Gaussian 16 GINC-HAMILTON06 APULGAR Optimization ferimzone_Z CONF8water EM64L-G16RevC.01 11-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 37 37 68 68 526 (5D, 7F) 6-311+G(d,p) 105 105 C1[X(C15H18N4)] C1[X(C15H18N4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7907,.7574,1.1201;.1163,-.0137,.4548;1.9436,1.043,1.4689;2.1914,-.726,-.1514;-2.5468,-.2376,-.3071;-2.2819,.0525,-1.6644;-2.0325,.6435,.7866;-3.3272,-1.3526,.0335;-2.807,-.8058,-2.6403;-1.4573,1.2505,-2.069;-3.8338,-2.1979,-.9523;-3.5701,-1.9217,-2.2954;-3.0399,1.4514,1.5516;3.2868,1.1126,1.5722;3.5216,-.6397,-.0385;1.4728,.1262,.6155;4.1216,.2826,.8298;3.8327,2.1336,2.5284;4.3586,-1.5613,-.8786;-3.5293,-1.5565,1.0812;-2.6148,-.5883,-3.6876;-.3862,1.0578,-1.9345;-1.62,1.4971,-3.1212;-1.7018,2.1308,-1.4665;-4.43,-3.0616,-.6744;-3.9625,-2.5693,-3.074;-3.5855,2.1191,.8738;-3.7852,.7943,2.0157;-2.5559,2.0461,2.3297;5.2001,.3458,.9168;-.1875,-.696,-.2344;3.456,1.9442,3.5395;4.9244,2.1211,2.5516;3.4967,3.1365,2.2434;4.9776,-.984,-1.5745;5.041,-2.1413,-.2482;3.7314,-2.2473,-1.4507; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6502067/Gau-2889063.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6502067/" oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/unknown_mode_ chk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/unknown_mode_of_ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,71=1,72=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 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=2,14=-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 ferimzone_Z CONF8 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3638 1.2909 1.3732 1.0162 1.349 1.3381 1.3378 1.353 1.4131 1.4957 1.4029 1.4017 1.5095 1.5009 1.3939 1.0864 1.3952 1.0868 1.0966 1.0929 1.0944 1.3963 1.0857 1.086 1.0968 1.0966 1.0924 1.3917 1.5016 1.4016 1.5019 1.0838 1.0955 1.092 1.0954 1.0957 1.0952 1.0914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 117.6336 122.8398 120.7787 116.2957 115.7503 116.0792 121.1274 120.0448 118.8149 118.2158 121.521 120.2632 124.871 117.8061 117.3228 120.8235 119.1331 120.0423 121.5038 118.8233 119.6723 111.176 110.8455 111.6375 107.6474 106.9767 108.377 119.455 120.0608 120.4841 119.9506 119.8235 120.2247 110.2752 110.4475 111.0189 106.7512 109.2152 109.0254 121.715 116.4745 121.8104 121.3595 117.8579 120.7821 119.4693 113.2153 127.3154 117.7799 121.2862 120.9338 110.1909 111.6671 110.2009 108.7907 107.0382 108.8246 110.2883 110.4957 111.0182 107.0124 108.841 109.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 172.5447 -3.9605 -2.1687 177.7149 0.7919 -179.1663 177.4429 -2.5153 0.2488 -179.8369 179.7412 -0.3071 0.1256 -179.6138 -179.9247 0.1211 -179.2617 0.7475 -0.5852 179.424 -69.5101 110.6058 111.7975 -68.0866 0.9582 -179.4341 179.6651 -0.7272 -0.1211 179.602 179.8698 -0.4071 78.4128 -161.8917 -40.963 -101.5778 18.1178 139.0465 120.6375 -121.6102 -0.5481 -59.47 58.2822 179.3444 -0.6061 179.5341 179.7897 -0.07 0.4702 -179.9194 -179.2506 0.3598 -0.1047 -179.7135 179.7544 0.1456 -0.0344 179.8759 -179.9441 -0.0338 58.8566 179.8805 -59.0459 -121.2292 -0.2054 120.8683 -0.1639 179.9254 179.5679 -0.3427 117.2795 -124.6085 -3.4433 -62.4615 55.6505 176.8157 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 545 A 526 A 828 545 1350.0109384639 37 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= 526 RedAO= T EigKep= 1.48D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.55D-07 NBFU= 525 Berny optimization. local minimum Step number 26 out of a maximum of 187 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00094 0.00257 0.00563 0.00605 0.00747 0.01320 0.01473 0.01559 0.01683 0.01699 0.01792 0.02030 0.02094 0.02104 0.02133 0.02143 0.02146 0.02156 0.02179 0.02217 0.02293 0.02369 0.02571 0.04904 0.06665 0.07042 0.07171 0.07201 0.07242 0.07435 0.07457 0.07538 0.07804 0.15569 0.15800 0.15940 0.15980 0.15986 0.16000 0.16000 0.16000 0.16001 0.16003 0.16009 0.16023 0.16034 0.16039 0.16094 0.16172 0.16355 0.16629 0.21887 0.22023 0.22482 0.23437 0.23889 0.24366 0.24559 0.24957 0.25013 0.25044 0.25390 0.25478 0.27238 0.28057 0.31564 0.31889 0.32235 0.32322 0.32867 0.34023 0.34054 0.34166 0.34174 0.34191 0.34211 0.34286 0.34426 0.34512 0.34548 0.34599 0.34698 0.35206 0.35259 0.35292 0.35361 0.35890 0.40211 0.41658 0.43415 0.43625 0.44457 0.45151 0.45314 0.45941 0.46454 0.48409 0.51690 0.52164 0.52309 0.54667 0.55197 0.57005 0.74372 -2.49936551e-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 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 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 2.57789 2.43150 2.59399 1.91939 2.54037 2.52793 2.52898 2.54562 2.66289 2.82573 2.64485 2.64496 2.84981 2.83134 2.63259 2.04979 2.63456 2.05042 2.06893 2.06209 2.06673 2.63479 2.04852 2.04917 2.07014 2.06969 2.06171 2.63174 2.83302 2.63954 2.83333 2.04424 2.06734 2.06079 2.06749 2.06733 2.06084 2.06706 2.05534 2.14711 2.10198 2.03229 2.02861 2.03431 2.10695 2.09926 2.07690 2.06306 2.11427 2.10586 2.16883 2.06817 2.04617 2.10580 2.08144 2.09594 2.11885 2.07576 2.08857 1.93964 1.93511 1.94289 1.88256 1.86962 1.89144 2.08503 2.09546 2.10270 2.09430 2.09120 2.09768 1.92016 1.92223 1.94242 1.86504 1.90701 1.90527 2.12018 2.03880 2.12421 2.11421 2.04487 2.12411 2.08718 1.98386 2.21215 2.05692 2.11418 2.11209 1.92156 1.94742 1.92088 1.90024 1.87195 1.90004 1.92109 1.94629 1.92216 1.89940 1.87302 1.90018 3.02690 -0.04784 -0.02366 3.11304 0.01379 -3.12810 3.09101 -0.05089 0.00403 -3.13958 3.13614 -0.00510 0.00151 -3.13946 -3.13892 0.00234 -3.13550 0.00427 -0.00689 3.13288 -1.29506 1.85137 1.85934 -1.27741 0.01328 -3.13301 -3.14106 -0.00418 -0.00306 3.13461 3.14035 -0.00517 1.24022 -2.94933 -0.84228 -1.90324 0.19040 2.29745 2.11481 -2.11697 -0.00147 -1.03134 1.02007 3.13557 -0.00952 3.13465 3.13682 -0.00220 0.00677 -3.13967 -3.13086 0.00588 -0.00044 -3.13716 3.13856 0.00184 -0.00067 3.13968 -3.14015 0.00020 1.02673 3.13873 -1.03317 -2.11688 -0.00488 2.10640 -0.00225 3.14059 3.13870 -0.00165 1.04351 -3.12980 -1.01822 -2.09746 0.01241 2.12400 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 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0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00004 0.00001 0.00002 -0.00000 0.00001 0.00001 0.00000 0.00002 -0.00003 0.00000 0.00002 -0.00002 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00002 -0.00002 -0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00002 -0.00000 0.00003 -0.00005 0.00000 0.00004 -0.00018 -0.00017 -0.00000 -0.00002 -0.00018 -0.00018 -0.00020 -0.00020 0.00003 0.00005 -0.00003 -0.00003 0.00007 0.00007 -0.00002 -0.00002 0.00003 0.00009 0.00005 0.00010 -0.00009 -0.00008 -0.00011 -0.00009 -0.00004 -0.00003 -0.00003 -0.00002 -0.00001 -0.00002 -0.00007 -0.00007 0.00011 0.00009 0.00012 0.00017 0.00015 0.00018 0.00018 0.00018 0.00017 0.00016 0.00016 0.00015 0.00001 0.00002 -0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00000 0.00003 0.00001 0.00002 0.00000 0.00001 0.00001 -0.00001 -0.00001 -0.00005 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00007 -0.00007 -0.00007 -0.00007 0.00036 0.00029 0.00035 0.00036 0.00029 0.00035 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00003 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00002 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00002 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00002 -0.00001 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00001 -0.00001 0.00015 0.00011 0.00002 -0.00003 -0.00006 -0.00001 -0.00002 0.00003 0.00004 -0.00005 0.00002 -0.00004 -0.00004 0.00000 -0.00002 0.00004 -0.00003 -0.00003 -0.00003 -0.00004 0.00004 0.00009 0.00005 0.00010 0.00005 -0.00000 0.00004 -0.00001 -0.00000 0.00001 0.00000 0.00002 -0.00007 -0.00004 -0.00007 -0.00008 -0.00005 -0.00007 0.00016 0.00017 0.00016 0.00011 0.00012 0.00011 -0.00003 -0.00004 0.00003 0.00001 0.00003 -0.00000 0.00001 -0.00002 -0.00001 0.00002 0.00000 0.00003 -0.00005 -0.00005 0.00005 0.00005 -0.00000 -0.00000 -0.00000 -0.00010 -0.00010 -0.00010 0.00005 0.00005 0.00000 0.00001 -0.00004 0.00001 -0.00001 0.00001 0.00006 0.00003 0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00000 -0.00002 -0.00000 0.00003 -0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00002 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00003 0.00000 0.00002 -0.00000 -0.00001 0.00002 -0.00003 -0.00006 0.00002 -0.00005 -0.00024 -0.00019 -0.00021 -0.00016 0.00007 -0.00000 -0.00000 -0.00006 0.00003 0.00007 -0.00004 0.00001 0.00000 0.00005 0.00001 0.00006 -0.00005 0.00002 -0.00006 0.00001 0.00001 -0.00003 0.00001 -0.00002 -0.00002 -0.00000 -0.00007 -0.00005 0.00004 0.00005 0.00005 0.00010 0.00010 0.00010 0.00034 0.00034 0.00033 0.00027 0.00028 0.00026 -0.00002 -0.00002 0.00002 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00003 0.00002 0.00003 -0.00004 -0.00004 0.00004 0.00004 -0.00005 -0.00005 -0.00005 -0.00013 -0.00012 -0.00012 -0.00002 -0.00001 -0.00006 -0.00006 0.00032 0.00030 0.00034 0.00036 0.00034 0.00038 2.57790 2.43151 2.59398 1.91939 2.54038 2.52793 2.52898 2.54561 2.66288 2.82573 2.64485 2.64497 2.84981 2.83133 2.63258 2.04979 2.63455 2.05042 2.06893 2.06209 2.06673 2.63480 2.04852 2.04917 2.07013 2.06970 2.06171 2.63174 2.83302 2.63953 2.83332 2.04424 2.06734 2.06080 2.06749 2.06734 2.06084 2.06705 2.05533 2.14712 2.10195 2.03231 2.02861 2.03431 2.10693 2.09926 2.07693 2.06306 2.11427 2.10585 2.16882 2.06818 2.04618 2.10580 2.08143 2.09594 2.11885 2.07576 2.08857 1.93961 1.93512 1.94291 1.88257 1.86961 1.89143 2.08503 2.09546 2.10269 2.09430 2.09121 2.09767 1.92016 1.92223 1.94242 1.86504 1.90702 1.90527 2.12017 2.03880 2.12421 2.11421 2.04486 2.12412 2.08717 1.98388 2.21214 2.05692 2.11418 2.11209 1.92156 1.94742 1.92088 1.90024 1.87194 1.90003 1.92107 1.94629 1.92218 1.89940 1.87301 1.90020 3.02687 -0.04790 -0.02364 3.11299 0.01355 -3.12830 3.09079 -0.05105 0.00410 -3.13958 3.13614 -0.00517 0.00154 -3.13939 -3.13897 0.00236 -3.13550 0.00432 -0.00688 3.13295 -1.29512 1.85138 1.85928 -1.27740 0.01329 -3.13305 -3.14105 -0.00420 -0.00308 3.13461 3.14028 -0.00522 1.24026 -2.94928 -0.84222 -1.90315 0.19050 2.29755 2.11515 -2.11663 -0.00114 -1.03107 1.02035 3.13583 -0.00954 3.13463 3.13684 -0.00218 0.00678 -3.13968 -3.13088 0.00585 -0.00042 -3.13714 3.13858 0.00187 -0.00071 3.13964 -3.14011 0.00024 1.02668 3.13868 -1.03322 -2.11701 -0.00500 2.10627 -0.00226 3.14058 3.13864 -0.00171 1.04383 -3.12950 -1.01788 -2.09710 0.01276 2.12438 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.001017 0.000237 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.851998e-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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3642 1.2867 1.3727 1.0157 1.3443 1.3377 1.3383 1.3471 1.4091 1.4953 1.3996 1.3997 1.5081 1.4983 1.3931 1.0847 1.3941 1.085 1.0948 1.0912 1.0937 1.3943 1.084 1.0844 1.0955 1.0952 1.091 1.3927 1.4992 1.3968 1.4993 1.0818 1.094 1.0905 1.0941 1.094 1.0906 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 117.7623 123.0206 120.4345 116.4415 116.2306 116.5574 120.7194 120.2787 118.9977 118.2047 121.1386 120.6567 124.2647 118.4976 117.2371 120.6534 119.2578 120.0883 121.4011 118.9324 119.6661 111.133 110.8737 111.3196 107.8626 107.1211 108.3713 119.4634 120.0607 120.4757 119.9944 119.817 120.188 110.0168 110.1356 111.2927 106.8587 109.2636 109.1642 121.4771 116.8146 121.7082 121.135 117.1623 121.7026 119.5867 113.6667 126.7466 117.8526 121.1337 121.0137 110.0973 111.5788 110.0581 108.8756 107.2546 108.8642 110.0705 111.5142 110.1317 108.8277 107.3163 108.8724 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 173.4283 -2.7411 -1.3555 178.3639 0.7901 -179.2272 177.1017 -2.9156 0.2311 -179.8845 179.6879 -0.2924 0.0864 -179.8781 -179.847 0.1342 -179.6512 0.2444 -0.3946 179.5009 -74.2017 106.0756 106.5324 -73.1903 0.761 -179.5085 -179.9697 -0.2392 -0.1753 179.5998 179.9286 -0.2963 71.0591 -168.984 -48.2589 -109.0479 10.909 131.6341 121.1694 -121.2934 -0.0845 -59.0913 58.4458 179.6548 -0.5454 179.6024 179.7263 -0.1259 0.3881 -179.8897 -179.3853 0.3368 -0.0252 -179.7463 179.8264 0.1053 -0.0384 179.8903 -179.9173 0.0115 58.8275 179.8361 -59.1965 -121.2883 -0.2797 120.6877 -0.1286 179.9425 179.8342 -0.0946 59.7887 -179.3244 -58.3394 -120.1756 0.7113 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0320096505 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.363791 0.000000 2.771160 2.341813 0.000000 3.565155 2.276190 2.411693 0.000000 2.472068 2.778987 4.995785 4.765902 0.000000 3.236415 3.201059 5.352896 4.786011 1.413073 0.000000 1.290864 2.271414 4.053918 4.538388 1.495687 2.533571 0.000000 3.473727 3.718525 5.964897 5.557129 1.402898 2.439258 2.495572 0.000000 4.544238 4.330408 6.547626 5.584322 2.415483 1.401721 3.800547 2.778302 0.000000 3.295167 3.231724 4.911827 4.571311 2.550667 1.509542 2.975517 3.833146 2.525136 0.000000 4.721163 4.727945 7.052902 6.253868 2.432112 2.824826 3.787093 1.393928 2.416894 4.334233 0.000000 5.154520 4.979322 7.304827 6.262730 2.799430 2.440340 4.294598 2.409742 1.395188 3.818107 1.396296 0.000000 2.393059 3.648432 5.000848 5.916762 2.559438 3.588102 1.500930 3.201524 4.766750 3.956514 4.496381 5.143829 0.000000 4.117832 3.545344 1.349015 2.747920 6.275847 6.527643 5.397441 7.224233 7.652423 5.981998 8.248347 8.436999 6.335813 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2.150098 4.676558 2.154146 1.084374 6.193877 9.316930 8.243822 7.048486 9.362023 10.647236 8.574559 4.293493 2.470373 5.270609 4.683883 5.413245 2.489326 0.000000 3.119125 4.286746 5.682620 6.516474 2.821805 3.447070 2.137410 3.632519 4.580226 3.584280 4.732164 5.125446 1.095469 6.995656 7.681527 5.445341 7.932651 7.624827 8.914520 3.776953 5.309705 4.138186 4.414252 2.837269 5.535741 6.130164 0.000000 3.120934 4.274547 5.759969 6.531693 2.818874 3.994392 2.138728 3.006804 4.982974 4.628808 4.252300 5.097435 1.095235 7.087069 7.721374 5.477582 8.006016 7.746946 8.940235 2.646727 5.930899 5.041856 5.567928 4.180788 4.806639 6.100882 1.759404 0.000000 2.510972 3.873342 4.714997 6.045668 3.486291 4.435572 2.149959 4.203289 5.707183 4.519557 5.537650 6.173594 1.091010 5.984541 7.073182 4.798883 7.086976 6.413659 8.440510 3.993518 6.526409 4.678043 5.516808 3.855553 6.252037 7.239210 1.782964 1.781675 0.000000 6.007603 5.115782 3.367233 3.361204 7.852085 7.980668 7.236987 8.636780 8.869032 7.522138 9.456713 9.561376 8.342030 2.160456 2.162930 3.744546 1.081764 2.762119 2.764127 8.783163 9.198496 6.459844 8.132283 7.840898 10.174563 10.350572 8.971616 9.054885 8.081793 0.000000 2.072756 1.015699 3.235891 2.388435 2.381708 2.676205 2.492373 3.130221 3.559805 3.059606 3.917936 4.094498 3.985779 4.315508 3.723397 2.039010 4.548902 5.639574 4.663621 3.584179 4.248034 2.535299 3.936244 3.629884 4.766191 5.026337 4.527208 4.489634 4.444607 5.609247 0.000000 5.029323 4.947485 2.716020 4.717099 7.440817 8.008350 6.271147 8.233051 9.230943 7.593112 9.423175 9.873761 6.820209 2.138092 4.406598 3.972730 3.243495 1.093987 5.710693 8.066534 9.815729 6.755712 8.473928 7.457232 10.121964 10.864445 7.555641 7.481232 6.157602 3.524684 5.871807 0.000000 6.046495 5.659522 3.344325 4.770779 8.328742 8.649220 7.324332 9.213411 9.786147 8.061219 10.281567 10.541096 8.062688 2.153908 4.026575 4.429417 2.637751 1.090526 5.066453 9.204865 10.216528 7.089139 8.793115 8.051790 11.035027 11.466737 8.695811 8.819315 7.503804 2.420151 6.465451 1.777069 0.000000 5.031988 4.952809 2.717958 4.716375 7.376057 7.672534 6.239597 8.403974 8.922588 6.945175 9.552386 9.782657 6.798298 2.137659 4.403104 3.974881 3.239745 1.094068 5.704773 8.437512 9.351304 6.067931 7.693886 6.749630 10.386556 10.765228 7.315354 7.651912 6.169505 3.518943 5.862788 1.761771 1.777008 0.000000 6.184975 4.875914 4.723557 2.724154 6.965230 6.653612 7.044687 7.617293 7.041491 6.380192 7.951170 7.677642 8.472040 4.400639 2.137894 3.988539 3.240588 5.701871 1.093984 8.093844 7.115080 5.396666 6.671643 7.135740 8.644768 8.193999 8.929519 9.113283 8.662387 3.516424 4.699692 6.450448 5.756289 6.197307 0.000000 6.827254 5.603490 4.777129 3.341282 8.043766 7.960442 7.870073 8.657431 8.501209 7.687256 9.150131 9.073973 9.213974 4.023644 2.153274 4.436065 2.639061 5.064342 1.090552 8.954415 8.694419 6.651637 8.115147 8.307179 9.785925 9.661146 9.799855 9.839750 9.225863 2.420242 5.671259 5.762952 4.839993 5.759230 1.776555 0.000000 6.181108 4.865435 4.726858 2.715273 7.025167 7.027789 7.068833 7.417638 7.414221 7.072433 7.781288 7.777557 8.488233 4.408635 2.138555 3.984046 3.249724 5.713798 1.093841 7.697407 7.700394 6.152859 7.549063 7.803881 8.310021 8.306165 9.125633 8.968076 8.655354 3.530232 4.700831 6.217503 5.769669 6.454816 1.762283 1.776936 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3305,1.5062,-.227;-.226,.2618,-.2805;-2.4084,1.0828,-.0563;-1.9198,-1.2592,-.2475;2.5326,.4077,-.1784;2.684,-.3725,.9853;1.6142,1.5877,-.1927;3.2548,.0959,-1.336;3.5632,-1.4607,.9423;1.9239,-.0474,2.2465;4.1196,-.9959,-1.3611;4.2725,-1.7762,-.2158;2.2438,2.947,-.1714;-3.7185,.7913,.0205;-3.226,-1.539,-.1669;-1.578,.0425,-.1891;-4.1751,-.5233,-.0311;-4.6612,1.9478,.1668;-3.6214,-2.984,-.2277;3.1315,.7125,-2.2199;3.6938,-2.0656,1.8336;.8589,-.2758,2.1356;2.3043,-.6261,3.0898;2.0012,1.0149,2.4947;4.6694,-1.2325,-2.2649;4.9457,-2.6263,-.221;2.8613,3.0602,.7264;2.9101,3.0674,-1.0324;1.4884,3.7339,-.1903;-5.2306,-.7517,.033;.3635,-.5636,-.3341;-4.5502,2.6326,-.6791;-5.6986,1.6155,.218;-4.4252,2.5118,1.0741;-3.1568,-3.5354,.595;-4.7034,-3.1055,-.166;-3.2677,-3.4322,-1.1607; 0.6762881 0.2021356 0.1740468 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 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= 526 RedAO= T EigKep= 1.42D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.21D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 1.58734920e-01 -9.36660110e-01 2.74534329e-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 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.004188223 -0.002122735 -0.002343031 0.001460058 -0.000122967 0.000352774 0.002596172 -0.003256118 -0.003036837 0.002385964 0.002961481 0.002887212 0.000000445 -0.000710821 -0.001446029 -0.000271899 -0.000397188 0.001161485 0.002044470 0.001646943 0.001664953 0.000358724 0.000462999 -0.000070933 -0.000110540 -0.000037463 0.000395277 0.000268684 0.000556184 -0.000237065 0.000383382 0.000352022 -0.000121913 0.000199926 0.000309240 0.000293417 -0.000338021 0.000084323 0.000177780 0.000740033 0.000732421 0.000686664 0.000061423 -0.000798465 -0.000910907 -0.002410376 0.000405350 0.000243428 -0.001855073 0.000262531 0.000227762 0.000248660 -0.000018880 0.000146652 0.000152660 -0.000129531 0.000001928 0.000086709 0.000171333 -0.001178070 -0.000268842 -0.000248624 0.001102278 -0.001004101 0.000014041 -0.000182063 0.000018333 -0.000381626 0.000944139 -0.000063179 -0.000780590 -0.000487668 0.000665303 0.000931694 -0.000291950 0.000408253 0.000677229 0.000856058 0.000630722 -0.000635639 0.000259430 0.000817366 0.000297089 -0.000502237 -0.000522513 -0.000461144 -0.000662395 -0.001211735 -0.000089503 -0.000099825 -0.000179916 0.000515763 0.000543178 0.000262244 -0.000175523 -0.000902102 -0.000932979 -0.000092325 -0.000169784 0.000242108 -0.000872733 -0.000129857 -0.000662754 -0.000197357 0.000653339 -0.000660778 0.000606623 -0.000322674 0.000649289 0.000541966 0.000497588 0.004188223 0.001066064 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -801.700002456330 -801.700005732409 -0.000003276079 -801.700005733067 -0.000000000658 -801.700005775318 -0.000000042251 -801.700005777248 -0.000000001930 -801.700005777680 -0.000000000432 -801.700005777731 -0.000000000050 -801.700005777740 -0.000000000009 -801.700005778 8 7.981018226044e+02 -4.565084703911e+03 1.614581965659e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830546284 LenY= 2830248714 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) PT145917.200S 2024-10-11T17:46:56.000 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.095759 -0.183311 -0.239029 -0.073998 0.902151 -0.311996 -0.395760 -0.080889 -0.256366 -0.692652 -0.195481 -0.112265 -0.607095 0.641291 0.380201 -0.355512 -0.517386 -0.550335 -0.575876 0.165164 0.158950 0.189781 0.168665 0.179092 0.166476 0.166086 0.181787 0.184033 0.169519 0.163649 0.370187 0.175093 0.167256 0.175347 0.189244 0.184195 0.165547 -0.00000 -14.36743 -14.35080 -14.31052 -14.30835 -10.27906 -10.22928 -10.22893 -10.22085 -10.19098 -10.18774 -10.17951 -10.17644 -10.17493 -10.17405 -10.16771 -10.16419 -10.16287 -10.16241 -10.16084 -1.03672 -0.98115 -0.89764 -0.87740 -0.85551 -0.79293 -0.77666 -0.75863 -0.74330 -0.72276 -0.70182 -0.68792 -0.63732 -0.63301 -0.61284 -0.59468 -0.57006 -0.53571 -0.53147 -0.51517 -0.48141 -0.47728 -0.47170 -0.46117 -0.43970 -0.42714 -0.42579 -0.41964 -0.41662 -0.41294 -0.40748 -0.40473 -0.40149 -0.39242 -0.38856 -0.38581 -0.37411 -0.36854 -0.36076 -0.35246 -0.34616 -0.32189 -0.30145 -0.29099 -0.28721 -0.26145 -0.25847 -0.25241 -0.21898 -0.04225 -0.03235 -0.01747 -0.01551 0.00248 0.01342 0.01603 0.01937 0.02469 0.02843 0.03561 0.04185 0.04248 0.04647 0.05075 0.05185 0.05736 0.06136 0.06811 0.07031 0.07300 0.07717 0.07858 0.08076 0.08789 0.08869 0.09446 0.09774 0.10310 0.10672 0.11126 0.11224 0.11490 0.12075 0.12390 0.12896 0.13135 0.13613 0.13844 0.14323 0.14558 0.15021 0.15522 0.15712 0.16153 0.16332 0.16635 0.17034 0.17512 0.17940 0.17986 0.18504 0.18666 0.18822 0.19074 0.19507 0.19870 0.20075 0.20299 0.20566 0.20942 0.21568 0.21841 0.21930 0.22305 0.22686 0.22886 0.23098 0.23145 0.23397 0.23820 0.24236 0.24590 0.24783 0.25043 0.25444 0.25864 0.26344 0.26554 0.26865 0.27134 0.27521 0.27648 0.28051 0.28544 0.28670 0.29405 0.29794 0.29987 0.30318 0.30825 0.31178 0.31702 0.31999 0.32514 0.33047 0.33079 0.33708 0.34087 0.35207 0.35362 0.36007 0.36855 0.37069 0.37790 0.38686 0.39096 0.39729 0.40548 0.41211 0.41522 0.42087 0.42960 0.43680 0.44687 0.45293 0.45873 0.46595 0.47747 0.48043 0.48555 0.49010 0.49784 0.50452 0.51971 0.52455 0.54078 0.55056 0.55484 0.55702 0.56563 0.56744 0.57188 0.58038 0.58720 0.58894 0.59919 0.60249 0.60603 0.61061 0.61499 0.62046 0.63011 0.63400 0.63947 0.64156 0.65518 0.65709 0.66232 0.66891 0.67732 0.67965 0.68693 0.69836 0.70596 0.70995 0.71321 0.71618 0.72193 0.72543 0.73515 0.73730 0.74347 0.74618 0.74657 0.75581 0.76476 0.77352 0.78240 0.78369 0.79964 0.81142 0.81936 0.82974 0.83437 0.83895 0.84784 0.84998 0.85337 0.86439 0.87564 0.89465 0.89597 0.90584 0.91887 0.92677 0.93649 0.94315 0.94894 0.95666 0.96350 0.96967 0.97346 0.97925 0.98144 0.99753 0.99958 1.00998 1.01968 1.02196 1.02457 1.03393 1.04464 1.04874 1.05524 1.07554 1.08223 1.10131 1.10659 1.11269 1.12508 1.14745 1.16167 1.17837 1.21650 1.22781 1.23930 1.24321 1.24780 1.27491 1.31608 1.32458 1.34010 1.34304 1.36623 1.36918 1.37504 1.38782 1.40573 1.41494 1.42484 1.44171 1.45625 1.46158 1.46604 1.47351 1.49157 1.49963 1.50515 1.50618 1.51073 1.51696 1.53256 1.54730 1.55117 1.56225 1.56513 1.56668 1.57156 1.57507 1.58698 1.58763 1.59905 1.61363 1.61679 1.62154 1.62469 1.62941 1.64708 1.65743 1.67136 1.67476 1.69070 1.69887 1.70150 1.70831 1.73293 1.75071 1.75473 1.75655 1.76856 1.78108 1.78575 1.79766 1.80740 1.81986 1.82850 1.83283 1.83350 1.84322 1.85623 1.86536 1.88109 1.89269 1.91255 1.92397 1.92925 1.93699 1.94842 1.95317 1.96140 1.96843 1.98725 2.00434 2.01391 2.02773 2.04117 2.05309 2.05418 2.06208 2.07210 2.07958 2.10716 2.12910 2.15357 2.16602 2.18041 2.18936 2.20639 2.20927 2.22978 2.23353 2.23649 2.25278 2.26458 2.30285 2.31999 2.34034 2.35648 2.36127 2.37726 2.40037 2.40616 2.41202 2.41513 2.42093 2.45181 2.46148 2.46641 2.47466 2.48524 2.49243 2.51408 2.51744 2.52856 2.53144 2.53931 2.54518 2.55617 2.55882 2.57701 2.58441 2.59226 2.61005 2.61154 2.63985 2.64256 2.64587 2.66147 2.66612 2.68101 2.68771 2.70194 2.70977 2.71577 2.72059 2.73630 2.73933 2.75087 2.75651 2.76891 2.77921 2.79013 2.79808 2.80529 2.81932 2.83091 2.83995 2.86319 2.87024 2.87771 2.90459 2.91897 2.92847 2.94015 2.94593 2.95755 2.96424 2.97620 2.98919 3.00652 3.01353 3.02284 3.02904 3.04730 3.08270 3.10796 3.14208 3.18468 3.20747 3.21205 3.24751 3.27891 3.29810 3.34727 3.38166 3.39475 3.42179 3.44820 3.49254 3.53672 3.55014 3.58338 3.63352 3.67711 3.69153 3.77593 3.79904 3.80154 3.80384 3.81317 3.82573 3.84056 3.86263 3.87497 3.89651 3.90839 3.94484 3.96353 3.98034 4.03318 4.03670 4.04739 4.11239 4.17603 4.21024 4.25078 4.27395 4.34908 4.37723 4.43398 4.53402 4.59143 4.81445 4.85062 5.10698 5.32100 5.51758 23.61648 23.75700 23.89529 23.90465 23.92053 23.92747 23.96876 23.97830 23.99190 24.00507 24.02843 24.08674 24.09764 24.11306 24.18754 35.56781 35.60081 35.69680 35.72115 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.101127 -0.164997 -0.246083 -0.088410 0.822911 -0.254596 -0.335884 -0.094202 -0.284784 -0.703001 -0.213329 -0.091579 -0.618846 0.588294 0.449695 -0.309154 -0.587942 -0.535474 -0.525226 0.163145 0.157875 0.183862 0.166785 0.179770 0.165947 0.165336 0.181641 0.184446 0.169429 0.162837 0.371607 0.175709 0.167566 0.176274 0.176858 0.169024 0.175623 -0.00000 2.08491414e-01 -8.76899521e-01 2.83461815e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.5299 -2.2289 0.7205 2.4016 -85.2278 -111.0171 -108.8958 3.8523 -2.2970 -1.2219 16.4857 -9.3036 -7.1822 3.8523 -2.2970 -1.2219 -113.4168 -9.7589 0.9004 4.1980 -27.2766 -10.5945 21.1316 -0.9756 3.8440 -5.7733 -5918.6995 -1729.8979 -605.9464 -86.0025 -85.6196 47.9728 -5.7017 -11.5892 -9.6049 -1193.6637 -1145.8438 -387.3525 5.1636 8.6018 -11.8686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -801.7000058 5.479E-9 3.888E-6 12.3078078,-6.7245963,-5.5832115,2.403959,2.2501419,-0.676745 C01 [X(C15H18N4)] 0.0986992 -0.3960691 -0.8521501 0.000002533 0.000002719 0.000010341 0.000016822 -0.000003766 -0.000004753 -0.000003388 0.000004236 -0.000004657 0.000000268 -0.000001316 -0.000002256 -0.000000058 -0.000003650 0.000013984 0.000002002 0.000006077 0.000001944 -0.000008155 0.000000454 -0.000011060 -0.000000543 0.000002304 -0.000004740 -0.000001903 -0.000000562 0.000002761 -0.000001886 -0.000005352 -0.000000925 -0.000001385 -0.000001361 0.000002347 -0.000000187 -0.000001885 0.000001137 0.000001352 0.000003236 0.000002533 0.000008520 -0.000001473 0.000001682 0.000008821 0.000001586 -0.000000149 -0.000010729 -0.000006706 0.000001034 -0.000004705 0.000000733 -0.000005116 -0.000000063 -0.000000932 -0.000004265 -0.000000910 0.000002357 -0.000002152 0.000001452 -0.000000491 0.000003556 -0.000002114 -0.000000389 0.000001436 -0.000001007 -0.000001587 0.000001894 -0.000003153 0.000001278 0.000001468 -0.000000508 0.000001894 0.000000061 0.000000334 -0.000000168 0.000004189 -0.000002759 0.000000209 0.000003075 -0.000000504 -0.000001895 0.000001786 0.000001630 -0.000000386 0.000004266 0.000002225 0.000000253 -0.000000064 0.000001635 0.000000184 -0.000003200 -0.000003709 0.000004343 -0.000000187 0.000001497 0.000000743 -0.000002923 0.000001859 0.000000599 -0.000003099 0.000002169 0.000000682 -0.000002808 -0.000003740 -0.000000830 -0.000002591 -0.000000925 -0.000000963 -0.000001525 -0.000000788 -0.000000177 -0.000003021 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.784,.7803,1.0974;.1214,.0022,.4374;1.9556,1.018,1.482;2.197,-.7321,-.1427;-2.5263,-.2187,-.3254;-2.3228,.1084,-1.6808;-2.0215,.6767,.7606;-3.2202,-1.3831,.023;-2.824,-.7635,-2.6542;-1.5877,1.3638,-2.0782;-3.7051,-2.2422,-.9606;-3.5045,-1.9289,-2.3044;-3.0347,1.4962,1.5001;3.293,1.0696,1.6079;3.5275,-.6705,-.0124;1.4776,.118,.6153;4.1258,.2324,.8695;3.8428,2.0719,2.5777;4.3415,-1.6089,-.8519;-3.3744,-1.6148,1.0714;-2.6797,-.5198,-3.7016;-.519,1.283,-1.8545;-1.6923,1.5536,-3.1477;-1.9654,2.2346,-1.535;-4.2356,-3.1449,-.6798;-3.8806,-2.5871,-3.0797;-3.572,2.1474,.802;-3.7815,.8433,1.9643;-2.5635,2.1068,2.2718;5.2014,.2799,.9739;-.1874,-.6638,-.2646;3.4492,1.8799,3.5803;4.9322,2.039,2.6141;3.5287,3.0806,2.2934;4.1468,-1.4283,-1.9131;5.4092,-1.4891,-.6647;4.0592,-2.6443,-.6407; Gaussian 16 GINC-HAMILTON06 APULGAR Optimization ferimzone_Z CONF8 water EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.784,.7803,1.0974;.1214,.0022,.4374;1.9556,1.018,1.482;2.197,-.7321,-.1427;-2.5263,-.2187,-.3254;-2.3228,.1084,-1.6808;-2.0215,.6767,.7606;-3.2202,-1.3831,.023;-2.824,-.7635,-2.6542;-1.5877,1.3638,-2.0782;-3.7051,-2.2422,-.9606;-3.5045,-1.9289,-2.3044;-3.0347,1.4962,1.5001;3.293,1.0696,1.6079;3.5275,-.6705,-.0124;1.4776,.118,.6153;4.1258,.2324,.8695;3.8428,2.0719,2.5777;4.3415,-1.6089,-.8519;-3.3744,-1.6148,1.0714;-2.6797,-.5198,-3.7016;-.519,1.283,-1.8545;-1.6923,1.5536,-3.1477;-1.9654,2.2346,-1.535;-4.2356,-3.1449,-.6798;-3.8806,-2.5871,-3.0797;-3.572,2.1474,.802;-3.7815,.8433,1.9643;-2.5635,2.1068,2.2718;5.2014,.2799,.9739;-.1874,-.6638,-.2646;3.4492,1.8799,3.5803;4.9322,2.039,2.6141;3.5287,3.0806,2.2934;4.1468,-1.4283,-1.9131;5.4092,-1.4891,-.6647;4.0592,-2.6443,-.6407; Optimization ferimzone_Z CONF8 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/unknown_mode_of_action/ferimzone_Z/neutral/gaussian/water/CONF8/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 1 1 2 2 3 3 4 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 18 19 19 19 2 7 16 31 14 16 15 16 6 7 8 9 10 13 11 20 12 21 22 23 24 12 25 26 27 28 29 17 18 17 19 30 32 33 34 35 36 37 1.3642 1.2867 1.3727 1.0157 1.3443 1.3377 1.3383 1.3471 1.4091 1.4953 1.3996 1.3997 1.5081 1.4983 1.3931 1.0847 1.3941 1.085 1.0948 1.0912 1.0937 1.3943 1.084 1.0844 1.0955 1.0952 1.091 1.3927 1.4992 1.3968 1.4993 1.0818 1.094 1.0905 1.0941 1.094 1.0906 1.0938 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 1 1 16 14 15 6 6 7 5 5 9 1 1 5 5 5 11 6 6 12 6 6 6 22 22 23 8 8 12 9 9 11 7 7 7 27 27 28 3 3 17 4 4 17 2 2 3 14 14 15 14 14 14 32 32 33 15 15 15 35 35 36 1 2 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 7 16 31 31 16 16 7 8 8 9 10 10 5 13 13 11 20 20 12 21 21 22 23 24 23 24 24 12 25 25 11 26 26 27 28 29 28 29 29 17 18 18 17 19 19 3 4 4 15 30 30 32 33 34 33 34 34 35 36 37 36 37 37 117.7623 123.0206 120.4345 116.4415 116.2306 116.5574 120.7194 120.2787 118.9977 118.2047 121.1386 120.6567 124.2647 118.4976 117.2371 120.6534 119.2578 120.0883 121.4011 118.9324 119.6661 111.133 110.8737 111.3196 107.8626 107.1211 108.3713 119.4634 120.0607 120.4757 119.9944 119.817 120.188 110.0168 110.1356 111.2927 106.8587 109.2636 109.1642 121.4771 116.8146 121.7082 121.135 117.1623 121.7026 119.5867 113.6667 126.7466 117.8526 121.1337 121.0137 110.0973 111.5788 110.0581 108.8756 107.2546 108.8642 110.0705 111.5142 110.1317 108.8277 107.3163 108.8724 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 7 2 2 1 1 31 31 16 16 14 14 16 16 15 15 7 7 8 8 6 6 8 8 6 6 7 7 5 5 10 10 5 5 5 9 9 9 1 1 1 5 5 5 5 5 20 20 6 6 21 21 8 8 25 25 3 3 18 18 3 3 3 17 17 17 4 4 19 19 4 4 4 17 17 17 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 15 2 2 7 7 16 16 16 16 14 14 16 16 15 15 16 16 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 13 13 13 13 13 13 11 11 11 11 12 12 12 12 12 12 12 12 17 17 17 17 18 18 18 18 18 18 17 17 17 17 19 19 19 19 19 19 16 31 5 13 3 4 3 4 17 18 2 4 17 19 2 3 9 10 9 10 1 13 1 13 11 20 11 20 12 21 12 21 22 23 24 22 23 24 27 28 29 27 28 29 12 25 12 25 11 26 11 26 9 26 9 26 15 30 15 30 32 33 34 32 33 34 14 30 14 30 35 36 37 35 36 37 173.4283 -2.7411 -1.3555 178.3639 0.7901 -179.2272 177.1017 -2.9156 0.2311 -179.8845 179.6879 -0.2924 0.0864 -179.8781 -179.847 0.1342 -179.6512 0.2444 -0.3946 179.5009 -74.2017 106.0756 106.5324 -73.1903 0.761 -179.5085 -179.9697 -0.2392 -0.1753 179.5998 179.9286 -0.2963 71.0591 -168.984 -48.2589 -109.0479 10.909 131.6341 121.1694 -121.2934 -0.0845 -59.0913 58.4458 179.6548 -0.5454 179.6024 179.7263 -0.1259 0.3881 -179.8897 -179.3853 0.3368 -0.0252 -179.7463 179.8264 0.1053 -0.0384 179.8903 -179.9173 0.0115 58.8275 179.8361 -59.1965 -121.2883 -0.2797 120.6877 -0.1286 179.9425 179.8342 -0.0946 59.7887 -179.3244 -58.3394 -120.1756 0.7113 121.6963 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00026 0.00048 0.00077 0.00231 0.00259 0.00484 0.00914 0.01195 0.01258 0.01599 0.01715 0.01751 0.01824 0.02045 0.02101 0.02138 0.02273 0.02451 0.02463 0.02550 0.02683 0.02792 0.02803 0.02903 0.05247 0.05353 0.05381 0.05391 0.05545 0.05618 0.05623 0.05625 0.05770 0.06967 0.10820 0.11389 0.11670 0.12093 0.12132 0.12191 0.12193 0.12233 0.12423 0.12675 0.13672 0.14029 0.14152 0.14408 0.14687 0.14785 0.14811 0.14977 0.17249 0.17483 0.18813 0.19160 0.19272 0.19592 0.19834 0.20295 0.21262 0.21537 0.22138 0.22244 0.24428 0.25410 0.28858 0.30183 0.30430 0.31352 0.31928 0.31971 0.32784 0.32915 0.33168 0.33205 0.33233 0.33645 0.33728 0.33816 0.34317 0.34352 0.34381 0.34524 0.34834 0.35436 0.35563 0.35618 0.35784 0.35893 0.36354 0.38325 0.40984 0.42480 0.44324 0.45395 0.45878 0.45953 0.46106 0.48293 0.49799 0.50176 0.53232 0.57672 0.74202 Angle between quadratic step and forces= 79.21 degrees. 1 2 0.00046963 0.00000020 0.00000019 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 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 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 2.57789 2.43150 2.59399 1.91939 2.54037 2.52793 2.52898 2.54562 2.66289 2.82573 2.64485 2.64496 2.84981 2.83134 2.63259 2.04979 2.63456 2.05042 2.06893 2.06209 2.06673 2.63479 2.04852 2.04917 2.07014 2.06969 2.06171 2.63174 2.83302 2.63954 2.83333 2.04424 2.06734 2.06079 2.06749 2.06733 2.06084 2.06706 2.05534 2.14711 2.10198 2.03229 2.02861 2.03431 2.10695 2.09926 2.07690 2.06306 2.11427 2.10586 2.16883 2.06817 2.04617 2.10580 2.08144 2.09594 2.11885 2.07576 2.08857 1.93964 1.93511 1.94289 1.88256 1.86962 1.89144 2.08503 2.09546 2.10270 2.09430 2.09120 2.09768 1.92016 1.92223 1.94242 1.86504 1.90701 1.90527 2.12018 2.03880 2.12421 2.11421 2.04487 2.12411 2.08718 1.98386 2.21215 2.05692 2.11418 2.11209 1.92156 1.94742 1.92088 1.90024 1.87195 1.90004 1.92109 1.94629 1.92216 1.89940 1.87302 1.90018 3.02690 -0.04784 -0.02366 3.11304 0.01379 -3.12810 3.09101 -0.05089 0.00403 -3.13958 3.13614 -0.00510 0.00151 -3.13946 -3.13892 0.00234 -3.13550 0.00427 -0.00689 3.13288 -1.29506 1.85137 1.85934 -1.27741 0.01328 -3.13301 -3.14106 -0.00418 -0.00306 3.13461 3.14035 -0.00517 1.24022 -2.94933 -0.84228 -1.90324 0.19040 2.29745 2.11481 -2.11697 -0.00147 -1.03134 1.02007 3.13557 -0.00952 3.13465 3.13682 -0.00220 0.00677 -3.13967 -3.13086 0.00588 -0.00044 -3.13716 3.13856 0.00184 -0.00067 3.13968 -3.14015 0.00020 1.02673 3.13873 -1.03317 -2.11688 -0.00488 2.10640 -0.00225 3.14059 3.13870 -0.00165 1.04351 -3.12980 -1.01822 -2.09746 0.01241 2.12400 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00005 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00004 0.00001 -0.00004 0.00005 -0.00000 -0.00005 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00006 -0.00000 -0.00008 -0.00028 -0.00023 -0.00023 -0.00018 0.00005 -0.00008 -0.00001 -0.00006 0.00003 0.00005 -0.00003 0.00002 0.00001 0.00006 0.00001 0.00007 -0.00006 0.00002 -0.00007 0.00001 -0.00000 -0.00004 0.00000 -0.00003 -0.00001 -0.00000 -0.00006 -0.00005 0.00004 0.00006 0.00005 0.00010 0.00011 0.00010 0.00075 0.00076 0.00071 0.00068 0.00068 0.00063 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00004 -0.00000 -0.00000 0.00013 0.00013 -0.00107 -0.00098 -0.00106 -0.00119 -0.00110 -0.00119 -0.00004 -0.00004 -0.00006 -0.00006 0.00037 0.00037 0.00040 0.00040 0.00040 0.00043 0.00003 0.00001 -0.00003 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00003 -0.00000 -0.00004 0.00004 0.00000 0.00000 -0.00004 -0.00001 0.00005 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00000 -0.00003 0.00001 0.00003 0.00002 -0.00001 -0.00002 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00000 0.00003 -0.00002 -0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 0.00002 -0.00001 0.00000 -0.00000 -0.00000 0.00004 0.00001 -0.00004 0.00005 -0.00000 -0.00005 -0.00003 0.00001 0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00006 -0.00000 -0.00008 -0.00028 -0.00023 -0.00023 -0.00018 0.00005 -0.00008 -0.00001 -0.00006 0.00003 0.00005 -0.00003 0.00002 0.00001 0.00006 0.00001 0.00007 -0.00006 0.00002 -0.00007 0.00001 -0.00000 -0.00004 0.00000 -0.00003 -0.00001 -0.00000 -0.00006 -0.00005 0.00004 0.00006 0.00005 0.00010 0.00011 0.00010 0.00075 0.00076 0.00071 0.00068 0.00068 0.00063 -0.00001 -0.00002 0.00002 0.00001 -0.00000 -0.00002 -0.00001 -0.00003 0.00001 0.00003 0.00002 0.00004 -0.00000 -0.00000 0.00013 0.00013 -0.00107 -0.00098 -0.00106 -0.00119 -0.00110 -0.00119 -0.00004 -0.00004 -0.00006 -0.00006 0.00037 0.00037 0.00040 0.00040 0.00040 0.00043 2.57792 2.43151 2.59397 1.91939 2.54038 2.52794 2.52899 2.54562 2.66290 2.82571 2.64484 2.64496 2.84980 2.83134 2.63259 2.04979 2.63456 2.05042 2.06893 2.06209 2.06674 2.63479 2.04852 2.04917 2.07013 2.06971 2.06171 2.63174 2.83302 2.63953 2.83332 2.04424 2.06732 2.06079 2.06750 2.06734 2.06084 2.06706 2.05531 2.14711 2.10194 2.03233 2.02861 2.03431 2.10691 2.09925 2.07695 2.06306 2.11428 2.10585 2.16882 2.06816 2.04620 2.10581 2.08143 2.09593 2.11886 2.07576 2.08856 1.93961 1.93512 1.94292 1.88257 1.86961 1.89142 2.08503 2.09544 2.10271 2.09429 2.09120 2.09768 1.92018 1.92221 1.94241 1.86504 1.90704 1.90526 2.12017 2.03879 2.12422 2.11421 2.04484 2.12413 2.08717 1.98388 2.21214 2.05692 2.11418 2.11209 1.92160 1.94742 1.92083 1.90029 1.87194 1.89999 1.92106 1.94630 1.92217 1.89941 1.87301 1.90019 3.02688 -0.04790 -0.02366 3.11295 0.01351 -3.12833 3.09078 -0.05107 0.00408 -3.13965 3.13614 -0.00516 0.00154 -3.13941 -3.13895 0.00237 -3.13550 0.00432 -0.00687 3.13295 -1.29513 1.85139 1.85927 -1.27740 0.01328 -3.13305 -3.14106 -0.00421 -0.00307 3.13461 3.14029 -0.00522 1.24026 -2.94927 -0.84222 -1.90315 0.19051 2.29755 2.11556 -2.11621 -0.00076 -1.03066 1.02075 3.13620 -0.00953 3.13463 3.13684 -0.00218 0.00677 -3.13968 -3.13088 0.00585 -0.00042 -3.13714 3.13859 0.00187 -0.00067 3.13968 -3.14002 0.00033 1.02567 3.13776 -1.03423 -2.11807 -0.00598 2.10521 -0.00228 3.14055 3.13863 -0.00172 1.04388 -3.12943 -1.01781 -2.09706 0.01281 2.12443 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000002 0.002570 0.000470 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -8.363897e-09 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 545 A 526 A 526 828 545 68 68 1350.7265472787 37 37 37 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 -0.0319045025 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 1.364162 0.000000 2.776671 2.342444 0.000000 3.565300 2.276711 2.400073 0.000000 2.461307 2.764312 4.988352 4.754636 0.000000 3.246228 3.236137 5.397710 4.847744 1.409140 0.000000 1.286693 2.269742 4.056393 4.538302 1.495312 2.524756 0.000000 3.430724 3.641089 5.889222 5.458670 1.399594 2.435848 2.494779 0.000000 4.540916 4.338234 6.567078 5.614181 2.410190 1.399652 3.792028 2.776456 0.000000 3.327323 3.332199 5.034823 4.739485 2.541198 1.508057 2.952837 3.824410 2.527010 0.000000 4.680162 4.651260 6.974132 6.146837 2.426472 2.820462 3.783826 1.393104 2.414773 4.328482 0.000000 5.129644 4.939056 7.268672 6.213894 2.792515 2.436402 4.287507 2.407384 1.394149 3.816721 1.394270 0.000000 2.395837 3.649978 5.013161 5.918930 2.555687 3.542727 1.498278 3.241422 4.733830 3.862050 4.525550 5.140625 0.000000 4.119028 3.545152 1.344308 2.740741 6.265932 6.578496 5.395961 7.137900 7.677472 6.123317 8.157112 8.396618 6.342950 0.000000 4.682456 3.500827 2.748599 1.338277 6.078702 6.133181 5.762266 6.785288 6.879607 5.879697 7.461832 7.502381 7.074153 2.389169 0.000000 2.405423 1.372683 1.337723 1.347082 4.126736 4.440223 3.546437 4.967270 5.474579 4.266541 5.908852 6.126685 4.800301 2.277350 2.284213 0.000000 4.945514 4.034142 2.387842 2.382234 6.773609 6.935667 6.164281 7.569014 7.855433 6.527833 8.413998 8.542035 7.298388 1.392659 1.396783 2.662783 0.000000 5.026626 4.765825 2.423417 4.239286 7.364831 7.746296 6.295926 8.267400 8.936401 7.188148 9.386271 9.686313 6.985143 1.499172 3.785353 3.641819 2.526206 0.000000 5.981585 4.697559 4.247335 2.423014 7.026927 6.931783 6.950728 7.615550 7.436935 6.745103 8.072235 7.985810 8.341561 3.784694 1.499334 3.651966 2.529842 5.055585 0.000000 3.528032 3.903507 5.958914 5.770017 2.149276 3.413254 2.679130 1.084700 3.861118 4.688760 2.152312 3.392894 3.158688 7.207472 7.049950 5.172269 7.726917 8.243066 7.952038 0.000000 5.321179 5.025002 7.121830 6.040951 3.393132 2.146096 4.666543 3.861454 1.085036 2.715867 3.395781 2.149037 5.590019 8.148012 7.222319 6.027122 8.232575 9.417547 7.655370 4.946108 0.000000 3.006107 2.702497 4.162431 3.790448 2.936416 2.159494 3.076329 4.234377 3.184481 1.094830 4.835008 4.408199 4.198442 5.154114 4.856289 3.382868 5.486142 6.268349 5.743970 5.011116 3.366109 0.000000 4.409540 4.306936 5.918451 5.420449 3.435393 2.153525 4.018968 4.583933 2.625509 1.091211 4.821071 4.015371 4.838057 6.906753 6.482525 5.125422 7.192608 7.980398 7.188856 5.537955 2.362369 1.767003 0.000000 3.231166 3.637202 5.094791 5.297691 2.792195 2.160931 2.774886 4.134017 3.313409 1.093668 4.837184 4.505068 3.301528 6.235881 6.397664 4.578066 6.847858 7.118758 7.417348 4.857603 3.576501 1.760613 1.771757 0.000000 5.520802 5.489650 7.767490 6.891161 3.407345 3.904485 4.645617 2.151463 3.400270 5.412510 1.084028 2.156899 5.266323 8.926108 8.175156 6.705572 9.149824 10.153185 8.715303 2.479912 4.294580 5.899089 5.885110 5.901190 0.000000 6.194911 5.923763 8.238123 7.000268 3.876856 3.413159 5.371880 3.393064 2.150098 4.676558 2.154146 1.084374 6.193877 9.316930 8.243822 7.048486 9.362023 10.647236 8.574559 4.293493 2.470373 5.270609 4.683883 5.413245 2.489326 0.000000 3.119125 4.286746 5.682620 6.516474 2.821805 3.447070 2.137410 3.632519 4.580226 3.584280 4.732164 5.125446 1.095469 6.995656 7.681527 5.445341 7.932651 7.624827 8.914520 3.776953 5.309705 4.138186 4.414252 2.837269 5.535741 6.130164 0.000000 3.120934 4.274547 5.759969 6.531693 2.818874 3.994392 2.138728 3.006804 4.982974 4.628808 4.252300 5.097435 1.095235 7.087069 7.721374 5.477582 8.006016 7.746946 8.940235 2.646727 5.930899 5.041856 5.567928 4.180788 4.806639 6.100882 1.759404 0.000000 2.510972 3.873342 4.714997 6.045668 3.486291 4.435572 2.149959 4.203289 5.707183 4.519557 5.537650 6.173594 1.091010 5.984541 7.073182 4.798883 7.086976 6.413659 8.440510 3.993518 6.526409 4.678043 5.516808 3.855553 6.252037 7.239210 1.782964 1.781675 0.000000 6.007603 5.115782 3.367233 3.361204 7.852085 7.980668 7.236987 8.636780 8.869032 7.522138 9.456713 9.561376 8.342030 2.160456 2.162930 3.744546 1.081764 2.762119 2.764127 8.783163 9.198496 6.459844 8.132283 7.840898 10.174563 10.350572 8.971616 9.054885 8.081793 0.000000 2.072756 1.015699 3.235891 2.388435 2.381708 2.676205 2.492373 3.130221 3.559805 3.059606 3.917936 4.094498 3.985779 4.315508 3.723397 2.039010 4.548902 5.639574 4.663621 3.584179 4.248034 2.535299 3.936244 3.629884 4.766191 5.026337 4.527208 4.489634 4.444607 5.609247 0.000000 5.029323 4.947485 2.716020 4.717099 7.440817 8.008350 6.271147 8.233051 9.230943 7.593112 9.423175 9.873761 6.820209 2.138092 4.406598 3.972730 3.243495 1.093987 5.710693 8.066534 9.815729 6.755712 8.473928 7.457232 10.121964 10.864445 7.555641 7.481232 6.157602 3.524684 5.871807 0.000000 6.046495 5.659522 3.344325 4.770779 8.328742 8.649220 7.324332 9.213411 9.786147 8.061219 10.281567 10.541096 8.062688 2.153908 4.026575 4.429417 2.637751 1.090526 5.066453 9.204865 10.216528 7.089139 8.793115 8.051790 11.035027 11.466737 8.695811 8.819315 7.503804 2.420151 6.465451 1.777069 0.000000 5.031988 4.952809 2.717958 4.716375 7.376057 7.672534 6.239597 8.403974 8.922588 6.945175 9.552386 9.782657 6.798298 2.137659 4.403104 3.974881 3.239745 1.094068 5.704773 8.437512 9.351304 6.067931 7.693886 6.749630 10.386556 10.765228 7.315354 7.651912 6.169505 3.518943 5.862788 1.761771 1.777008 0.000000 6.184975 4.875914 4.723557 2.724154 6.965230 6.653612 7.044687 7.617293 7.041491 6.380192 7.951170 7.677642 8.472040 4.400639 2.137894 3.988539 3.240588 5.701871 1.093984 8.093844 7.115080 5.396666 6.671643 7.135740 8.644768 8.193999 8.929519 9.113283 8.662387 3.516424 4.699692 6.450448 5.756289 6.197307 0.000000 6.827254 5.603490 4.777129 3.341282 8.043766 7.960442 7.870073 8.657431 8.501209 7.687256 9.150131 9.073973 9.213974 4.023644 2.153274 4.436065 2.639061 5.064342 1.090552 8.954415 8.694419 6.651637 8.115147 8.307179 9.785925 9.661146 9.799855 9.839750 9.225863 2.420242 5.671259 5.762952 4.839993 5.759230 1.776555 0.000000 6.181108 4.865435 4.726858 2.715273 7.025167 7.027789 7.068833 7.417638 7.414221 7.072433 7.781288 7.777557 8.488233 4.408635 2.138555 3.984046 3.249724 5.713798 1.093841 7.697407 7.700394 6.152859 7.549063 7.803881 8.310021 8.306165 9.125633 8.968076 8.655354 3.530232 4.700831 6.217503 5.769669 6.454816 1.762283 1.776936 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3305,1.5062,-.227;-.226,.2618,-.2805;-2.4084,1.0828,-.0563;-1.9198,-1.2592,-.2475;2.5326,.4077,-.1784;2.684,-.3725,.9853;1.6142,1.5877,-.1927;3.2548,.0959,-1.336;3.5632,-1.4607,.9423;1.9239,-.0474,2.2465;4.1196,-.9959,-1.3611;4.2725,-1.7762,-.2158;2.2438,2.947,-.1714;-3.7185,.7913,.0205;-3.226,-1.539,-.1669;-1.578,.0425,-.1891;-4.1751,-.5233,-.0311;-4.6612,1.9478,.1668;-3.6214,-2.984,-.2277;3.1315,.7125,-2.2199;3.6938,-2.0656,1.8336;.8589,-.2758,2.1356;2.3043,-.6261,3.0898;2.0012,1.0149,2.4947;4.6694,-1.2325,-2.2649;4.9457,-2.6263,-.221;2.8613,3.0602,.7264;2.9101,3.0674,-1.0324;1.4884,3.7339,-.1903;-5.2306,-.7517,.033;.3635,-.5636,-.3341;-4.5502,2.6326,-.6791;-5.6986,1.6155,.218;-4.4252,2.5118,1.0741;-3.1568,-3.5354,.595;-4.7034,-3.1055,-.166;-3.2677,-3.4322,-1.1607; 0.6762881 0.2021356 0.1740468 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= 526 RedAO= T EigKep= 1.42D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.21D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.700005777690 -801.700005778 1 7.981018205800e+02 -4.565084706215e+03 1.614581969988e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830546284 LenY= 2830248714 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= 37. Will process 38 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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. 11461 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 2831155200 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= 780000000 NMat= 111 IRICut= 277 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 3.11D-14 1.00D-09 XBig12= 2.99D+02 8.99D+00. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 3.11D-14 1.00D-09 XBig12= 4.20D+01 1.06D+00. 111 vectors produced by pass 2 Test12= 3.11D-14 1.00D-09 XBig12= 3.25D-01 5.47D-02. 111 vectors produced by pass 3 Test12= 3.11D-14 1.00D-09 XBig12= 1.16D-03 3.40D-03. 111 vectors produced by pass 4 Test12= 3.11D-14 1.00D-09 XBig12= 2.97D-06 9.30D-05. 96 vectors produced by pass 5 Test12= 3.11D-14 1.00D-09 XBig12= 4.95D-09 4.85D-06. 33 vectors produced by pass 6 Test12= 3.11D-14 1.00D-09 XBig12= 5.49D-12 1.81D-07. 3 vectors produced by pass 7 Test12= 3.11D-14 1.00D-09 XBig12= 8.01D-15 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 687 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 385.976 -7.996 321.849 -22.167 -3.991 245.804 375.672 -11.845 333.022 -23.086 -5.759 260.507 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT47542.600S 2024-10-11T19:23:05.000 -14.36743 -14.35080 -14.31052 -14.30835 -10.27906 -10.22928 -10.22893 -10.22085 -10.19098 -10.18774 -10.17951 -10.17644 -10.17493 -10.17405 -10.16771 -10.16419 -10.16287 -10.16241 -10.16084 -1.03672 -0.98115 -0.89764 -0.87740 -0.85551 -0.79293 -0.77666 -0.75863 -0.74330 -0.72276 -0.70182 -0.68792 -0.63732 -0.63301 -0.61284 -0.59468 -0.57006 -0.53571 -0.53147 -0.51517 -0.48141 -0.47728 -0.47170 -0.46117 -0.43970 -0.42714 -0.42579 -0.41964 -0.41662 -0.41294 -0.40748 -0.40473 -0.40149 -0.39242 -0.38856 -0.38581 -0.37411 -0.36854 -0.36076 -0.35246 -0.34616 -0.32189 -0.30145 -0.29099 -0.28721 -0.26145 -0.25847 -0.25241 -0.21898 -0.04225 -0.03235 -0.01747 -0.01551 0.00248 0.01342 0.01603 0.01937 0.02469 0.02843 0.03561 0.04185 0.04248 0.04647 0.05075 0.05185 0.05736 0.06136 0.06811 0.07031 0.07300 0.07717 0.07858 0.08076 0.08789 0.08869 0.09446 0.09774 0.10310 0.10672 0.11126 0.11224 0.11490 0.12075 0.12390 0.12896 0.13135 0.13613 0.13844 0.14323 0.14558 0.15021 0.15522 0.15712 0.16153 0.16332 0.16635 0.17034 0.17512 0.17940 0.17986 0.18504 0.18666 0.18822 0.19074 0.19507 0.19870 0.20075 0.20299 0.20566 0.20942 0.21568 0.21841 0.21930 0.22305 0.22686 0.22886 0.23098 0.23145 0.23397 0.23820 0.24236 0.24590 0.24783 0.25043 0.25444 0.25864 0.26344 0.26554 0.26865 0.27134 0.27521 0.27648 0.28051 0.28544 0.28670 0.29405 0.29794 0.29987 0.30318 0.30825 0.31178 0.31702 0.31999 0.32514 0.33047 0.33079 0.33708 0.34087 0.35207 0.35362 0.36007 0.36855 0.37069 0.37790 0.38686 0.39096 0.39729 0.40548 0.41211 0.41522 0.42087 0.42960 0.43680 0.44687 0.45293 0.45873 0.46595 0.47747 0.48043 0.48555 0.49010 0.49784 0.50452 0.51971 0.52455 0.54078 0.55056 0.55484 0.55702 0.56563 0.56744 0.57188 0.58038 0.58720 0.58894 0.59919 0.60249 0.60603 0.61061 0.61499 0.62046 0.63011 0.63400 0.63947 0.64156 0.65518 0.65709 0.66232 0.66891 0.67732 0.67965 0.68693 0.69836 0.70596 0.70995 0.71321 0.71618 0.72193 0.72543 0.73515 0.73730 0.74347 0.74618 0.74657 0.75581 0.76476 0.77352 0.78240 0.78369 0.79964 0.81142 0.81936 0.82974 0.83437 0.83895 0.84784 0.84998 0.85337 0.86439 0.87564 0.89465 0.89597 0.90584 0.91887 0.92677 0.93649 0.94315 0.94894 0.95666 0.96350 0.96967 0.97346 0.97925 0.98144 0.99753 0.99958 1.00998 1.01968 1.02196 1.02457 1.03393 1.04464 1.04874 1.05524 1.07554 1.08223 1.10131 1.10659 1.11269 1.12508 1.14745 1.16167 1.17837 1.21650 1.22781 1.23930 1.24321 1.24780 1.27491 1.31608 1.32458 1.34010 1.34304 1.36623 1.36918 1.37504 1.38782 1.40573 1.41494 1.42484 1.44171 1.45625 1.46158 1.46604 1.47351 1.49157 1.49963 1.50515 1.50618 1.51073 1.51696 1.53256 1.54730 1.55117 1.56225 1.56513 1.56668 1.57156 1.57507 1.58698 1.58763 1.59905 1.61363 1.61679 1.62154 1.62469 1.62941 1.64708 1.65743 1.67136 1.67476 1.69070 1.69887 1.70150 1.70831 1.73293 1.75071 1.75473 1.75655 1.76856 1.78108 1.78575 1.79766 1.80740 1.81986 1.82850 1.83283 1.83350 1.84322 1.85623 1.86536 1.88109 1.89269 1.91255 1.92397 1.92925 1.93699 1.94842 1.95317 1.96140 1.96843 1.98725 2.00434 2.01391 2.02773 2.04117 2.05309 2.05418 2.06208 2.07210 2.07958 2.10716 2.12910 2.15357 2.16602 2.18041 2.18936 2.20639 2.20927 2.22978 2.23353 2.23649 2.25278 2.26458 2.30285 2.31999 2.34034 2.35648 2.36127 2.37726 2.40037 2.40616 2.41202 2.41513 2.42093 2.45181 2.46148 2.46641 2.47466 2.48524 2.49243 2.51408 2.51744 2.52856 2.53144 2.53931 2.54518 2.55617 2.55882 2.57701 2.58441 2.59226 2.61005 2.61154 2.63985 2.64256 2.64587 2.66147 2.66612 2.68101 2.68771 2.70194 2.70977 2.71577 2.72059 2.73630 2.73933 2.75087 2.75651 2.76891 2.77921 2.79013 2.79808 2.80529 2.81932 2.83091 2.83995 2.86319 2.87024 2.87771 2.90459 2.91897 2.92847 2.94015 2.94593 2.95755 2.96424 2.97620 2.98919 3.00652 3.01353 3.02284 3.02904 3.04730 3.08270 3.10796 3.14208 3.18468 3.20747 3.21205 3.24751 3.27891 3.29810 3.34727 3.38166 3.39475 3.42179 3.44820 3.49254 3.53672 3.55014 3.58338 3.63352 3.67711 3.69153 3.77593 3.79904 3.80154 3.80384 3.81317 3.82573 3.84056 3.86263 3.87497 3.89651 3.90839 3.94484 3.96353 3.98034 4.03318 4.03670 4.04739 4.11239 4.17603 4.21024 4.25078 4.27395 4.34908 4.37723 4.43398 4.53402 4.59143 4.81445 4.85062 5.10698 5.32100 5.51758 23.61648 23.75700 23.89529 23.90465 23.92053 23.92747 23.96876 23.97830 23.99190 24.00507 24.02843 24.08674 24.09764 24.11306 24.18754 35.56781 35.60081 35.69680 35.72115 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.101127 -0.164997 -0.246082 -0.088410 0.822911 -0.254596 -0.335884 -0.094202 -0.284784 -0.703001 -0.213329 -0.091579 -0.618846 0.588293 0.449695 -0.309154 -0.587942 -0.535474 -0.525226 0.163145 0.157875 0.183862 0.166785 0.179770 0.165947 0.165336 0.181641 0.184446 0.169429 0.162837 0.371607 0.175709 0.167566 0.176274 0.176858 0.169024 0.175623 -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 N N N N C C C C C C C C C C C C C C C -0.101127 0.206610 -0.246082 -0.088410 0.822911 -0.254596 -0.335884 0.068942 -0.126909 -0.172584 -0.047382 0.073757 -0.083330 0.588293 0.449695 -0.309154 -0.425105 -0.015925 -0.003721 0.00000 2.08490808e-01 -8.76898128e-01 2.83461865e-01 3.85975603e+02 -7.99614693e+00 3.21848957e+02 -2.21666376e+01 -3.99123468e+00 2.45803778e+02 -5.6802 -0.0007 -0.0007 -0.0005 8.4237 11.1590 20.1664 28.6476 42.3452 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.8575 28.4975 42.3120 59.7668 63.8990 80.5021 107.0602 113.5700 153.4675 166.4771 174.0524 178.1899 204.6960 215.4205 238.4389 265.5123 308.7394 344.5167 346.9484 400.1848 419.5808 473.2732 494.1561 501.0196 538.8537 555.3532 566.1244 572.6659 582.9400 629.7550 641.3449 656.1140 714.7675 746.1765 760.6680 779.4526 802.9502 824.0104 838.5859 884.2544 962.2682 967.6209 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oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/unknown_mode_ #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 ferimzone_Z CONF8 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 545 A 526 A 526 828 545 68 68 1350.7265472787 37 37 37 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 -0.0319045025 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.364162 0.000000 2.776671 2.342444 0.000000 3.565300 2.276711 2.400073 0.000000 2.461307 2.764312 4.988352 4.754636 0.000000 3.246228 3.236137 5.397710 4.847744 1.409140 0.000000 1.286693 2.269742 4.056393 4.538302 1.495312 2.524756 0.000000 3.430724 3.641089 5.889222 5.458670 1.399594 2.435848 2.494779 0.000000 4.540916 4.338234 6.567078 5.614181 2.410190 1.399652 3.792028 2.776456 0.000000 3.327323 3.332199 5.034823 4.739485 2.541198 1.508057 2.952837 3.824410 2.527010 0.000000 4.680162 4.651260 6.974132 6.146837 2.426472 2.820462 3.783826 1.393104 2.414773 4.328482 0.000000 5.129644 4.939056 7.268672 6.213894 2.792515 2.436402 4.287507 2.407384 1.394149 3.816721 1.394270 0.000000 2.395837 3.649978 5.013161 5.918930 2.555687 3.542727 1.498278 3.241422 4.733830 3.862050 4.525550 5.140625 0.000000 4.119028 3.545152 1.344308 2.740741 6.265932 6.578496 5.395961 7.137900 7.677472 6.123317 8.157112 8.396618 6.342950 0.000000 4.682456 3.500827 2.748599 1.338277 6.078702 6.133181 5.762266 6.785288 6.879607 5.879697 7.461832 7.502381 7.074153 2.389169 0.000000 2.405423 1.372683 1.337723 1.347082 4.126736 4.440223 3.546437 4.967270 5.474579 4.266541 5.908852 6.126685 4.800301 2.277350 2.284213 0.000000 4.945514 4.034142 2.387842 2.382234 6.773609 6.935667 6.164281 7.569014 7.855433 6.527833 8.413998 8.542035 7.298388 1.392659 1.396783 2.662783 0.000000 5.026626 4.765825 2.423417 4.239286 7.364831 7.746296 6.295926 8.267400 8.936401 7.188148 9.386271 9.686313 6.985143 1.499172 3.785353 3.641819 2.526206 0.000000 5.981585 4.697559 4.247335 2.423014 7.026927 6.931783 6.950728 7.615550 7.436935 6.745103 8.072235 7.985810 8.341561 3.784694 1.499334 3.651966 2.529842 5.055585 0.000000 3.528032 3.903507 5.958914 5.770017 2.149276 3.413254 2.679130 1.084700 3.861118 4.688760 2.152312 3.392894 3.158688 7.207472 7.049950 5.172269 7.726917 8.243066 7.952038 0.000000 5.321179 5.025002 7.121830 6.040951 3.393132 2.146096 4.666543 3.861454 1.085036 2.715867 3.395781 2.149037 5.590019 8.148012 7.222319 6.027122 8.232575 9.417547 7.655370 4.946108 0.000000 3.006107 2.702497 4.162431 3.790448 2.936416 2.159494 3.076329 4.234377 3.184481 1.094830 4.835008 4.408199 4.198442 5.154114 4.856289 3.382868 5.486142 6.268349 5.743970 5.011116 3.366109 0.000000 4.409540 4.306936 5.918451 5.420449 3.435393 2.153525 4.018968 4.583933 2.625509 1.091211 4.821071 4.015371 4.838057 6.906753 6.482525 5.125422 7.192608 7.980398 7.188856 5.537955 2.362369 1.767003 0.000000 3.231166 3.637202 5.094791 5.297691 2.792195 2.160931 2.774886 4.134017 3.313409 1.093668 4.837184 4.505068 3.301528 6.235881 6.397664 4.578066 6.847858 7.118758 7.417348 4.857603 3.576501 1.760613 1.771757 0.000000 5.520802 5.489650 7.767490 6.891161 3.407345 3.904485 4.645617 2.151463 3.400270 5.412510 1.084028 2.156899 5.266323 8.926108 8.175156 6.705572 9.149824 10.153185 8.715303 2.479912 4.294580 5.899089 5.885110 5.901190 0.000000 6.194911 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9.839750 9.225863 2.420242 5.671259 5.762952 4.839993 5.759230 1.776555 0.000000 6.181108 4.865435 4.726858 2.715273 7.025167 7.027789 7.068833 7.417638 7.414221 7.072433 7.781288 7.777557 8.488233 4.408635 2.138555 3.984046 3.249724 5.713798 1.093841 7.697407 7.700394 6.152859 7.549063 7.803881 8.310021 8.306165 9.125633 8.968076 8.655354 3.530232 4.700831 6.217503 5.769669 6.454816 1.762283 1.776936 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3305,1.5062,-.227;-.226,.2618,-.2805;-2.4084,1.0828,-.0563;-1.9198,-1.2592,-.2475;2.5326,.4077,-.1784;2.684,-.3725,.9853;1.6142,1.5877,-.1927;3.2548,.0959,-1.336;3.5632,-1.4607,.9423;1.9239,-.0474,2.2465;4.1196,-.9959,-1.3611;4.2725,-1.7762,-.2158;2.2438,2.947,-.1714;-3.7185,.7913,.0205;-3.226,-1.539,-.1669;-1.578,.0425,-.1891;-4.1751,-.5233,-.0311;-4.6612,1.9478,.1668;-3.6214,-2.984,-.2277;3.1315,.7125,-2.2199;3.6938,-2.0656,1.8336;.8589,-.2758,2.1356;2.3043,-.6261,3.0898;2.0012,1.0149,2.4947;4.6694,-1.2325,-2.2649;4.9457,-2.6263,-.221;2.8613,3.0602,.7264;2.9101,3.0674,-1.0324;1.4884,3.7339,-.1903;-5.2306,-.7517,.033;.3635,-.5636,-.3341;-4.5502,2.6326,-.6791;-5.6986,1.6155,.218;-4.4252,2.5118,1.0741;-3.1568,-3.5354,.595;-4.7034,-3.1055,-.166;-3.2677,-3.4322,-1.1607; 0.6762881 0.2021356 0.1740468 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= 526 RedAO= T EigKep= 1.42D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.21D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.700005777715 -801.700005778 1 7.981018232947e+02 -4.565084703629e+03 1.614581964686e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830546284 LenY= 2830248714 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. PT934S 2024-10-11T19:25:24.000 -14.36743 -14.35080 -14.31052 -14.30835 -10.27906 -10.22928 -10.22893 -10.22085 -10.19098 -10.18775 -10.17951 -10.17644 -10.17493 -10.17405 -10.16771 -10.16419 -10.16287 -10.16241 -10.16084 -1.03672 -0.98115 -0.89764 -0.87740 -0.85551 -0.79293 -0.77666 -0.75863 -0.74330 -0.72276 -0.70182 -0.68792 -0.63732 -0.63301 -0.61284 -0.59468 -0.57006 -0.53571 -0.53147 -0.51517 -0.48141 -0.47728 -0.47170 -0.46117 -0.43970 -0.42714 -0.42579 -0.41964 -0.41662 -0.41294 -0.40748 -0.40473 -0.40149 -0.39242 -0.38856 -0.38581 -0.37411 -0.36854 -0.36076 -0.35246 -0.34616 -0.32189 -0.30145 -0.29099 -0.28721 -0.26145 -0.25847 -0.25241 -0.21898 -0.04225 -0.03235 -0.01747 -0.01551 0.00248 0.01342 0.01603 0.01937 0.02469 0.02843 0.03561 0.04185 0.04248 0.04647 0.05075 0.05185 0.05736 0.06136 0.06811 0.07031 0.07300 0.07717 0.07858 0.08076 0.08789 0.08869 0.09446 0.09774 0.10310 0.10672 0.11126 0.11224 0.11490 0.12075 0.12390 0.12896 0.13135 0.13613 0.13844 0.14323 0.14558 0.15021 0.15522 0.15712 0.16153 0.16332 0.16635 0.17034 0.17512 0.17940 0.17986 0.18504 0.18666 0.18822 0.19074 0.19507 0.19870 0.20075 0.20299 0.20566 0.20942 0.21568 0.21841 0.21930 0.22305 0.22686 0.22886 0.23098 0.23145 0.23397 0.23820 0.24236 0.24590 0.24783 0.25043 0.25444 0.25864 0.26344 0.26554 0.26865 0.27134 0.27521 0.27648 0.28051 0.28544 0.28670 0.29405 0.29794 0.29987 0.30318 0.30825 0.31178 0.31702 0.31999 0.32514 0.33047 0.33079 0.33708 0.34087 0.35207 0.35362 0.36007 0.36855 0.37069 0.37790 0.38686 0.39096 0.39729 0.40548 0.41211 0.41522 0.42087 0.42960 0.43680 0.44687 0.45293 0.45873 0.46595 0.47747 0.48043 0.48555 0.49010 0.49784 0.50452 0.51971 0.52455 0.54078 0.55056 0.55484 0.55702 0.56563 0.56744 0.57188 0.58038 0.58720 0.58894 0.59919 0.60249 0.60603 0.61061 0.61499 0.62046 0.63011 0.63400 0.63947 0.64156 0.65518 0.65709 0.66232 0.66891 0.67732 0.67965 0.68693 0.69836 0.70596 0.70995 0.71321 0.71618 0.72193 0.72543 0.73515 0.73730 0.74347 0.74618 0.74657 0.75581 0.76476 0.77352 0.78240 0.78369 0.79964 0.81142 0.81936 0.82974 0.83437 0.83895 0.84784 0.84998 0.85337 0.86439 0.87564 0.89465 0.89597 0.90584 0.91887 0.92677 0.93649 0.94315 0.94894 0.95666 0.96350 0.96967 0.97346 0.97925 0.98144 0.99753 0.99958 1.00998 1.01968 1.02196 1.02457 1.03393 1.04464 1.04874 1.05524 1.07554 1.08223 1.10131 1.10659 1.11269 1.12508 1.14745 1.16167 1.17837 1.21650 1.22781 1.23930 1.24321 1.24780 1.27491 1.31608 1.32458 1.34010 1.34304 1.36623 1.36918 1.37504 1.38782 1.40573 1.41494 1.42484 1.44171 1.45625 1.46158 1.46604 1.47351 1.49157 1.49963 1.50515 1.50618 1.51073 1.51696 1.53256 1.54730 1.55117 1.56225 1.56513 1.56668 1.57156 1.57507 1.58698 1.58763 1.59905 1.61363 1.61679 1.62154 1.62469 1.62941 1.64708 1.65743 1.67136 1.67476 1.69070 1.69887 1.70150 1.70831 1.73293 1.75071 1.75473 1.75655 1.76856 1.78108 1.78575 1.79766 1.80740 1.81986 1.82850 1.83283 1.83350 1.84322 1.85623 1.86536 1.88109 1.89269 1.91255 1.92397 1.92925 1.93699 1.94842 1.95317 1.96140 1.96843 1.98725 2.00434 2.01391 2.02773 2.04117 2.05309 2.05418 2.06208 2.07210 2.07958 2.10716 2.12910 2.15357 2.16602 2.18041 2.18936 2.20639 2.20927 2.22978 2.23353 2.23649 2.25278 2.26458 2.30285 2.31999 2.34034 2.35648 2.36127 2.37726 2.40037 2.40616 2.41202 2.41513 2.42093 2.45181 2.46148 2.46641 2.47466 2.48524 2.49243 2.51408 2.51744 2.52856 2.53144 2.53931 2.54518 2.55617 2.55882 2.57701 2.58441 2.59226 2.61005 2.61154 2.63985 2.64256 2.64587 2.66147 2.66612 2.68101 2.68771 2.70194 2.70977 2.71577 2.72059 2.73630 2.73933 2.75087 2.75651 2.76891 2.77921 2.79013 2.79808 2.80529 2.81932 2.83091 2.83995 2.86319 2.87024 2.87771 2.90459 2.91897 2.92847 2.94015 2.94593 2.95755 2.96424 2.97620 2.98919 3.00652 3.01353 3.02284 3.02904 3.04730 3.08270 3.10796 3.14208 3.18468 3.20747 3.21205 3.24751 3.27891 3.29810 3.34727 3.38166 3.39475 3.42179 3.44820 3.49254 3.53672 3.55014 3.58338 3.63352 3.67711 3.69153 3.77593 3.79904 3.80154 3.80384 3.81317 3.82573 3.84056 3.86263 3.87497 3.89651 3.90839 3.94484 3.96353 3.98034 4.03318 4.03670 4.04739 4.11239 4.17603 4.21024 4.25078 4.27395 4.34908 4.37723 4.43398 4.53402 4.59143 4.81445 4.85062 5.10698 5.32100 5.51758 23.61648 23.75700 23.89529 23.90465 23.92053 23.92747 23.96876 23.97830 23.99190 24.00507 24.02843 24.08674 24.09764 24.11306 24.18754 35.56781 35.60081 35.69680 35.72115 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.101127 -0.164997 -0.246083 -0.088410 0.822911 -0.254596 -0.335884 -0.094202 -0.284783 -0.703001 -0.213328 -0.091579 -0.618846 0.588294 0.449696 -0.309154 -0.587942 -0.535474 -0.525226 0.163145 0.157875 0.183862 0.166785 0.179770 0.165947 0.165335 0.181641 0.184446 0.169429 0.162837 0.371607 0.175709 0.167566 0.176274 0.176858 0.169024 0.175623 -0.00000 0.5299 -2.2289 0.7205 2.4016 -85.2278 -111.0171 -108.8958 3.8523 -2.2970 -1.2219 16.4858 -9.3036 -7.1822 3.8523 -2.2970 -1.2219 -113.4167 -9.7589 0.9004 4.1980 -27.2767 -10.5945 21.1316 -0.9756 3.8440 -5.7733 -5918.6991 -1729.8979 -605.9464 -86.0026 -85.6196 47.9728 -5.7017 -11.5892 -9.6049 -1193.6637 -1145.8438 -387.3525 5.1636 8.6018 -11.8686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-10-11T00:00:00.000 0 Wavefunction ferimzone_Z CONF8water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7000058 RMSD=4.819e-09 Dipole=0.0986993,-0.39607,-0.8521507 Quadrupole=12.3078127,-6.7245994,-5.5832133,2.4039642,2.2501472,-0.6767427 PG=C01 [X(C15H18N4)] 0 -0.784018327 0.7802999201 1.0974302503 0 0.1214428732 0.0021850747 0.4374196989 0 1.9556075033 1.0179643322 1.481964698 0 2.1969573061 -0.7320937359 -0.1426572125 0 -2.5263435956 -0.2186688434 -0.3253833681 0 -2.3227940853 0.1084315495 -1.6808345171 0 -2.0215182642 0.6767163019 0.7606159214 0 -3.2202150296 -1.3831458935 0.0230399276 0 -2.8240011596 -0.7635272311 -2.6542336767 0 -1.5876916114 1.3637992946 -2.0782143241 0 -3.7050757311 -2.2422321212 -0.960636916 0 -3.5045478705 -1.9289015217 -2.3043632067 0 -3.034655772 1.4962179879 1.5000799561 0 3.2930114776 1.0695727904 1.6078643529 0 3.5274552238 -0.6705259956 -0.0123886682 0 1.4776125433 0.1179773672 0.6153351256 0 4.125766249 0.2324197462 0.8694930321 0 3.8428091033 2.071875186 2.5777247239 0 4.341539487 -1.6088726893 -0.8518968447 0 -3.3743934749 -1.6147563483 1.071448579 0 -2.6796820215 -0.5198036584 -3.7016465815 0 -0.5190166838 1.2830174371 -1.8544725545 0 -1.6923396592 1.5536151951 -3.1476818362 0 -1.9654443828 2.2346142628 -1.5349893325 0 -4.2356133844 -3.1448900948 -0.6798235611 0 -3.8805509519 -2.5871420871 -3.0797386759 0 -3.5719801313 2.1473880973 0.8020028383 0 -3.7814690366 0.8433285521 1.9643482595 0 -2.5634530765 2.106777212 2.2717593937 0 5.201431885 0.2798827761 0.9739138677 0 -0.1873858448 -0.6637629192 -0.2645647145 0 3.4492369471 1.8799420248 3.5802568192 0 4.9322303494 2.0389675993 2.6141221204 0 3.5286778059 3.0805676719 2.2933908601 0 4.1467591458 -1.4282737505 -1.9131438709 0 5.4092070744 -1.4891341708 -0.6646765386 0 4.0592261335 -2.6443297157 -0.6406704083 Gaussian 16 11-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.784,.7803,1.0974;.1214,.0022,.4374;1.9556,1.018,1.482;2.197,-.7321,-.1427;-2.5263,-.2187,-.3254;-2.3228,.1084,-1.6808;-2.0215,.6767,.7606;-3.2202,-1.3831,.023;-2.824,-.7635,-2.6542;-1.5877,1.3638,-2.0782;-3.7051,-2.2422,-.9606;-3.5045,-1.9289,-2.3044;-3.0347,1.4962,1.5001;3.293,1.0696,1.6079;3.5275,-.6705,-.0124;1.4776,.118,.6153;4.1258,.2324,.8695;3.8428,2.0719,2.5777;4.3415,-1.6089,-.8519;-3.3744,-1.6148,1.0714;-2.6797,-.5198,-3.7016;-.519,1.283,-1.8545;-1.6923,1.5536,-3.1477;-1.9654,2.2346,-1.535;-4.2356,-3.1449,-.6798;-3.8806,-2.5871,-3.0797;-3.572,2.1474,.802;-3.7815,.8433,1.9643;-2.5635,2.1068,2.2718;5.2014,.2799,.9739;-.1874,-.6638,-.2646;3.4492,1.8799,3.5803;4.9322,2.039,2.6141;3.5287,3.0806,2.2934;4.1468,-1.4283,-1.9131;5.4092,-1.4891,-.6647;4.0592,-2.6443,-.6407; oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/unknown_mode_ #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 ferimzone_Z CONF8 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 545 A 526 A 526 828 545 68 68 1350.7265472787 37 37 37 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 -0.0319045025 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.364162 0.000000 2.776671 2.342444 0.000000 3.565300 2.276711 2.400073 0.000000 2.461307 2.764312 4.988352 4.754636 0.000000 3.246228 3.236137 5.397710 4.847744 1.409140 0.000000 1.286693 2.269742 4.056393 4.538302 1.495312 2.524756 0.000000 3.430724 3.641089 5.889222 5.458670 1.399594 2.435848 2.494779 0.000000 4.540916 4.338234 6.567078 5.614181 2.410190 1.399652 3.792028 2.776456 0.000000 3.327323 3.332199 5.034823 4.739485 2.541198 1.508057 2.952837 3.824410 2.527010 0.000000 4.680162 4.651260 6.974132 6.146837 2.426472 2.820462 3.783826 1.393104 2.414773 4.328482 0.000000 5.129644 4.939056 7.268672 6.213894 2.792515 2.436402 4.287507 2.407384 1.394149 3.816721 1.394270 0.000000 2.395837 3.649978 5.013161 5.918930 2.555687 3.542727 1.498278 3.241422 4.733830 3.862050 4.525550 5.140625 0.000000 4.119028 3.545152 1.344308 2.740741 6.265932 6.578496 5.395961 7.137900 7.677472 6.123317 8.157112 8.396618 6.342950 0.000000 4.682456 3.500827 2.748599 1.338277 6.078702 6.133181 5.762266 6.785288 6.879607 5.879697 7.461832 7.502381 7.074153 2.389169 0.000000 2.405423 1.372683 1.337723 1.347082 4.126736 4.440223 3.546437 4.967270 5.474579 4.266541 5.908852 6.126685 4.800301 2.277350 2.284213 0.000000 4.945514 4.034142 2.387842 2.382234 6.773609 6.935667 6.164281 7.569014 7.855433 6.527833 8.413998 8.542035 7.298388 1.392659 1.396783 2.662783 0.000000 5.026626 4.765825 2.423417 4.239286 7.364831 7.746296 6.295926 8.267400 8.936401 7.188148 9.386271 9.686313 6.985143 1.499172 3.785353 3.641819 2.526206 0.000000 5.981585 4.697559 4.247335 2.423014 7.026927 6.931783 6.950728 7.615550 7.436935 6.745103 8.072235 7.985810 8.341561 3.784694 1.499334 3.651966 2.529842 5.055585 0.000000 3.528032 3.903507 5.958914 5.770017 2.149276 3.413254 2.679130 1.084700 3.861118 4.688760 2.152312 3.392894 3.158688 7.207472 7.049950 5.172269 7.726917 8.243066 7.952038 0.000000 5.321179 5.025002 7.121830 6.040951 3.393132 2.146096 4.666543 3.861454 1.085036 2.715867 3.395781 2.149037 5.590019 8.148012 7.222319 6.027122 8.232575 9.417547 7.655370 4.946108 0.000000 3.006107 2.702497 4.162431 3.790448 2.936416 2.159494 3.076329 4.234377 3.184481 1.094830 4.835008 4.408199 4.198442 5.154114 4.856289 3.382868 5.486142 6.268349 5.743970 5.011116 3.366109 0.000000 4.409540 4.306936 5.918451 5.420449 3.435393 2.153525 4.018968 4.583933 2.625509 1.091211 4.821071 4.015371 4.838057 6.906753 6.482525 5.125422 7.192608 7.980398 7.188856 5.537955 2.362369 1.767003 0.000000 3.231166 3.637202 5.094791 5.297691 2.792195 2.160931 2.774886 4.134017 3.313409 1.093668 4.837184 4.505068 3.301528 6.235881 6.397664 4.578066 6.847858 7.118758 7.417348 4.857603 3.576501 1.760613 1.771757 0.000000 5.520802 5.489650 7.767490 6.891161 3.407345 3.904485 4.645617 2.151463 3.400270 5.412510 1.084028 2.156899 5.266323 8.926108 8.175156 6.705572 9.149824 10.153185 8.715303 2.479912 4.294580 5.899089 5.885110 5.901190 0.000000 6.194911 5.923763 8.238123 7.000268 3.876856 3.413159 5.371880 3.393064 2.150098 4.676558 2.154146 1.084374 6.193877 9.316930 8.243822 7.048486 9.362023 10.647236 8.574559 4.293493 2.470373 5.270609 4.683883 5.413245 2.489326 0.000000 3.119125 4.286746 5.682620 6.516474 2.821805 3.447070 2.137410 3.632519 4.580226 3.584280 4.732164 5.125446 1.095469 6.995656 7.681527 5.445341 7.932651 7.624827 8.914520 3.776953 5.309705 4.138186 4.414252 2.837269 5.535741 6.130164 0.000000 3.120934 4.274547 5.759969 6.531693 2.818874 3.994392 2.138728 3.006804 4.982974 4.628808 4.252300 5.097435 1.095235 7.087069 7.721374 5.477582 8.006016 7.746946 8.940235 2.646727 5.930899 5.041856 5.567928 4.180788 4.806639 6.100882 1.759404 0.000000 2.510972 3.873342 4.714997 6.045668 3.486291 4.435572 2.149959 4.203289 5.707183 4.519557 5.537650 6.173594 1.091010 5.984541 7.073182 4.798883 7.086976 6.413659 8.440510 3.993518 6.526409 4.678043 5.516808 3.855553 6.252037 7.239210 1.782964 1.781675 0.000000 6.007603 5.115782 3.367233 3.361204 7.852085 7.980668 7.236987 8.636780 8.869032 7.522138 9.456713 9.561376 8.342030 2.160456 2.162930 3.744546 1.081764 2.762119 2.764127 8.783163 9.198496 6.459844 8.132283 7.840898 10.174563 10.350572 8.971616 9.054885 8.081793 0.000000 2.072756 1.015699 3.235891 2.388435 2.381708 2.676205 2.492373 3.130221 3.559805 3.059606 3.917936 4.094498 3.985779 4.315508 3.723397 2.039010 4.548902 5.639574 4.663621 3.584179 4.248034 2.535299 3.936244 3.629884 4.766191 5.026337 4.527208 4.489634 4.444607 5.609247 0.000000 5.029323 4.947485 2.716020 4.717099 7.440817 8.008350 6.271147 8.233051 9.230943 7.593112 9.423175 9.873761 6.820209 2.138092 4.406598 3.972730 3.243495 1.093987 5.710693 8.066534 9.815729 6.755712 8.473928 7.457232 10.121964 10.864445 7.555641 7.481232 6.157602 3.524684 5.871807 0.000000 6.046495 5.659522 3.344325 4.770779 8.328742 8.649220 7.324332 9.213411 9.786147 8.061219 10.281567 10.541096 8.062688 2.153908 4.026575 4.429417 2.637751 1.090526 5.066453 9.204865 10.216528 7.089139 8.793115 8.051790 11.035027 11.466737 8.695811 8.819315 7.503804 2.420151 6.465451 1.777069 0.000000 5.031988 4.952809 2.717958 4.716375 7.376057 7.672534 6.239597 8.403974 8.922588 6.945175 9.552386 9.782657 6.798298 2.137659 4.403104 3.974881 3.239745 1.094068 5.704773 8.437512 9.351304 6.067931 7.693886 6.749630 10.386556 10.765228 7.315354 7.651912 6.169505 3.518943 5.862788 1.761771 1.777008 0.000000 6.184975 4.875914 4.723557 2.724154 6.965230 6.653612 7.044687 7.617293 7.041491 6.380192 7.951170 7.677642 8.472040 4.400639 2.137894 3.988539 3.240588 5.701871 1.093984 8.093844 7.115080 5.396666 6.671643 7.135740 8.644768 8.193999 8.929519 9.113283 8.662387 3.516424 4.699692 6.450448 5.756289 6.197307 0.000000 6.827254 5.603490 4.777129 3.341282 8.043766 7.960442 7.870073 8.657431 8.501209 7.687256 9.150131 9.073973 9.213974 4.023644 2.153274 4.436065 2.639061 5.064342 1.090552 8.954415 8.694419 6.651637 8.115147 8.307179 9.785925 9.661146 9.799855 9.839750 9.225863 2.420242 5.671259 5.762952 4.839993 5.759230 1.776555 0.000000 6.181108 4.865435 4.726858 2.715273 7.025167 7.027789 7.068833 7.417638 7.414221 7.072433 7.781288 7.777557 8.488233 4.408635 2.138555 3.984046 3.249724 5.713798 1.093841 7.697407 7.700394 6.152859 7.549063 7.803881 8.310021 8.306165 9.125633 8.968076 8.655354 3.530232 4.700831 6.217503 5.769669 6.454816 1.762283 1.776936 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3305,1.5062,-.227;-.226,.2618,-.2805;-2.4084,1.0828,-.0563;-1.9198,-1.2592,-.2475;2.5326,.4077,-.1784;2.684,-.3725,.9853;1.6142,1.5877,-.1927;3.2548,.0959,-1.336;3.5632,-1.4607,.9423;1.9239,-.0474,2.2465;4.1196,-.9959,-1.3611;4.2725,-1.7762,-.2158;2.2438,2.947,-.1714;-3.7185,.7913,.0205;-3.226,-1.539,-.1669;-1.578,.0425,-.1891;-4.1751,-.5233,-.0311;-4.6612,1.9478,.1668;-3.6214,-2.984,-.2277;3.1315,.7125,-2.2199;3.6938,-2.0656,1.8336;.8589,-.2758,2.1356;2.3043,-.6261,3.0898;2.0012,1.0149,2.4947;4.6694,-1.2325,-2.2649;4.9457,-2.6263,-.221;2.8613,3.0602,.7264;2.9101,3.0674,-1.0324;1.4884,3.7339,-.1903;-5.2306,-.7517,.033;.3635,-.5636,-.3341;-4.5502,2.6326,-.6791;-5.6986,1.6155,.218;-4.4252,2.5118,1.0741;-3.1568,-3.5354,.595;-4.7034,-3.1055,-.166;-3.2677,-3.4322,-1.1607; 0.6762881 0.2021356 0.1740468 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= 526 RedAO= T EigKep= 1.42D-06 NBF= 526 NBsUse= 525 1.00D-06 EigRej= 6.21D-07 NBFU= 525 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= 543 543 543 543 543 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.700005777716 -801.700005778 1 7.981018232947e+02 -4.565084703629e+03 1.614581964686e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2830546284 LenY= 2830248714 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 4.1093 301.71 0.0734 0.000 68 69 0.69672 -801.548990013 2 Singlet-A 4.4376 279.39 0.3902 0.000 68 70 0.68976 68 72 -0.11473 3 Singlet-A 4.6112 268.88 0.0061 0.000 65 69 -0.31774 66 69 0.60183 66 70 -0.12418 4 Singlet-A 4.8047 258.05 0.0011 0.000 68 71 0.69253 5 Singlet-A 4.9181 252.10 0.4757 0.000 67 70 -0.11605 68 70 0.10412 68 72 0.67392 6 Singlet-A 5.1252 241.91 0.0211 0.000 65 70 -0.16371 65 71 -0.20300 66 71 -0.10263 66 72 0.15503 67 69 0.37477 67 70 0.44095 67 71 -0.13581 68 71 -0.10316 68 72 0.10481 7 Singlet-A 5.1603 240.26 0.0128 0.000 65 70 -0.16408 65 72 -0.16549 66 69 0.14842 66 70 0.55368 66 72 0.23974 67 69 -0.10158 8 Singlet-A 5.2721 235.17 0.0006 0.000 65 69 0.20255 65 70 0.17545 65 71 0.14463 67 69 0.53556 67 70 -0.20717 67 71 0.17400 67 72 0.14417 9 Singlet-A 5.3195 233.07 0.0009 0.000 68 73 0.68976 10 Singlet-A 5.4138 229.02 0.0102 0.000 65 69 0.41253 65 70 0.26007 65 72 0.10941 66 69 0.23811 67 69 -0.20323 67 70 0.32472 67 71 0.12022 PT19028.100S 2024-10-11T20:06:12.000 -14.36743 -14.35080 -14.31052 -14.30835 -10.27906 -10.22928 -10.22893 -10.22085 -10.19098 -10.18775 -10.17951 -10.17644 -10.17493 -10.17405 -10.16771 -10.16419 -10.16287 -10.16241 -10.16084 -1.03672 -0.98115 -0.89764 -0.87740 -0.85551 -0.79293 -0.77666 -0.75863 -0.74330 -0.72276 -0.70182 -0.68792 -0.63732 -0.63301 -0.61284 -0.59468 -0.57006 -0.53571 -0.53147 -0.51517 -0.48141 -0.47728 -0.47170 -0.46117 -0.43970 -0.42714 -0.42579 -0.41964 -0.41662 -0.41294 -0.40748 -0.40473 -0.40149 -0.39242 -0.38856 -0.38581 -0.37411 -0.36854 -0.36076 -0.35246 -0.34616 -0.32189 -0.30145 -0.29099 -0.28721 -0.26145 -0.25847 -0.25241 -0.21898 -0.04225 -0.03235 -0.01747 -0.01551 0.00248 0.01342 0.01603 0.01937 0.02469 0.02843 0.03561 0.04185 0.04248 0.04647 0.05075 0.05185 0.05736 0.06136 0.06811 0.07031 0.07300 0.07717 0.07858 0.08076 0.08789 0.08869 0.09446 0.09774 0.10310 0.10672 0.11126 0.11224 0.11490 0.12075 0.12390 0.12896 0.13135 0.13613 0.13844 0.14323 0.14558 0.15021 0.15522 0.15712 0.16153 0.16332 0.16635 0.17034 0.17512 0.17940 0.17986 0.18504 0.18666 0.18822 0.19074 0.19507 0.19870 0.20075 0.20299 0.20566 0.20942 0.21568 0.21841 0.21930 0.22305 0.22686 0.22886 0.23098 0.23145 0.23397 0.23820 0.24236 0.24590 0.24783 0.25043 0.25444 0.25864 0.26344 0.26554 0.26865 0.27134 0.27521 0.27648 0.28051 0.28544 0.28670 0.29405 0.29794 0.29987 0.30318 0.30825 0.31178 0.31702 0.31999 0.32514 0.33047 0.33079 0.33708 0.34087 0.35207 0.35362 0.36007 0.36855 0.37069 0.37790 0.38686 0.39096 0.39729 0.40548 0.41211 0.41522 0.42087 0.42960 0.43680 0.44687 0.45293 0.45873 0.46595 0.47747 0.48043 0.48555 0.49010 0.49784 0.50452 0.51971 0.52455 0.54078 0.55056 0.55484 0.55702 0.56563 0.56744 0.57188 0.58038 0.58720 0.58894 0.59919 0.60249 0.60603 0.61061 0.61499 0.62046 0.63011 0.63400 0.63947 0.64156 0.65518 0.65709 0.66232 0.66891 0.67732 0.67965 0.68693 0.69836 0.70596 0.70995 0.71321 0.71618 0.72193 0.72543 0.73515 0.73730 0.74347 0.74618 0.74657 0.75581 0.76476 0.77352 0.78240 0.78369 0.79964 0.81142 0.81936 0.82974 0.83437 0.83895 0.84784 0.84998 0.85337 0.86439 0.87564 0.89465 0.89597 0.90584 0.91887 0.92677 0.93649 0.94315 0.94894 0.95666 0.96350 0.96967 0.97346 0.97925 0.98144 0.99753 0.99958 1.00998 1.01968 1.02196 1.02457 1.03393 1.04464 1.04874 1.05524 1.07554 1.08223 1.10131 1.10659 1.11269 1.12508 1.14745 1.16167 1.17837 1.21650 1.22781 1.23930 1.24321 1.24780 1.27491 1.31608 1.32458 1.34010 1.34304 1.36623 1.36918 1.37504 1.38782 1.40573 1.41494 1.42484 1.44171 1.45625 1.46158 1.46604 1.47351 1.49157 1.49963 1.50515 1.50618 1.51073 1.51696 1.53256 1.54730 1.55117 1.56225 1.56513 1.56668 1.57156 1.57507 1.58698 1.58763 1.59905 1.61363 1.61679 1.62154 1.62469 1.62941 1.64708 1.65743 1.67136 1.67476 1.69070 1.69887 1.70150 1.70831 1.73293 1.75071 1.75473 1.75655 1.76856 1.78108 1.78575 1.79766 1.80740 1.81986 1.82850 1.83283 1.83350 1.84322 1.85623 1.86536 1.88109 1.89269 1.91255 1.92397 1.92925 1.93699 1.94842 1.95317 1.96140 1.96843 1.98725 2.00434 2.01391 2.02773 2.04117 2.05309 2.05418 2.06208 2.07210 2.07958 2.10716 2.12910 2.15357 2.16602 2.18041 2.18936 2.20639 2.20927 2.22978 2.23353 2.23649 2.25278 2.26458 2.30285 2.31999 2.34034 2.35648 2.36127 2.37726 2.40037 2.40616 2.41202 2.41513 2.42093 2.45181 2.46148 2.46641 2.47466 2.48524 2.49243 2.51408 2.51744 2.52856 2.53144 2.53931 2.54518 2.55617 2.55882 2.57701 2.58441 2.59226 2.61005 2.61154 2.63985 2.64256 2.64587 2.66147 2.66612 2.68101 2.68771 2.70194 2.70977 2.71577 2.72059 2.73630 2.73933 2.75087 2.75651 2.76891 2.77921 2.79013 2.79808 2.80529 2.81932 2.83091 2.83995 2.86319 2.87024 2.87771 2.90459 2.91897 2.92847 2.94015 2.94593 2.95755 2.96424 2.97620 2.98919 3.00652 3.01353 3.02284 3.02904 3.04730 3.08270 3.10796 3.14208 3.18468 3.20747 3.21205 3.24751 3.27891 3.29810 3.34727 3.38166 3.39475 3.42179 3.44820 3.49254 3.53672 3.55014 3.58338 3.63352 3.67711 3.69153 3.77593 3.79904 3.80154 3.80384 3.81317 3.82573 3.84056 3.86263 3.87497 3.89651 3.90839 3.94484 3.96353 3.98034 4.03318 4.03670 4.04739 4.11239 4.17603 4.21024 4.25078 4.27395 4.34908 4.37723 4.43398 4.53402 4.59143 4.81445 4.85062 5.10698 5.32100 5.51758 23.61648 23.75700 23.89529 23.90465 23.92053 23.92747 23.96876 23.97830 23.99190 24.00507 24.02843 24.08674 24.09764 24.11306 24.18754 35.56781 35.60081 35.69680 35.72115 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.101127 -0.164997 -0.246083 -0.088410 0.822911 -0.254596 -0.335884 -0.094202 -0.284783 -0.703001 -0.213328 -0.091579 -0.618846 0.588294 0.449696 -0.309154 -0.587942 -0.535474 -0.525226 0.163145 0.157875 0.183862 0.166785 0.179770 0.165947 0.165335 0.181641 0.184446 0.169429 0.162837 0.371607 0.175709 0.167566 0.176274 0.176858 0.169024 0.175623 -0.00000 0.5299 -2.2289 0.7205 2.4016 -85.2278 -111.0171 -108.8958 3.8523 -2.2970 -1.2219 16.4858 -9.3036 -7.1822 3.8523 -2.2970 -1.2219 -113.4167 -9.7589 0.9004 4.1980 -27.2767 -10.5945 21.1316 -0.9756 3.8440 -5.7733 -5918.6991 -1729.8979 -605.9464 -86.0026 -85.6196 47.9728 -5.7017 -11.5892 -9.6049 -1193.6637 -1145.8438 -387.3525 5.1636 8.6018 -11.8686 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-10-11T00:00:00.000 0 Electronicspectrum ferimzone_Z CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7000058 RMSD=4.820e-09 PG=C01[X(C15H18N4)] 0 -0.784018327 0.7802999201 1.0974302503 0 0.1214428732 0.0021850747 0.4374196989 0 1.9556075033 1.0179643322 1.481964698 0 2.1969573061 -0.7320937359 -0.1426572125 0 -2.5263435956 -0.2186688434 -0.3253833681 0 -2.3227940853 0.1084315495 -1.6808345171 0 -2.0215182642 0.6767163019 0.7606159214 0 -3.2202150296 -1.3831458935 0.0230399276 0 -2.8240011596 -0.7635272311 -2.6542336767 0 -1.5876916114 1.3637992946 -2.0782143241 0 -3.7050757311 -2.2422321212 -0.960636916 0 -3.5045478705 -1.9289015217 -2.3043632067 0 -3.034655772 1.4962179879 1.5000799561 0 3.2930114776 1.0695727904 1.6078643529 0 3.5274552238 -0.6705259956 -0.0123886682 0 1.4776125433 0.1179773672 0.6153351256 0 4.125766249 0.2324197462 0.8694930321 0 3.8428091033 2.071875186 2.5777247239 0 4.341539487 -1.6088726893 -0.8518968447 0 -3.3743934749 -1.6147563483 1.071448579 0 -2.6796820215 -0.5198036584 -3.7016465815 0 -0.5190166838 1.2830174371 -1.8544725545 0 -1.6923396592 1.5536151951 -3.1476818362 0 -1.9654443828 2.2346142628 -1.5349893325 0 -4.2356133844 -3.1448900948 -0.6798235611 0 -3.8805509519 -2.5871420871 -3.0797386759 0 -3.5719801313 2.1473880973 0.8020028383 0 -3.7814690366 0.8433285521 1.9643482595 0 -2.5634530765 2.106777212 2.2717593937 0 5.201431885 0.2798827761 0.9739138677 0 -0.1873858448 -0.6637629192 -0.2645647145 0 3.4492369471 1.8799420248 3.5802568192 0 4.9322303494 2.0389675993 2.6141221204 0 3.5286778059 3.0805676719 2.2933908601 0 4.1467591458 -1.4282737505 -1.9131438709 0 5.4092070744 -1.4891341708 -0.6646765386 0 4.0592261335 -2.6443297157 -0.6406704083 Gaussian 16 11-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 105 C1[X(C15H18N4)] 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.784,.7803,1.0974;.1214,.0022,.4374;1.9556,1.018,1.482;2.197,-.7321,-.1427;-2.5263,-.2187,-.3254;-2.3228,.1084,-1.6808;-2.0215,.6767,.7606;-3.2202,-1.3831,.023;-2.824,-.7635,-2.6542;-1.5877,1.3638,-2.0782;-3.7051,-2.2422,-.9606;-3.5045,-1.9289,-2.3044;-3.0347,1.4962,1.5001;3.293,1.0696,1.6079;3.5275,-.6705,-.0124;1.4776,.118,.6153;4.1258,.2324,.8695;3.8428,2.0719,2.5777;4.3415,-1.6089,-.8519;-3.3744,-1.6148,1.0714;-2.6797,-.5198,-3.7016;-.519,1.283,-1.8545;-1.6923,1.5536,-3.1477;-1.9654,2.2346,-1.535;-4.2356,-3.1449,-.6798;-3.8806,-2.5871,-3.0797;-3.572,2.1474,.802;-3.7815,.8433,1.9643;-2.5635,2.1068,2.2718;5.2014,.2799,.9739;-.1874,-.6638,-.2646;3.4492,1.8799,3.5803;4.9322,2.039,2.6141;3.5287,3.0806,2.2934;4.1468,-1.4283,-1.9131;5.4092,-1.4891,-.6647;4.0592,-2.6443,-.6407; oldchk=/home/proyectos/herbicida/NuevosCalculos/Fungicides_unique/unknown_mode_ #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 ferimzone_Z CONF8 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 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 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 1017 A 903 A 903 1300 1017 68 68 1350.7265472787 37 37 37 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 -0.0319045025 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 1.364162 0.000000 2.776671 2.342444 0.000000 3.565300 2.276711 2.400073 0.000000 2.461307 2.764312 4.988352 4.754636 0.000000 3.246228 3.236137 5.397710 4.847744 1.409140 0.000000 1.286693 2.269742 4.056393 4.538302 1.495312 2.524756 0.000000 3.430724 3.641089 5.889222 5.458670 1.399594 2.435848 2.494779 0.000000 4.540916 4.338234 6.567078 5.614181 2.410190 1.399652 3.792028 2.776456 0.000000 3.327323 3.332199 5.034823 4.739485 2.541198 1.508057 2.952837 3.824410 2.527010 0.000000 4.680162 4.651260 6.974132 6.146837 2.426472 2.820462 3.783826 1.393104 2.414773 4.328482 0.000000 5.129644 4.939056 7.268672 6.213894 2.792515 2.436402 4.287507 2.407384 1.394149 3.816721 1.394270 0.000000 2.395837 3.649978 5.013161 5.918930 2.555687 3.542727 1.498278 3.241422 4.733830 3.862050 4.525550 5.140625 0.000000 4.119028 3.545152 1.344308 2.740741 6.265932 6.578496 5.395961 7.137900 7.677472 6.123317 8.157112 8.396618 6.342950 0.000000 4.682456 3.500827 2.748599 1.338277 6.078702 6.133181 5.762266 6.785288 6.879607 5.879697 7.461832 7.502381 7.074153 2.389169 0.000000 2.405423 1.372683 1.337723 1.347082 4.126736 4.440223 3.546437 4.967270 5.474579 4.266541 5.908852 6.126685 4.800301 2.277350 2.284213 0.000000 4.945514 4.034142 2.387842 2.382234 6.773609 6.935667 6.164281 7.569014 7.855433 6.527833 8.413998 8.542035 7.298388 1.392659 1.396783 2.662783 0.000000 5.026626 4.765825 2.423417 4.239286 7.364831 7.746296 6.295926 8.267400 8.936401 7.188148 9.386271 9.686313 6.985143 1.499172 3.785353 3.641819 2.526206 0.000000 5.981585 4.697559 4.247335 2.423014 7.026927 6.931783 6.950728 7.615550 7.436935 6.745103 8.072235 7.985810 8.341561 3.784694 1.499334 3.651966 2.529842 5.055585 0.000000 3.528032 3.903507 5.958914 5.770017 2.149276 3.413254 2.679130 1.084700 3.861118 4.688760 2.152312 3.392894 3.158688 7.207472 7.049950 5.172269 7.726917 8.243066 7.952038 0.000000 5.321179 5.025002 7.121830 6.040951 3.393132 2.146096 4.666543 3.861454 1.085036 2.715867 3.395781 2.149037 5.590019 8.148012 7.222319 6.027122 8.232575 9.417547 7.655370 4.946108 0.000000 3.006107 2.702497 4.162431 3.790448 2.936416 2.159494 3.076329 4.234377 3.184481 1.094830 4.835008 4.408199 4.198442 5.154114 4.856289 3.382868 5.486142 6.268349 5.743970 5.011116 3.366109 0.000000 4.409540 4.306936 5.918451 5.420449 3.435393 2.153525 4.018968 4.583933 2.625509 1.091211 4.821071 4.015371 4.838057 6.906753 6.482525 5.125422 7.192608 7.980398 7.188856 5.537955 2.362369 1.767003 0.000000 3.231166 3.637202 5.094791 5.297691 2.792195 2.160931 2.774886 4.134017 3.313409 1.093668 4.837184 4.505068 3.301528 6.235881 6.397664 4.578066 6.847858 7.118758 7.417348 4.857603 3.576501 1.760613 1.771757 0.000000 5.520802 5.489650 7.767490 6.891161 3.407345 3.904485 4.645617 2.151463 3.400270 5.412510 1.084028 2.156899 5.266323 8.926108 8.175156 6.705572 9.149824 10.153185 8.715303 2.479912 4.294580 5.899089 5.885110 5.901190 0.000000 6.194911 5.923763 8.238123 7.000268 3.876856 3.413159 5.371880 3.393064 2.150098 4.676558 2.154146 1.084374 6.193877 9.316930 8.243822 7.048486 9.362023 10.647236 8.574559 4.293493 2.470373 5.270609 4.683883 5.413245 2.489326 0.000000 3.119125 4.286746 5.682620 6.516474 2.821805 3.447070 2.137410 3.632519 4.580226 3.584280 4.732164 5.125446 1.095469 6.995656 7.681527 5.445341 7.932651 7.624827 8.914520 3.776953 5.309705 4.138186 4.414252 2.837269 5.535741 6.130164 0.000000 3.120934 4.274547 5.759969 6.531693 2.818874 3.994392 2.138728 3.006804 4.982974 4.628808 4.252300 5.097435 1.095235 7.087069 7.721374 5.477582 8.006016 7.746946 8.940235 2.646727 5.930899 5.041856 5.567928 4.180788 4.806639 6.100882 1.759404 0.000000 2.510972 3.873342 4.714997 6.045668 3.486291 4.435572 2.149959 4.203289 5.707183 4.519557 5.537650 6.173594 1.091010 5.984541 7.073182 4.798883 7.086976 6.413659 8.440510 3.993518 6.526409 4.678043 5.516808 3.855553 6.252037 7.239210 1.782964 1.781675 0.000000 6.007603 5.115782 3.367233 3.361204 7.852085 7.980668 7.236987 8.636780 8.869032 7.522138 9.456713 9.561376 8.342030 2.160456 2.162930 3.744546 1.081764 2.762119 2.764127 8.783163 9.198496 6.459844 8.132283 7.840898 10.174563 10.350572 8.971616 9.054885 8.081793 0.000000 2.072756 1.015699 3.235891 2.388435 2.381708 2.676205 2.492373 3.130221 3.559805 3.059606 3.917936 4.094498 3.985779 4.315508 3.723397 2.039010 4.548902 5.639574 4.663621 3.584179 4.248034 2.535299 3.936244 3.629884 4.766191 5.026337 4.527208 4.489634 4.444607 5.609247 0.000000 5.029323 4.947485 2.716020 4.717099 7.440817 8.008350 6.271147 8.233051 9.230943 7.593112 9.423175 9.873761 6.820209 2.138092 4.406598 3.972730 3.243495 1.093987 5.710693 8.066534 9.815729 6.755712 8.473928 7.457232 10.121964 10.864445 7.555641 7.481232 6.157602 3.524684 5.871807 0.000000 6.046495 5.659522 3.344325 4.770779 8.328742 8.649220 7.324332 9.213411 9.786147 8.061219 10.281567 10.541096 8.062688 2.153908 4.026575 4.429417 2.637751 1.090526 5.066453 9.204865 10.216528 7.089139 8.793115 8.051790 11.035027 11.466737 8.695811 8.819315 7.503804 2.420151 6.465451 1.777069 0.000000 5.031988 4.952809 2.717958 4.716375 7.376057 7.672534 6.239597 8.403974 8.922588 6.945175 9.552386 9.782657 6.798298 2.137659 4.403104 3.974881 3.239745 1.094068 5.704773 8.437512 9.351304 6.067931 7.693886 6.749630 10.386556 10.765228 7.315354 7.651912 6.169505 3.518943 5.862788 1.761771 1.777008 0.000000 6.184975 4.875914 4.723557 2.724154 6.965230 6.653612 7.044687 7.617293 7.041491 6.380192 7.951170 7.677642 8.472040 4.400639 2.137894 3.988539 3.240588 5.701871 1.093984 8.093844 7.115080 5.396666 6.671643 7.135740 8.644768 8.193999 8.929519 9.113283 8.662387 3.516424 4.699692 6.450448 5.756289 6.197307 0.000000 6.827254 5.603490 4.777129 3.341282 8.043766 7.960442 7.870073 8.657431 8.501209 7.687256 9.150131 9.073973 9.213974 4.023644 2.153274 4.436065 2.639061 5.064342 1.090552 8.954415 8.694419 6.651637 8.115147 8.307179 9.785925 9.661146 9.799855 9.839750 9.225863 2.420242 5.671259 5.762952 4.839993 5.759230 1.776555 0.000000 6.181108 4.865435 4.726858 2.715273 7.025167 7.027789 7.068833 7.417638 7.414221 7.072433 7.781288 7.777557 8.488233 4.408635 2.138555 3.984046 3.249724 5.713798 1.093841 7.697407 7.700394 6.152859 7.549063 7.803881 8.310021 8.306165 9.125633 8.968076 8.655354 3.530232 4.700831 6.217503 5.769669 6.454816 1.762283 1.776936 0.000000 C15H18N4 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 0 236.18729999999988 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37/rA:37nN0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.3305,1.5062,-.227;-.226,.2618,-.2805;-2.4084,1.0828,-.0563;-1.9198,-1.2592,-.2475;2.5326,.4077,-.1784;2.684,-.3725,.9853;1.6142,1.5877,-.1927;3.2548,.0959,-1.336;3.5632,-1.4607,.9423;1.9239,-.0474,2.2465;4.1196,-.9959,-1.3611;4.2725,-1.7762,-.2158;2.2438,2.947,-.1714;-3.7185,.7913,.0205;-3.226,-1.539,-.1669;-1.578,.0425,-.1891;-4.1751,-.5233,-.0311;-4.6612,1.9478,.1668;-3.6214,-2.984,-.2277;3.1315,.7125,-2.2199;3.6938,-2.0656,1.8336;.8589,-.2758,2.1356;2.3043,-.6261,3.0898;2.0012,1.0149,2.4947;4.6694,-1.2325,-2.2649;4.9457,-2.6263,-.221;2.8613,3.0602,.7264;2.9101,3.0674,-1.0324;1.4884,3.7339,-.1903;-5.2306,-.7517,.033;.3635,-.5636,-.3341;-4.5502,2.6326,-.6791;-5.6986,1.6155,.218;-4.4252,2.5118,1.0741;-3.1568,-3.5354,.595;-4.7034,-3.1055,-.166;-3.2677,-3.4322,-1.1607; 0.6762881 0.2021356 0.1740468 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= 903 RedAO= T EigKep= 1.25D-06 NBF= 903 NBsUse= 901 1.00D-06 EigRej= 8.50D-07 NBFU= 901 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= 1006 1006 1006 1006 1006 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 1 1 -801.705221769953 -801.754371081394 -0.049149311441 -801.754427084677 -0.000056003283 -801.754561697957 -0.000134613280 -801.754565774482 -0.000004076525 -801.754568015330 -0.000002240848 -801.754568099811 -0.000000084481 -801.754568114883 -0.000000015072 -801.754568116112 -0.000000001229 -801.754568116233 -0.000000000121 -801.754568116293 -0.000000000060 -801.754568116 11 7.978677442815e+02 -4.565133917257e+03 1.614810694989e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 2831155200 LenX= 2829060920 LenY= 2828025614 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. PT18995.100S 2024-10-11T20:46:31.000 -14.36588 -14.34938 -14.30869 -14.30649 -10.27611 -10.22720 -10.22687 -10.21907 -10.18977 -10.18638 -10.17807 -10.17506 -10.17357 -10.17273 -10.16556 -10.16284 -10.16141 -10.16095 -10.15950 -1.03351 -0.97759 -0.89451 -0.87521 -0.85325 -0.79083 -0.77528 -0.75694 -0.74180 -0.72147 -0.70032 -0.68685 -0.63489 -0.63123 -0.61094 -0.59340 -0.56820 -0.53340 -0.52989 -0.51297 -0.48021 -0.47610 -0.47000 -0.46023 -0.43872 -0.42639 -0.42515 -0.41920 -0.41574 -0.41191 -0.40638 -0.40428 -0.40026 -0.39176 -0.38763 -0.38515 -0.37312 -0.36810 -0.36038 -0.35158 -0.34508 -0.32083 -0.30060 -0.29017 -0.28640 -0.26099 -0.25768 -0.25212 -0.21823 -0.04183 -0.03207 -0.01782 -0.01518 0.00141 0.01201 0.01624 0.01873 0.02391 0.02745 0.03413 0.04041 0.04090 0.04513 0.04923 0.05053 0.05555 0.06036 0.06642 0.06901 0.07179 0.07556 0.07693 0.07962 0.08646 0.08680 0.09332 0.09641 0.10183 0.10619 0.10920 0.11182 0.11317 0.11992 0.12207 0.12666 0.12967 0.13475 0.13695 0.14133 0.14327 0.14772 0.15279 0.15448 0.15806 0.16180 0.16378 0.16841 0.17038 0.17521 0.17737 0.18257 0.18300 0.18593 0.18815 0.19035 0.19425 0.19736 0.19901 0.20009 0.20305 0.20916 0.21168 0.21415 0.21731 0.22083 0.22179 0.22376 0.22517 0.22788 0.23147 0.23455 0.23977 0.24087 0.24336 0.24861 0.25100 0.25455 0.25562 0.25988 0.26237 0.26559 0.26724 0.27197 0.27371 0.28116 0.28680 0.28824 0.28994 0.29396 0.29661 0.29955 0.30379 0.30810 0.31049 0.31501 0.31878 0.32651 0.32805 0.33479 0.33643 0.33831 0.34042 0.34631 0.34721 0.34777 0.35247 0.35845 0.35970 0.36338 0.37043 0.37374 0.37642 0.38159 0.38254 0.38750 0.39547 0.39827 0.40387 0.40511 0.41387 0.41891 0.43101 0.43278 0.43731 0.44176 0.44293 0.44669 0.45571 0.45832 0.46381 0.46884 0.47819 0.47920 0.48078 0.48664 0.49220 0.50444 0.50686 0.50793 0.51130 0.51787 0.52123 0.53051 0.53590 0.53989 0.54067 0.54542 0.55465 0.55785 0.56457 0.56595 0.57192 0.57442 0.57719 0.58021 0.58547 0.58750 0.58836 0.59566 0.59971 0.60269 0.60552 0.60811 0.60893 0.61431 0.62064 0.62397 0.62426 0.63189 0.63625 0.64148 0.64492 0.64709 0.64913 0.65483 0.65789 0.66194 0.66346 0.67105 0.67469 0.67936 0.68268 0.68486 0.68914 0.69627 0.69999 0.70308 0.70715 0.71081 0.71674 0.72279 0.73000 0.73308 0.73712 0.73780 0.74404 0.74554 0.74818 0.75485 0.75750 0.76072 0.76566 0.76907 0.77178 0.77536 0.78203 0.78842 0.79391 0.79515 0.80578 0.80755 0.81151 0.81770 0.81925 0.82868 0.83518 0.84385 0.84999 0.85415 0.86481 0.86724 0.87720 0.88607 0.88905 0.89311 0.89734 0.90762 0.90932 0.91887 0.92772 0.93213 0.93673 0.94682 0.94828 0.95830 0.96028 0.96317 0.96823 0.98020 0.98490 0.98783 0.99738 0.99856 1.00471 1.00929 1.02112 1.02800 1.03675 1.03814 1.04075 1.04470 1.04847 1.05525 1.06068 1.07126 1.07992 1.08471 1.08778 1.09533 1.10171 1.11082 1.11492 1.11888 1.13073 1.13363 1.13619 1.14327 1.14850 1.15589 1.15956 1.16673 1.17343 1.17874 1.17953 1.18318 1.18600 1.19314 1.19680 1.20212 1.20914 1.21295 1.21684 1.22701 1.23256 1.24025 1.24567 1.25082 1.25275 1.25725 1.26223 1.26472 1.27055 1.27719 1.27794 1.28996 1.29499 1.30322 1.30535 1.31271 1.31349 1.32258 1.33120 1.33419 1.33509 1.34041 1.34962 1.36277 1.36747 1.36836 1.37775 1.38463 1.38904 1.39913 1.40579 1.41082 1.41839 1.41860 1.42502 1.42824 1.43675 1.44046 1.44426 1.44685 1.45516 1.45710 1.46412 1.48450 1.48770 1.49176 1.49827 1.50331 1.51174 1.52420 1.52941 1.53981 1.54146 1.54850 1.55118 1.55494 1.56221 1.56310 1.57398 1.58095 1.58970 1.59142 1.59880 1.60725 1.62054 1.62401 1.63935 1.65010 1.65837 1.66558 1.67790 1.69379 1.70235 1.70938 1.71762 1.72071 1.73279 1.73829 1.75051 1.75311 1.76272 1.77269 1.78692 1.80895 1.82202 1.82741 1.83087 1.84539 1.85867 1.86083 1.87258 1.88844 1.89508 1.89830 1.90527 1.90946 1.92004 1.93526 1.94082 1.95639 1.96039 1.96757 1.97217 1.98992 1.99567 2.00937 2.01938 2.02733 2.04725 2.05103 2.06289 2.06711 2.07080 2.07479 2.07809 2.08134 2.09652 2.10174 2.10751 2.11267 2.12855 2.13592 2.15663 2.16289 2.17481 2.18389 2.18807 2.20760 2.22129 2.24263 2.25300 2.26794 2.28353 2.29004 2.29723 2.31747 2.35015 2.35913 2.36947 2.38742 2.39932 2.40382 2.41772 2.43404 2.44470 2.45854 2.47784 2.48314 2.50485 2.51937 2.52419 2.54049 2.54477 2.56789 2.58144 2.59422 2.61870 2.62272 2.63186 2.64531 2.66370 2.67114 2.69618 2.70426 2.71364 2.71440 2.72468 2.76857 2.77188 2.78099 2.78999 2.79474 2.80153 2.80283 2.81320 2.81942 2.82878 2.83226 2.83699 2.84248 2.84868 2.85573 2.86591 2.86685 2.87392 2.87792 2.88987 2.89523 2.90030 2.91231 2.91309 2.92249 2.92680 2.92907 2.93654 2.94186 2.94507 2.96226 2.97775 2.98384 2.99040 2.99854 3.00105 3.00712 3.01718 3.02820 3.03745 3.05503 3.06339 3.06921 3.07915 3.09292 3.09968 3.10383 3.13423 3.14746 3.16201 3.17628 3.18331 3.18614 3.19174 3.20025 3.20533 3.20791 3.22506 3.23390 3.24452 3.24865 3.25477 3.25686 3.26645 3.27219 3.27845 3.29174 3.30025 3.30320 3.31217 3.31820 3.32438 3.33109 3.33406 3.34151 3.34996 3.35471 3.36938 3.38038 3.39090 3.39897 3.40097 3.41633 3.42463 3.43428 3.45571 3.45928 3.46330 3.47366 3.47594 3.48145 3.48850 3.49683 3.51360 3.51940 3.54081 3.54377 3.55253 3.55817 3.57917 3.58458 3.59293 3.59849 3.62171 3.63056 3.64370 3.66381 3.66537 3.67604 3.68402 3.69745 3.70321 3.71157 3.72232 3.72698 3.76007 3.77034 3.78086 3.78990 3.80345 3.81282 3.82370 3.84371 3.84954 3.86832 3.88661 3.89513 3.89680 3.89918 3.92249 3.95367 3.96219 3.97631 3.98632 3.99264 4.01544 4.03105 4.04377 4.05092 4.07178 4.08541 4.09714 4.11372 4.12043 4.12512 4.14209 4.15806 4.16476 4.17193 4.18563 4.20432 4.21415 4.23756 4.24995 4.25379 4.25811 4.26585 4.28047 4.28434 4.28849 4.29626 4.30140 4.30588 4.30988 4.31295 4.32462 4.32789 4.33320 4.34329 4.34849 4.35270 4.35716 4.36676 4.37246 4.37939 4.38381 4.38622 4.39216 4.39790 4.40710 4.42226 4.43413 4.43785 4.45099 4.45334 4.46230 4.46663 4.47823 4.48158 4.48883 4.51198 4.51575 4.52110 4.53183 4.53931 4.54597 4.54755 4.56346 4.59826 4.60430 4.61230 4.61681 4.63227 4.63715 4.64329 4.65611 4.66873 4.69138 4.71611 4.72029 4.74413 4.75285 4.77908 4.78193 4.79382 4.80698 4.82099 4.83327 4.84284 4.88288 4.90388 4.92037 4.92216 4.99275 5.00057 5.01364 5.02761 5.05108 5.07705 5.13240 5.21724 5.23438 5.26469 5.29820 5.33271 5.35346 5.38279 5.40852 5.44417 5.47034 5.59238 5.65366 5.71514 5.76023 5.76781 5.77599 5.78068 5.78683 5.80424 5.81619 5.83379 5.84163 5.85192 5.88315 5.92286 5.94509 5.95642 5.97956 6.03452 6.05557 6.13730 6.20004 6.25306 6.28441 6.55209 6.60274 6.75515 7.02075 7.10026 7.12511 7.12687 7.15386 7.16425 7.19720 7.20780 7.22021 7.22381 7.24588 7.29516 7.31056 7.31726 7.32614 7.33333 7.35173 7.35691 7.36390 7.37210 7.38562 7.39943 7.42413 7.42683 7.43639 7.44522 7.44675 7.45140 7.47037 7.49171 7.51407 7.53202 7.54383 7.55572 7.58684 7.61485 7.63937 7.66041 7.67122 7.69034 7.69457 7.78028 7.79769 7.83956 7.85341 7.87524 7.90160 7.92154 7.94318 7.95381 7.96967 7.98893 7.99449 8.05768 8.06335 8.07318 8.08940 8.10157 8.10384 8.13611 8.21620 8.23144 8.28965 8.31062 8.32039 8.33244 8.35917 8.37562 8.45769 8.47553 8.49385 8.51557 8.60432 8.62700 8.82808 9.38981 10.17114 10.38577 10.41258 10.43223 10.43786 10.51521 10.54323 10.58357 10.68395 10.72554 10.76978 10.87124 10.92689 11.03679 11.10180 11.24557 11.34337 11.53003 11.69953 11.86930 24.03213 24.37457 24.42150 24.43824 24.44737 24.61530 24.95348 24.97171 25.09845 25.18734 25.19572 25.35296 25.39830 25.57402 25.77337 36.13482 36.29492 36.32613 36.37108 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 N N N N C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.869549 -0.292640 -1.136381 -1.029294 0.508417 0.815026 0.629477 -0.431485 -0.578119 -0.721407 -0.357542 -0.309542 -0.591490 0.673951 0.631888 1.255555 -0.700717 -0.258056 -0.306389 0.152801 0.143321 0.200151 0.150820 0.185673 0.157129 0.155393 0.183006 0.177806 0.151995 0.139150 0.306360 0.167426 0.146758 0.168443 0.168501 0.146217 0.167346 -0.00000 0.5884 -2.1515 0.7138 2.3419 -85.5006 -110.7807 -108.7950 3.9387 -2.1823 -1.1919 16.1915 -9.0886 -7.1029 3.9387 -2.1823 -1.1919 -111.3325 -9.2962 0.7192 3.9280 -26.1710 -10.0345 20.3611 -0.8472 3.7267 -5.6708 -5922.2940 -1730.3593 -607.2035 -81.3484 -82.0466 48.4757 -5.6945 -10.9743 -9.3869 -1196.1764 -1145.1494 -387.2082 4.9346 8.3852 -11.0547 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON06 APULGAR 2024-10-11T00:00:00.000 0 Single Point ferimzone_Z CONF8 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-801.7545681 RMSD=4.310e-09 Dipole=0.0672977,-0.3812773,-0.8360804 Quadrupole=12.1487502,-6.6359532,-5.512797,2.2443403,2.1743388,-0.6694896 PG=C01 [X(C15H18N4)] 0 -0.784018327 0.7802999201 1.0974302503 0 0.1214428732 0.0021850747 0.4374196989 0 1.9556075033 1.0179643322 1.481964698 0 2.1969573061 -0.7320937359 -0.1426572125 0 -2.5263435956 -0.2186688434 -0.3253833681 0 -2.3227940853 0.1084315495 -1.6808345171 0 -2.0215182642 0.6767163019 0.7606159214 0 -3.2202150296 -1.3831458935 0.0230399276 0 -2.8240011596 -0.7635272311 -2.6542336767 0 -1.5876916114 1.3637992946 -2.0782143241 0 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2.2933908601 0 4.1467591458 -1.4282737505 -1.9131438709 0 5.4092070744 -1.4891341708 -0.6646765386 0 4.0592261335 -2.6443297157 -0.6406704083