Gaussian 16 GINC-DEPAZ15 APULGAR Optimization pyriminobac_methyl_E CONF47 water EM64L-G16RevC.01 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 95 95 686 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C17H19N3O6)] C1[X(C17H19N3O6)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 342.19839999999976 0 1 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5358,-1.1341,-1.2655;-2.4445,.7473,-1.3884;-.526,1.5194,-.5348;-4.0211,1.9489,1.9376;4.434,.5301,-2.8091;3.77,.0154,1.7554;-3.0257,1.1342,1.4983;2.4482,-.3096,-2.0374;2.1137,-.569,.2877;-2.2521,-1.0174,1.0902;-1.3224,-.6313,.1162;-.3054,-1.5043,-.2367;-2.1223,-2.2732,1.677;-3.3198,-.1061,1.5482;-.183,-2.755,.3403;-1.1001,-3.1327,1.3052;-1.3855,.675,-.6053;-4.6124,-.6626,2.0513;1.7555,-.6462,-.9713;3.6627,.167,-1.7959;3.3332,-.0905,.5096;4.1789,.3063,-.514;-2.6434,1.9632,-2.1147;-3.6645,3.3064,1.7434;3.9456,.3816,-4.1401;2.9208,-.4041,2.8207;-2.8194,-2.5849,2.4432;.6112,-3.4217,.0312;-1.0168,-4.1031,1.775;-5.455,-.0444,1.7458;-4.6197,-.7055,3.1424;-4.7816,-1.6693,1.6776;5.1707,.6923,-.3293;-1.8232,2.1518,-2.8066;-2.7559,2.812,-1.4399;-3.5625,1.8263,-2.6764;-3.5446,3.5441,.6837;-4.485,3.8964,2.1467;-2.7465,3.564,2.2751;4.7433,.7382,-4.7861;3.0522,.9809,-4.3128;3.7329,-.6602,-4.3783;3.4877,-.2327,3.7317;2.0006,.1784,2.8577;2.6742,-1.4631,2.7476; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3967489/Gau-18918.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3967489/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_be #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyriminobac_methyl_E CONF47 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 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 -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 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3795 1.3461 1.319 1.4302 1.207 1.3592 1.417 1.3241 1.4255 1.3245 1.4254 1.2757 1.3151 1.3269 1.3113 1.3287 1.4008 1.3923 1.4766 1.386 1.4936 1.3828 1.3863 1.0817 1.4945 1.3838 1.082 1.0814 1.0888 1.092 1.0871 1.389 1.3857 1.0801 1.0895 1.0901 1.0858 1.0926 1.0881 1.0917 1.0867 1.0895 1.0897 1.0865 1.0897 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 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 119.1346 117.3722 110.2203 119.0982 118.8856 113.6569 115.2489 115.6129 118.674 121.7044 119.5619 119.3693 123.2905 117.3175 117.923 119.9946 121.8993 120.9956 119.8902 119.1104 114.9097 125.0734 120.0012 118.6308 120.2053 121.1615 120.4286 119.7851 119.786 124.6156 111.6309 123.6106 111.3151 110.8966 111.3307 107.3074 107.9961 107.8201 113.1328 118.5971 128.2684 119.5014 117.5328 122.9658 119.2434 118.0791 122.6774 115.2266 122.3313 122.4416 111.4016 111.2218 105.8555 109.6312 109.3016 109.3361 111.6512 106.1932 111.7695 108.9218 109.1962 109.0066 105.6265 111.8224 111.7452 109.0991 109.0879 109.344 105.6244 111.7876 111.7506 109.1376 109.1227 109.307 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 33 101.4255 -83.3981 -178.8714 1.569 -5.7138 178.507 62.1975 -60.4376 -179.0924 -174.9658 63.3683 -178.0389 -59.2785 -0.8768 179.0245 -179.8828 61.5631 -61.3835 0.7552 -179.1952 179.5318 -61.8877 60.9891 -179.3973 -0.849 -179.4823 0.0252 179.8907 -0.005 179.4059 -0.0783 -179.835 0.113 0.0734 178.2928 177.2502 -4.5304 -0.3168 178.9713 -177.5555 1.7325 -29.8002 151.5716 147.3521 -31.276 175.4501 0.3711 -2.8747 -177.9537 -66.7106 117.4603 111.5429 -64.2863 -175.5422 3.9054 -0.5629 178.8848 0.1242 179.9004 -179.1693 0.6068 38.881 -80.512 159.4379 -142.6394 97.9676 -22.0824 0.3112 -179.4649 -179.1309 1.0929 -179.8582 -0.1215 0.0394 179.7761 179.8521 0.1157 -0.0965 -179.8329 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 712 A 686 A 1088 712 2426.5131036990 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= 686 RedAO= T EigKep= 1.01D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 2.59D-07 NBFU= 684 Berny optimization. local minimum Step number 21 out of a maximum of 209 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00448 0.00550 0.01197 0.01281 0.01343 0.01384 0.01458 0.01619 0.01825 0.01937 0.02091 0.02238 0.02251 0.02252 0.02285 0.02288 0.02307 0.02313 0.02320 0.02340 0.02477 0.02504 0.02589 0.02679 0.02764 0.02807 0.03110 0.03749 0.03990 0.04720 0.07043 0.07141 0.07577 0.10166 0.10179 0.10211 0.10285 0.10759 0.10779 0.10781 0.10783 0.14718 0.15756 0.15882 0.15986 0.15994 0.15998 0.16000 0.16000 0.16000 0.16001 0.16002 0.16002 0.16016 0.16024 0.16031 0.16047 0.16059 0.16148 0.16232 0.22044 0.22159 0.23190 0.23625 0.24238 0.24701 0.24864 0.24913 0.24985 0.24994 0.25000 0.25005 0.25035 0.25054 0.25106 0.25132 0.25374 0.26021 0.26507 0.26891 0.32299 0.33203 0.33553 0.34055 0.34591 0.34650 0.34704 0.34810 0.34843 0.34851 0.34858 0.34874 0.34937 0.35034 0.35137 0.35210 0.35277 0.35410 0.35591 0.35758 0.35837 0.35895 0.36000 0.38394 0.41180 0.41652 0.42389 0.42836 0.43829 0.44461 0.45497 0.46805 0.47238 0.48125 0.48361 0.48926 0.49526 0.51698 0.56382 0.56489 0.60028 0.60185 0.60893 0.62613 0.63271 0.63731 0.80273 1.01249 -3.13710081e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.64474 2.58257 2.52588 2.74175 2.29772 2.64722 2.71222 2.53847 2.73209 2.53838 2.73370 2.42639 2.50578 2.52820 2.49752 2.53180 2.66275 2.64461 2.80545 2.63526 2.82968 2.62027 2.63053 2.04660 2.83496 2.63015 2.04597 2.04706 2.06724 2.06651 2.05623 2.63184 2.62585 2.04052 2.06004 2.06198 2.05435 2.06642 2.05993 2.06584 2.05613 2.06098 2.06101 2.05602 2.06084 2.06090 2.07344 2.03190 1.91156 2.07425 2.07002 1.95778 2.00372 2.00977 2.07729 2.11611 2.08923 2.07694 2.13541 2.07068 2.06999 2.08009 2.12833 2.10873 2.08640 2.08792 2.00953 2.16223 2.11139 2.07448 2.08298 2.12572 2.10028 2.09245 2.09044 2.16258 1.95143 2.16843 1.90533 1.93006 1.94863 1.86955 1.90023 1.90810 1.96976 2.06890 2.24449 2.08742 2.04652 2.14925 2.08304 2.05561 2.14454 2.01454 2.13330 2.13534 1.92449 1.91308 1.83666 1.92597 1.93113 1.93070 1.92997 1.83979 1.93331 1.91888 1.92216 1.91824 1.82974 1.93184 1.93146 1.92320 1.92294 1.92289 1.82944 1.93157 1.93145 1.92368 1.92341 1.92253 1.67937 -1.56512 -3.05892 0.09096 -0.13286 3.04869 1.08442 -1.03919 -3.11580 -3.07521 1.07477 -3.13532 -1.06124 0.00272 -3.13705 3.13719 1.06383 -1.07312 -0.00703 3.13603 -3.13606 -1.06242 1.07388 3.10782 -0.02518 3.14112 -0.00979 -3.13824 0.00143 -3.13909 0.01227 3.13665 -0.00649 -0.02355 3.09885 3.08230 -0.07847 0.01002 3.13388 -3.09640 0.02746 -0.71059 2.42268 2.39503 -0.75489 3.06467 0.02895 -0.05846 -3.09418 -1.03347 2.14823 2.08900 -1.01248 -3.05485 0.08232 -0.01973 3.11744 -0.00082 3.13824 -3.12466 0.01440 0.99738 -1.05525 3.09924 -2.13514 2.09542 -0.03328 0.00534 -3.13373 -3.13172 0.01241 -3.14059 0.00199 0.00289 -3.13771 3.13987 -0.00271 -0.00020 3.14041 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00003 -0.00003 -0.00003 0.00008 0.00017 -0.00019 -0.00020 -0.00019 -0.00005 -0.00002 0.00006 0.00005 0.00003 -0.00003 -0.00003 -0.00002 0.00006 -0.00003 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00001 -0.00006 -0.00008 -0.00007 -0.00010 -0.00000 0.00000 0.00000 0.00000 0.00002 0.00007 0.00002 0.00007 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00002 0.00037 0.00034 0.00033 0.00039 0.00037 0.00036 0.00001 0.00001 -0.00000 -0.00000 -0.00008 -0.00006 -0.00002 -0.00000 -0.00004 -0.00006 0.00005 0.00003 2.64474 2.58257 2.52587 2.74175 2.29771 2.64722 2.71222 2.53847 2.73209 2.53838 2.73370 2.42638 2.50577 2.52819 2.49751 2.53178 2.66273 2.64461 2.80544 2.63525 2.82967 2.62026 2.63052 2.04660 2.83497 2.63015 2.04597 2.04706 2.06724 2.06650 2.05622 2.63183 2.62584 2.04052 2.06004 2.06197 2.05434 2.06642 2.05993 2.06584 2.05613 2.06097 2.06100 2.05602 2.06083 2.06090 2.07343 2.03190 1.91155 2.07425 2.07003 1.95779 2.00373 2.00978 2.07729 2.11611 2.08924 2.07694 2.13543 2.07066 2.06997 2.08010 2.12833 2.10873 2.08640 2.08791 2.00953 2.16222 2.11140 2.07447 2.08298 2.12572 2.10029 2.09245 2.09045 2.16258 1.95143 2.16843 1.90533 1.93005 1.94864 1.86958 1.90020 1.90811 1.96976 2.06891 2.24448 2.08742 2.04651 2.14925 2.08304 2.05560 2.14454 2.01454 2.13330 2.13534 1.92448 1.91311 1.83666 1.92595 1.93113 1.93070 1.92997 1.83979 1.93332 1.91887 1.92217 1.91824 1.82974 1.93184 1.93147 1.92319 1.92293 1.92289 1.82944 1.93157 1.93146 1.92367 1.92340 1.92253 1.67953 -1.56496 -3.05907 0.09081 -0.13283 3.04877 1.08453 -1.03907 -3.11569 -3.07522 1.07483 -3.13528 -1.06120 0.00280 -3.13692 3.13716 1.06380 -1.07316 -0.00695 3.13620 -3.13625 -1.06262 1.07369 3.10777 -0.02520 3.14118 -0.00974 -3.13820 0.00140 -3.13912 0.01225 3.13671 -0.00652 -0.02354 3.09886 3.08230 -0.07848 0.01001 3.13386 -3.09639 0.02745 -0.71065 2.42260 2.39496 -0.75499 3.06466 0.02895 -0.05846 -3.09417 -1.03345 2.14831 2.08902 -1.01241 -3.05485 0.08232 -0.01974 3.11744 -0.00082 3.13825 -3.12464 0.01442 0.99774 -1.05491 3.09957 -2.13474 2.09579 -0.03292 0.00534 -3.13372 -3.13172 0.01240 -3.14067 0.00193 0.00287 -3.13772 3.13983 -0.00277 -0.00015 3.14044 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.000655 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.658882e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3995 1.3666 1.3366 1.4509 1.2159 1.4008 1.4352 1.3433 1.4458 1.3433 1.4466 1.284 1.326 1.3379 1.3216 1.3398 1.4091 1.3995 1.4846 1.3945 1.4974 1.3866 1.392 1.083 1.5002 1.3918 1.0827 1.0833 1.0939 1.0936 1.0881 1.3927 1.3895 1.0798 1.0901 1.0912 1.0871 1.0935 1.0901 1.0932 1.0881 1.0906 1.0906 1.088 1.0905 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.7991 116.4194 109.5241 118.8459 118.6037 112.1725 114.8048 115.1516 119.02 121.2444 119.7041 118.9999 122.3502 118.641 118.6015 119.1802 121.9441 120.8213 119.5418 119.6291 115.1377 123.8868 120.9737 118.8589 119.3461 121.7945 120.3375 119.8887 119.7737 123.9068 111.8089 124.2417 109.1673 110.5843 111.6485 107.1175 108.8754 109.3262 112.8591 118.5393 128.5996 119.6001 117.2568 123.1431 119.3493 117.7776 122.873 115.4249 122.2292 122.3459 110.2649 109.6116 105.2327 110.3497 110.6456 110.6212 110.5789 105.4121 110.7706 109.9437 110.1318 109.9073 104.8363 110.6861 110.6647 110.1911 110.1762 110.1732 104.8192 110.671 110.6637 110.2189 110.203 110.153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 96.2206 -89.6746 -175.2632 5.2115 -7.6121 174.6771 62.1325 -59.5411 -178.522 -176.1966 61.5799 -179.6407 -60.8046 0.1561 -179.7399 179.748 60.9527 -61.4853 -0.4029 179.6814 -179.683 -60.8723 61.5289 178.0648 -1.4425 179.9728 -0.5608 -179.8077 0.0818 -179.8565 0.7033 179.7169 -0.3719 -1.3495 177.5512 176.603 -4.4962 0.5743 179.5579 -177.4104 1.5732 -40.7138 138.8092 137.225 -43.2521 175.5924 1.6587 -3.3495 -177.2832 -59.2135 123.0848 119.691 -58.0107 -175.0299 4.7164 -1.1302 178.6161 -0.0469 179.8079 -179.0297 0.8252 57.1454 -60.4614 177.5732 -122.3344 120.0588 -1.9065 0.3057 -179.5494 -179.4341 0.7108 -179.9423 0.1142 0.1657 -179.7778 179.9012 -0.1554 -0.0113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0450058652 PCM SMD-Coulomb. 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1274,-.033,-1.5545;-1.9019,2.0084,-.9286;-.2607,1.524,.5377;-4.5247,.7231,1.5354;5.1286,1.4532,.0525;2.8582,-1.9802,2.267;-3.3508,.2007,.9773;3.0977,.7068,-.7769;1.9432,-1.0476,.3549;-2.3635,-.9525,-.8024;-1.1613,-.2189,-.8481;-.0354,-.8017,-1.4289;-2.3995,-2.2327,-1.3666;-3.5711,-.4107,-.13;-.0729,-2.0679,-1.9926;-1.2653,-2.7848,-1.9552;-1.0536,1.1766,-.3162;-4.9327,-.576,-.7377;2.096,-.1431,-.5966;4.0687,.6326,.1404;2.9305,-1.0951,1.2592;4.0429,-.264,1.2058;-1.967,3.3617,-.4095;-4.2028,1.4676,2.7195;5.1879,2.4018,-1.0369;1.7044,-2.8494,2.3439;-3.317,-2.8069,-1.3298;.8207,-2.4708,-2.4524;-1.3093,-3.7784,-2.3847;-5.3823,.4103,-.8855;-5.59,-1.1315,-.063;-4.8849,-1.0883,-1.6965;4.8333,-.3089,1.94;-.9996,3.8532,-.5144;-2.2688,3.3377,.6388;-2.7192,3.8633,-1.0131;-3.5481,2.3095,2.4781;-5.1564,1.8349,3.0989;-3.7285,.8239,3.4652;6.1208,2.9411,-.8863;4.3436,3.0908,-.9941;5.2031,1.8847,-1.9971;1.8727,-3.4575,3.2303;.7897,-2.2661,2.455;1.6406,-3.4834,1.4588; 0.3142631 0.1254095 0.1165568 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= 700 700 700 700 700 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= 686 RedAO= T EigKep= 1.15D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.68D-07 NBFU= 684 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 -1.43589568e+00 -6.99973351e-01 -6.76462788e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 8 8 8 8 8 8 7 7 7 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 -0.004847982 -0.002790820 -0.013058236 -0.010202114 -0.005123304 -0.004459006 0.010503978 0.012526318 -0.000025170 -0.017414478 0.005485713 0.007376635 0.012162791 0.005228853 -0.004638540 0.010483823 0.003771822 0.008295958 0.015674525 -0.000159670 -0.005062013 -0.003596477 -0.000961722 -0.011714317 -0.006434419 -0.003234488 0.009238825 -0.001880515 0.001596298 0.002176547 -0.000582616 0.000999422 -0.002293589 -0.004390685 -0.002654811 0.006824831 -0.003031614 -0.003551453 0.003864280 -0.001065886 -0.011140237 -0.000619938 0.003113491 -0.004402451 -0.001697411 0.000209154 -0.004109575 0.002627098 0.001251272 -0.009567354 0.005904385 -0.004818746 -0.001476979 0.000491915 0.003190000 0.000458723 0.000581740 -0.000055179 -0.000314171 0.009407089 0.002626389 0.002060548 -0.008735772 0.004490054 0.001671220 0.000892733 -0.003426618 0.010100854 -0.007542415 0.001488369 0.013451870 -0.001263234 -0.002311662 -0.000398958 -0.012493697 -0.006179527 -0.003233243 0.011068021 -0.000434926 0.000102384 0.000420057 0.001000215 0.000783029 -0.000999546 0.000102214 -0.001353614 0.000533549 -0.000011901 0.002719220 -0.000567730 0.000595968 0.000682571 0.002118717 0.000567950 -0.001490800 -0.000703015 -0.000242171 -0.000020207 -0.000058984 0.002251273 -0.001240919 0.000580018 0.000956715 -0.000587040 0.002593866 -0.001457805 -0.001269154 -0.000273405 0.000010343 -0.001759298 -0.001614542 -0.001828549 -0.000262616 0.000994909 0.001535287 -0.001630816 0.001326727 0.001852935 0.000778638 0.000148857 -0.001202261 0.001046733 0.001633522 -0.000113856 -0.001646978 0.001530791 0.001766247 0.000717139 0.000631949 -0.000677781 0.001365886 -0.001638842 0.000374774 -0.001166565 -0.001803618 0.017414478 0.005020114 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1275.20806528638 -1275.20806681390 -0.000001527511 -1275.20806680817 0.000000005725 -1275.20806683438 -0.000000026213 -1275.20806683467 -0.000000000291 -1275.20806683476 -0.000000000081 -1275.20806683490 -0.000000000143 -1275.20806683461 0.000000000288 -1275.20806683 8 1.270168577208e+03 -7.808067705194e+03 2.850192319280e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 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) PT225747.400S 2022-06-27T16:57:10.000 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 O O O O O O N N N 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 0.024067 0.091422 -0.280589 0.152628 -0.217636 -0.225541 -0.397079 -0.280246 -0.017423 0.873647 0.824380 -0.568874 -0.736864 0.030150 0.319051 -0.170917 -0.929035 -0.800601 -0.325666 0.288896 0.483577 -0.606948 -0.204563 -0.258385 -0.265435 -0.231447 0.180191 0.178131 0.174847 0.186100 0.208642 0.184813 0.171287 0.186467 0.185804 0.180005 0.165953 0.177695 0.168000 0.184026 0.178251 0.178743 0.182982 0.180270 0.177222 -0.00000 -19.18617 -19.18207 -19.17408 -19.17389 -19.17388 -19.13004 -14.36640 -14.32284 -14.32218 -10.32528 -10.31727 -10.29057 -10.29031 -10.25784 -10.22912 -10.22011 -10.21780 -10.21773 -10.21220 -10.21145 -10.21037 -10.19133 -10.19006 -10.18903 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2.54959 2.55141 2.56174 2.57557 2.58877 2.60176 2.60854 2.62050 2.62596 2.64956 2.66308 2.67052 2.67623 2.68940 2.69345 2.71557 2.72632 2.73050 2.73602 2.75179 2.75691 2.75802 2.76406 2.77348 2.77797 2.78686 2.78935 2.80403 2.80785 2.81590 2.82279 2.83300 2.83933 2.84394 2.84691 2.85675 2.86643 2.87721 2.88579 2.89384 2.89907 2.91094 2.95787 2.97544 2.98133 2.98878 3.00706 3.00929 3.02975 3.03488 3.03860 3.04217 3.06113 3.07685 3.09313 3.09768 3.11441 3.12051 3.12973 3.13424 3.15176 3.16967 3.18091 3.21050 3.21940 3.22487 3.23262 3.23566 3.24559 3.26326 3.29970 3.31727 3.34046 3.35587 3.36499 3.37196 3.37827 3.40354 3.42995 3.45467 3.47345 3.52360 3.54798 3.56102 3.57183 3.60768 3.67175 3.68429 3.70127 3.78494 3.78885 3.79020 3.79401 3.80047 3.80201 3.80397 3.81782 3.83545 3.85480 3.88579 3.89561 3.94923 3.97090 3.98116 3.98650 3.99754 4.00263 4.04524 4.05683 4.07147 4.07551 4.12175 4.13170 4.14775 4.19082 4.23482 4.27823 4.29715 4.31264 4.45430 4.45867 4.61389 4.70377 4.84514 4.91017 5.00536 5.01281 5.02184 5.10771 5.13048 5.18732 5.25163 5.28045 5.35121 5.37721 5.39628 5.45921 5.47375 5.60984 5.72263 5.73532 5.82627 5.88860 5.96252 23.58211 23.72711 23.83697 23.89687 23.90122 23.91591 23.92046 23.92563 23.92667 23.93756 23.94818 23.96026 23.99130 24.06297 24.07666 24.10545 24.17521 35.56836 35.64179 35.71189 49.90582 49.92251 49.93015 49.97337 49.99653 50.01283 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 O O O O O O N N N 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 0.000857 0.062065 -0.264231 0.080825 -0.233983 -0.239132 -0.354969 -0.252329 -0.010800 0.647693 0.926693 -0.621624 -0.522715 0.017638 0.344043 -0.228579 -0.921096 -0.759771 -0.347053 0.283311 0.442146 -0.551751 -0.209768 -0.255818 -0.257153 -0.228519 0.179215 0.179675 0.179763 0.193218 0.199121 0.182772 0.174092 0.186631 0.185280 0.182902 0.167288 0.178675 0.168508 0.186583 0.180846 0.181102 0.185523 0.182695 0.180128 -0.00000 -1.55571467e+00 -7.12187401e-01 -5.84619340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.9542 -1.8102 -1.4860 4.5957 -131.9883 -120.2167 -145.4999 2.0698 -3.9570 3.5457 0.5800 12.3516 -12.9316 2.0698 -3.9570 3.5457 -26.5095 30.4114 42.1481 -21.3224 50.5907 -32.0595 -21.9393 -8.9655 -13.2320 -36.8118 -8264.9642 -2266.8794 -1799.0093 243.1492 -193.8277 -32.5011 -31.8888 -132.0968 7.3915 -1606.3670 -1629.5179 -636.8442 19.4327 -36.0650 -50.6593 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-0.000000036 -0.000002420 0.000000755 -0.000004396 -0.000000981 0.000002145 -0.000002360 -0.000001609 -0.000001142 0.000001165 -0.000001312 -0.000000048 -0.000000231 0.000000883 0.000000219 0.000001035 0.000001090 0.000000974 0.000001122 -0.000001828 0.000001395 0.000001854 0.000001898 -0.000001066 0.000000135 0.000001678 0.000001104 -0.000000707 0.000001168 -0.000001977 -0.000000997 -0.000000002 -0.000000466 0.000001748 0.000000814 0.000002045 0.000001310 0.000000337 0.000001230 0.000003850 -0.000000467 -0.000000887 -0.000003063 -0.000000413 0.000001279 -0.000001008 0.000001284 -0.000001153 0.000000866 0.000000585 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5913,-1.3238,-1.281;-2.5162,.6955,-1.3337;-.4607,1.3774,-.7105;-3.9674,1.9474,1.9721;4.4378,.5524,-2.8573;3.7313,.2069,1.7501;-2.9139,1.097,1.6125;2.4797,-.4052,-2.0711;2.124,-.582,.2814;-2.2382,-1.076,1.0706;-1.2979,-.7308,.0797;-.2818,-1.6336,-.232;-2.1415,-2.3261,1.6923;-3.2951,-.1234,1.4945;-.1895,-2.8743,.3803;-1.127,-3.2159,1.3507;-1.3631,.5634,-.6707;-4.6986,-.5895,1.7464;1.7907,-.7379,-.988;3.6617,.1727,-1.8288;3.3115,.0019,.4908;4.1439,.4106,-.5441;-2.7364,1.9658,-1.9991;-3.5001,3.3041,2.0013;3.9682,.3269,-4.2059;2.8757,-.2054,2.8412;-2.8555,-2.5973,2.4602;.6037,-3.5516,.09;-1.0645,-4.1784,1.8438;-5.3832,-.0341,1.0986;-4.9931,-.3821,2.779;-4.8103,-1.6533,1.5469;5.099,.8815,-.3655;-1.9766,2.1282,-2.7638;-2.7142,2.7726,-1.2648;-3.7225,1.8852,-2.4496;-3.1499,3.6114,1.012;-4.3639,3.9019,2.2922;-2.7004,3.423,2.7371;4.7576,.7174,-4.8448;3.0375,.8665,-4.3851;3.8269,-.7386,-4.3912;3.4223,.0669,3.7417;1.9228,.3237,2.8043;2.7086,-1.2827,2.8133; Gaussian 16 GINC-DEPAZ15 APULGAR Optimization pyriminobac_methyl_E CONF47 water EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] 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 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5913,-1.3238,-1.281;-2.5162,.6955,-1.3337;-.4607,1.3774,-.7105;-3.9674,1.9474,1.9721;4.4378,.5524,-2.8573;3.7313,.2069,1.7501;-2.9139,1.097,1.6125;2.4797,-.4052,-2.0711;2.124,-.582,.2814;-2.2382,-1.076,1.0706;-1.2979,-.7308,.0797;-.2818,-1.6336,-.232;-2.1415,-2.3261,1.6923;-3.2951,-.1234,1.4945;-.1895,-2.8743,.3803;-1.127,-3.2159,1.3507;-1.3631,.5634,-.6707;-4.6986,-.5895,1.7464;1.7907,-.7379,-.988;3.6617,.1727,-1.8288;3.3115,.0019,.4908;4.1439,.4106,-.5441;-2.7364,1.9658,-1.9991;-3.5001,3.3041,2.0013;3.9682,.3269,-4.2059;2.8757,-.2054,2.8412;-2.8555,-2.5973,2.4602;.6037,-3.5516,.09;-1.0645,-4.1784,1.8438;-5.3832,-.0341,1.0986;-4.9931,-.3821,2.779;-4.8103,-1.6533,1.5469;5.099,.8815,-.3655;-1.9766,2.1282,-2.7638;-2.7142,2.7726,-1.2648;-3.7225,1.8852,-2.4496;-3.1499,3.6114,1.012;-4.3639,3.9019,2.2922;-2.7004,3.423,2.7371;4.7576,.7174,-4.8448;3.0375,.8665,-4.3851;3.8269,-.7386,-4.3912;3.4223,.0669,3.7417;1.9228,.3237,2.8043;2.7086,-1.2827,2.8133; Optimization pyriminobac_methyl_E CONF47 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 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 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/herbicidas/pyrimidinyl_benzoates/pyriminobac_methyl_E/water/CONF47/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 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3995 1.3666 1.3366 1.4509 1.2159 1.4008 1.4352 1.3433 1.4458 1.3433 1.4466 1.284 1.326 1.3379 1.3216 1.3398 1.4091 1.3995 1.4846 1.3945 1.4974 1.3866 1.392 1.083 1.5002 1.3918 1.0827 1.0833 1.0939 1.0936 1.0881 1.3927 1.3895 1.0798 1.0901 1.0912 1.0871 1.0935 1.0901 1.0932 1.0881 1.0906 1.0906 1.088 1.0905 1.0906 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.7991 116.4194 109.5241 118.8459 118.6037 112.1725 114.8048 115.1516 119.02 121.2444 119.7041 118.9999 122.3502 118.641 118.6015 119.1802 121.9441 120.8213 119.5418 119.6291 115.1377 123.8868 120.9737 118.8589 119.3461 121.7945 120.3375 119.8887 119.7737 123.9068 111.8089 124.2417 109.1673 110.5843 111.6485 107.1175 108.8754 109.3262 112.8591 118.5393 128.5996 119.6001 117.2568 123.1431 119.3493 117.7776 122.873 115.4249 122.2292 122.3459 110.2649 109.6116 105.2327 110.3497 110.6456 110.6212 110.5789 105.4121 110.7706 109.9437 110.1318 109.9073 104.8363 110.6861 110.6647 110.1911 110.1762 110.1732 104.8192 110.671 110.6637 110.2189 110.203 110.153 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 33 96.2206 -89.6746 -175.2632 5.2115 -7.6121 174.6771 62.1325 -59.5411 -178.522 -176.1966 61.5799 -179.6407 -60.8046 0.1561 -179.7399 179.748 60.9527 -61.4853 -0.4029 179.6814 -179.683 -60.8723 61.5289 178.0648 -1.4425 179.9728 -0.5608 -179.8077 0.0818 -179.8565 0.7033 179.7169 -0.3719 -1.3495 177.5512 176.603 -4.4962 0.5743 179.5579 -177.4104 1.5732 -40.7138 138.8092 137.225 -43.2521 175.5924 1.6587 -3.3495 -177.2832 -59.2135 123.0848 119.691 -58.0107 -175.0299 4.7164 -1.1302 178.6161 -0.0469 179.8079 -179.0297 0.8252 57.1454 -60.4614 177.5732 -122.3344 120.0588 -1.9065 0.3057 -179.5494 -179.4341 0.7108 -179.9423 0.1142 0.1657 -179.7778 179.9012 -0.1554 -0.0113 179.9321 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.00359 0.00403 0.00444 0.00477 0.00510 0.00551 0.00963 0.01101 0.01197 0.01471 0.01551 0.01638 0.01761 0.01779 0.01858 0.01983 0.02174 0.02182 0.02254 0.02343 0.02473 0.02658 0.02739 0.02831 0.03271 0.03968 0.04456 0.04710 0.05326 0.05544 0.05917 0.06527 0.07077 0.08138 0.08218 0.08223 0.08239 0.08325 0.08349 0.08362 0.08371 0.10031 0.10760 0.11805 0.12063 0.12411 0.12468 0.12485 0.12582 0.12820 0.13883 0.15453 0.17418 0.17701 0.17813 0.17836 0.18338 0.18419 0.18475 0.18516 0.18569 0.18678 0.18741 0.18848 0.18991 0.19006 0.19681 0.19829 0.21221 0.21694 0.22706 0.22981 0.23027 0.23365 0.23708 0.23724 0.24278 0.25137 0.26234 0.28141 0.29063 0.29676 0.31743 0.31885 0.32098 0.32391 0.33148 0.33273 0.33290 0.33492 0.33905 0.33907 0.33926 0.33986 0.34137 0.34435 0.34483 0.34519 0.34685 0.34971 0.35268 0.35428 0.35608 0.35752 0.36004 0.36166 0.36234 0.36849 0.37455 0.37579 0.38219 0.40074 0.41109 0.43156 0.44296 0.44931 0.45960 0.46539 0.47171 0.48907 0.49715 0.51448 0.52848 0.53370 0.55973 0.60218 0.72836 0.80121 Angle between quadratic step and forces= 76.28 degrees. 1 2 0.00022416 0.00000004 0.00000003 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 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 2.64474 2.58257 2.52588 2.74175 2.29772 2.64722 2.71222 2.53847 2.73209 2.53838 2.73370 2.42639 2.50578 2.52820 2.49752 2.53180 2.66275 2.64461 2.80545 2.63526 2.82968 2.62027 2.63053 2.04660 2.83496 2.63015 2.04597 2.04706 2.06724 2.06651 2.05623 2.63184 2.62585 2.04052 2.06004 2.06198 2.05435 2.06642 2.05993 2.06584 2.05613 2.06098 2.06101 2.05602 2.06084 2.06090 2.07344 2.03190 1.91156 2.07425 2.07002 1.95778 2.00372 2.00977 2.07729 2.11611 2.08923 2.07694 2.13541 2.07068 2.06999 2.08009 2.12833 2.10873 2.08640 2.08792 2.00953 2.16223 2.11139 2.07448 2.08298 2.12572 2.10028 2.09245 2.09044 2.16258 1.95143 2.16843 1.90533 1.93006 1.94863 1.86955 1.90023 1.90810 1.96976 2.06890 2.24449 2.08742 2.04652 2.14925 2.08304 2.05561 2.14454 2.01454 2.13330 2.13534 1.92449 1.91308 1.83666 1.92597 1.93113 1.93070 1.92997 1.83979 1.93331 1.91888 1.92216 1.91824 1.82974 1.93184 1.93146 1.92320 1.92294 1.92289 1.82944 1.93157 1.93145 1.92368 1.92341 1.92253 1.67937 -1.56512 -3.05892 0.09096 -0.13286 3.04869 1.08442 -1.03919 -3.11580 -3.07521 1.07477 -3.13532 -1.06124 0.00272 -3.13705 3.13719 1.06383 -1.07312 -0.00703 3.13603 -3.13606 -1.06242 1.07388 3.10782 -0.02518 3.14112 -0.00979 -3.13824 0.00143 -3.13909 0.01227 3.13665 -0.00649 -0.02355 3.09885 3.08230 -0.07847 0.01002 3.13388 -3.09640 0.02746 -0.71059 2.42268 2.39503 -0.75489 3.06467 0.02895 -0.05846 -3.09418 -1.03347 2.14823 2.08900 -1.01248 -3.05485 0.08232 -0.01973 3.11744 -0.00082 3.13824 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-0.00000 0.00000 0.00001 0.00001 0.00001 0.00031 0.00027 0.00028 0.00034 0.00030 0.00030 0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00003 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00002 -0.00002 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00003 -0.00004 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00004 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00010 0.00010 -0.00011 -0.00010 -0.00001 0.00006 0.00036 0.00037 0.00035 0.00009 0.00011 0.00010 0.00010 0.00031 0.00032 -0.00019 -0.00018 -0.00019 0.00025 0.00028 -0.00040 -0.00042 -0.00041 -0.00005 -0.00003 0.00006 0.00005 -0.00001 -0.00002 -0.00004 -0.00004 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00003 -0.00006 -0.00003 -0.00005 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00006 -0.00001 0.00005 -0.00001 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00031 0.00027 0.00028 0.00034 0.00030 0.00030 0.00001 0.00000 -0.00000 -0.00001 -0.00003 -0.00001 -0.00002 -0.00000 0.00000 -0.00002 0.00003 0.00001 2.64474 2.58257 2.52587 2.74175 2.29770 2.64721 2.71222 2.53847 2.73209 2.53838 2.73371 2.42638 2.50576 2.52819 2.49751 2.53178 2.66273 2.64461 2.80543 2.63525 2.82967 2.62026 2.63052 2.04660 2.83497 2.63015 2.04597 2.04706 2.06724 2.06650 2.05623 2.63183 2.62584 2.04052 2.06005 2.06197 2.05434 2.06642 2.05993 2.06583 2.05613 2.06097 2.06100 2.05602 2.06084 2.06089 2.07343 2.03190 1.91155 2.07425 2.07002 1.95780 2.00373 2.00978 2.07728 2.11611 2.08924 2.07694 2.13543 2.07066 2.06998 2.08009 2.12833 2.10873 2.08640 2.08791 2.00953 2.16223 2.11140 2.07447 2.08299 2.12572 2.10029 2.09245 2.09045 2.16258 1.95143 2.16843 1.90534 1.93005 1.94864 1.86959 1.90020 1.90810 1.96976 2.06891 2.24448 2.08742 2.04651 2.14925 2.08305 2.05560 2.14454 2.01454 2.13330 2.13534 1.92446 1.91312 1.83666 1.92595 1.93113 1.93070 1.92996 1.83979 1.93332 1.91887 1.92217 1.91824 1.82974 1.93184 1.93147 1.92319 1.92293 1.92289 1.82944 1.93156 1.93146 1.92367 1.92340 1.92254 1.67947 -1.56502 -3.05903 0.09086 -0.13286 3.04875 1.08478 -1.03882 -3.11544 -3.07512 1.07488 -3.13522 -1.06114 0.00303 -3.13674 3.13701 1.06365 -1.07331 -0.00678 3.13632 -3.13646 -1.06284 1.07347 3.10777 -0.02520 3.14117 -0.00974 -3.13824 0.00141 -3.13913 0.01224 3.13668 -0.00650 -0.02355 3.09886 3.08231 -0.07847 0.01001 3.13386 -3.09641 0.02744 -0.71062 2.42262 2.39500 -0.75495 3.06467 0.02895 -0.05846 -3.09417 -1.03348 2.14829 2.08899 -1.01242 -3.05486 0.08232 -0.01974 3.11744 -0.00082 3.13825 -3.12465 0.01442 0.99769 -1.05498 3.09952 -2.13480 2.09572 -0.03297 0.00534 -3.13372 -3.13172 0.01240 -3.14062 0.00198 0.00287 -3.13772 3.13987 -0.00273 -0.00016 3.14042 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000002 0.001098 0.000224 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.609829e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 4 4 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 14 15 15 16 18 18 18 20 21 22 23 23 23 24 24 24 25 25 25 26 26 26 12 19 17 23 17 7 24 20 25 21 26 14 19 20 19 21 11 13 14 12 17 15 16 27 18 16 28 29 30 31 32 22 22 33 34 35 36 37 38 39 40 41 42 43 44 45 1.3995 1.3666 1.3366 1.4509 1.2159 1.4008 1.4352 1.3433 1.4458 1.3433 1.4466 1.284 1.326 1.3379 1.3216 1.3398 1.4091 1.3995 1.4846 1.3945 1.4974 1.3866 1.392 1.083 1.5002 1.3918 1.0827 1.0833 1.0939 1.0936 1.0881 1.3927 1.3895 1.0798 1.0901 1.0912 1.0871 1.0935 1.0901 1.0932 1.0881 1.0906 1.0906 1.088 1.0905 1.0906 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 17 7 20 21 4 19 19 11 11 13 10 10 12 1 1 11 10 10 16 7 7 10 12 12 16 13 13 15 2 2 3 14 14 14 30 30 31 1 1 8 5 5 8 6 6 9 20 20 21 2 2 2 34 34 35 4 4 4 37 37 38 5 5 5 40 40 41 6 6 6 43 43 44 1 2 4 5 6 7 8 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 19 23 24 25 26 14 20 21 13 14 14 12 17 17 11 15 15 16 27 27 10 18 18 16 28 28 15 29 29 3 11 11 30 31 32 31 32 32 8 9 9 8 22 22 9 22 22 21 33 33 34 35 36 35 36 36 37 38 39 38 39 39 40 41 42 41 42 42 43 44 45 44 45 45 118.7991 116.4194 109.5241 118.8459 118.6037 112.1725 114.8048 115.1516 119.02 121.2444 119.7041 118.9999 122.3502 118.641 118.6015 119.1802 121.9441 120.8213 119.5418 119.6291 115.1377 123.8868 120.9737 118.8589 119.3461 121.7945 120.3375 119.8887 119.7737 123.9068 111.8089 124.2417 109.1673 110.5843 111.6485 107.1175 108.8754 109.3262 112.8591 118.5393 128.5996 119.6001 117.2568 123.1431 119.3493 117.7776 122.873 115.4249 122.2292 122.3459 110.2649 109.6116 105.2327 110.3497 110.6456 110.6212 110.5789 105.4121 110.7706 109.9437 110.1318 109.9073 104.8363 110.6861 110.6647 110.1911 110.1762 110.1732 104.8192 110.671 110.6637 110.2189 110.203 110.153 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 12 12 23 23 17 17 17 24 7 7 7 25 25 20 20 20 26 26 21 21 21 4 4 20 20 19 19 21 21 19 19 13 13 14 14 11 11 14 14 11 11 13 13 10 10 17 17 10 10 12 12 1 1 11 11 10 10 27 27 7 7 7 10 10 10 12 12 28 28 5 5 8 8 6 6 9 1 1 1 1 2 2 2 2 2 4 4 4 4 5 5 5 5 5 6 6 6 6 6 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 15 15 15 15 20 20 20 20 21 21 21 12 12 19 19 17 17 23 23 23 7 24 24 24 20 20 25 25 25 21 21 26 26 26 14 14 19 19 20 20 19 19 21 21 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 17 17 17 17 15 15 15 15 16 16 16 16 18 18 18 18 18 18 16 16 16 16 22 22 22 22 22 22 22 11 15 8 9 3 11 34 35 36 14 37 38 39 8 22 40 41 42 9 22 43 44 45 10 18 1 9 5 22 1 8 6 22 12 17 12 17 16 27 16 27 7 18 7 18 1 15 1 15 2 3 2 3 16 28 16 28 15 29 15 29 30 31 32 30 31 32 13 29 13 29 21 33 21 33 20 33 20 96.2206 -89.6746 -175.2632 5.2115 -7.6121 174.6771 62.1325 -59.5411 -178.522 -176.1966 61.5799 -179.6407 -60.8046 0.1561 -179.7399 179.748 60.9527 -61.4853 -0.4029 179.6814 -179.683 -60.8723 61.5289 178.0648 -1.4425 179.9728 -0.5608 -179.8077 0.0818 -179.8565 0.7033 179.7169 -0.3719 -1.3495 177.5512 176.603 -4.4962 0.5743 179.5579 -177.4104 1.5732 -40.7138 138.8092 137.225 -43.2521 175.5924 1.6587 -3.3495 -177.2832 -59.2135 123.0848 119.691 -58.0107 -175.0299 4.7164 -1.1302 178.6161 -0.0469 179.8079 -179.0297 0.8252 57.1454 -60.4614 177.5732 -122.3344 120.0588 -1.9065 0.3057 -179.5494 -179.4341 0.7108 -179.9423 0.1142 0.1657 -179.7778 179.9012 -0.1554 -0.0113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 712 A 686 A 686 1088 712 95 95 2412.5263664811 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 -0.0451829613 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.706275 0.000000 2.954416 2.253497 0.000000 6.485792 3.821237 4.451781 0.000000 4.560797 7.120401 5.411594 9.793780 0.000000 4.625022 6.984251 4.999775 7.896174 4.674064 0.000000 5.149681 2.999905 3.390173 1.400848 8.621181 6.706048 0.000000 2.243637 5.168529 3.697949 7.965390 2.317268 4.067286 6.701978 0.000000 2.310903 5.076531 3.391702 6.808953 4.061073 2.315909 5.474636 2.385719 0.000000 3.687511 2.999347 3.514406 3.597758 7.915203 6.143582 2.339248 5.707777 4.460459 0.000000 2.402496 2.348610 2.401995 4.228559 6.570456 5.381722 2.881330 4.359064 3.431008 1.409064 0.000000 1.399538 3.410409 3.054058 5.591597 5.826333 4.839622 4.217428 3.537914 2.675277 2.415659 1.394519 0.000000 4.160901 4.292631 4.723765 4.655649 8.501303 6.396077 3.510038 6.261587 4.819382 1.399467 2.420166 2.764195 0.000000 4.924242 3.045647 3.892061 2.229042 8.899063 7.038843 1.283989 6.792678 5.572085 1.484580 2.521805 3.787002 2.494291 0.000000 2.402838 4.592847 4.397741 6.328927 6.605823 5.171436 4.971101 4.385193 3.258286 2.812047 2.431757 1.386588 2.414960 4.295712 0.000000 3.668549 4.943138 5.078433 5.925710 7.929336 5.956372 4.675751 5.711030 4.318453 2.427440 2.796510 2.392219 1.392017 3.779502 1.391818 0.000000 2.784536 1.336638 1.215899 3.960103 6.199380 5.651592 2.811186 4.203117 3.791827 2.546705 1.497404 2.487709 3.812962 2.982011 3.781487 4.292417 0.000000 6.139037 3.987654 5.278728 2.649807 10.294346 8.467520 2.459103 8.132355 6.978128 2.597492 3.789883 4.951041 3.091545 1.500198 5.236287 4.451003 4.277550 0.000000 1.366638 4.552250 3.101647 7.009227 3.488046 3.486587 5.680068 1.326002 1.321632 4.537029 3.267916 2.381011 5.016824 5.692597 3.218359 4.485847 3.426428 7.043480 0.000000 3.459328 6.219687 4.438050 8.706339 1.343300 3.579742 7.479046 1.337868 2.717900 6.691419 5.390352 4.622097 7.233173 7.715500 5.384796 6.672535 5.171311 9.124600 2.244254 0.000000 3.506555 6.145788 4.190960 7.678642 3.575111 1.343251 6.419750 2.724066 1.339768 5.683060 4.685277 4.013589 6.049608 6.683534 4.532282 5.549151 4.849282 8.129449 2.246513 2.352050 0.000000 4.021461 6.712712 4.707903 8.630516 2.336169 2.339845 7.411784 2.401444 2.397236 6.748960 5.595037 4.884977 7.210861 7.731685 5.515750 6.672577 5.510519 9.188921 2.655867 1.392708 1.389539 0.000000 4.733974 1.450873 2.680565 4.157704 7.362310 7.679945 3.718887 5.730118 5.942637 4.350178 3.696239 4.701457 5.692154 4.108826 5.964448 6.376636 2.370098 4.940553 5.369036 6.646787 6.828802 7.202311 0.000000 6.995016 4.346846 4.505962 1.435247 9.705075 7.870764 2.316502 8.130238 7.049126 4.652299 4.982254 6.302885 5.800033 3.470892 7.194454 6.968887 4.383781 4.081877 7.298356 8.704398 7.719016 8.560413 4.286888 0.000000 4.762735 7.101601 5.739086 10.186701 1.445760 5.961976 9.044969 2.703614 4.935925 8.266209 6.871442 6.139915 8.896955 9.244096 6.969072 8.329966 6.401308 10.553888 4.028685 2.401795 4.753526 3.667058 7.246206 10.157201 0.000000 4.843793 6.878486 5.123609 7.226208 5.957183 1.446614 6.060190 4.932286 2.694434 5.481370 5.032017 4.631913 5.566841 6.316568 4.751326 5.225527 5.558040 7.662679 4.015487 4.750776 2.399499 3.667142 7.722576 7.326142 7.151204 0.000000 5.243863 5.034939 5.620114 4.704128 9.559717 7.194009 3.790702 7.334881 5.796800 2.150822 3.402443 3.847075 1.083017 2.691765 3.392605 2.145059 4.692469 2.817434 6.077338 8.278952 6.976029 8.189218 6.381305 5.954205 9.977480 6.221941 0.000000 2.615885 5.458752 5.105732 7.394361 6.342713 5.163795 6.025034 4.253099 3.341555 3.894447 3.401910 2.136888 3.406650 5.378225 1.082682 2.167314 4.623864 6.295435 3.238521 5.186831 4.485512 5.351077 6.779540 8.215515 6.694600 4.891683 4.300481 0.000000 4.544723 5.996525 6.144544 6.780053 8.646159 6.499218 5.594962 6.490257 5.053802 3.405922 3.879764 3.375965 2.148022 4.641147 2.146619 1.083258 5.375537 5.108510 5.292274 7.399741 6.201143 7.340822 7.437360 7.870514 9.067777 5.683733 2.467287 2.500281 0.000000 6.558992 3.829937 5.431049 2.587291 10.604083 9.140992 2.764195 8.485841 7.571376 3.313172 4.267730 5.509380 4.014239 2.127191 5.962948 5.320026 4.432707 1.093937 7.504280 9.509102 8.715961 9.677877 4.538892 3.937654 10.757216 8.442487 3.848760 7.016604 6.031710 0.000000 6.968190 4.920390 5.984533 2.670128 11.026509 8.804646 2.805561 8.908748 7.545251 3.315013 4.589403 5.729637 3.618251 2.144768 5.919392 5.001753 5.096181 1.093551 7.767681 9.820646 8.622600 9.754755 5.782336 4.052419 11.384060 7.871048 3.094883 6.971413 5.542636 1.759761 0.000000 6.105929 4.367769 5.761899 3.722417 10.478062 8.744205 3.341315 8.233496 7.129710 2.678708 3.916721 4.865373 2.756115 2.153830 4.919660 4.005869 4.659885 1.088110 7.129974 9.300742 8.355690 9.423823 5.474775 5.147737 10.680727 7.927550 2.355098 5.919214 4.527172 1.775063 1.779726 0.000000 5.101112 7.678732 5.592444 9.423421 2.598981 2.607942 8.256302 3.380204 3.378087 7.728499 6.611965 5.941149 8.182190 8.656245 6.529261 7.648329 6.477121 10.130057 3.735657 2.170166 2.168483 1.079797 8.076980 9.242011 4.041723 4.050630 9.130173 6.329931 8.274802 10.623521 10.645915 10.405608 0.000000 4.550707 2.095005 2.660390 5.140524 6.605817 7.526417 4.592819 5.172673 5.782117 5.003812 4.088968 4.840845 6.302733 4.994135 6.172832 6.797812 2.684413 5.927683 5.055706 6.040588 6.563276 6.733281 1.090128 5.139034 6.376916 7.772158 7.098749 6.860177 7.863512 5.585612 6.791393 6.396210 7.574307 0.000000 5.263725 2.087671 2.707766 3.567795 7.656166 7.564188 3.335627 6.142061 6.087020 4.526854 4.010881 5.137908 5.921888 4.042053 6.400592 6.724730 2.656860 4.930424 5.717861 6.908666 6.860536 7.289101 1.091150 3.401083 7.699748 7.548136 6.536875 7.269049 7.791084 4.537319 5.612258 5.646922 8.088932 1.790609 0.000000 5.501928 2.028711 3.731125 4.428924 8.278465 8.718539 4.216088 6.622357 6.908376 4.833540 4.372491 5.397926 6.114642 4.446662 6.568256 6.870171 3.236989 4.968213 6.277834 7.605514 7.852904 8.227037 1.087113 4.676877 8.041096 8.711979 6.704423 7.397504 7.890769 4.362508 5.838873 5.447534 9.119708 1.790499 1.791077 0.000000 6.603819 3.795552 3.897369 2.087820 9.050033 7.712779 2.595874 7.571715 6.777358 4.775588 4.811839 6.106058 6.060794 3.768669 7.157307 7.128725 3.913336 4.537095 6.879381 8.142057 7.419536 8.115747 3.456224 1.093503 9.417131 7.363551 6.382114 8.139281 8.106889 4.276095 4.739976 5.546152 8.797415 4.222899 2.465169 3.910250 0.000000 8.039280 5.180966 5.533937 2.019841 10.733501 8.915171 3.229881 9.188288 8.138932 5.548925 5.979802 7.326515 6.639812 4.240557 8.185240 7.875756 5.378591 4.536807 8.376579 9.762210 8.795848 9.623718 4.981226 1.090070 11.154869 8.341673 6.674072 9.223980 8.739509 4.237474 4.357237 5.622739 10.282675 5.865860 4.080331 5.192613 1.788064 0.000000 7.036459 4.903498 4.591974 2.089938 9.512711 7.258353 2.592392 8.037808 6.733854 4.819888 5.126655 6.343041 5.869863 3.804563 7.177337 6.962167 4.645233 4.590661 7.166503 8.478661 7.272662 8.165994 4.955422 1.093197 10.112436 6.653412 6.028581 8.158931 7.826529 4.672672 4.442607 5.624649 8.770129 5.697368 4.054416 5.505566 1.792682 1.787415 0.000000 5.850283 8.076931 6.690262 11.140492 2.019824 6.693807 10.034667 3.760755 5.907844 9.335477 7.938330 7.225067 9.979710 10.283022 8.042176 9.406582 7.410166 11.600590 5.078927 3.254887 5.574215 4.355162 8.112761 11.034048 1.088057 7.966730 11.059346 7.735111 10.129320 11.778210 12.426111 11.748157 4.495326 7.188250 8.536313 8.888922 10.257043 12.011717 10.973950 0.000000 4.518474 6.339040 5.099134 9.521104 2.096108 6.209425 8.452449 2.698742 4.970762 7.833988 6.425004 5.875079 8.599351 8.697764 6.864108 8.179714 5.766612 9.978126 3.958344 2.721331 4.959472 4.023091 6.343419 9.458727 1.090622 7.307167 9.673775 6.743080 9.004202 10.089126 10.833890 10.155054 4.517430 5.418632 6.815518 7.104988 8.657186 10.420219 9.496530 1.786752 0.000000 4.526004 7.186017 6.033918 10.414279 2.095857 6.214389 9.211522 2.703520 4.975647 8.168885 6.800845 5.914489 8.668917 9.259693 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8.167029 7.295495 7.518565 1.786947 0.000000 4.609612 6.957686 5.434895 7.463973 6.205985 2.096547 6.222398 4.967872 2.691413 5.248925 4.881574 4.282516 5.086157 6.255221 4.105143 4.537412 5.667923 7.515736 3.948406 4.957409 2.721770 4.024861 7.959930 7.761846 7.310806 1.090582 5.728154 4.122520 4.853995 8.365221 7.754297 7.633810 4.528020 8.043002 7.904644 8.893392 7.843447 8.784819 7.169804 8.175972 7.519611 7.311076 1.786803 1.788345 0.000000 C17H19N3O6 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 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1274,-.033,-1.5545;-1.9019,2.0084,-.9286;-.2607,1.524,.5377;-4.5247,.7231,1.5354;5.1286,1.4532,.0525;2.8582,-1.9802,2.267;-3.3508,.2007,.9773;3.0977,.7068,-.7769;1.9432,-1.0476,.3549;-2.3635,-.9525,-.8024;-1.1613,-.2189,-.8481;-.0354,-.8017,-1.4289;-2.3995,-2.2327,-1.3666;-3.5711,-.4107,-.13;-.0729,-2.0679,-1.9926;-1.2653,-2.7848,-1.9552;-1.0536,1.1766,-.3162;-4.9327,-.576,-.7377;2.096,-.1431,-.5966;4.0687,.6326,.1404;2.9305,-1.0951,1.2592;4.0429,-.264,1.2058;-1.967,3.3617,-.4095;-4.2028,1.4676,2.7195;5.1879,2.4018,-1.0369;1.7044,-2.8494,2.3439;-3.317,-2.8069,-1.3298;.8207,-2.4708,-2.4524;-1.3093,-3.7784,-2.3847;-5.3823,.4103,-.8855;-5.59,-1.1315,-.063;-4.8849,-1.0883,-1.6965;4.8333,-.3089,1.94;-.9996,3.8532,-.5144;-2.2688,3.3377,.6388;-2.7192,3.8633,-1.0131;-3.5481,2.3095,2.4781;-5.1564,1.8349,3.0989;-3.7285,.8239,3.4652;6.1208,2.9411,-.8863;4.3436,3.0908,-.9941;5.2031,1.8847,-1.9971;1.8727,-3.4575,3.2303;.7897,-2.2661,2.455;1.6406,-3.4834,1.4588; 0.3142631 0.1254095 0.1165568 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= 686 RedAO= T EigKep= 1.15D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.68D-07 NBFU= 684 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.20806683466 -1275.20806683 1 1.270168575615e+03 -7.808067705825e+03 2.850192321503e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 13957 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 740000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.60D-14 1.00D-09 XBig12= 2.63D+02 6.22D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.60D-14 1.00D-09 XBig12= 4.82D+01 8.79D-01. 135 vectors produced by pass 2 Test12= 5.60D-14 1.00D-09 XBig12= 4.04D-01 4.78D-02. 135 vectors produced by pass 3 Test12= 5.60D-14 1.00D-09 XBig12= 1.82D-03 3.59D-03. 135 vectors produced by pass 4 Test12= 5.60D-14 1.00D-09 XBig12= 4.87D-06 1.61D-04. 114 vectors produced by pass 5 Test12= 5.60D-14 1.00D-09 XBig12= 8.39D-09 5.95D-06. 57 vectors produced by pass 6 Test12= 5.60D-14 1.00D-09 XBig12= 1.24D-11 3.20D-07. 3 vectors produced by pass 7 Test12= 5.60D-14 1.00D-09 XBig12= 2.09D-14 1.86D-08. InvSVY: IOpt=1 It= 1 EMax= 2.31D-14 Solved reduced A of dimension 849 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 358.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 389.091 25.131 360.449 -7.910 21.725 325.303 392.096 26.847 367.059 -3.665 19.727 342.001 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT142797.800S 2022-06-27T18:36:26.000 -19.18617 -19.18207 -19.17408 -19.17389 -19.17388 -19.13004 -14.36640 -14.32284 -14.32218 -10.32528 -10.31727 -10.29057 -10.29031 -10.25784 -10.22912 -10.22011 -10.21780 -10.21773 -10.21220 -10.21145 -10.21037 -10.19133 -10.19006 -10.18903 -10.17938 -10.16984 -1.12573 -1.11721 -1.09562 -1.09521 -1.09259 -1.03720 -0.98828 -0.90798 -0.90508 -0.87235 -0.80902 -0.79153 -0.77637 -0.74242 -0.73686 -0.72804 -0.70106 -0.68794 -0.68435 -0.65140 -0.63727 -0.62005 -0.59201 -0.57422 -0.56566 -0.55223 -0.54246 -0.52332 -0.52227 -0.50453 -0.49984 -0.49560 -0.49414 -0.48422 -0.47863 -0.47728 -0.47612 -0.47494 -0.46935 -0.44766 -0.44160 -0.43882 -0.43124 -0.42595 -0.42213 -0.41854 -0.40699 -0.40265 -0.39596 -0.38264 -0.38070 -0.37702 -0.37256 -0.37208 -0.36600 -0.36554 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1.94305 1.95599 1.95999 1.96614 1.97712 1.98376 1.99165 2.00216 2.00508 2.00951 2.02045 2.03201 2.03489 2.04899 2.06360 2.08274 2.09452 2.10261 2.10930 2.11620 2.11718 2.12085 2.12588 2.12749 2.14816 2.14921 2.17598 2.18117 2.20264 2.20927 2.21283 2.22327 2.24918 2.26395 2.29188 2.30679 2.32302 2.33805 2.35156 2.35565 2.37075 2.39130 2.41321 2.43054 2.43325 2.43395 2.44919 2.45252 2.45431 2.46436 2.48067 2.48895 2.49983 2.51098 2.51203 2.53334 2.53407 2.53806 2.54061 2.54531 2.54959 2.55141 2.56174 2.57557 2.58877 2.60176 2.60854 2.62050 2.62596 2.64956 2.66308 2.67052 2.67623 2.68940 2.69345 2.71557 2.72632 2.73050 2.73602 2.75179 2.75691 2.75802 2.76406 2.77348 2.77797 2.78686 2.78935 2.80403 2.80785 2.81590 2.82279 2.83300 2.83933 2.84394 2.84691 2.85675 2.86643 2.87721 2.88579 2.89384 2.89907 2.91094 2.95787 2.97544 2.98133 2.98878 3.00706 3.00929 3.02975 3.03488 3.03860 3.04217 3.06113 3.07685 3.09313 3.09768 3.11441 3.12051 3.12973 3.13424 3.15176 3.16967 3.18091 3.21050 3.21940 3.22487 3.23262 3.23566 3.24559 3.26326 3.29970 3.31727 3.34046 3.35587 3.36499 3.37196 3.37827 3.40354 3.42995 3.45467 3.47345 3.52360 3.54798 3.56102 3.57183 3.60768 3.67175 3.68429 3.70127 3.78494 3.78885 3.79020 3.79401 3.80047 3.80201 3.80397 3.81782 3.83545 3.85480 3.88579 3.89561 3.94923 3.97090 3.98116 3.98650 3.99754 4.00263 4.04524 4.05683 4.07147 4.07551 4.12175 4.13170 4.14775 4.19082 4.23482 4.27823 4.29715 4.31264 4.45430 4.45867 4.61389 4.70377 4.84514 4.91017 5.00536 5.01281 5.02184 5.10772 5.13048 5.18732 5.25163 5.28045 5.35121 5.37721 5.39628 5.45921 5.47375 5.60984 5.72263 5.73532 5.82627 5.88860 5.96252 23.58211 23.72711 23.83697 23.89687 23.90122 23.91591 23.92046 23.92563 23.92667 23.93756 23.94818 23.96026 23.99130 24.06297 24.07666 24.10545 24.17521 35.56836 35.64179 35.71189 49.90582 49.92251 49.93015 49.97337 49.99653 50.01283 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 O O O O O O N N N 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 0.000857 0.062066 -0.264231 0.080825 -0.233983 -0.239132 -0.354969 -0.252329 -0.010800 0.647693 0.926693 -0.621624 -0.522715 0.017638 0.344043 -0.228579 -0.921096 -0.759771 -0.347053 0.283311 0.442146 -0.551751 -0.209768 -0.255818 -0.257153 -0.228519 0.179215 0.179675 0.179763 0.193218 0.199121 0.182772 0.174092 0.186631 0.185280 0.182902 0.167288 0.178675 0.168508 0.186583 0.180846 0.181102 0.185523 0.182695 0.180128 -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 26 O O O O O O N N N C C C C C C C C C C C C C C C C C 0.000857 0.062066 -0.264231 0.080825 -0.233983 -0.239132 -0.354969 -0.252329 -0.010800 0.647693 0.926693 -0.621624 -0.343500 0.017638 0.523718 -0.048816 -0.921096 -0.184660 -0.347053 0.283311 0.442146 -0.377659 0.345046 0.258653 0.291377 0.319827 0.00000 -1.55571577e+00 -7.12187872e-01 -5.84619709e-01 3.89091386e+02 2.51305198e+01 3.60448738e+02 -7.91002891e+00 2.17251106e+01 3.25303364e+02 -3.0202 -0.0009 -0.0006 -0.0003 3.5966 8.1866 18.7945 20.0473 36.0495 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 18.7491 19.7786 35.9657 41.5857 63.9323 68.7885 72.8675 82.3544 98.4548 112.3397 114.0034 119.4084 143.6663 158.8862 167.2579 176.2016 179.4358 183.6592 195.0813 202.1374 231.6528 235.4103 241.1249 256.0824 260.7562 281.1552 313.8799 335.9457 339.6069 362.4740 379.6794 404.4538 424.2877 463.6084 490.2368 506.6482 540.1966 571.4019 592.3744 623.1896 634.8687 660.7761 682.6908 698.4402 705.1719 726.3895 736.0576 774.2488 782.1707 787.7070 826.6186 832.7070 840.3888 887.7796 914.4595 939.5961 943.2906 962.5543 998.9465 1003.5500 1009.1470 1033.3440 1041.7335 1054.8035 1064.8986 1079.4576 1085.7597 1123.6588 1158.6023 1166.9212 1167.5272 1167.8644 1168.4777 1172.4503 1203.4529 1205.0246 1208.6846 1210.3568 1223.5778 1271.0004 1274.1962 1316.3714 1323.2868 1340.2791 1360.6683 1384.7383 1391.6145 1424.7739 1459.6249 1460.8402 1462.4269 1467.7303 1468.8515 1470.2724 1474.3923 1475.2119 1475.3831 1477.0621 1479.3919 1482.8093 1485.0238 1488.5228 1489.4186 1504.9074 1580.8878 1607.0404 1614.1284 1638.1939 1681.3016 1700.1483 3024.7869 3038.3833 3052.8533 3053.4674 3054.7816 3091.0722 3097.6458 3133.4534 3134.3842 3137.1397 3138.0180 3147.5302 3159.0134 3159.6333 3170.9665 3186.6068 3198.8947 3208.3134 3232.9404 6.2203 4.6522 5.1810 3.4917 3.7729 2.9391 4.3578 2.9783 3.3428 3.7220 3.4574 1.9747 1.4125 2.7251 2.6743 1.4721 2.4705 1.4386 2.1085 1.6873 3.8075 2.5365 4.1516 3.5268 4.8425 5.5756 4.1190 5.0606 4.3026 5.2279 5.1321 5.9389 4.2272 7.5833 5.3071 6.7069 4.2030 5.4901 4.0246 6.4361 5.9310 6.0504 4.8788 2.9532 11.6256 5.5051 3.8216 4.4914 3.3640 2.2089 2.6184 3.6266 4.3095 5.9845 5.9250 1.6647 4.4507 7.5273 8.9110 8.9061 1.3489 2.3430 1.6455 5.1488 4.3491 2.3968 3.6033 2.3443 1.8242 1.2668 1.2800 1.2780 2.2857 1.2681 1.4440 1.5320 1.5061 1.5278 1.7598 4.3206 2.7190 7.8798 8.3973 4.1836 6.7578 4.0303 1.1921 2.2781 1.0855 1.2429 1.2079 1.0467 1.1865 1.0486 1.0447 1.0621 1.0433 1.0732 1.0864 2.2834 1.0525 1.4812 1.3896 2.3801 9.7936 7.3331 8.7013 6.6446 10.6121 11.5492 1.0306 1.0386 1.0294 1.0293 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyriminobac_methyl_E CONF47 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 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 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 712 A 686 A 686 1088 712 95 95 2412.5263664811 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 -0.0451829613 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.706275 0.000000 2.954416 2.253497 0.000000 6.485792 3.821237 4.451781 0.000000 4.560797 7.120401 5.411594 9.793780 0.000000 4.625022 6.984251 4.999775 7.896174 4.674064 0.000000 5.149681 2.999905 3.390173 1.400848 8.621181 6.706048 0.000000 2.243637 5.168529 3.697949 7.965390 2.317268 4.067286 6.701978 0.000000 2.310903 5.076531 3.391702 6.808953 4.061073 2.315909 5.474636 2.385719 0.000000 3.687511 2.999347 3.514406 3.597758 7.915203 6.143582 2.339248 5.707777 4.460459 0.000000 2.402496 2.348610 2.401995 4.228559 6.570456 5.381722 2.881330 4.359064 3.431008 1.409064 0.000000 1.399538 3.410409 3.054058 5.591597 5.826333 4.839622 4.217428 3.537914 2.675277 2.415659 1.394519 0.000000 4.160901 4.292631 4.723765 4.655649 8.501303 6.396077 3.510038 6.261587 4.819382 1.399467 2.420166 2.764195 0.000000 4.924242 3.045647 3.892061 2.229042 8.899063 7.038843 1.283989 6.792678 5.572085 1.484580 2.521805 3.787002 2.494291 0.000000 2.402838 4.592847 4.397741 6.328927 6.605823 5.171436 4.971101 4.385193 3.258286 2.812047 2.431757 1.386588 2.414960 4.295712 0.000000 3.668549 4.943138 5.078433 5.925710 7.929336 5.956372 4.675751 5.711030 4.318453 2.427440 2.796510 2.392219 1.392017 3.779502 1.391818 0.000000 2.784536 1.336638 1.215899 3.960103 6.199380 5.651592 2.811186 4.203117 3.791827 2.546705 1.497404 2.487709 3.812962 2.982011 3.781487 4.292417 0.000000 6.139037 3.987654 5.278728 2.649807 10.294346 8.467520 2.459103 8.132355 6.978128 2.597492 3.789883 4.951041 3.091545 1.500198 5.236287 4.451003 4.277550 0.000000 1.366638 4.552250 3.101647 7.009227 3.488046 3.486587 5.680068 1.326002 1.321632 4.537029 3.267916 2.381011 5.016824 5.692597 3.218359 4.485847 3.426428 7.043480 0.000000 3.459328 6.219687 4.438050 8.706339 1.343300 3.579742 7.479046 1.337868 2.717900 6.691419 5.390352 4.622097 7.233173 7.715500 5.384796 6.672535 5.171311 9.124600 2.244254 0.000000 3.506555 6.145788 4.190960 7.678642 3.575111 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AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1274,-.033,-1.5545;-1.9019,2.0084,-.9286;-.2607,1.524,.5377;-4.5247,.7231,1.5354;5.1286,1.4532,.0525;2.8582,-1.9802,2.267;-3.3508,.2007,.9773;3.0977,.7068,-.7769;1.9432,-1.0476,.3549;-2.3635,-.9525,-.8024;-1.1613,-.2189,-.8481;-.0354,-.8017,-1.4289;-2.3995,-2.2327,-1.3666;-3.5711,-.4107,-.13;-.0729,-2.0679,-1.9926;-1.2653,-2.7848,-1.9552;-1.0536,1.1766,-.3162;-4.9327,-.576,-.7377;2.096,-.1431,-.5966;4.0687,.6326,.1404;2.9305,-1.0951,1.2592;4.0429,-.264,1.2058;-1.967,3.3617,-.4095;-4.2028,1.4676,2.7195;5.1879,2.4018,-1.0369;1.7044,-2.8494,2.3439;-3.317,-2.8069,-1.3298;.8207,-2.4708,-2.4524;-1.3093,-3.7784,-2.3847;-5.3823,.4103,-.8855;-5.59,-1.1315,-.063;-4.8849,-1.0883,-1.6965;4.8333,-.3089,1.94;-.9996,3.8532,-.5144;-2.2688,3.3377,.6388;-2.7192,3.8633,-1.0131;-3.5481,2.3095,2.4781;-5.1564,1.8349,3.0989;-3.7285,.8239,3.4652;6.1208,2.9411,-.8863;4.3436,3.0908,-.9941;5.2031,1.8847,-1.9971;1.8727,-3.4575,3.2303;.7897,-2.2661,2.455;1.6406,-3.4834,1.4588; 0.3142631 0.1254095 0.1165568 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= 686 RedAO= T EigKep= 1.15D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.68D-07 NBFU= 684 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.20806683492 -1275.20806683486 0.000000000059 -1275.20806683 2 1.270168576706e+03 -7.808067707333e+03 2.850192321921e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 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. PT1842.400S 2022-06-27T18:37:48.000 -19.18617 -19.18207 -19.17408 -19.17389 -19.17388 -19.13004 -14.36640 -14.32284 -14.32218 -10.32528 -10.31727 -10.29057 -10.29031 -10.25784 -10.22912 -10.22011 -10.21780 -10.21773 -10.21220 -10.21145 -10.21037 -10.19133 -10.19006 -10.18903 -10.17938 -10.16984 -1.12573 -1.11721 -1.09562 -1.09521 -1.09259 -1.03720 -0.98828 -0.90798 -0.90508 -0.87235 -0.80902 -0.79153 -0.77637 -0.74242 -0.73686 -0.72804 -0.70106 -0.68794 -0.68435 -0.65140 -0.63727 -0.62005 -0.59201 -0.57422 -0.56566 -0.55223 -0.54246 -0.52332 -0.52227 -0.50453 -0.49984 -0.49560 -0.49414 -0.48422 -0.47863 -0.47728 -0.47612 -0.47494 -0.46935 -0.44766 -0.44160 -0.43882 -0.43124 -0.42595 -0.42213 -0.41854 -0.40699 -0.40265 -0.39596 -0.38264 -0.38070 -0.37702 -0.37256 -0.37208 -0.36600 -0.36554 -0.36155 -0.35844 -0.33855 -0.32349 -0.31787 -0.30883 -0.29355 -0.29185 -0.28780 -0.28487 -0.26859 -0.24964 -0.24626 -0.05833 -0.04254 -0.02286 -0.02118 -0.00567 0.00255 0.01044 0.01301 0.01928 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0.40471 0.40864 0.41616 0.41742 0.42332 0.42861 0.43295 0.44082 0.44348 0.44996 0.45365 0.45789 0.45888 0.46235 0.46660 0.46833 0.48074 0.48294 0.48945 0.49449 0.49902 0.51044 0.51690 0.52061 0.52589 0.53360 0.53761 0.54528 0.55123 0.55662 0.56274 0.56673 0.57053 0.57804 0.58235 0.58662 0.58875 0.60406 0.60762 0.60982 0.61348 0.61736 0.62101 0.62858 0.63385 0.63754 0.64645 0.64943 0.65448 0.65483 0.65831 0.66865 0.67100 0.67972 0.68188 0.69163 0.69187 0.69818 0.70559 0.71012 0.71274 0.71545 0.71927 0.72362 0.72776 0.73195 0.73791 0.74207 0.74268 0.75426 0.75610 0.76074 0.76384 0.77042 0.77367 0.78317 0.78448 0.80008 0.80373 0.80996 0.81410 0.82779 0.83449 0.84279 0.84858 0.85436 0.87442 0.87872 0.88792 0.90118 0.90634 0.91137 0.91815 0.92384 0.94148 0.94620 0.95287 0.95834 0.96251 0.96844 0.98349 0.99063 0.99547 1.00756 1.00988 1.01403 1.01744 1.01959 1.02558 1.03102 1.03863 1.05222 1.05525 1.06316 1.07483 1.07913 1.08413 1.08481 1.09538 1.10178 1.10409 1.10963 1.11615 1.12701 1.14319 1.14867 1.15512 1.16028 1.16812 1.18344 1.19573 1.19943 1.20890 1.21633 1.22616 1.22882 1.24267 1.25130 1.26566 1.27422 1.27907 1.28954 1.30097 1.31084 1.33230 1.33502 1.34239 1.34690 1.35819 1.36304 1.36573 1.36721 1.37996 1.39328 1.40581 1.41714 1.42551 1.44665 1.44706 1.45245 1.45445 1.45700 1.46409 1.47362 1.48040 1.48778 1.49993 1.51262 1.51658 1.52344 1.53684 1.54178 1.54588 1.55096 1.55250 1.56017 1.56716 1.56899 1.57884 1.58281 1.58899 1.59970 1.60408 1.60623 1.61669 1.62970 1.63097 1.63356 1.64141 1.65528 1.66124 1.66704 1.67492 1.67731 1.68192 1.69402 1.70081 1.70566 1.71047 1.71308 1.71934 1.72190 1.73074 1.74093 1.74223 1.75131 1.76209 1.77349 1.77987 1.78913 1.79173 1.79902 1.80443 1.81147 1.82935 1.83692 1.84289 1.86944 1.87353 1.88083 1.89847 1.90369 1.91808 1.92948 1.93689 1.94305 1.95599 1.95999 1.96614 1.97712 1.98376 1.99165 2.00216 2.00508 2.00951 2.02045 2.03201 2.03489 2.04899 2.06360 2.08274 2.09452 2.10261 2.10930 2.11620 2.11718 2.12085 2.12588 2.12749 2.14816 2.14921 2.17598 2.18117 2.20264 2.20927 2.21283 2.22327 2.24918 2.26395 2.29188 2.30679 2.32302 2.33805 2.35156 2.35565 2.37075 2.39130 2.41321 2.43054 2.43325 2.43395 2.44919 2.45252 2.45431 2.46436 2.48067 2.48895 2.49983 2.51098 2.51203 2.53334 2.53407 2.53806 2.54061 2.54531 2.54959 2.55141 2.56174 2.57557 2.58877 2.60176 2.60854 2.62050 2.62596 2.64956 2.66308 2.67052 2.67623 2.68940 2.69345 2.71557 2.72632 2.73050 2.73602 2.75179 2.75691 2.75802 2.76406 2.77348 2.77797 2.78686 2.78935 2.80403 2.80785 2.81590 2.82279 2.83300 2.83933 2.84394 2.84691 2.85675 2.86643 2.87721 2.88579 2.89384 2.89907 2.91094 2.95787 2.97544 2.98133 2.98878 3.00706 3.00929 3.02975 3.03488 3.03860 3.04217 3.06113 3.07685 3.09313 3.09768 3.11441 3.12051 3.12973 3.13424 3.15176 3.16967 3.18091 3.21050 3.21940 3.22487 3.23262 3.23566 3.24559 3.26326 3.29970 3.31727 3.34046 3.35587 3.36499 3.37196 3.37827 3.40354 3.42995 3.45467 3.47345 3.52360 3.54798 3.56102 3.57183 3.60768 3.67175 3.68429 3.70127 3.78494 3.78885 3.79020 3.79401 3.80047 3.80201 3.80397 3.81782 3.83545 3.85480 3.88579 3.89561 3.94923 3.97090 3.98116 3.98650 3.99754 4.00263 4.04524 4.05683 4.07147 4.07551 4.12175 4.13170 4.14775 4.19082 4.23482 4.27823 4.29715 4.31264 4.45430 4.45867 4.61389 4.70377 4.84514 4.91017 5.00536 5.01281 5.02184 5.10771 5.13048 5.18732 5.25163 5.28045 5.35121 5.37721 5.39628 5.45921 5.47375 5.60984 5.72263 5.73532 5.82627 5.88860 5.96252 23.58211 23.72711 23.83697 23.89687 23.90122 23.91591 23.92046 23.92563 23.92667 23.93756 23.94818 23.96026 23.99130 24.06297 24.07666 24.10545 24.17521 35.56836 35.64179 35.71189 49.90582 49.92251 49.93015 49.97337 49.99653 50.01283 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 O O O O O O N N N 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 0.000857 0.062065 -0.264231 0.080825 -0.233983 -0.239132 -0.354969 -0.252329 -0.010800 0.647693 0.926693 -0.621624 -0.522715 0.017638 0.344043 -0.228579 -0.921096 -0.759771 -0.347053 0.283311 0.442146 -0.551751 -0.209768 -0.255818 -0.257153 -0.228519 0.179215 0.179675 0.179763 0.193218 0.199121 0.182772 0.174092 0.186631 0.185280 0.182902 0.167288 0.178675 0.168508 0.186583 0.180846 0.181102 0.185523 0.182695 0.180128 -0.00000 -3.9542 -1.8102 -1.4860 4.5957 -131.9883 -120.2167 -145.4999 2.0698 -3.9570 3.5457 0.5800 12.3516 -12.9316 2.0698 -3.9570 3.5457 -26.5095 30.4114 42.1481 -21.3224 50.5907 -32.0595 -21.9393 -8.9655 -13.2320 -36.8118 -8264.9642 -2266.8794 -1799.0093 243.1492 -193.8277 -32.5011 -31.8888 -132.0968 7.3915 -1606.3670 -1629.5179 -636.8442 19.4327 -36.0650 -50.6593 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 APULGAR 2022-06-27T00:00:00.000 0 Wavefunction pyriminobac_methyl_E CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2080668 RMSD=3.009e-09 Dipole=-1.4536779,-0.7851586,0.7345659 Quadrupole=-2.4772083,0.9800772,1.4971311,-4.5056098,-3.3227033,-8.3926822 PG=C01 [X(C17H19N3O6)] 0 0.5912838943 -1.323788637 -1.2810021351 0 -2.516157236 0.6954966794 -1.3336726949 0 -0.4607051518 1.3773944067 -0.7104717541 0 -3.9674178342 1.9474241356 1.9721360876 0 4.4378449837 0.5523974964 -2.8573141772 0 3.7313493173 0.2069477157 1.7501145682 0 -2.9139475559 1.0969865042 1.6125107027 0 2.4796727764 -0.4052499932 -2.0710544326 0 2.1239621209 -0.5820453681 0.2813632657 0 -2.238235749 -1.0759966806 1.0706262764 0 -1.2978808563 -0.7307839668 0.079655769 0 -0.2818060082 -1.6336395946 -0.2319969352 0 -2.141492905 -2.3260698904 1.6922890103 0 -3.2950877466 -0.1234373963 1.4945035505 0 -0.1895318405 -2.8742905866 0.380292324 0 -1.1269566447 -3.2158742723 1.3507110446 0 -1.36308251 0.5634275085 -0.6706667003 0 -4.6986319654 -0.5894751325 1.7464311406 0 1.7906909933 -0.7378806773 -0.9880293202 0 3.6617081662 0.172667224 -1.8287857711 0 3.3114557611 0.0018984974 0.4907620382 0 4.1438627795 0.4106399786 -0.5440553342 0 -2.7363633799 1.9658341031 -1.9990940779 0 -3.5000597797 3.3041332473 2.0012973653 0 3.9682022378 0.3268995599 -4.205946586 0 2.8756992985 -0.2053602016 2.8412415158 0 -2.8554548311 -2.5972631454 2.4601676797 0 0.6036927928 -3.5515821137 0.0899964183 0 -1.0644724252 -4.1783860697 1.8437774295 0 -5.3832085942 -0.0341377587 1.0986242968 0 -4.9931180254 -0.3820731733 2.7789604068 0 -4.8102748397 -1.6532901527 1.546888765 0 5.0990198407 0.8815424139 -0.3654846294 0 -1.976579565 2.1282247451 -2.763775292 0 -2.7141713609 2.7726130437 -1.2647752153 0 -3.7224548023 1.8851548411 -2.4495702608 0 -3.1499199782 3.6113944134 1.0119832045 0 -4.3639282203 3.901931399 2.2921963712 0 -2.7003544118 3.4229554233 2.7371179779 0 4.7576420649 0.717399242 -4.8448236076 0 3.0375025402 0.8664999204 -4.3850734861 0 3.8268675063 -0.7385607208 -4.3911817646 0 3.4223032808 0.0669130937 3.7417073071 0 1.9228035557 0.3237132823 2.8042987228 0 2.7086217894 -1.2827067314 2.8133492787 Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5913,-1.3238,-1.281;-2.5162,.6955,-1.3337;-.4607,1.3774,-.7105;-3.9674,1.9474,1.9721;4.4378,.5524,-2.8573;3.7313,.2069,1.7501;-2.9139,1.097,1.6125;2.4797,-.4052,-2.0711;2.124,-.582,.2814;-2.2382,-1.076,1.0706;-1.2979,-.7308,.0797;-.2818,-1.6336,-.232;-2.1415,-2.3261,1.6923;-3.2951,-.1234,1.4945;-.1895,-2.8743,.3803;-1.127,-3.2159,1.3507;-1.3631,.5634,-.6707;-4.6986,-.5895,1.7464;1.7907,-.7379,-.988;3.6617,.1727,-1.8288;3.3115,.0019,.4908;4.1439,.4106,-.5441;-2.7364,1.9658,-1.9991;-3.5001,3.3041,2.0013;3.9682,.3269,-4.2059;2.8757,-.2054,2.8412;-2.8555,-2.5973,2.4602;.6037,-3.5516,.09;-1.0645,-4.1784,1.8438;-5.3832,-.0341,1.0986;-4.9931,-.3821,2.779;-4.8103,-1.6533,1.5469;5.099,.8815,-.3655;-1.9766,2.1282,-2.7638;-2.7142,2.7726,-1.2648;-3.7225,1.8852,-2.4496;-3.1499,3.6114,1.012;-4.3639,3.9019,2.2922;-2.7004,3.423,2.7371;4.7576,.7174,-4.8448;3.0375,.8665,-4.3851;3.8269,-.7386,-4.3912;3.4223,.0669,3.7417;1.9228,.3237,2.8043;2.7086,-1.2827,2.8133; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyriminobac_methyl_E CONF47 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 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 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 712 A 686 A 686 1088 712 95 95 2412.5263664811 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 -0.0451829613 PCM SMD-Coulomb. 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0.3142631 0.1254095 0.1165568 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= 686 RedAO= T EigKep= 1.15D-06 NBF= 686 NBsUse= 684 1.00D-06 EigRej= 3.68D-07 NBFU= 684 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= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.20806683493 -1275.20806683 1 1.270168578535e+03 -7.808067708201e+03 2.850192320960e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245694038 LenY= 4245186382 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 4.5092 274.96 0.1574 0.000 93 96 -0.14265 93 97 -0.11065 95 96 0.61824 95 97 -0.25824 -1275.04235537 2 Singlet-A 4.6758 265.16 0.0082 0.000 94 96 0.68577 95 96 0.11881 3 Singlet-A 4.8074 257.90 0.1081 0.000 93 96 0.42361 94 96 -0.11998 95 96 0.28310 95 97 0.45223 4 Singlet-A 5.0441 245.80 0.0079 0.000 94 97 0.66307 95 97 0.19108 5 Singlet-A 5.1021 243.01 0.1614 0.000 90 96 0.16591 92 97 0.12183 93 96 0.44781 94 97 0.19559 95 97 -0.39609 95 100 -0.13009 6 Singlet-A 5.2716 235.19 0.0181 0.000 89 96 0.14401 90 96 0.63128 90 97 0.13975 93 96 -0.10454 7 Singlet-A 5.3519 231.66 0.0939 0.000 88 96 0.18136 88 97 -0.16766 89 96 -0.10993 92 96 -0.33687 92 97 0.10469 93 97 0.45039 93 100 0.11560 94 98 -0.11137 95 98 -0.11863 8 Singlet-A 5.4022 229.51 0.1379 0.000 91 98 0.16381 91 99 0.20039 93 97 0.10360 94 98 0.42446 94 99 -0.36342 95 98 0.23221 95 99 -0.12825 9 Singlet-A 5.5096 225.03 0.0279 0.000 89 96 0.13320 91 96 0.13502 92 96 -0.30012 92 97 0.10195 92 98 0.12733 93 97 -0.17762 93 98 -0.13377 95 98 0.38545 95 99 0.30183 10 Singlet-A 5.5942 221.63 0.1368 0.000 88 96 -0.16223 91 96 -0.19106 92 96 0.17904 93 97 0.26447 94 98 -0.36709 94 99 -0.13863 95 98 0.37332 PT59615.400S 2022-06-27T19:19:20.000 -19.18617 -19.18207 -19.17408 -19.17389 -19.17388 -19.13004 -14.36640 -14.32284 -14.32218 -10.32528 -10.31727 -10.29057 -10.29031 -10.25784 -10.22912 -10.22011 -10.21780 -10.21773 -10.21220 -10.21145 -10.21037 -10.19133 -10.19006 -10.18903 -10.17938 -10.16984 -1.12573 -1.11721 -1.09562 -1.09521 -1.09259 -1.03720 -0.98828 -0.90798 -0.90508 -0.87235 -0.80902 -0.79153 -0.77637 -0.74242 -0.73686 -0.72804 -0.70106 -0.68794 -0.68435 -0.65140 -0.63727 -0.62005 -0.59201 -0.57422 -0.56566 -0.55223 -0.54246 -0.52332 -0.52227 -0.50453 -0.49984 -0.49560 -0.49414 -0.48422 -0.47863 -0.47728 -0.47612 -0.47494 -0.46935 -0.44766 -0.44160 -0.43882 -0.43124 -0.42595 -0.42213 -0.41854 -0.40699 -0.40265 -0.39596 -0.38264 -0.38070 -0.37702 -0.37256 -0.37208 -0.36600 -0.36554 -0.36155 -0.35844 -0.33855 -0.32349 -0.31787 -0.30882 -0.29355 -0.29185 -0.28780 -0.28487 -0.26859 -0.24964 -0.24626 -0.05833 -0.04254 -0.02286 -0.02118 -0.00567 0.00255 0.01044 0.01301 0.01928 0.02147 0.02582 0.03008 0.03064 0.03568 0.03877 0.04157 0.04454 0.05107 0.05270 0.05573 0.05873 0.06372 0.06554 0.06607 0.06901 0.07387 0.07702 0.08190 0.08583 0.08997 0.09450 0.09656 0.10025 0.10661 0.10708 0.10993 0.11080 0.11306 0.11547 0.11970 0.12249 0.12608 0.12886 0.13360 0.13642 0.13976 0.14150 0.14539 0.14735 0.15020 0.15264 0.15390 0.15718 0.15980 0.16195 0.16331 0.16537 0.17025 0.17264 0.17355 0.17907 0.18321 0.18598 0.19214 0.19266 0.19566 0.19599 0.19885 0.20312 0.20358 0.20558 0.20861 0.21021 0.21570 0.21723 0.22045 0.22432 0.22566 0.22712 0.23058 0.23453 0.23537 0.24151 0.24444 0.24634 0.24777 0.25059 0.25235 0.25597 0.25807 0.26000 0.26150 0.26502 0.26647 0.27213 0.27281 0.27585 0.28028 0.28358 0.28561 0.28812 0.29064 0.29272 0.29824 0.30000 0.30283 0.30455 0.30810 0.30901 0.31487 0.31895 0.32048 0.32467 0.32750 0.33168 0.33325 0.33744 0.33996 0.34118 0.34346 0.35052 0.35066 0.35335 0.35721 0.36017 0.36295 0.36633 0.37129 0.37452 0.37641 0.37876 0.38532 0.39200 0.39415 0.40471 0.40864 0.41616 0.41742 0.42332 0.42861 0.43295 0.44082 0.44348 0.44996 0.45365 0.45789 0.45888 0.46235 0.46660 0.46833 0.48074 0.48294 0.48945 0.49449 0.49902 0.51044 0.51690 0.52061 0.52589 0.53360 0.53761 0.54528 0.55123 0.55662 0.56274 0.56673 0.57053 0.57804 0.58235 0.58662 0.58875 0.60406 0.60762 0.60982 0.61348 0.61736 0.62101 0.62858 0.63385 0.63754 0.64645 0.64943 0.65448 0.65483 0.65831 0.66865 0.67100 0.67972 0.68188 0.69163 0.69187 0.69818 0.70559 0.71012 0.71274 0.71545 0.71927 0.72362 0.72776 0.73195 0.73791 0.74207 0.74268 0.75426 0.75610 0.76074 0.76384 0.77042 0.77367 0.78317 0.78448 0.80008 0.80373 0.80996 0.81410 0.82779 0.83449 0.84279 0.84858 0.85436 0.87442 0.87872 0.88792 0.90118 0.90634 0.91137 0.91815 0.92384 0.94148 0.94620 0.95287 0.95834 0.96251 0.96844 0.98349 0.99063 0.99547 1.00756 1.00988 1.01403 1.01744 1.01959 1.02558 1.03102 1.03863 1.05222 1.05525 1.06316 1.07483 1.07913 1.08413 1.08481 1.09538 1.10178 1.10409 1.10963 1.11615 1.12701 1.14319 1.14867 1.15512 1.16028 1.16812 1.18344 1.19573 1.19943 1.20890 1.21633 1.22616 1.22882 1.24267 1.25130 1.26566 1.27422 1.27907 1.28954 1.30097 1.31084 1.33230 1.33502 1.34239 1.34690 1.35819 1.36304 1.36573 1.36721 1.37996 1.39328 1.40581 1.41714 1.42551 1.44665 1.44706 1.45245 1.45445 1.45700 1.46409 1.47362 1.48040 1.48778 1.49993 1.51262 1.51658 1.52344 1.53684 1.54178 1.54588 1.55096 1.55250 1.56017 1.56716 1.56899 1.57884 1.58281 1.58899 1.59970 1.60408 1.60623 1.61669 1.62970 1.63097 1.63356 1.64141 1.65528 1.66124 1.66704 1.67492 1.67731 1.68192 1.69402 1.70081 1.70566 1.71047 1.71308 1.71934 1.72190 1.73074 1.74093 1.74223 1.75131 1.76209 1.77349 1.77987 1.78913 1.79173 1.79902 1.80443 1.81147 1.82935 1.83692 1.84289 1.86944 1.87353 1.88083 1.89847 1.90369 1.91808 1.92948 1.93689 1.94305 1.95599 1.95999 1.96614 1.97712 1.98376 1.99165 2.00216 2.00508 2.00951 2.02045 2.03201 2.03489 2.04899 2.06360 2.08274 2.09452 2.10261 2.10930 2.11620 2.11718 2.12085 2.12588 2.12749 2.14816 2.14921 2.17598 2.18117 2.20264 2.20927 2.21283 2.22327 2.24918 2.26395 2.29188 2.30679 2.32302 2.33805 2.35156 2.35565 2.37075 2.39130 2.41321 2.43054 2.43325 2.43395 2.44919 2.45252 2.45431 2.46436 2.48067 2.48895 2.49983 2.51098 2.51203 2.53334 2.53407 2.53806 2.54061 2.54531 2.54959 2.55141 2.56174 2.57557 2.58877 2.60176 2.60854 2.62050 2.62596 2.64956 2.66308 2.67052 2.67623 2.68940 2.69345 2.71557 2.72632 2.73050 2.73602 2.75179 2.75691 2.75802 2.76406 2.77348 2.77797 2.78686 2.78935 2.80403 2.80785 2.81590 2.82279 2.83300 2.83933 2.84394 2.84691 2.85675 2.86643 2.87721 2.88579 2.89384 2.89907 2.91094 2.95787 2.97544 2.98133 2.98878 3.00706 3.00929 3.02975 3.03488 3.03860 3.04217 3.06113 3.07685 3.09313 3.09768 3.11441 3.12051 3.12973 3.13424 3.15176 3.16967 3.18091 3.21050 3.21940 3.22487 3.23262 3.23566 3.24559 3.26326 3.29970 3.31727 3.34046 3.35587 3.36499 3.37196 3.37827 3.40354 3.42995 3.45467 3.47345 3.52360 3.54798 3.56102 3.57183 3.60768 3.67175 3.68429 3.70127 3.78494 3.78885 3.79020 3.79401 3.80047 3.80201 3.80397 3.81782 3.83545 3.85480 3.88579 3.89561 3.94923 3.97090 3.98116 3.98650 3.99754 4.00263 4.04524 4.05683 4.07147 4.07551 4.12175 4.13170 4.14775 4.19082 4.23482 4.27823 4.29715 4.31264 4.45430 4.45867 4.61389 4.70377 4.84514 4.91017 5.00536 5.01281 5.02184 5.10771 5.13048 5.18732 5.25163 5.28045 5.35121 5.37721 5.39628 5.45921 5.47375 5.60984 5.72263 5.73532 5.82627 5.88860 5.96252 23.58211 23.72711 23.83697 23.89687 23.90122 23.91591 23.92046 23.92563 23.92667 23.93756 23.94818 23.96026 23.99130 24.06297 24.07666 24.10545 24.17521 35.56836 35.64179 35.71189 49.90582 49.92251 49.93015 49.97337 49.99653 50.01283 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 O O O O O O N N N 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 0.000857 0.062065 -0.264231 0.080825 -0.233983 -0.239132 -0.354969 -0.252329 -0.010800 0.647693 0.926693 -0.621624 -0.522715 0.017638 0.344043 -0.228579 -0.921096 -0.759771 -0.347053 0.283311 0.442146 -0.551751 -0.209767 -0.255818 -0.257153 -0.228519 0.179215 0.179675 0.179763 0.193218 0.199121 0.182772 0.174092 0.186631 0.185280 0.182902 0.167288 0.178675 0.168508 0.186583 0.180846 0.181102 0.185523 0.182695 0.180128 -0.00000 -3.9542 -1.8102 -1.4860 4.5957 -131.9883 -120.2167 -145.4999 2.0698 -3.9570 3.5457 0.5800 12.3516 -12.9316 2.0698 -3.9570 3.5457 -26.5094 30.4114 42.1481 -21.3224 50.5907 -32.0595 -21.9393 -8.9655 -13.2320 -36.8118 -8264.9646 -2266.8794 -1799.0093 243.1492 -193.8277 -32.5012 -31.8888 -132.0969 7.3915 -1606.3670 -1629.5179 -636.8442 19.4327 -36.0650 -50.6593 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 APULGAR 2022-06-27T00:00:00.000 0 Electronicspectrum pyriminobac_methyl_E CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2080668 RMSD=5.733e-09 PG=C01 [X(C17H19N3O6)] 0 0.5912838943 -1.323788637 -1.2810021351 0 -2.516157236 0.6954966794 -1.3336726949 0 -0.4607051518 1.3773944067 -0.7104717541 0 -3.9674178342 1.9474241356 1.9721360876 0 4.4378449837 0.5523974964 -2.8573141772 0 3.7313493173 0.2069477157 1.7501145682 0 -2.9139475559 1.0969865042 1.6125107027 0 2.4796727764 -0.4052499932 -2.0710544326 0 2.1239621209 -0.5820453681 0.2813632657 0 -2.238235749 -1.0759966806 1.0706262764 0 -1.2978808563 -0.7307839668 0.079655769 0 -0.2818060082 -1.6336395946 -0.2319969352 0 -2.141492905 -2.3260698904 1.6922890103 0 -3.2950877466 -0.1234373963 1.4945035505 0 -0.1895318405 -2.8742905866 0.380292324 0 -1.1269566447 -3.2158742723 1.3507110446 0 -1.36308251 0.5634275085 -0.6706667003 0 -4.6986319654 -0.5894751325 1.7464311406 0 1.7906909933 -0.7378806773 -0.9880293202 0 3.6617081662 0.172667224 -1.8287857711 0 3.3114557611 0.0018984974 0.4907620382 0 4.1438627795 0.4106399786 -0.5440553342 0 -2.7363633799 1.9658341031 -1.9990940779 0 -3.5000597797 3.3041332473 2.0012973653 0 3.9682022378 0.3268995599 -4.205946586 0 2.8756992985 -0.2053602016 2.8412415158 0 -2.8554548311 -2.5972631454 2.4601676797 0 0.6036927928 -3.5515821137 0.0899964183 0 -1.0644724252 -4.1783860697 1.8437774295 0 -5.3832085942 -0.0341377587 1.0986242968 0 -4.9931180254 -0.3820731733 2.7789604068 0 -4.8102748397 -1.6532901527 1.546888765 0 5.0990198407 0.8815424139 -0.3654846294 0 -1.976579565 2.1282247451 -2.763775292 0 -2.7141713609 2.7726130437 -1.2647752153 0 -3.7224548023 1.8851548411 -2.4495702608 0 -3.1499199782 3.6113944134 1.0119832045 0 -4.3639282203 3.901931399 2.2921963712 0 -2.7003544118 3.4229554233 2.7371179779 0 4.7576420649 0.717399242 -4.8448236076 0 3.0375025402 0.8664999204 -4.3850734861 0 3.8268675063 -0.7385607208 -4.3911817646 0 3.4223032808 0.0669130937 3.7417073071 0 1.9228035557 0.3237132823 2.8042987228 0 2.7086217894 -1.2827067314 2.8133492787 Gaussian 16 27-Jun-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C17H19N3O6)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.5913,-1.3238,-1.281;-2.5162,.6955,-1.3337;-.4607,1.3774,-.7105;-3.9674,1.9474,1.9721;4.4378,.5524,-2.8573;3.7313,.2069,1.7501;-2.9139,1.097,1.6125;2.4797,-.4052,-2.0711;2.124,-.582,.2814;-2.2382,-1.076,1.0706;-1.2979,-.7308,.0797;-.2818,-1.6336,-.232;-2.1415,-2.3261,1.6923;-3.2951,-.1234,1.4945;-.1895,-2.8743,.3803;-1.127,-3.2159,1.3507;-1.3631,.5634,-.6707;-4.6986,-.5895,1.7464;1.7907,-.7379,-.988;3.6617,.1727,-1.8288;3.3115,.0019,.4908;4.1439,.4106,-.5441;-2.7364,1.9658,-1.9991;-3.5001,3.3041,2.0013;3.9682,.3269,-4.2059;2.8757,-.2054,2.8412;-2.8555,-2.5973,2.4602;.6037,-3.5516,.09;-1.0645,-4.1784,1.8438;-5.3832,-.0341,1.0986;-4.9931,-.3821,2.779;-4.8103,-1.6533,1.5469;5.099,.8815,-.3655;-1.9766,2.1282,-2.7638;-2.7142,2.7726,-1.2648;-3.7225,1.8852,-2.4496;-3.1499,3.6114,1.012;-4.3639,3.9019,2.2922;-2.7004,3.423,2.7371;4.7576,.7174,-4.8448;3.0375,.8665,-4.3851;3.8269,-.7386,-4.3912;3.4223,.0669,3.7417;1.9228,.3237,2.8043;2.7086,-1.2827,2.8133; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyriminobac_methyl_E CONF47 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 16 16 16 16 14 14 14 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 15.9949146 15.9949146 15.9949146 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 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 0 0 0 0 0 0 2 2 2 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 5.6000000 5.6000000 5.6000000 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 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 1341 A 1185 A 1185 1717 1341 95 95 2412.5263664811 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 -0.0451829613 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.706275 0.000000 2.954416 2.253497 0.000000 6.485792 3.821237 4.451781 0.000000 4.560797 7.120401 5.411594 9.793780 0.000000 4.625022 6.984251 4.999775 7.896174 4.674064 0.000000 5.149681 2.999905 3.390173 1.400848 8.621181 6.706048 0.000000 2.243637 5.168529 3.697949 7.965390 2.317268 4.067286 6.701978 0.000000 2.310903 5.076531 3.391702 6.808953 4.061073 2.315909 5.474636 2.385719 0.000000 3.687511 2.999347 3.514406 3.597758 7.915203 6.143582 2.339248 5.707777 4.460459 0.000000 2.402496 2.348610 2.401995 4.228559 6.570456 5.381722 2.881330 4.359064 3.431008 1.409064 0.000000 1.399538 3.410409 3.054058 5.591597 5.826333 4.839622 4.217428 3.537914 2.675277 2.415659 1.394519 0.000000 4.160901 4.292631 4.723765 4.655649 8.501303 6.396077 3.510038 6.261587 4.819382 1.399467 2.420166 2.764195 0.000000 4.924242 3.045647 3.892061 2.229042 8.899063 7.038843 1.283989 6.792678 5.572085 1.484580 2.521805 3.787002 2.494291 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6.592403 7.977894 6.517130 10.506030 3.965786 2.724608 4.964605 4.027596 7.490783 10.530481 1.090639 7.314162 9.749318 6.195394 8.639000 10.745217 11.372342 10.521295 4.522095 6.674347 8.055306 8.224719 9.838286 11.545165 10.523094 1.786603 1.788674 0.000000 5.930964 7.837086 6.051199 7.827879 6.694334 2.020287 6.763328 5.907596 3.752442 6.362595 6.027195 5.692331 6.393928 7.085866 5.744140 6.098305 6.528054 8.388180 5.067569 5.576638 3.253484 4.359651 8.630868 7.837585 7.970621 1.088002 6.939051 5.862855 6.461877 9.194190 8.482204 8.692046 4.510435 8.701623 8.369110 9.627330 7.950400 8.799650 7.054017 8.714056 8.175083 8.182686 0.000000 4.601836 6.079918 4.375496 6.166331 6.199322 2.096611 5.041078 4.960903 2.688134 4.720070 4.348385 4.232095 4.977592 5.398324 4.534865 4.893121 4.788517 6.767304 3.940328 4.950967 2.717420 4.018972 6.890354 6.239805 7.302548 1.090547 5.610907 4.911762 5.487742 7.511005 6.951888 7.129093 4.521841 7.033129 6.637470 7.868302 6.305059 7.251820 5.566274 8.167029 7.295495 7.518565 1.786947 0.000000 4.609612 6.957686 5.434895 7.463973 6.205985 2.096547 6.222398 4.967872 2.691413 5.248925 4.881574 4.282516 5.086157 6.255221 4.105143 4.537412 5.667923 7.515736 3.948406 4.957409 2.721770 4.024861 7.959930 7.761846 7.310806 1.090582 5.728154 4.122520 4.853995 8.365221 7.754297 7.633810 4.528020 8.043002 7.904644 8.893392 7.843447 8.784819 7.169804 8.175972 7.519611 7.311076 1.786803 1.788345 0.000000 C17H19N3O6 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 0 342.19839999999976 AuxInfo=1/0/N:10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;7;8;9;1;2;3;4;5;6;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nO0O0O0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.1274,-.033,-1.5545;-1.9019,2.0084,-.9286;-.2607,1.524,.5377;-4.5247,.7231,1.5354;5.1286,1.4532,.0525;2.8582,-1.9802,2.267;-3.3508,.2007,.9773;3.0977,.7068,-.7769;1.9432,-1.0476,.3549;-2.3635,-.9525,-.8024;-1.1613,-.2189,-.8481;-.0354,-.8017,-1.4289;-2.3995,-2.2327,-1.3666;-3.5711,-.4107,-.13;-.0729,-2.0679,-1.9926;-1.2653,-2.7848,-1.9552;-1.0536,1.1766,-.3162;-4.9327,-.576,-.7377;2.096,-.1431,-.5966;4.0687,.6326,.1404;2.9305,-1.0951,1.2592;4.0429,-.264,1.2058;-1.967,3.3617,-.4095;-4.2028,1.4676,2.7195;5.1879,2.4018,-1.0369;1.7044,-2.8494,2.3439;-3.317,-2.8069,-1.3298;.8207,-2.4708,-2.4524;-1.3093,-3.7784,-2.3847;-5.3823,.4103,-.8855;-5.59,-1.1315,-.063;-4.8849,-1.0883,-1.6965;4.8333,-.3089,1.94;-.9996,3.8532,-.5144;-2.2688,3.3377,.6388;-2.7192,3.8633,-1.0131;-3.5481,2.3095,2.4781;-5.1564,1.8349,3.0989;-3.7285,.8239,3.4652;6.1208,2.9411,-.8863;4.3436,3.0908,-.9941;5.2031,1.8847,-1.9971;1.8727,-3.4575,3.2303;.7897,-2.2661,2.455;1.6406,-3.4834,1.4588; 0.3142631 0.1254095 0.1165568 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= 1185 RedAO= T EigKep= 1.11D-06 NBF= 1185 NBsUse= 1180 1.00D-06 EigRej= 9.54D-07 NBFU= 1180 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= 1303 1303 1303 1303 1303 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1275.21362249146 -1275.29819412536 -0.084571633900 -1275.29831002890 -0.000115903544 -1275.29863973176 -0.000329702865 -1275.29867553819 -0.000035806422 -1275.29868111064 -0.000005572449 -1275.29868159528 -0.000000484642 -1275.29868163301 -0.000000037737 -1275.29868163797 -0.000000004958 -1275.29868163843 -0.000000000461 -1275.29868163846 -0.000000000026 -1275.29868163842 0.000000000038 -1275.29868164 12 1.269742944470e+03 -7.808200543420e+03 2.850660175440e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243091898 LenY= 4241292276 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. PT50161.800S 2022-06-27T19:54:16.000 -19.18478 -19.18105 -19.17348 -19.17310 -19.17294 -19.12792 -14.36510 -14.31977 -14.31921 -10.32147 -10.31338 -10.28701 -10.28686 -10.25532 -10.22672 -10.21796 -10.21566 -10.21557 -10.21022 -10.20914 -10.20825 -10.18942 -10.18790 -10.18701 -10.17623 -10.16826 -1.12150 -1.11297 -1.09183 -1.09145 -1.08889 -1.03319 -0.98369 -0.90481 -0.90093 -0.86939 -0.80561 -0.78903 -0.77371 -0.73974 -0.73455 -0.72625 -0.69865 -0.68584 -0.68108 -0.64936 -0.63418 -0.61769 -0.58952 -0.57233 -0.56275 -0.55013 -0.54033 -0.52059 -0.52025 -0.50222 -0.49790 -0.49419 -0.49234 -0.48293 -0.47670 -0.47550 -0.47456 -0.47402 -0.46837 -0.44616 -0.44014 -0.43745 -0.42962 -0.42495 -0.42074 -0.41672 -0.40547 -0.40167 -0.39454 -0.38138 -0.37964 -0.37586 -0.37124 -0.37081 -0.36476 -0.36451 -0.36073 -0.35761 -0.33658 -0.32261 -0.31688 -0.30733 -0.29207 -0.29074 -0.28649 -0.28367 -0.26750 -0.24836 -0.24525 -0.05764 -0.04148 -0.02110 -0.01940 -0.00444 0.00158 0.00977 0.01232 0.01915 0.02042 0.02484 0.02907 0.02958 0.03469 0.03786 0.04082 0.04334 0.05013 0.05149 0.05496 0.05814 0.06227 0.06415 0.06508 0.06799 0.07220 0.07528 0.08115 0.08427 0.08848 0.09294 0.09507 0.09854 0.10425 0.10528 0.10845 0.10983 0.11228 0.11322 0.11792 0.12049 0.12460 0.12705 0.13223 0.13484 0.13922 0.13993 0.14324 0.14543 0.14787 0.15046 0.15141 0.15395 0.15684 0.15933 0.16101 0.16237 0.16772 0.16955 0.17097 0.17491 0.18096 0.18300 0.18648 0.19040 0.19108 0.19324 0.19331 0.19814 0.19861 0.20143 0.20426 0.20692 0.20957 0.21197 0.21574 0.21805 0.21995 0.22273 0.22727 0.22993 0.23416 0.23647 0.23851 0.23940 0.24149 0.24416 0.24520 0.25031 0.25162 0.25395 0.25536 0.25898 0.26052 0.26235 0.26608 0.26925 0.27116 0.27243 0.27650 0.27932 0.28153 0.28830 0.28993 0.29155 0.29336 0.29491 0.29660 0.29894 0.30286 0.30592 0.30796 0.31233 0.31334 0.31699 0.31965 0.32106 0.32339 0.32847 0.32945 0.33403 0.33636 0.34114 0.34194 0.34493 0.34679 0.34973 0.35272 0.35504 0.35677 0.35787 0.35968 0.36221 0.36641 0.37443 0.37672 0.37993 0.38057 0.38688 0.39214 0.39735 0.40144 0.40326 0.40682 0.41367 0.41654 0.41812 0.42001 0.42461 0.42787 0.43013 0.43535 0.43574 0.43943 0.44294 0.44394 0.44704 0.45262 0.45461 0.45686 0.46387 0.46917 0.47094 0.47490 0.47796 0.48092 0.48382 0.48588 0.49015 0.49071 0.49120 0.49793 0.50294 0.50536 0.50717 0.50780 0.51498 0.51722 0.52128 0.52332 0.52957 0.53478 0.53673 0.54084 0.54498 0.54801 0.55186 0.55826 0.56136 0.56523 0.57187 0.57567 0.57909 0.58115 0.58829 0.59207 0.59657 0.60107 0.60331 0.60751 0.61225 0.61519 0.61602 0.62268 0.62811 0.63022 0.63525 0.64199 0.64415 0.64539 0.65071 0.65269 0.65495 0.65824 0.66098 0.66464 0.66853 0.67113 0.67682 0.68047 0.68263 0.68646 0.68829 0.69143 0.69538 0.70012 0.70538 0.70665 0.70932 0.71466 0.71613 0.72059 0.72728 0.72870 0.73082 0.73453 0.73999 0.74370 0.74513 0.75264 0.75794 0.76254 0.76524 0.76905 0.77265 0.77426 0.77631 0.77753 0.78315 0.79410 0.79707 0.80079 0.80358 0.80487 0.81238 0.81590 0.81840 0.82152 0.82731 0.83342 0.83513 0.84590 0.84937 0.85517 0.85686 0.85969 0.86785 0.86979 0.87228 0.87664 0.87971 0.88333 0.89017 0.89310 0.89860 0.90050 0.90897 0.91134 0.91881 0.92293 0.92832 0.93324 0.94015 0.94156 0.94733 0.95753 0.96218 0.96515 0.96927 0.97065 0.97195 0.98124 0.98515 0.99199 0.99307 1.00002 1.00255 1.00538 1.01075 1.01468 1.02082 1.02290 1.02721 1.03351 1.03926 1.04273 1.04824 1.04989 1.05505 1.05890 1.05927 1.06775 1.07322 1.07421 1.08171 1.08369 1.08605 1.08723 1.09690 1.09951 1.10508 1.10667 1.11089 1.11986 1.12346 1.12475 1.12657 1.12908 1.13800 1.14409 1.14678 1.14973 1.15691 1.16351 1.16591 1.16725 1.17450 1.17843 1.18159 1.18864 1.19106 1.19306 1.19797 1.20299 1.20642 1.21045 1.21423 1.22082 1.22320 1.22831 1.23224 1.23738 1.23989 1.24072 1.24242 1.24632 1.25280 1.25430 1.25943 1.26052 1.26832 1.27216 1.27397 1.27756 1.28030 1.28573 1.29170 1.29443 1.29853 1.30405 1.30508 1.31524 1.32172 1.32500 1.32762 1.33432 1.33858 1.34174 1.34487 1.34796 1.35324 1.36060 1.36289 1.36877 1.37031 1.38120 1.38257 1.38534 1.38754 1.39715 1.39882 1.40355 1.40746 1.41129 1.41409 1.42834 1.42996 1.43184 1.44503 1.44866 1.45355 1.45505 1.45877 1.46329 1.46977 1.47534 1.47882 1.48128 1.48915 1.49810 1.50260 1.50431 1.50772 1.51167 1.51948 1.52423 1.52989 1.53587 1.54933 1.55345 1.55802 1.56481 1.56839 1.57214 1.57660 1.58552 1.58677 1.59456 1.60518 1.61336 1.61616 1.62678 1.63588 1.63753 1.64354 1.64799 1.65350 1.66137 1.66904 1.68458 1.68858 1.69644 1.70467 1.71969 1.72593 1.73817 1.74554 1.75280 1.77212 1.77657 1.77967 1.78709 1.80536 1.80847 1.81262 1.81719 1.82062 1.83338 1.83757 1.84669 1.85366 1.87465 1.88091 1.89487 1.89667 1.91653 1.92154 1.92819 1.93500 1.94018 1.94880 1.95400 1.95852 1.95871 1.96627 1.97030 1.97270 1.98109 1.98718 1.99217 2.00227 2.00767 2.01148 2.01617 2.01798 2.03450 2.03932 2.04836 2.05045 2.05777 2.06639 2.07261 2.08374 2.08893 2.09441 2.09730 2.10227 2.10618 2.11150 2.11639 2.12329 2.12620 2.13468 2.13887 2.15183 2.15642 2.16610 2.17938 2.18301 2.19281 2.19311 2.19836 2.20468 2.22156 2.23029 2.23685 2.25077 2.25890 2.27278 2.27627 2.28496 2.30117 2.30757 2.30979 2.32679 2.34458 2.35605 2.36986 2.37934 2.39814 2.40388 2.41638 2.42063 2.43264 2.45060 2.47243 2.48152 2.49425 2.51479 2.52336 2.52837 2.54289 2.55898 2.56283 2.57033 2.59100 2.60150 2.60340 2.62857 2.63176 2.65059 2.66288 2.67988 2.70127 2.70538 2.71331 2.73261 2.73552 2.74336 2.75623 2.76329 2.77000 2.77976 2.78000 2.78327 2.79450 2.81015 2.81735 2.82565 2.83044 2.83541 2.84710 2.85800 2.86169 2.86478 2.87476 2.88182 2.88755 2.89212 2.89990 2.90277 2.90433 2.90572 2.91210 2.91997 2.92348 2.92950 2.93483 2.93810 2.94048 2.94791 2.95187 2.95495 2.95812 2.96404 2.96927 2.97868 2.98395 2.98748 2.99496 2.99553 2.99677 3.00875 3.01722 3.02164 3.03133 3.03553 3.03922 3.04933 3.05772 3.06533 3.07163 3.08443 3.08557 3.09527 3.09934 3.10265 3.11157 3.11640 3.12362 3.12777 3.13734 3.13839 3.15814 3.16400 3.17281 3.17926 3.19481 3.20540 3.21483 3.21974 3.23034 3.23313 3.24289 3.25419 3.26953 3.27442 3.28183 3.28495 3.29348 3.29463 3.30291 3.30936 3.31543 3.32230 3.32344 3.32824 3.34343 3.34920 3.35305 3.35570 3.35988 3.36570 3.36817 3.37305 3.38533 3.39325 3.40293 3.41749 3.42244 3.42710 3.43263 3.43765 3.44459 3.45343 3.46162 3.46623 3.47777 3.48153 3.49143 3.49403 3.50481 3.51410 3.52127 3.52559 3.53031 3.54053 3.54581 3.54750 3.55861 3.56547 3.57361 3.58020 3.58210 3.59014 3.59376 3.59641 3.60280 3.60689 3.61583 3.61727 3.63497 3.63875 3.64702 3.65224 3.66234 3.67288 3.67695 3.68590 3.68954 3.69655 3.70627 3.71487 3.73296 3.74291 3.75155 3.76425 3.77224 3.78293 3.78862 3.79383 3.80637 3.81465 3.81802 3.81832 3.82548 3.82813 3.84270 3.84923 3.86773 3.87369 3.87717 3.88815 3.90295 3.90542 3.92168 3.93532 3.94525 3.95446 3.96653 3.97534 3.98509 3.99813 4.00384 4.01395 4.02731 4.03481 4.05546 4.06865 4.09373 4.09672 4.11357 4.11706 4.13779 4.15910 4.16544 4.17785 4.19101 4.20039 4.20622 4.20957 4.22456 4.23235 4.24084 4.24561 4.24905 4.26188 4.27040 4.27694 4.27826 4.28404 4.28864 4.29658 4.30222 4.30904 4.31306 4.32008 4.33089 4.33306 4.34254 4.35019 4.35183 4.35419 4.36102 4.36464 4.37000 4.37539 4.38554 4.39182 4.40164 4.40661 4.40966 4.41958 4.42281 4.43271 4.43574 4.44591 4.45167 4.45797 4.46853 4.47415 4.48974 4.49442 4.50057 4.50096 4.50713 4.51361 4.51682 4.52345 4.53121 4.53903 4.54575 4.55289 4.56307 4.57475 4.58439 4.59451 4.59848 4.60513 4.61002 4.62572 4.64148 4.64673 4.68250 4.69051 4.69716 4.71098 4.72899 4.74032 4.75081 4.77235 4.77895 4.79470 4.80375 4.83871 4.85483 4.88624 4.89705 4.94264 4.98310 4.99239 5.00537 5.03243 5.06987 5.07398 5.09098 5.10078 5.12165 5.13103 5.14438 5.15628 5.16428 5.18540 5.20231 5.22111 5.23304 5.25330 5.26342 5.29366 5.30842 5.33078 5.34114 5.34741 5.35274 5.38147 5.40180 5.41798 5.42654 5.43626 5.46123 5.47842 5.51043 5.52303 5.52386 5.52717 5.56034 5.57611 5.59484 5.61281 5.62800 5.63170 5.65281 5.67076 5.67238 5.67540 5.68517 5.69254 5.70722 5.73009 5.73885 5.75725 5.76966 5.78274 5.79632 5.80774 5.82347 5.83610 5.84065 5.85031 5.85235 5.86062 5.87798 5.88386 5.89680 5.89933 5.92186 5.92715 5.93295 5.93839 5.95948 5.96525 5.97565 5.98511 6.01759 6.04237 6.09623 6.13163 6.15035 6.27679 6.30197 6.33475 6.35534 6.35950 6.36676 6.39631 6.46413 6.46647 6.53155 6.56952 6.60841 6.62437 6.75722 6.86676 6.91858 6.92557 6.93981 6.97182 7.06624 7.11276 7.14642 7.15942 7.16515 7.17261 7.18435 7.19029 7.26562 7.27020 7.27495 7.27837 7.28414 7.29305 7.31487 7.31908 7.32703 7.34308 7.34817 7.35862 7.36175 7.37441 7.38385 7.38622 7.39189 7.39581 7.41293 7.43814 7.45564 7.46547 7.47378 7.48078 7.49595 7.50534 7.52432 7.54426 7.55922 7.57558 7.59592 7.60921 7.63030 7.65180 7.67335 7.69113 7.71111 7.74941 7.75878 7.85324 7.87023 7.89977 7.92319 7.93147 7.94227 7.94691 7.94954 7.95091 7.95382 7.96317 7.97343 7.97908 7.98403 7.98935 8.00769 8.05011 8.07500 8.10086 8.10461 8.12252 8.14819 8.16579 8.16752 8.20121 8.24193 8.28299 8.28451 8.32421 8.35326 8.38556 8.40407 8.44380 8.49096 8.51722 8.54789 8.62730 8.69031 8.91076 9.39084 10.38485 10.40525 10.45973 10.49590 10.56997 10.62915 10.64521 10.71445 10.72978 11.08325 11.09357 11.22279 11.25024 11.35003 11.71145 14.40542 14.41364 14.41752 14.43702 14.45127 14.45866 14.46709 14.47617 14.48023 14.48389 14.49279 14.50532 14.52308 14.53709 14.54422 14.55647 14.64770 14.70115 14.78693 14.86901 14.94652 14.99592 15.02192 15.05224 15.08192 15.09294 15.10531 15.14362 15.15319 15.24295 24.10662 24.30247 24.30384 24.30445 24.30860 24.43180 24.60620 24.95046 24.98207 25.10782 25.11776 25.22102 25.23449 25.37272 25.40375 25.60178 25.78577 36.26285 36.33172 36.43330 50.23323 50.26134 50.26385 50.27099 50.32184 50.50786 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 O O O O O O N N N 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 -0.765390 -0.465029 -0.768798 -0.410471 -0.695734 -0.702972 -0.614230 -1.079367 -0.875761 0.521784 -0.088281 0.453522 -0.536282 0.627943 -0.152825 -0.066142 0.654897 -0.326981 0.858724 1.074322 1.179321 -0.622069 -0.122870 -0.117836 -0.098416 -0.118175 0.167019 0.171444 0.161498 0.177349 0.178310 0.169879 0.162017 0.173004 0.188970 0.164811 0.177342 0.155150 0.162171 0.160862 0.178287 0.177795 0.160791 0.190747 0.179665 -0.00000 -3.9021 -1.7940 -1.5189 4.5554 -130.3717 -120.7296 -144.8177 1.9169 -3.2000 3.1132 1.6013 11.2434 -12.8447 1.9169 -3.2000 3.1132 -24.1762 29.5140 41.1976 -20.1004 50.3446 -29.1989 -20.2031 -9.2686 -12.6589 -35.7249 -8193.9431 -2278.9760 -1794.9452 239.0131 -182.1712 -34.2359 -33.2727 -123.6464 3.4789 -1605.7803 -1626.2212 -638.4585 17.5062 -30.8989 -51.9947 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ15 APULGAR 2022-06-27T00:00:00.000 0 Single Point pyriminobac_methyl_E CONF47 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1275.2986816 RMSD=2.562e-09 Dipole=-1.4396859,-0.7925021,0.7150645 Quadrupole=-1.4681104,0.3125606,1.1555498,-4.1107369,-3.274921,-8.0546145 PG=C01 [X(C17H19N3O6)] 0 0.5912838943 -1.323788637 -1.2810021351 0 -2.516157236 0.6954966794 -1.3336726949 0 -0.4607051518 1.3773944067 -0.7104717541 0 -3.9674178342 1.9474241356 1.9721360876 0 4.4378449837 0.5523974964 -2.8573141772 0 3.7313493173 0.2069477157 1.7501145682 0 -2.9139475559 1.0969865042 1.6125107027 0 2.4796727764 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0 -4.8102748397 -1.6532901527 1.546888765 0 5.0990198407 0.8815424139 -0.3654846294 0 -1.976579565 2.1282247451 -2.763775292 0 -2.7141713609 2.7726130437 -1.2647752153 0 -3.7224548023 1.8851548411 -2.4495702608 0 -3.1499199782 3.6113944134 1.0119832045 0 -4.3639282203 3.901931399 2.2921963712 0 -2.7003544118 3.4229554233 2.7371179779 0 4.7576420649 0.717399242 -4.8448236076 0 3.0375025402 0.8664999204 -4.3850734861 0 3.8268675063 -0.7385607208 -4.3911817646 0 3.4223032808 0.0669130937 3.7417073071 0 1.9228035557 0.3237132823 2.8042987228 0 2.7086217894 -1.2827067314 2.8133492787