 -10.18155 -10.18148 -10.17088 -9.47352 -7.23725 -7.22887 -7.22841 -1.10737 -1.09932 -1.01578 -0.95337 -0.94004 -0.90765 -0.89264 -0.84308 -0.80934 -0.79933 -0.78888 -0.75876 -0.74349 -0.72848 -0.71594 -0.69219 -0.68761 -0.63342 -0.62375 -0.61887 -0.60084 -0.59042 -0.56371 -0.55270 -0.53294 -0.51978 -0.51329 -0.50451 -0.49367 -0.48770 -0.48345 -0.47078 -0.46598 -0.45782 -0.45260 -0.44817 -0.44490 -0.44409 -0.43482 -0.43118 -0.42997 -0.42164 -0.41669 -0.41062 -0.40219 -0.39729 -0.39230 -0.38921 -0.38200 -0.37486 -0.37112 -0.36725 -0.36665 -0.36126 -0.34617 -0.32384 -0.30591 -0.29316 -0.28816 -0.28740 -0.28644 -0.27418 -0.26648 -0.26572 -0.25933 -0.23613 -0.06155 -0.04022 -0.02827 -0.02234 -0.00682 -0.00139 0.00079 0.00769 0.01290 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0.36308 0.36501 0.37091 0.37223 0.37838 0.38285 0.38499 0.38705 0.38967 0.39269 0.39560 0.40114 0.40331 0.40603 0.41079 0.41576 0.41689 0.41986 0.42209 0.42888 0.43196 0.43279 0.43514 0.43935 0.44288 0.44648 0.44997 0.45656 0.45731 0.46171 0.46404 0.46830 0.47144 0.47652 0.47686 0.47844 0.48568 0.48784 0.49375 0.49458 0.50035 0.50550 0.50979 0.51535 0.51791 0.52090 0.52228 0.52493 0.53256 0.53459 0.53922 0.54116 0.54477 0.55011 0.55035 0.55895 0.56074 0.56458 0.56556 0.56778 0.57254 0.57732 0.57802 0.58395 0.58471 0.58845 0.59109 0.59360 0.59641 0.60189 0.60822 0.61123 0.61345 0.61662 0.62007 0.62148 0.62651 0.62859 0.63136 0.63472 0.63645 0.63911 0.64484 0.64750 0.65092 0.65307 0.65539 0.65980 0.66564 0.66725 0.66859 0.67392 0.67631 0.67954 0.68109 0.68651 0.69587 0.69757 0.69971 0.70520 0.70939 0.71143 0.71571 0.71947 0.72270 0.72513 0.72866 0.73154 0.73592 0.73721 0.73944 0.74480 0.74651 0.75068 0.75794 0.75845 0.76060 0.76345 0.76532 0.77493 0.77854 0.78495 0.79058 0.79389 0.79666 0.80080 0.80857 0.81448 0.81747 0.82207 0.82676 0.83344 0.83524 0.84180 0.84594 0.85388 0.86013 0.86471 0.86748 0.87577 0.87689 0.88449 0.88608 0.88887 0.90007 0.90326 0.90505 0.90850 0.91154 0.91871 0.92197 0.92605 0.92961 0.93734 0.94064 0.94169 0.95207 0.95406 0.95692 0.96472 0.96762 0.97711 0.98060 0.98343 0.99069 0.99685 1.00199 1.00596 1.01337 1.02002 1.02089 1.02784 1.03160 1.03862 1.04459 1.04885 1.05145 1.06101 1.06359 1.07309 1.07611 1.08040 1.08381 1.08775 1.09321 1.09534 1.10391 1.10905 1.11180 1.11370 1.11755 1.12275 1.13080 1.13407 1.13727 1.13845 1.14821 1.14950 1.15044 1.15697 1.15866 1.16947 1.17221 1.17431 1.17929 1.18196 1.18332 1.18948 1.19237 1.19735 1.19994 1.20291 1.20491 1.21147 1.21704 1.21860 1.22387 1.22916 1.23352 1.23753 1.24203 1.24721 1.25106 1.25299 1.25659 1.26411 1.27095 1.27299 1.27520 1.28496 1.28696 1.29062 1.29230 1.29697 1.29840 1.30045 1.30981 1.31226 1.31414 1.31962 1.32595 1.32690 1.32957 1.33720 1.33846 1.34026 1.34407 1.34932 1.35245 1.36031 1.36177 1.36459 1.36899 1.37028 1.37360 1.38159 1.38712 1.38989 1.39149 1.39913 1.40273 1.40990 1.41682 1.42275 1.42373 1.42824 1.43383 1.43920 1.44206 1.44687 1.45246 1.45620 1.46425 1.46690 1.47323 1.47524 1.47845 1.48705 1.49049 1.50029 1.50515 1.50918 1.51104 1.51925 1.52071 1.52497 1.53288 1.53633 1.54344 1.54798 1.55482 1.55958 1.56541 1.56662 1.57085 1.57325 1.57656 1.58688 1.59753 1.60822 1.61493 1.62365 1.62672 1.62884 1.63528 1.64124 1.64471 1.64615 1.65485 1.66218 1.67214 1.67593 1.68585 1.69567 1.69767 1.70494 1.71320 1.71801 1.72328 1.72877 1.73108 1.74741 1.75324 1.75735 1.77347 1.77748 1.78598 1.79324 1.80322 1.80933 1.81736 1.83464 1.83587 1.84585 1.85999 1.86177 1.86966 1.88208 1.88501 1.90992 1.92337 1.92730 1.93187 1.93617 1.94043 1.95413 1.95774 1.96061 1.97294 1.97453 1.98722 1.99021 1.99642 1.99898 2.01368 2.01834 2.02488 2.02818 2.04014 2.04364 2.05199 2.05701 2.06549 2.06916 2.08230 2.09410 2.10005 2.10503 2.10681 2.11234 2.11994 2.12976 2.13776 2.13986 2.14525 2.15679 2.16543 2.17311 2.17918 2.18385 2.19332 2.20140 2.21301 2.21701 2.22622 2.24358 2.24889 2.25318 2.25564 2.26873 2.27712 2.28269 2.29504 2.30310 2.30446 2.31795 2.32500 2.34095 2.35172 2.35964 2.37307 2.38979 2.39181 2.40319 2.40817 2.41997 2.42792 2.44495 2.45356 2.47025 2.49825 2.50316 2.50712 2.51485 2.51866 2.52997 2.54048 2.54255 2.56964 2.58059 2.58904 2.59725 2.60162 2.60486 2.62394 2.63474 2.64513 2.66448 2.67574 2.69339 2.70344 2.71874 2.72345 2.74200 2.74851 2.75686 2.76922 2.78062 2.78610 2.78945 2.79000 2.79975 2.80503 2.81136 2.81227 2.82071 2.82782 2.83298 2.83683 2.84535 2.85406 2.85911 2.86236 2.86623 2.87354 2.88223 2.88738 2.90136 2.90208 2.90942 2.91637 2.91980 2.92411 2.92896 2.93246 2.93744 2.94188 2.95015 2.95123 2.95759 2.96212 2.96881 2.97486 2.98031 2.99108 2.99817 2.99962 3.01165 3.01413 3.01725 3.02799 3.03410 3.04576 3.05216 3.05452 3.06389 3.07216 3.08371 3.09226 3.09440 3.10473 3.11020 3.12524 3.13074 3.13701 3.14409 3.16284 3.16431 3.17134 3.17416 3.17994 3.18207 3.19271 3.19700 3.20835 3.21978 3.22193 3.22840 3.23377 3.24070 3.24562 3.24848 3.25131 3.26148 3.26750 3.27344 3.27715 3.28861 3.28987 3.29605 3.30180 3.31852 3.32694 3.33071 3.33803 3.34346 3.35691 3.36362 3.37734 3.38623 3.38839 3.39176 3.39461 3.40450 3.41811 3.42399 3.42676 3.43547 3.44502 3.45177 3.45520 3.45812 3.46394 3.47797 3.48132 3.48520 3.49361 3.49952 3.51567 3.52307 3.53442 3.53908 3.54922 3.55397 3.56286 3.57160 3.57627 3.58364 3.59039 3.59948 3.60211 3.61511 3.61718 3.62573 3.63439 3.64255 3.65341 3.65686 3.66974 3.67145 3.67599 3.68409 3.69500 3.70379 3.70978 3.71822 3.73288 3.75197 3.75442 3.76444 3.77349 3.77577 3.78627 3.78900 3.80289 3.81659 3.83270 3.84281 3.84741 3.86833 3.88536 3.89102 3.90437 3.91470 3.93009 3.93241 3.94804 3.95543 3.97176 3.97453 3.99029 3.99877 4.00307 4.01268 4.02129 4.02903 4.05748 4.06650 4.07624 4.08883 4.09711 4.11960 4.13467 4.14600 4.15951 4.16038 4.16533 4.17716 4.18796 4.19926 4.20698 4.21074 4.21748 4.22376 4.23250 4.23668 4.24980 4.26227 4.26858 4.28248 4.28527 4.28943 4.30251 4.30872 4.31079 4.31676 4.32054 4.32326 4.32824 4.33440 4.33882 4.34206 4.34647 4.35402 4.36083 4.37045 4.37679 4.38866 4.39156 4.39560 4.40203 4.40744 4.41548 4.41894 4.42711 4.42853 4.44302 4.44574 4.46429 4.46957 4.47111 4.47954 4.48200 4.49135 4.50179 4.50668 4.51009 4.51689 4.53535 4.53925 4.54437 4.55914 4.56862 4.57761 4.58726 4.60086 4.60908 4.62135 4.62722 4.64278 4.65055 4.65657 4.66176 4.68598 4.69550 4.70521 4.71722 4.73491 4.75597 4.75856 4.76089 4.77950 4.79402 4.80093 4.81114 4.82227 4.85100 4.86606 4.88919 4.91029 4.96284 4.96464 4.99774 5.01389 5.02029 5.03643 5.05948 5.11271 5.11592 5.13116 5.16054 5.17606 5.18378 5.19803 5.20983 5.23404 5.23678 5.27072 5.27307 5.28333 5.29370 5.31007 5.35264 5.36652 5.38370 5.40088 5.42326 5.43731 5.46020 5.46959 5.48136 5.49460 5.53459 5.55022 5.59649 5.60731 5.63823 5.67807 5.68566 5.70622 5.71503 5.72609 5.74406 5.77146 5.77703 5.79352 5.81114 5.82100 5.82588 5.84034 5.85047 5.85640 5.86735 5.87730 5.88575 5.89011 5.93214 5.94554 5.96258 5.97638 6.00545 6.01990 6.03468 6.03992 6.11799 6.12978 6.16257 6.16772 6.19698 6.30320 6.34514 6.38302 6.44062 6.53608 6.57189 6.70286 6.85147 7.00608 7.00818 7.09248 7.11461 7.12266 7.13003 7.14894 7.15451 7.16471 7.16789 7.18805 7.19165 7.21225 7.23465 7.24162 7.28338 7.29756 7.30615 7.30838 7.32231 7.33273 7.34162 7.34959 7.35409 7.36637 7.38056 7.38812 7.40282 7.41186 7.41529 7.42305 7.43355 7.45045 7.45498 7.46616 7.46907 7.48526 7.50305 7.52737 7.57282 7.57587 7.58741 7.59533 7.61542 7.63026 7.64444 7.66408 7.69474 7.72516 7.73472 7.77223 7.78023 7.78513 7.80045 7.84540 7.86632 7.87216 7.90379 7.92071 7.93711 7.95621 7.97491 7.97918 7.98540 8.00519 8.02125 8.05965 8.06469 8.06664 8.08002 8.14959 8.15362 8.17394 8.19883 8.22958 8.23610 8.24377 8.26379 8.26823 8.30238 8.33679 8.36509 8.38220 8.39378 8.45364 8.49197 8.50861 8.57328 8.66697 8.67460 8.78216 8.83929 9.36794 10.06201 10.32579 10.39730 10.41306 10.50052 10.52332 10.64185 10.65143 10.73352 10.81282 11.10188 11.19001 11.21801 11.25616 11.34371 11.53377 14.41621 14.42837 14.44415 14.45866 14.48915 14.50102 14.54045 14.55757 14.71437 14.81398 14.89402 14.99531 15.11189 15.16939 15.21208 24.06514 24.18751 24.31830 24.40670 24.41744 24.44170 24.46063 24.93492 24.94679 24.95844 25.09088 25.20089 25.21019 25.34793 25.39628 25.41835 25.69411 25.77270 26.10973 27.06604 28.35172 36.13501 36.28175 36.33677 50.22867 50.28250 50.51520 216.07632 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 -0.336469 -0.337741 -0.597733 -0.711321 -0.896139 -0.647939 -0.967616 0.381831 0.376067 -0.459351 -0.070021 0.545464 -0.337869 0.348695 -0.490436 -0.337531 0.145848 0.417475 0.507228 0.169523 -0.307579 -0.441043 1.104986 -0.213797 -0.192628 0.220375 0.177258 0.192283 0.137563 0.144883 0.233468 0.163558 0.180245 0.175094 0.144306 0.158134 0.145805 0.123253 0.134967 0.152082 0.151093 0.126044 0.153603 0.150678 0.283402 -0.00000 -0.9007 1.7642 -0.2502 1.9966 -148.4152 -147.4732 -153.7734 11.2500 -6.8899 6.7517 1.4721 2.4141 -3.8861 11.2500 -6.8899 6.7517 -53.5026 19.6910 -4.7210 13.5746 -22.4186 16.1063 -5.3306 -4.5381 -8.4246 19.1676 -10089.7869 -3642.3756 -748.8099 209.6625 -25.8775 47.5812 19.5948 -33.2430 11.5893 -2152.9638 -1827.7015 -766.0402 -7.4296 15.9354 -18.2232 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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-ESTREMERA APULGAR 2022-05-13T00:00:00.000 0 Single Point pyribencarb CONF78 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.5128115 RMSD=4.674e-09 Dipole=0.4010488,-0.6566074,-0.1583377 Quadrupole=0.8930289,3.4697094,-4.3627384,7.4696814,5.204176,-5.3818442 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.4793315545 0.5298470747 1.1316216373 0 1.6310578064 -2.6345005022 -0.9583688447 0 0.4194751045 2.7598620078 -0.9452289408 0 -0.4017024488 2.558768659 1.1667014433 0 -1.7572724918 2.3522616472 -0.6720482779 0 0.4548763962 -1.9135786111 -0.7411966684 0 4.0961516633 0.0634407677 -1.0939789369 0 -2.8954927613 0.310573135 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