Gaussian 16 GINC-BELVIS26 APULGAR Optimization desmedipham CONF28 water EM64L-G16RevC.01 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 38 38 79 79 580 (5D, 7F) 6-311+G(d,p) 108 108 C1[X(C16H16N2O4)] C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 284.1821999999998 0 1 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0744,1.7469,-.5476;-4.7449,-1.3662,-.0696;1.4238,.2742,1.1276;-2.608,-1.4066,-.767;-3.5374,.4519,.1978;2.9411,.582,-.5622;-2.4762,1.3553,.2217;-.2028,2.026,-.0918;-1.1812,1.0492,-.1877;-2.7557,2.6385,.7014;-.4588,3.2965,.3833;-1.7587,3.5922,.7734;3.9522,-.3382,-.2616;3.8675,-1.3034,.7408;5.1003,-.2773,-1.0536;1.7917,.8022,.1066;-3.5438,-.8266,-.2583;4.9231,-2.1855,.9317;6.1428,-1.1647,-.8522;6.0626,-2.1283,.1445;-4.9323,-2.7241,-.5016;-6.3289,-3.1378,-.1163;-.9296,.0774,-.5802;-3.7615,2.8877,1.0163;.3274,4.0368,.4406;-1.9955,4.5803,1.1436;-4.4097,.7959,.5729;3.0951,1.1464,-1.3857;2.9966,-1.3859,1.3698;5.1749,.4692,-1.8355;4.8411,-2.9313,1.7114;7.0212,-1.0995,-1.4803;6.8757,-2.8234,.3032;-4.1932,-3.3692,-.0239;-4.7923,-2.7873,-1.5822;-6.4942,-4.1646,-.4414;-7.0835,-2.5125,-.593;-6.4759,-3.1029,.9632; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4134042/Gau-1599.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4134042/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/desme #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization desmedipham CONF28 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.3846 1.3546 1.3302 1.4372 1.207 1.2128 1.3938 1.3575 1.01 1.3998 1.348 1.0102 1.3923 1.3982 1.3859 1.3803 1.0778 1.3815 1.083 1.389 1.0814 1.0814 1.3941 1.3961 1.3888 1.0775 1.3838 1.0836 1.3862 1.0821 1.3886 1.0818 1.0815 1.5067 1.0911 1.0915 1.0896 1.0899 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 118.0344 117.2786 128.3027 115.4992 116.1974 128.0858 115.6091 116.3047 124.0956 116.6526 119.2498 119.1015 118.0273 122.7992 118.7689 121.4953 119.7345 120.4752 119.7724 119.7523 117.7835 120.8991 121.3154 120.9166 119.3758 119.707 124.446 116.3278 119.2138 119.4968 121.4553 119.0467 120.5944 119.7369 119.6684 123.5251 109.0177 127.456 124.2092 109.7946 125.996 121.3702 118.6351 119.9942 120.3962 119.2407 120.3631 118.9283 120.5453 120.5263 107.663 109.798 109.612 110.7015 110.8662 108.1963 108.8491 111.8591 111.6824 107.7661 107.7743 108.752 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 38 -66.0599 116.9388 -6.4859 173.8985 -0.0308 179.7964 176.8115 56.2194 -62.5052 -2.9773 177.5454 176.6987 -2.7785 178.2202 -1.9564 -1.4539 178.3694 6.9527 -174.3388 -172.7882 5.9203 -177.8901 2.5136 1.8493 -177.747 -178.7253 1.6739 0.7392 -178.8616 179.2827 -0.8802 -0.2211 179.616 -177.3843 2.2237 -0.5335 179.0745 176.6747 -2.8223 -0.2081 -179.7051 -0.5398 179.7598 179.623 -0.0774 0.7456 -179.555 -179.7597 -0.0602 178.5871 -1.0162 -0.0867 -179.69 -178.6033 1.191 0.1765 179.9708 -0.0425 -179.7887 179.5705 -0.1757 -0.1374 179.8464 -179.9318 0.052 0.0828 -179.8565 179.8256 -0.1137 0.0073 179.9466 -179.9763 -0.037 179.6288 60.6588 -61.4989 -60.3492 -179.3193 58.5231 59.7373 -59.2327 178.6096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 602 A 580 A 920 602 1651.9304388501 38 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= 580 RedAO= T EigKep= 1.52D-06 NBF= 580 NBsUse= 579 1.00D-06 EigRej= 9.12D-07 NBFU= 579 Berny optimization. local minimum Step number 31 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.00115 0.00276 0.00399 0.00643 0.00734 0.01626 0.02047 0.02073 0.02084 0.02164 0.02186 0.02195 0.02212 0.02224 0.02233 0.02242 0.02251 0.02256 0.02259 0.02272 0.02275 0.02279 0.02280 0.02300 0.02320 0.02394 0.02471 0.02767 0.05439 0.05541 0.05680 0.05965 0.07530 0.07877 0.11313 0.13548 0.14510 0.15748 0.15882 0.15981 0.15993 0.15999 0.16000 0.16002 0.16003 0.16015 0.16026 0.16041 0.16067 0.16311 0.20305 0.21627 0.21997 0.22004 0.22189 0.22636 0.22927 0.23247 0.23672 0.23933 0.24457 0.25078 0.25248 0.25421 0.26005 0.28257 0.31450 0.33746 0.34645 0.34723 0.34820 0.34844 0.35029 0.35522 0.35590 0.35673 0.35753 0.35782 0.35821 0.35829 0.35877 0.36258 0.38387 0.40568 0.41165 0.42948 0.43322 0.43609 0.44451 0.45950 0.46071 0.46621 0.47005 0.47174 0.47640 0.47722 0.48000 0.48379 0.48869 0.50222 0.52379 0.55442 0.57680 0.57896 0.62479 0.96668 0.99691 -8.67754075e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.65516 2.60071 2.55179 2.75743 2.30056 2.31081 2.65825 2.57615 1.91334 2.66979 2.55769 1.91391 2.64311 2.65430 2.62438 2.61770 2.03749 2.62474 2.04957 2.63806 2.04546 2.04749 2.64536 2.65043 2.63670 2.03871 2.62768 2.05021 2.63336 2.04892 2.63820 2.04860 2.04781 2.85554 2.06279 2.06291 2.06557 2.06494 2.06494 2.04667 2.03311 2.24401 2.02275 2.01468 2.24136 2.02544 2.01458 2.15651 2.04150 2.08510 2.06688 2.06583 2.14912 2.06785 2.12696 2.08838 2.10119 2.08499 2.09700 2.05518 2.09875 2.12926 2.10787 2.08519 2.09012 2.16008 2.03558 2.08743 2.08466 2.10293 2.09559 2.09915 2.08638 2.09766 2.15396 1.89973 2.22948 2.16397 1.91396 2.20526 2.11421 2.07406 2.09491 2.10139 2.08237 2.09942 2.07951 2.10227 2.10141 1.87015 1.89194 1.89183 1.95300 1.95337 1.90148 1.90383 1.93771 1.93739 1.89125 1.89128 1.90123 -1.35938 1.83645 -0.05548 3.09219 0.00488 -3.13698 3.13388 1.02321 -1.03827 0.14357 -3.01150 -3.06505 0.06307 3.11401 -0.02786 0.03918 -3.10269 0.16945 -2.98728 -3.04027 0.08618 3.10498 -0.03020 0.03116 -3.10402 3.13921 -0.00407 0.01141 -3.13188 -3.13454 0.00702 -0.00584 3.13572 -3.09237 0.05088 -0.00778 3.13547 3.08289 -0.05714 -0.00174 3.14142 -0.00389 3.14159 3.13773 0.00002 0.00761 -3.13788 -3.13558 0.00211 3.13176 -0.00624 0.00573 -3.13227 -3.13033 0.01197 -0.00321 3.13909 -0.00345 3.14139 3.13456 -0.00378 -0.00170 -3.14108 3.13919 -0.00020 -0.00141 -3.14098 3.13690 -0.00267 0.00399 -3.13963 -3.13983 -0.00026 3.14122 1.05830 -1.05921 -1.07041 3.12986 1.01235 1.06959 -1.01333 -3.13084 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 -0.00001 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 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-0.00003 -0.00008 -0.00008 -0.00008 -0.00008 -0.00008 -0.00014 -0.00014 -0.00005 -0.00007 0.00001 -0.00001 0.00005 0.00004 -0.00007 -0.00008 -0.00009 -0.00010 0.00002 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -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 -0.00001 -0.00000 0.00000 0.00001 0.00001 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 -0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 2.65517 2.60069 2.55179 2.75743 2.30056 2.31081 2.65825 2.57615 1.91334 2.66980 2.55769 1.91391 2.64311 2.65430 2.62437 2.61770 2.03749 2.62474 2.04957 2.63806 2.04546 2.04749 2.64536 2.65043 2.63670 2.03871 2.62768 2.05021 2.63336 2.04892 2.63820 2.04860 2.04781 2.85554 2.06279 2.06291 2.06557 2.06494 2.06494 2.04668 2.03311 2.24400 2.02275 2.01468 2.24136 2.02543 2.01458 2.15650 2.04150 2.08511 2.06689 2.06582 2.14912 2.06784 2.12695 2.08839 2.10118 2.08499 2.09701 2.05518 2.09875 2.12925 2.10787 2.08520 2.09012 2.16008 2.03558 2.08743 2.08466 2.10292 2.09560 2.09915 2.08638 2.09766 2.15396 1.89974 2.22947 2.16397 1.91397 2.20525 2.11421 2.07406 2.09491 2.10139 2.08238 2.09942 2.07951 2.10227 2.10140 1.87015 1.89194 1.89182 1.95301 1.95337 1.90148 1.90383 1.93771 1.93739 1.89125 1.89129 1.90123 -1.35932 1.83652 -0.05561 3.09205 0.00487 -3.13701 3.13380 1.02312 -1.03835 0.14349 -3.01157 -3.06519 0.06293 3.11396 -0.02793 0.03919 -3.10270 0.16949 -2.98724 -3.04034 0.08611 3.10489 -0.03030 0.03118 -3.10401 3.13922 -0.00408 0.01141 -3.13188 -3.13455 0.00702 -0.00585 3.13572 -3.09237 0.05088 -0.00778 3.13547 3.08289 -0.05713 -0.00174 3.14143 -0.00389 3.14159 3.13773 0.00002 0.00761 -3.13788 -3.13559 0.00211 3.13175 -0.00624 0.00573 -3.13227 -3.13032 0.01198 -0.00321 3.13909 -0.00345 3.14139 3.13456 -0.00378 -0.00169 -3.14108 3.13919 -0.00020 -0.00141 -3.14097 3.13690 -0.00267 0.00399 -3.13963 -3.13983 -0.00026 3.14119 1.05827 -1.05924 -1.07044 3.12984 1.01233 1.06957 -1.01334 -3.13086 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000587 0.000143 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.541689e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.4051 1.3762 1.3503 1.4592 1.2174 1.2228 1.4067 1.3632 1.0125 1.4128 1.3535 1.0128 1.3987 1.4046 1.3888 1.3852 1.0782 1.389 1.0846 1.396 1.0824 1.0835 1.3999 1.4025 1.3953 1.0788 1.3905 1.0849 1.3935 1.0842 1.3961 1.0841 1.0837 1.5111 1.0916 1.0916 1.0931 1.0927 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 117.2654 116.4887 128.5722 115.8951 115.4325 128.4204 116.0489 115.427 123.5588 116.9691 119.4677 118.4235 118.3633 123.1353 118.4789 121.8656 119.6555 120.3892 119.4614 120.1494 117.7532 120.2494 121.9973 120.7721 119.4727 119.7549 123.7632 116.6301 119.6011 119.4422 120.4888 120.0687 120.2723 119.5407 120.1869 123.4126 108.8465 127.7399 123.9862 109.6619 126.3519 121.1354 118.8346 120.0297 120.4009 119.3111 120.2878 119.1471 120.4511 120.4017 107.1519 108.4002 108.3936 111.8988 111.9197 108.9466 109.0815 111.0225 111.0043 108.3609 108.3626 108.9324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 -77.8869 105.2208 -3.1785 177.1692 0.2798 -179.7356 179.5579 58.6255 -59.4883 8.2257 -172.546 -175.6147 3.6135 178.4194 -1.5965 2.2449 -177.771 9.7086 -171.1586 -174.1949 4.938 177.9025 -1.7305 1.7856 -177.8474 179.8635 -0.2334 0.6536 -179.4434 -179.5959 0.4024 -0.3346 179.6638 -177.1797 2.9151 -0.4456 179.6492 176.6363 -3.2737 -0.0997 179.9903 -0.2229 179.9996 179.7787 0.0012 0.4358 -179.7873 -179.6558 0.1211 179.4368 -0.3575 0.3283 -179.466 -179.3546 0.6858 -0.1837 179.8567 -0.198 179.9882 179.5972 -0.2167 -0.0971 -179.9708 179.8622 -0.0115 -0.0807 -179.9646 179.731 -0.1529 0.2286 -179.8874 -179.899 -0.015 179.9784 60.6362 -60.6883 -61.33 179.3278 58.0033 61.2828 -58.0594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0317384871 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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5.504332 11.115745 10.633448 12.894496 12.414618 14.398211 14.202122 2.503415 2.503453 0.000000 9.172957 2.652248 9.376955 4.599583 4.704074 10.599976 6.093681 8.249774 6.890673 6.912626 8.892448 8.275240 11.522385 11.535084 12.631886 9.629718 3.935019 12.653515 13.651201 13.670811 2.159189 1.092720 6.635869 6.628854 9.971280 8.982833 4.437585 10.835742 10.802721 12.786058 12.816627 14.528754 14.560349 3.077209 2.512351 1.772367 0.000000 9.211975 2.652403 8.998173 4.594541 4.699005 10.518402 6.078075 8.253622 6.908614 6.858253 8.864220 8.221175 11.326054 11.134904 12.537006 9.468650 3.930838 12.190632 13.472414 13.321368 2.158960 1.092718 6.689424 6.547769 9.939978 8.908786 4.419624 10.911962 10.294483 12.831723 12.215376 14.419052 14.165126 2.511388 3.077285 1.772384 1.778450 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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0.4589521 0.1074903 0.0911324 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= 581 581 581 581 581 MxSgAt= 38 MxSgA2= 38. 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= 580 RedAO= T EigKep= 1.15D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 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= 581 581 581 581 581 MxSgAt= 38 MxSgA2= 38. 1 -1.06717736e+00 7.53862652e-01 -7.54355055e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.003989062 0.007594385 -0.011222448 -0.012649308 0.000880024 0.004607056 -0.004514538 -0.008558274 0.015937419 0.013146752 -0.009206456 -0.007325841 -0.002985403 0.001212154 0.001065241 0.001037157 0.001244701 -0.002549296 0.002151642 0.002676016 0.000664413 -0.008006921 0.002368086 0.002584741 0.001459404 -0.004323248 -0.003147915 -0.004247182 0.002815173 0.001687688 0.003117930 0.004032808 0.000126885 -0.001305600 0.004461502 0.002099115 0.002232997 -0.001338086 0.000340045 -0.003867719 -0.001510703 0.003862321 0.002157510 0.003017079 -0.004292814 0.006039188 -0.000540898 -0.005633551 -0.000162492 0.007778891 0.002326908 -0.000227552 -0.003623391 0.003811035 0.003934998 0.000576921 -0.003112010 0.003872368 -0.003285192 0.000886664 -0.002088145 -0.010751061 -0.003243306 -0.003081089 -0.001559765 0.000579943 0.000475178 0.000044564 0.000564782 -0.001379307 -0.000646909 0.000170566 0.001524594 -0.000419421 -0.000358933 -0.000260805 0.001475231 0.000577949 -0.002434456 -0.000590037 0.000673737 -0.001188164 0.001735171 -0.001517028 -0.001474028 0.001368975 -0.000402010 -0.000614263 0.001009192 -0.000621119 -0.000034704 -0.001111611 0.001192659 0.001389958 0.000054113 -0.000911276 0.001208511 -0.000992498 0.000257938 0.001829978 0.001505205 0.001024350 0.001146615 0.002064486 -0.000874023 -0.000207836 -0.002454663 -0.000837251 -0.000548227 0.002083792 -0.001052311 0.000563895 0.000913745 0.002059678 0.015937419 0.003924571 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1030.13220775745 -1030.13220819838 -0.000000440927 -1030.13220820034 -0.000000001964 -1030.13220820266 -0.000000002322 -1030.13220820273 -0.000000000065 -1030.13220820303 -0.000000000301 -1030.13220820286 0.000000000167 -1030.13220820290 -0.000000000037 -1030.13220820 8 1.025896338055e+03 -5.676514743962e+03 1.984919890930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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) PT161326S 2022-09-10T15:11:01.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.057610 -0.116074 -0.380380 -0.447486 -0.413320 -0.289953 0.353333 -0.033664 0.119832 -0.846995 0.174550 -0.192787 0.189262 0.574165 -0.686634 0.070861 0.283597 -0.451240 -0.281192 -0.146964 -0.001707 -0.505174 0.188518 0.161875 0.162721 0.170895 0.374079 0.368745 0.166568 0.159454 0.164849 0.165435 0.161515 0.180719 0.181894 0.167594 0.154911 0.155814 -0.00000 -19.18431 -19.17250 -19.12226 -19.11712 -14.36657 -14.36390 -10.34610 -10.33983 -10.24696 -10.23847 -10.23241 -10.22598 -10.18565 -10.18255 -10.18189 -10.17975 -10.17949 -10.17909 -10.17863 -10.17677 -10.17325 -10.15985 -1.13134 -1.12223 -1.04354 -1.03132 -0.96541 -0.96167 -0.86782 -0.85674 -0.78597 -0.77350 -0.75589 -0.75505 -0.74652 -0.67817 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0.23652 0.23737 0.24201 0.24700 0.24897 0.25323 0.25449 0.25625 0.26049 0.26311 0.26437 0.27012 0.27440 0.27527 0.27822 0.28215 0.28298 0.28745 0.28849 0.29344 0.29610 0.30237 0.30300 0.31045 0.31362 0.31549 0.31685 0.32184 0.32526 0.32618 0.33374 0.33567 0.34050 0.34408 0.35434 0.35694 0.36352 0.36678 0.37141 0.37663 0.37691 0.38918 0.39507 0.40007 0.41305 0.41800 0.41906 0.42663 0.43218 0.43647 0.45871 0.46588 0.47518 0.47570 0.48126 0.49141 0.49985 0.50607 0.51613 0.52253 0.53271 0.53462 0.53493 0.54106 0.54524 0.54847 0.55575 0.55996 0.56366 0.57315 0.57534 0.58679 0.58909 0.59229 0.59764 0.60457 0.60804 0.61494 0.61803 0.62849 0.63011 0.63579 0.64286 0.64947 0.65837 0.66157 0.66441 0.66902 0.67731 0.68090 0.68699 0.69011 0.70090 0.70359 0.70691 0.70971 0.71306 0.71575 0.72175 0.73041 0.73464 0.73668 0.74221 0.74546 0.75167 0.76053 0.76241 0.78641 0.79220 0.80161 0.82249 0.82896 0.83089 0.83573 0.84412 0.85462 0.86049 0.86297 0.86440 0.87537 0.88233 0.88803 0.88974 0.89240 0.90728 0.91289 0.91712 0.92984 0.93140 0.94094 0.96360 0.96843 0.97615 0.98642 0.99520 1.00090 1.00913 1.01315 1.02188 1.02720 1.03406 1.03705 1.05319 1.05751 1.07701 1.08069 1.09204 1.09988 1.10576 1.10920 1.11339 1.12539 1.13113 1.13285 1.14521 1.14827 1.15469 1.15946 1.18107 1.19211 1.20289 1.21267 1.22676 1.23874 1.24647 1.25679 1.26055 1.26572 1.27875 1.31753 1.32922 1.34382 1.36195 1.36722 1.37556 1.40578 1.41942 1.43201 1.46213 1.46341 1.48470 1.49052 1.50493 1.50709 1.51721 1.52085 1.53095 1.53521 1.55228 1.55632 1.56002 1.56295 1.56588 1.56678 1.56945 1.57067 1.57277 1.59371 1.59777 1.61571 1.62526 1.64952 1.65509 1.66073 1.66136 1.66169 1.66956 1.67688 1.67909 1.68272 1.71846 1.73710 1.74108 1.74588 1.76046 1.76474 1.77195 1.77581 1.78295 1.78695 1.79625 1.81520 1.82028 1.84682 1.85062 1.85457 1.87411 1.87686 1.89917 1.90059 1.90386 1.91255 1.91905 1.92615 1.93047 1.94052 1.94929 1.95614 1.96134 1.96852 1.98371 1.99131 1.99935 2.00357 2.01522 2.02334 2.03069 2.04469 2.05166 2.05712 2.08038 2.08249 2.09150 2.10924 2.15151 2.15708 2.18302 2.19174 2.21480 2.22649 2.24687 2.24857 2.25078 2.25901 2.27809 2.34702 2.35338 2.36763 2.39283 2.39779 2.41030 2.41558 2.41690 2.42152 2.44644 2.45505 2.46019 2.46880 2.48337 2.49583 2.50367 2.51687 2.55653 2.59528 2.60997 2.61774 2.61866 2.63801 2.63952 2.64383 2.66631 2.67160 2.68176 2.68803 2.69914 2.70181 2.70662 2.71426 2.72310 2.72462 2.73548 2.74844 2.75548 2.76623 2.77491 2.77785 2.78361 2.79564 2.80315 2.81003 2.81668 2.82181 2.82553 2.83153 2.83813 2.84317 2.85953 2.86960 2.87867 2.88770 2.89624 2.90259 2.90542 2.91562 2.93075 2.93479 2.95205 2.99093 3.00730 3.01480 3.04169 3.06106 3.06802 3.07515 3.09548 3.10539 3.12070 3.13848 3.14820 3.19148 3.20158 3.20202 3.27512 3.28352 3.32307 3.33379 3.34577 3.35524 3.35901 3.35974 3.38265 3.39499 3.41799 3.43603 3.48662 3.51725 3.53356 3.54973 3.56211 3.62777 3.63203 3.64391 3.66266 3.69668 3.80846 3.81470 3.82296 3.85893 3.86416 3.89191 3.90234 3.90837 3.91690 3.99572 4.01947 4.05168 4.05840 4.09603 4.10554 4.14724 4.15198 4.16693 4.17416 4.19970 4.26189 4.79964 4.81051 4.84508 4.84701 4.98594 5.03499 5.04384 5.05123 5.06514 5.12681 5.25357 5.25818 5.40595 5.46093 5.71796 5.76739 5.87535 5.91257 23.60364 23.62250 23.83381 23.84886 23.85887 23.94067 23.94652 23.95068 23.95741 23.97622 24.06549 24.07134 24.09530 24.09871 24.18775 24.19288 35.62649 35.63838 49.91082 49.93672 50.01250 50.01358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.051993 -0.131808 -0.376126 -0.449611 -0.402715 -0.296951 0.109350 -0.632182 0.768328 -0.761649 0.456225 -0.374135 0.143403 0.564332 -0.667580 0.039097 0.309671 -0.445870 -0.273960 -0.150867 0.018000 -0.502158 0.178246 0.164404 0.165693 0.174635 0.376406 0.370487 0.168816 0.162006 0.167492 0.168052 0.164035 0.183403 0.183195 0.169709 0.156353 0.156267 -0.00000 -1.05385973e+00 8.29446939e-01 -8.74668408e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6786 2.1082 -2.2232 4.0697 -79.8121 -113.3664 -127.6463 -0.5488 -13.8432 -1.6943 27.1295 -6.4248 -20.7047 -0.5488 -13.8432 -1.6943 -99.1880 25.2510 -14.6243 -66.8314 -64.7497 -34.2883 7.7208 -12.9427 24.1294 -32.2655 -10499.2561 -2489.9668 -471.6271 55.1001 -257.9470 173.1852 48.0958 -36.1533 -29.9320 -2110.1324 -1993.8765 -544.2703 -44.9266 11.6173 17.7883 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0.000000467 0.000000488 -0.000003323 0.000000282 0.000000244 -0.000003243 -0.000000013 0.000001964 -0.000002518 0.000000086 -0.000000482 -0.000004030 0.000000133 -0.000000323 -0.000002097 0.000000324 -0.000002186 -0.000002537 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0303,1.5466,-.6855;-4.9533,-1.324,-.101;1.5207,.2309,1.1172;-2.7484,-1.5464,-.6049;-3.6352,.4396,.1692;2.9547,.4393,-.6803;-2.5166,1.29,.236;-.2225,1.869,-.1372;-1.2534,.946,-.2562;-2.7105,2.553,.8193;-.3874,3.1184,.4378;-1.6564,3.4524,.9142;4.0656,-.355,-.3187;4.0866,-1.202,.7957;5.1897,-.2816,-1.1543;1.8257,.6783,.0268;-3.6874,-.8675,-.2142;5.2297,-1.9562,1.0626;6.3203,-1.0419,-.8767;6.3496,-1.884,.2364;-5.178,-2.7177,-.4698;-6.6459,-3.0045,-.2548;-1.0636,-.009,-.7191;-3.6915,2.8217,1.1959;.4492,3.8017,.5066;-1.8226,4.4227,1.3669;-4.5088,.8315,.4983;3.0321,.9391,-1.5579;3.2268,-1.276,1.4432;5.1715,.3734,-2.019;5.2353,-2.6088,1.9284;7.1806,-.9728,-1.5327;7.2314,-2.4752,.4538;-4.5441,-3.3468,.1579;-4.8856,-2.8493,-1.5133;-6.8499,-4.0443,-.523;-7.2672,-2.3594,-.8809;-6.9245,-2.8579,.7915; Gaussian 16 GINC-BELVIS26 APULGAR Optimization desmedipham CONF28 water EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0303,1.5466,-.6855;-4.9533,-1.324,-.101;1.5207,.2309,1.1172;-2.7484,-1.5464,-.6049;-3.6352,.4396,.1692;2.9547,.4393,-.6803;-2.5166,1.29,.236;-.2225,1.869,-.1372;-1.2534,.946,-.2562;-2.7105,2.553,.8193;-.3874,3.1184,.4378;-1.6564,3.4524,.9142;4.0656,-.355,-.3187;4.0866,-1.202,.7957;5.1897,-.2816,-1.1543;1.8257,.6783,.0268;-3.6874,-.8675,-.2142;5.2297,-1.9562,1.0626;6.3203,-1.0419,-.8767;6.3496,-1.884,.2364;-5.178,-2.7177,-.4698;-6.6459,-3.0045,-.2548;-1.0636,-.009,-.7191;-3.6915,2.8217,1.1959;.4492,3.8017,.5066;-1.8226,4.4227,1.3669;-4.5088,.8315,.4983;3.0321,.9391,-1.5579;3.2268,-1.276,1.4432;5.1715,.3734,-2.019;5.2353,-2.6088,1.9284;7.1806,-.9728,-1.5327;7.2314,-2.4752,.4538;-4.5441,-3.3468,.1579;-4.8856,-2.8493,-1.5133;-6.8499,-4.0443,-.523;-7.2672,-2.3594,-.8809;-6.9245,-2.8579,.7915; Optimization desmedipham CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/desmedipham/water/CONF28/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.4051 1.3762 1.3503 1.4592 1.2174 1.2228 1.4067 1.3632 1.0125 1.4128 1.3535 1.0128 1.3987 1.4046 1.3888 1.3852 1.0782 1.389 1.0846 1.396 1.0824 1.0835 1.3999 1.4025 1.3953 1.0788 1.3905 1.0849 1.3935 1.0842 1.3961 1.0841 1.0837 1.5111 1.0916 1.0916 1.0931 1.0927 1.0927 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 117.2654 116.4887 128.5722 115.8951 115.4325 128.4204 116.0489 115.427 123.5588 116.9691 119.4677 118.4235 118.3633 123.1353 118.4789 121.8656 119.6555 120.3892 119.4614 120.1494 117.7532 120.2494 121.9973 120.7721 119.4727 119.7549 123.7632 116.6301 119.6011 119.4422 120.4888 120.0687 120.2723 119.5407 120.1869 123.4126 108.8465 127.7399 123.9862 109.6619 126.3519 121.1354 118.8346 120.0297 120.4009 119.3111 120.2878 119.1471 120.4511 120.4017 107.1519 108.4002 108.3936 111.8988 111.9197 108.9466 109.0815 111.0225 111.0043 108.3609 108.3626 108.9324 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 38 -77.8869 105.2208 -3.1785 177.1692 0.2798 -179.7356 179.5579 58.6255 -59.4883 8.2257 -172.546 -175.6147 3.6135 178.4194 -1.5965 2.2449 -177.771 9.7086 -171.1586 -174.1949 4.938 177.9025 -1.7305 1.7856 -177.8474 179.8635 -0.2334 0.6536 -179.4434 -179.5959 0.4024 -0.3346 179.6638 -177.1797 2.9151 -0.4456 179.6492 176.6363 -3.2737 -0.0997 179.9903 -0.2229 179.9996 179.7787 0.0012 0.4358 -179.7873 -179.6558 0.1211 179.4368 -0.3575 0.3283 -179.466 -179.3546 0.6858 -0.1837 179.8567 -0.198 179.9882 179.5972 -0.2167 -0.0971 -179.9708 179.8622 -0.0115 -0.0807 -179.9646 179.731 -0.1529 0.2286 -179.8874 -179.899 -0.015 179.9784 60.6362 -60.6883 -61.33 179.3278 58.0033 61.2828 -58.0594 -179.3839 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00125 0.00224 0.00277 0.00363 0.00447 0.00600 0.00821 0.00914 0.01468 0.01554 0.01645 0.01657 0.01750 0.01757 0.01794 0.01823 0.02200 0.02267 0.02351 0.02361 0.02404 0.02485 0.02643 0.02676 0.02773 0.02882 0.02932 0.02969 0.04303 0.04426 0.04575 0.06222 0.08017 0.08105 0.09489 0.10576 0.10760 0.10990 0.11339 0.11792 0.11891 0.12086 0.12144 0.12386 0.12414 0.12668 0.13331 0.13517 0.13836 0.16495 0.16558 0.17570 0.17745 0.18383 0.19032 0.19315 0.19527 0.19874 0.20527 0.20775 0.22298 0.22758 0.23096 0.24048 0.27745 0.27980 0.28747 0.29385 0.30331 0.32180 0.33329 0.33526 0.33539 0.33658 0.34299 0.34493 0.34981 0.35233 0.35501 0.35646 0.35649 0.35865 0.35877 0.36003 0.36085 0.36357 0.36689 0.38616 0.39496 0.40906 0.42106 0.42937 0.45386 0.45786 0.45917 0.46080 0.46361 0.46461 0.47084 0.48584 0.48864 0.50374 0.51441 0.55005 0.55818 0.76925 0.78711 Angle between quadratic step and forces= 74.81 degrees. 1 2 0.00026097 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 2.65516 2.60071 2.55179 2.75743 2.30056 2.31081 2.65825 2.57615 1.91334 2.66979 2.55769 1.91391 2.64311 2.65430 2.62438 2.61770 2.03749 2.62474 2.04957 2.63806 2.04546 2.04749 2.64536 2.65043 2.63670 2.03871 2.62768 2.05021 2.63336 2.04892 2.63820 2.04860 2.04781 2.85554 2.06279 2.06291 2.06557 2.06494 2.06494 2.04667 2.03311 2.24401 2.02275 2.01468 2.24136 2.02544 2.01458 2.15651 2.04150 2.08510 2.06688 2.06583 2.14912 2.06785 2.12696 2.08838 2.10119 2.08499 2.09700 2.05518 2.09875 2.12926 2.10787 2.08519 2.09012 2.16008 2.03558 2.08743 2.08466 2.10293 2.09559 2.09915 2.08638 2.09766 2.15396 1.89973 2.22948 2.16397 1.91396 2.20526 2.11421 2.07406 2.09491 2.10139 2.08237 2.09942 2.07951 2.10227 2.10141 1.87015 1.89194 1.89183 1.95300 1.95337 1.90148 1.90383 1.93771 1.93739 1.89125 1.89128 1.90123 -1.35938 1.83645 -0.05548 3.09219 0.00488 -3.13698 3.13388 1.02321 -1.03827 0.14357 -3.01150 -3.06505 0.06307 3.11401 -0.02786 0.03918 -3.10269 0.16945 -2.98728 -3.04027 0.08618 3.10498 -0.03020 0.03116 -3.10402 3.13921 -0.00407 0.01141 -3.13188 -3.13454 0.00702 -0.00584 3.13572 -3.09237 0.05088 -0.00778 3.13547 3.08289 -0.05714 -0.00174 3.14142 -0.00389 3.14159 3.13773 0.00002 0.00761 -3.13788 -3.13558 0.00211 3.13176 -0.00624 0.00573 -3.13227 -3.13033 0.01197 -0.00321 3.13909 -0.00345 3.14139 3.13456 -0.00378 -0.00170 -3.14108 3.13919 -0.00020 -0.00141 -3.14098 3.13690 -0.00267 0.00399 -3.13963 -3.13983 -0.00026 3.14122 1.05830 -1.05921 -1.07041 3.12986 1.01235 1.06959 -1.01333 -3.13084 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 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-0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 0.00000 2.65516 2.60066 2.55179 2.75745 2.30057 2.31081 2.65826 2.57615 1.91334 2.66980 2.55769 1.91391 2.64311 2.65429 2.62437 2.61770 2.03749 2.62475 2.04957 2.63806 2.04546 2.04749 2.64536 2.65043 2.63670 2.03871 2.62768 2.05021 2.63336 2.04892 2.63820 2.04860 2.04781 2.85553 2.06279 2.06291 2.06558 2.06494 2.06494 2.04669 2.03311 2.24399 2.02275 2.01468 2.24137 2.02542 2.01458 2.15649 2.04150 2.08511 2.06689 2.06582 2.14911 2.06784 2.12694 2.08840 2.10118 2.08499 2.09701 2.05519 2.09874 2.12926 2.10787 2.08519 2.09012 2.16008 2.03558 2.08743 2.08466 2.10293 2.09559 2.09915 2.08638 2.09765 2.15396 1.89974 2.22946 2.16397 1.91397 2.20525 2.11421 2.07406 2.09491 2.10139 2.08237 2.09942 2.07951 2.10227 2.10141 1.87015 1.89193 1.89181 1.95301 1.95337 1.90149 1.90383 1.93771 1.93739 1.89125 1.89128 1.90123 -1.35921 1.83662 -0.05572 3.09194 0.00489 -3.13701 3.13385 1.02318 -1.03830 0.14366 -3.01142 -3.06527 0.06283 3.11381 -0.02809 0.03930 -3.10260 0.16942 -2.98731 -3.04039 0.08607 3.10484 -0.03034 0.03111 -3.10407 3.13921 -0.00409 0.01142 -3.13187 -3.13453 0.00703 -0.00585 3.13571 -3.09238 0.05088 -0.00779 3.13547 3.08289 -0.05713 -0.00174 3.14143 -0.00389 3.14159 3.13773 0.00002 0.00761 -3.13788 -3.13559 0.00211 3.13176 -0.00624 0.00573 -3.13227 -3.13033 0.01197 -0.00321 3.13909 -0.00345 3.14139 3.13456 -0.00378 -0.00169 -3.14108 3.13919 -0.00020 -0.00141 -3.14097 3.13690 -0.00267 0.00399 -3.13963 -3.13983 -0.00026 3.14121 1.05830 -1.05922 -1.07043 3.12985 1.01233 1.06959 -1.01332 -3.13084 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000001 0.000841 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.691126e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 14 14 15 15 18 18 19 19 20 21 21 21 22 22 22 8 16 17 21 16 17 7 17 27 13 16 28 9 10 9 11 23 12 24 12 25 26 14 15 18 29 19 30 20 31 20 32 33 22 34 35 36 37 38 1.4051 1.3762 1.3503 1.4592 1.2174 1.2228 1.4067 1.3632 1.0125 1.4128 1.3535 1.0128 1.3987 1.4046 1.3888 1.3852 1.0782 1.389 1.0846 1.396 1.0824 1.0835 1.3999 1.4025 1.3953 1.0788 1.3905 1.0849 1.3935 1.0842 1.3961 1.0841 1.0837 1.5111 1.0916 1.0916 1.0931 1.0927 1.0927 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 17 7 7 17 13 13 16 5 5 9 1 1 9 7 7 8 7 7 12 8 8 12 10 10 11 6 6 14 13 13 18 13 13 19 1 1 3 2 2 4 14 14 20 15 15 20 18 18 19 2 2 2 22 22 34 21 21 21 36 36 37 1 2 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 16 21 17 27 27 16 28 28 9 10 10 9 11 11 8 23 23 12 24 24 12 25 25 11 26 26 14 15 15 18 29 29 19 30 30 3 6 6 4 5 5 20 31 31 20 32 32 19 33 33 22 34 35 34 35 35 36 37 38 37 38 38 117.2654 116.4887 128.5722 115.8951 115.4325 128.4204 116.0489 115.427 123.5588 116.9691 119.4677 118.4235 118.3633 123.1353 118.4789 121.8656 119.6555 120.3892 119.4614 120.1494 117.7532 120.2494 121.9973 120.7721 119.4727 119.7549 123.7632 116.6301 119.6011 119.4422 120.4888 120.0687 120.2723 119.5407 120.1869 123.4126 108.8465 127.7399 123.9862 109.6619 126.3519 121.1354 118.8346 120.0297 120.4009 119.3111 120.2878 119.1471 120.4511 120.4017 107.1519 108.4002 108.3936 111.8988 111.9197 108.9466 109.0815 111.0225 111.0043 108.3609 108.3626 108.9324 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 16 16 8 8 21 21 17 17 17 17 17 27 27 7 7 27 27 16 16 28 28 13 13 28 28 5 5 10 10 5 5 9 9 1 1 11 11 1 1 9 9 7 7 24 24 8 8 25 25 6 6 15 15 6 6 14 14 13 13 29 29 13 13 30 30 14 14 31 31 15 15 32 32 2 2 2 34 34 34 35 35 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 21 21 21 21 21 21 21 21 8 8 16 16 17 17 21 21 21 7 7 7 7 17 17 17 17 13 13 13 13 16 16 16 16 9 9 9 9 10 10 10 10 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 22 22 22 22 22 22 22 22 9 11 3 6 4 5 22 34 35 9 10 9 10 2 4 2 4 14 15 14 15 1 3 1 3 8 23 8 23 12 24 12 24 7 23 7 23 12 25 12 25 11 26 11 26 10 26 10 26 18 29 18 29 19 30 19 30 20 31 20 31 20 32 20 32 19 33 19 33 18 33 18 33 36 37 38 36 37 38 36 37 -77.8869 105.2208 -3.1785 177.1692 0.2798 -179.7356 179.5579 58.6255 -59.4883 8.2257 -172.546 -175.6147 3.6135 178.4194 -1.5965 2.2449 -177.771 9.7086 -171.1586 -174.1949 4.938 177.9025 -1.7305 1.7856 -177.8474 179.8635 -0.2334 0.6536 -179.4434 -179.5959 0.4024 -0.3346 179.6638 -177.1797 2.9151 -0.4456 179.6492 176.6363 -3.2737 -0.0997 179.9903 -0.2229 179.9996 179.7787 0.0012 0.4358 -179.7873 -179.6558 0.1211 179.4368 -0.3575 0.3283 -179.466 -179.3546 0.6858 -0.1837 179.8567 -0.198 179.9882 179.5972 -0.2167 -0.0971 -179.9708 179.8622 -0.0115 -0.0807 -179.9646 179.731 -0.1529 0.2286 -179.8874 -179.899 -0.015 179.9784 60.6362 -60.6883 -61.33 179.3278 58.0033 61.2828 -58.0594 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 602 A 580 A 580 920 602 79 79 1635.5828283490 38 38 38 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 -0.0316044879 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 6.662226 0.000000 2.285015 6.768535 0.000000 4.883857 2.272621 4.934494 0.000000 4.870606 2.218252 5.246435 2.308665 0.000000 2.220210 8.122861 2.308898 6.039401 6.644419 0.000000 3.673667 3.589377 4.265903 2.967496 1.406684 5.612372 0.000000 1.405052 5.707547 2.701059 4.273597 3.712558 3.526145 2.395279 0.000000 2.400080 4.343507 3.176935 2.927274 2.471896 4.259665 1.398672 1.388760 0.000000 4.155848 4.572454 4.835699 4.339878 2.396613 6.229862 1.404594 2.751883 2.421165 0.000000 2.396303 6.393104 3.527052 5.331208 4.218510 4.426885 2.813757 1.385228 2.439389 2.421173 0.000000 3.661899 5.891826 4.529166 5.337433 3.680676 5.734404 2.424026 2.380896 2.795357 1.388954 1.396003 0.000000 3.600540 9.073393 2.980215 6.923317 7.757054 1.412794 6.807327 4.833989 5.476184 7.461074 5.697930 6.982697 0.000000 4.369160 9.085034 2.956394 6.985534 7.919170 2.480704 7.079944 5.373054 5.851137 7.765369 6.229786 7.393184 1.399864 0.000000 4.567532 10.250615 4.345537 8.056963 8.952642 2.395717 7.986851 5.911971 6.620182 8.622235 6.722989 8.067844 1.402545 2.422066 0.000000 1.376236 7.069635 1.217402 5.125514 5.467947 1.353470 4.390177 2.374844 3.103638 4.971889 3.319750 4.539606 2.490868 3.039450 3.692262 0.000000 5.320491 1.350349 5.486657 1.222825 1.363240 6.785528 2.495694 4.415893 3.035693 3.704358 5.215640 4.905131 7.770689 7.846489 8.945966 5.730836 0.000000 5.741111 10.268720 4.306192 8.160820 9.226307 3.735239 8.439599 6.767464 7.224453 9.134517 7.595648 8.757495 2.413835 1.395279 2.778518 4.427265 9.073649 0.000000 5.892476 11.303760 5.350912 9.086817 10.119339 3.682408 9.206934 7.199254 7.854824 9.866915 8.001873 9.329230 2.422174 2.795039 1.390508 4.896661 10.031188 2.405410 0.000000 6.396427 11.321781 5.344842 9.143090 10.251849 4.214738 9.417262 7.577468 8.127595 10.105105 8.393594 9.645383 2.804037 2.428865 2.418114 5.203405 10.098469 1.393516 1.396076 0.000000 7.534863 1.459167 7.488960 2.700563 3.571782 8.726501 4.862409 6.760552 5.373196 5.960744 7.604843 7.237938 9.541968 9.472658 10.671980 7.799434 2.389618 10.547423 11.626886 11.579258 0.000000 8.934380 2.390196 8.890632 4.176041 4.594195 10.208495 5.977878 8.063802 6.684784 6.893963 8.782865 8.243416 11.034543 10.933428 12.178042 9.241807 3.649789 11.994398 13.128674 13.053017 1.511086 0.000000 2.608752 4.152206 3.179253 2.283679 2.757445 4.043399 2.170496 2.138429 1.078192 3.412169 3.402408 3.873063 5.156418 5.499263 6.274292 3.062143 2.806539 6.824307 7.457452 7.706104 4.932288 6.352255 0.000000 5.240321 4.523312 5.821082 4.817927 2.594502 7.305319 2.155865 3.836471 3.401593 1.084588 3.402886 2.149132 8.518102 8.766310 9.696838 6.033244 3.949518 10.120953 10.929752 11.130504 5.972398 6.691633 4.311158 0.000000 2.616135 7.471848 3.777808 6.329494 5.300913 4.357954 3.895907 2.145030 3.411088 3.411915 1.082413 2.172969 5.571167 6.192809 6.473314 3.446809 6.279601 7.504388 7.735907 8.198504 8.667290 9.861320 4.279320 4.310580 0.000000 4.541270 6.706655 5.367590 6.354105 4.536991 6.548338 3.402064 3.368062 3.878810 2.141027 2.150371 1.083487 7.767798 8.178095 8.812406 5.396854 5.827822 9.514084 10.059965 10.384495 8.100446 9.003178 4.956542 2.466786 2.507379 0.000000 5.709204 2.280949 6.090867 3.157626 1.012496 7.566201 2.061050 4.455629 3.343684 2.510047 4.713763 3.895953 8.694629 8.837692 9.901063 6.353899 2.017196 10.145401 11.075696 11.195932 3.739284 4.455278 3.749450 2.261745 5.779659 4.567989 0.000000 2.266571 8.426761 3.153077 6.363980 6.905437 1.012797 5.842062 3.670933 4.478854 6.421335 4.519446 5.866017 2.068441 3.351923 2.511565 2.008673 7.086742 4.480914 3.898796 4.711175 9.053268 10.531594 4.286861 7.505626 4.373558 6.652671 7.816995 0.000000 4.162141 8.324703 2.299569 6.322297 7.187070 2.743367 6.405399 4.928187 5.281842 7.092449 5.777930 6.817916 2.157775 1.078837 3.404196 2.790825 7.121871 2.149209 3.873822 3.402625 8.739503 10.165749 4.968735 8.044586 5.863097 7.614310 8.073111 3.735109 0.000000 4.506008 10.443682 4.815027 8.271033 9.074696 2.590469 8.064270 5.905384 6.686911 8.656380 6.668783 8.043902 2.155153 3.403152 1.084927 3.933557 9.125678 3.863442 2.151208 3.401575 10.911743 12.416674 6.380601 9.740761 6.358624 8.762348 10.012767 2.260443 4.299900 0.000000 6.463878 10.467858 4.745548 8.443113 9.543241 4.614948 8.840654 7.355627 7.714420 9.539929 8.163166 9.233761 3.390692 2.140465 3.862724 5.103557 9.340137 1.084239 3.391285 2.151680 10.686429 12.086647 7.310520 10.474443 8.125434 9.978510 10.432122 5.440153 2.458784 4.947639 0.000000 6.700054 12.223066 6.364381 9.988728 11.039568 4.536366 10.113565 8.051647 8.743185 10.760891 8.825818 10.181442 3.399785 3.879063 2.141175 5.816620 10.948221 3.392424 1.084071 2.156579 12.526303 14.033292 8.340069 11.834061 8.500917 10.889254 12.000951 4.567865 4.957861 2.466754 4.294190 0.000000 7.478420 12.251522 6.354192 10.078727 11.254362 5.298227 10.452213 8.647710 9.176118 11.147143 9.451737 10.693091 3.887690 3.410004 3.400948 6.272868 11.056790 2.155652 2.157438 1.083656 12.446083 13.905517 8.732961 12.162145 9.241263 11.418846 12.197139 5.773918 4.295795 4.297933 2.485328 2.491215 0.000000 7.465288 2.079966 7.106391 2.654736 3.894012 8.442091 5.061279 6.779902 5.424788 6.213416 7.691207 7.425618 9.127120 8.916013 10.288957 7.536076 2.649326 9.913579 11.154258 10.991734 1.091581 2.169178 4.901374 6.313040 8.726719 8.320599 4.192302 8.871918 8.144136 10.628747 9.965721 12.081443 11.811410 0.000000 7.416727 2.079931 7.579408 2.662792 3.900223 8.542812 5.079995 6.774984 5.401690 6.273503 7.723621 7.485487 9.368734 9.409882 10.403523 7.736791 2.655349 10.476293 11.368584 11.411564 1.091645 2.169483 4.827631 6.397365 8.762232 8.399960 4.211558 8.777490 8.776563 10.572917 10.692817 12.211246 12.281367 1.776807 0.000000 9.663500 3.343026 9.541175 4.802988 5.560551 10.782324 6.914386 8.890353 7.503070 7.903209 9.694931 9.232516 11.523951 11.376516 12.629650 9.893020 4.493175 12.360896 13.512748 13.396688 2.134964 1.093055 7.057180 7.750650 10.765587 10.026736 5.504332 11.115745 10.633448 12.894496 12.414618 14.398211 14.202122 2.503415 2.503453 0.000000 9.172957 2.652248 9.376955 4.599583 4.704074 10.599976 6.093681 8.249774 6.890673 6.912626 8.892448 8.275240 11.522385 11.535084 12.631886 9.629718 3.935019 12.653515 13.651201 13.670811 2.159189 1.092720 6.635869 6.628854 9.971280 8.982833 4.437585 10.835742 10.802721 12.786058 12.816627 14.528754 14.560349 3.077209 2.512351 1.772367 0.000000 9.211975 2.652403 8.998173 4.594541 4.699005 10.518402 6.078075 8.253622 6.908614 6.858253 8.864220 8.221175 11.326054 11.134904 12.537006 9.468650 3.930838 12.190632 13.472414 13.321368 2.158960 1.092718 6.689424 6.547769 9.939978 8.908786 4.419624 10.911962 10.294483 12.831723 12.215376 14.419052 14.165126 2.511388 3.077285 1.772384 1.778450 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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0.4589521 0.1074903 0.0911324 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= 580 RedAO= T EigKep= 1.15D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 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= 581 581 581 581 581 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13220820292 -1030.13220820 1 1.025896338310e+03 -5.676514742739e+03 1.984919889451e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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= 38. Will process 39 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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. 11857 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 3774873600 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= 690000000 NMat= 114 IRICut= 285 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 3.96D-14 1.00D-09 XBig12= 2.85D+02 6.64D+00. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 3.96D-14 1.00D-09 XBig12= 4.11D+01 1.08D+00. 114 vectors produced by pass 2 Test12= 3.96D-14 1.00D-09 XBig12= 2.58D-01 3.52D-02. 114 vectors produced by pass 3 Test12= 3.96D-14 1.00D-09 XBig12= 9.07D-04 2.23D-03. 114 vectors produced by pass 4 Test12= 3.96D-14 1.00D-09 XBig12= 2.00D-06 8.36D-05. 106 vectors produced by pass 5 Test12= 3.96D-14 1.00D-09 XBig12= 3.46D-09 4.63D-06. 43 vectors produced by pass 6 Test12= 3.96D-14 1.00D-09 XBig12= 5.23D-12 2.60D-07. 3 vectors produced by pass 7 Test12= 3.96D-14 1.00D-09 XBig12= 6.96D-15 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 6.88D-15 Solved reduced A of dimension 722 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 317.47 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 382.425 -19.286 321.191 -27.963 -4.935 248.808 382.938 -21.853 327.526 -34.014 -7.966 269.921 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT63075S 2022-09-10T16:16:59.000 -19.18431 -19.17250 -19.12226 -19.11712 -14.36657 -14.36390 -10.34610 -10.33983 -10.24696 -10.23847 -10.23241 -10.22598 -10.18565 -10.18255 -10.18189 -10.17975 -10.17949 -10.17909 -10.17863 -10.17677 -10.17325 -10.15985 -1.13134 -1.12223 -1.04354 -1.03132 -0.96541 -0.96167 -0.86782 -0.85674 -0.78597 -0.77350 -0.75589 -0.75505 -0.74652 -0.67817 -0.66606 -0.63363 -0.62367 -0.61393 -0.58959 -0.58710 -0.57110 -0.55540 -0.53898 -0.52154 -0.50791 -0.50283 -0.50034 -0.49240 -0.47861 -0.47197 -0.45701 -0.45323 -0.44834 -0.44143 -0.44103 -0.43274 -0.42494 -0.41987 -0.39578 -0.39273 -0.39082 -0.38426 -0.37516 -0.36786 -0.36497 -0.36153 -0.35314 -0.33548 -0.32760 -0.32544 -0.31567 -0.30805 -0.30271 -0.26528 -0.26418 -0.23772 -0.23479 -0.02796 -0.02650 -0.02100 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2.75548 2.76623 2.77491 2.77785 2.78361 2.79564 2.80315 2.81003 2.81668 2.82181 2.82553 2.83153 2.83813 2.84317 2.85953 2.86960 2.87867 2.88770 2.89624 2.90259 2.90542 2.91562 2.93075 2.93479 2.95205 2.99093 3.00730 3.01480 3.04169 3.06106 3.06802 3.07515 3.09548 3.10539 3.12070 3.13848 3.14820 3.19148 3.20158 3.20202 3.27512 3.28352 3.32307 3.33379 3.34577 3.35524 3.35901 3.35974 3.38265 3.39499 3.41799 3.43603 3.48662 3.51725 3.53356 3.54973 3.56211 3.62777 3.63203 3.64391 3.66266 3.69668 3.80846 3.81470 3.82296 3.85893 3.86416 3.89191 3.90234 3.90837 3.91690 3.99572 4.01947 4.05168 4.05840 4.09603 4.10554 4.14724 4.15198 4.16693 4.17416 4.19970 4.26189 4.79964 4.81051 4.84508 4.84701 4.98594 5.03499 5.04384 5.05123 5.06514 5.12681 5.25357 5.25818 5.40595 5.46093 5.71796 5.76739 5.87535 5.91257 23.60364 23.62250 23.83381 23.84886 23.85887 23.94067 23.94652 23.95068 23.95741 23.97622 24.06549 24.07134 24.09530 24.09871 24.18775 24.19288 35.62649 35.63838 49.91082 49.93672 50.01250 50.01358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.051993 -0.131808 -0.376126 -0.449611 -0.402715 -0.296951 0.109350 -0.632182 0.768328 -0.761649 0.456225 -0.374135 0.143403 0.564332 -0.667580 0.039097 0.309671 -0.445870 -0.273960 -0.150867 0.018000 -0.502158 0.178246 0.164404 0.165693 0.174635 0.376406 0.370487 0.168816 0.162006 0.167492 0.168052 0.164035 0.183403 0.183195 0.169709 0.156353 0.156267 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N N C C C C C C C C C C C C C C C C -0.051993 -0.131808 -0.376126 -0.449611 -0.026309 0.073536 0.109350 -0.632182 0.946574 -0.597245 0.621918 -0.199500 0.143403 0.733148 -0.505574 0.039097 0.309671 -0.278378 -0.105908 0.013168 0.384598 -0.019829 0.00000 -1.05385941e+00 8.29446923e-01 -8.74668456e-01 3.82424653e+02 -1.92857344e+01 3.21190714e+02 -2.79625614e+01 -4.93480614e+00 2.48808051e+02 -0.0007 -0.0003 0.0006 4.4500 6.2690 10.8235 12.7973 19.6716 21.4424 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.6076 19.4187 21.3633 40.6579 46.1098 56.9794 64.4293 84.7187 99.4945 114.3926 157.2876 198.1627 237.0960 244.9499 249.2966 270.7971 292.8850 313.8852 345.7620 364.0619 401.1010 417.4690 457.8031 461.8230 515.1076 529.8789 545.1384 566.0224 593.9180 615.5234 630.0509 658.3964 693.1102 701.9780 748.5662 756.6519 763.4667 767.9705 768.8944 777.3190 805.9470 832.5179 845.5165 867.0204 887.6989 900.6496 912.1675 918.3764 971.2001 991.2101 992.1100 1006.7531 1009.6125 1011.5016 1017.7095 1021.4013 1051.5985 1059.6277 1113.3081 1114.0105 1130.8908 1171.5914 1179.7980 1190.5337 1195.9860 1203.7071 1213.2044 1232.2459 1264.7385 1293.2530 1301.9436 1314.9808 1344.3673 1358.9072 1360.7607 1394.7449 1421.1930 1466.5360 1467.7423 1473.2033 1477.8873 1503.7288 1512.7432 1525.4653 1560.0824 1573.7254 1633.4834 1635.9981 1640.3147 1641.1016 1682.4599 1707.6574 3035.6253 3059.7723 3096.3370 3107.0318 3119.5010 3166.5844 3174.0688 3174.3027 3183.5036 3191.5531 3195.6738 3208.6034 3240.4708 3248.3810 3587.2023 3588.2481 5.7578 4.0065 3.8420 6.3816 4.7661 6.5260 5.5527 2.7731 4.8915 3.4973 5.6534 5.5034 6.0518 4.6920 4.3012 1.2044 6.4981 5.2216 8.7498 6.6774 3.9672 2.9455 3.9790 3.6863 2.8622 7.5062 1.1254 1.1394 5.6571 6.3151 6.4033 6.7132 2.2966 2.0589 4.9391 4.4352 6.7896 1.8205 7.5021 5.5799 1.7871 1.1090 1.2535 4.3226 1.7467 2.1486 1.9504 1.4360 5.6367 1.3578 1.3147 1.2819 5.8743 5.6989 4.5373 3.1884 2.2081 3.5762 1.5780 1.5813 2.1588 1.5268 1.1245 1.2232 2.6508 1.5209 2.1756 2.3143 2.5948 2.5227 1.0963 2.0356 3.7200 2.2986 2.1236 1.2423 1.3646 2.2798 1.0370 3.1884 1.0701 1.1076 2.2521 2.2246 1.9986 2.0948 3.9829 5.5272 4.8080 5.2138 9.1819 10.3751 1.0351 1.0572 1.1060 1.1014 1.1090 1.0885 1.0888 1.0895 1.0932 1.0926 1.0978 1.0961 1.0924 1.0923 1.0777 1.0777 0.0005 0.0009 0.0010 0.0062 0.0060 0.0125 0.0136 0.0117 0.0285 0.0270 0.0824 0.1273 0.2004 0.1659 0.1575 0.0520 0.3284 0.3031 0.6163 0.5214 0.3761 0.3025 0.4913 0.4632 0.4475 1.2417 0.1970 0.2151 1.1757 1.4097 1.4976 1.7146 0.6500 0.5978 1.6307 1.4961 2.3317 0.6326 2.6131 1.9864 0.6839 0.4529 0.5280 1.9145 0.8109 1.0269 0.9562 0.7136 3.1325 0.7860 0.7624 0.7655 3.5279 3.4354 2.7688 1.9598 1.4387 2.3658 1.1523 1.1562 1.6267 1.2347 0.9222 1.0215 2.2340 1.2984 1.8867 2.0705 2.4454 2.4859 1.0949 2.0739 3.9612 2.5009 2.3168 1.4239 1.6239 2.8888 1.3163 4.0771 1.3770 1.4755 3.0365 3.0501 2.8659 3.0567 6.2615 8.7161 7.6221 8.2732 15.3134 17.8256 5.6197 5.8316 6.2476 6.2644 6.3586 6.4305 6.4629 6.4682 6.5279 6.5570 6.6057 6.6487 6.7586 6.7912 8.1709 8.1753 0.1332 1.7048 6.2225 7.6566 2.4745 2.4897 3.5285 8.3132 0.6803 6.4529 2.7510 13.7240 6.9634 1.5860 1.3765 1.5263 14.3198 3.1188 17.2527 7.1493 9.7698 0.0750 9.4598 8.6683 35.9892 11.6708 158.8170 150.3105 2.8445 6.7357 1.8544 4.4196 54.5303 68.5205 20.5271 10.9176 15.8499 145.6227 31.4646 15.8678 55.9157 1.5711 0.1228 14.4980 35.5719 20.9925 13.0974 11.9497 165.8783 0.0098 0.9927 0.2763 43.2412 63.7090 61.6053 273.4345 25.6977 319.3880 42.1471 72.2299 39.4552 8.0035 23.7842 216.1673 285.3668 377.3785 415.0270 748.8997 134.8120 115.4367 1.7065 164.7178 107.7340 29.6888 30.7476 3.9535 27.0863 248.1954 13.9245 253.7961 14.6153 24.7168 82.5390 159.7123 827.6700 509.1703 69.0239 191.6713 167.1883 171.9344 765.2882 1006.3948 22.2259 31.7011 0.9160 36.6455 70.9113 6.6419 2.1849 5.6823 24.4866 8.8083 16.7429 1.4147 1.1138 10.8754 154.9375 152.2981 0.03 0.15 0.06 0.11 -0.05 -0.01 -0.08 -0.03 -0.01 0.14 0.02 0.08 0.04 0.01 -0.05 -0.02 0.07 0.04 0.01 0.05 -0.04 0.00 0.12 0.02 0.03 0.08 0.00 -0.05 0.05 -0.06 -0.05 0.12 -0.01 -0.08 0.09 -0.05 -0.06 -0.01 0.01 -0.10 -0.06 -0.02 -0.06 -0.04 0.01 -0.03 0.06 0.02 0.10 -0.00 0.01 -0.14 -0.14 -0.05 -0.10 -0.11 -0.02 -0.14 -0.16 -0.05 0.18 -0.07 0.05 0.18 -0.13 0.02 0.07 0.08 0.02 -0.07 0.02 -0.09 -0.07 0.15 0.01 -0.12 0.09 -0.07 0.01 -0.01 -0.10 0.02 0.13 0.07 -0.10 -0.04 -0.02 -0.03 0.00 0.03 -0.18 -0.17 -0.07 -0.10 -0.13 -0.02 -0.18 -0.22 -0.07 0.18 -0.01 0.10 0.23 -0.11 0.08 0.24 -0.15 0.06 0.18 -0.19 -0.03 0.14 -0.09 -0.01 0.00 -0.02 -0.02 -0.02 0.02 0.01 -0.04 -0.11 -0.06 0.00 -0.02 0.12 -0.01 0.02 -0.03 0.01 -0.00 -0.02 -0.00 0.01 -0.02 0.00 -0.01 -0.02 -0.01 -0.00 -0.02 0.01 0.01 -0.03 0.01 -0.01 -0.02 0.02 0.00 -0.03 0.01 0.01 -0.01 -0.07 -0.16 -0.11 0.10 0.19 0.11 -0.01 -0.05 -0.04 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Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/de #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 desmedipham CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 602 A 580 A 580 920 602 79 79 1635.5828283490 38 38 38 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 -0.0316044879 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.662226 0.000000 2.285015 6.768535 0.000000 4.883857 2.272621 4.934494 0.000000 4.870606 2.218252 5.246435 2.308665 0.000000 2.220210 8.122861 2.308898 6.039401 6.644419 0.000000 3.673667 3.589377 4.265903 2.967496 1.406684 5.612372 0.000000 1.405052 5.707547 2.701059 4.273597 3.712558 3.526145 2.395279 0.000000 2.400080 4.343507 3.176935 2.927274 2.471896 4.259665 1.398672 1.388760 0.000000 4.155848 4.572454 4.835699 4.339878 2.396613 6.229862 1.404594 2.751883 2.421165 0.000000 2.396303 6.393104 3.527052 5.331208 4.218510 4.426885 2.813757 1.385228 2.439389 2.421173 0.000000 3.661899 5.891826 4.529166 5.337433 3.680676 5.734404 2.424026 2.380896 2.795357 1.388954 1.396003 0.000000 3.600540 9.073393 2.980215 6.923317 7.757054 1.412794 6.807327 4.833989 5.476184 7.461074 5.697930 6.982697 0.000000 4.369160 9.085034 2.956394 6.985534 7.919170 2.480704 7.079944 5.373054 5.851137 7.765369 6.229786 7.393184 1.399864 0.000000 4.567532 10.250615 4.345537 8.056963 8.952642 2.395717 7.986851 5.911971 6.620182 8.622235 6.722989 8.067844 1.402545 2.422066 0.000000 1.376236 7.069635 1.217402 5.125514 5.467947 1.353470 4.390177 2.374844 3.103638 4.971889 3.319750 4.539606 2.490868 3.039450 3.692262 0.000000 5.320491 1.350349 5.486657 1.222825 1.363240 6.785528 2.495694 4.415893 3.035693 3.704358 5.215640 4.905131 7.770689 7.846489 8.945966 5.730836 0.000000 5.741111 10.268720 4.306192 8.160820 9.226307 3.735239 8.439599 6.767464 7.224453 9.134517 7.595648 8.757495 2.413835 1.395279 2.778518 4.427265 9.073649 0.000000 5.892476 11.303760 5.350912 9.086817 10.119339 3.682408 9.206934 7.199254 7.854824 9.866915 8.001873 9.329230 2.422174 2.795039 1.390508 4.896661 10.031188 2.405410 0.000000 6.396427 11.321781 5.344842 9.143090 10.251849 4.214738 9.417262 7.577468 8.127595 10.105105 8.393594 9.645383 2.804037 2.428865 2.418114 5.203405 10.098469 1.393516 1.396076 0.000000 7.534863 1.459167 7.488960 2.700563 3.571782 8.726501 4.862409 6.760552 5.373196 5.960744 7.604843 7.237938 9.541968 9.472658 10.671980 7.799434 2.389618 10.547423 11.626886 11.579258 0.000000 8.934380 2.390196 8.890632 4.176041 4.594195 10.208495 5.977878 8.063802 6.684784 6.893963 8.782865 8.243416 11.034543 10.933428 12.178042 9.241807 3.649789 11.994398 13.128674 13.053017 1.511086 0.000000 2.608752 4.152206 3.179253 2.283679 2.757445 4.043399 2.170496 2.138429 1.078192 3.412169 3.402408 3.873063 5.156418 5.499263 6.274292 3.062143 2.806539 6.824307 7.457452 7.706104 4.932288 6.352255 0.000000 5.240321 4.523312 5.821082 4.817927 2.594502 7.305319 2.155865 3.836471 3.401593 1.084588 3.402886 2.149132 8.518102 8.766310 9.696838 6.033244 3.949518 10.120953 10.929752 11.130504 5.972398 6.691633 4.311158 0.000000 2.616135 7.471848 3.777808 6.329494 5.300913 4.357954 3.895907 2.145030 3.411088 3.411915 1.082413 2.172969 5.571167 6.192809 6.473314 3.446809 6.279601 7.504388 7.735907 8.198504 8.667290 9.861320 4.279320 4.310580 0.000000 4.541270 6.706655 5.367590 6.354105 4.536991 6.548338 3.402064 3.368062 3.878810 2.141027 2.150371 1.083487 7.767798 8.178095 8.812406 5.396854 5.827822 9.514084 10.059965 10.384495 8.100446 9.003178 4.956542 2.466786 2.507379 0.000000 5.709204 2.280949 6.090867 3.157626 1.012496 7.566201 2.061050 4.455629 3.343684 2.510047 4.713763 3.895953 8.694629 8.837692 9.901063 6.353899 2.017196 10.145401 11.075696 11.195932 3.739284 4.455278 3.749450 2.261745 5.779659 4.567989 0.000000 2.266571 8.426761 3.153077 6.363980 6.905437 1.012797 5.842062 3.670933 4.478854 6.421335 4.519446 5.866017 2.068441 3.351923 2.511565 2.008673 7.086742 4.480914 3.898796 4.711175 9.053268 10.531594 4.286861 7.505626 4.373558 6.652671 7.816995 0.000000 4.162141 8.324703 2.299569 6.322297 7.187070 2.743367 6.405399 4.928187 5.281842 7.092449 5.777930 6.817916 2.157775 1.078837 3.404196 2.790825 7.121871 2.149209 3.873822 3.402625 8.739503 10.165749 4.968735 8.044586 5.863097 7.614310 8.073111 3.735109 0.000000 4.506008 10.443682 4.815027 8.271033 9.074696 2.590469 8.064270 5.905384 6.686911 8.656380 6.668783 8.043902 2.155153 3.403152 1.084927 3.933557 9.125678 3.863442 2.151208 3.401575 10.911743 12.416674 6.380601 9.740761 6.358624 8.762348 10.012767 2.260443 4.299900 0.000000 6.463878 10.467858 4.745548 8.443113 9.543241 4.614948 8.840654 7.355627 7.714420 9.539929 8.163166 9.233761 3.390692 2.140465 3.862724 5.103557 9.340137 1.084239 3.391285 2.151680 10.686429 12.086647 7.310520 10.474443 8.125434 9.978510 10.432122 5.440153 2.458784 4.947639 0.000000 6.700054 12.223066 6.364381 9.988728 11.039568 4.536366 10.113565 8.051647 8.743185 10.760891 8.825818 10.181442 3.399785 3.879063 2.141175 5.816620 10.948221 3.392424 1.084071 2.156579 12.526303 14.033292 8.340069 11.834061 8.500917 10.889254 12.000951 4.567865 4.957861 2.466754 4.294190 0.000000 7.478420 12.251522 6.354192 10.078727 11.254362 5.298227 10.452213 8.647710 9.176118 11.147143 9.451737 10.693091 3.887690 3.410004 3.400948 6.272868 11.056790 2.155652 2.157438 1.083656 12.446083 13.905517 8.732961 12.162145 9.241263 11.418846 12.197139 5.773918 4.295795 4.297933 2.485328 2.491215 0.000000 7.465288 2.079966 7.106391 2.654736 3.894012 8.442091 5.061279 6.779902 5.424788 6.213416 7.691207 7.425618 9.127120 8.916013 10.288957 7.536076 2.649326 9.913579 11.154258 10.991734 1.091581 2.169178 4.901374 6.313040 8.726719 8.320599 4.192302 8.871918 8.144136 10.628747 9.965721 12.081443 11.811410 0.000000 7.416727 2.079931 7.579408 2.662792 3.900223 8.542812 5.079995 6.774984 5.401690 6.273503 7.723621 7.485487 9.368734 9.409882 10.403523 7.736791 2.655349 10.476293 11.368584 11.411564 1.091645 2.169483 4.827631 6.397365 8.762232 8.399960 4.211558 8.777490 8.776563 10.572917 10.692817 12.211246 12.281367 1.776807 0.000000 9.663500 3.343026 9.541175 4.802988 5.560551 10.782324 6.914386 8.890353 7.503070 7.903209 9.694931 9.232516 11.523951 11.376516 12.629650 9.893020 4.493175 12.360896 13.512748 13.396688 2.134964 1.093055 7.057180 7.750650 10.765587 10.026736 5.504332 11.115745 10.633448 12.894496 12.414618 14.398211 14.202122 2.503415 2.503453 0.000000 9.172957 2.652248 9.376955 4.599583 4.704074 10.599976 6.093681 8.249774 6.890673 6.912626 8.892448 8.275240 11.522385 11.535084 12.631886 9.629718 3.935019 12.653515 13.651201 13.670811 2.159189 1.092720 6.635869 6.628854 9.971280 8.982833 4.437585 10.835742 10.802721 12.786058 12.816627 14.528754 14.560349 3.077209 2.512351 1.772367 0.000000 9.211975 2.652403 8.998173 4.594541 4.699005 10.518402 6.078075 8.253622 6.908614 6.858253 8.864220 8.221175 11.326054 11.134904 12.537006 9.468650 3.930838 12.190632 13.472414 13.321368 2.158960 1.092718 6.689424 6.547769 9.939978 8.908786 4.419624 10.911962 10.294483 12.831723 12.215376 14.419052 14.165126 2.511388 3.077285 1.772384 1.778450 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0801,1.5027,-.838;-4.9544,-1.1881,.0155;1.5418,.3759,1.0955;-2.7522,-1.4999,-.4513;-3.6066,.5714,.1051;2.9849,.3696,-.7068;-2.4736,1.405,.0877;-.1686,1.9023,-.3329;-1.215,.9896,-.3593;-2.6473,2.7254,.5339;-.3135,3.2079,.1066;-1.578,3.6118,.5389;4.0806,-.4011,-.258;4.0833,-1.1262,.9394;5.2084,-.4352,-1.0911;1.858,.7008,-.0343;-3.6805,-.7678,-.1389;5.2122,-1.8675,1.2897;6.3248,-1.1812,-.7295;6.3358,-1.9018,.4662;-5.2022,-2.609,-.2059;-6.6757,-2.8465,.0308;-1.0405,-.0119,-.7182;-3.6246,3.0489,.8753;.5347,3.8804,.1073;-1.7287,4.627,.8862;-4.4744,1.0106,.3868;3.0738,.7728,-1.6316;3.2203,-1.1171,1.5867;5.2044,.1253,-2.0201;5.2037,-2.4253,2.2194;7.1882,-1.1961,-1.3849;7.2065,-2.4817,.7489;-4.5814,-3.1791,.4877;-4.9089,-2.8546,-1.2283;-6.8969,-3.9052,-.1275;-7.2836,-2.2604,-.6627;-6.9549,-2.5858,1.0545; 0.4589521 0.1074903 0.0911324 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= 580 RedAO= T EigKep= 1.15D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 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= 581 581 581 581 581 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13220820289 -1030.13220820 1 1.025896338310e+03 -5.676514743652e+03 1.984919890365e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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. PT756.900S 2022-09-10T16:17:54.000 -19.18431 -19.17250 -19.12226 -19.11712 -14.36657 -14.36390 -10.34610 -10.33983 -10.24696 -10.23847 -10.23241 -10.22598 -10.18565 -10.18255 -10.18189 -10.17975 -10.17949 -10.17909 -10.17863 -10.17677 -10.17325 -10.15985 -1.13134 -1.12223 -1.04354 -1.03132 -0.96541 -0.96167 -0.86782 -0.85674 -0.78597 -0.77350 -0.75589 -0.75505 -0.74652 -0.67817 -0.66606 -0.63363 -0.62367 -0.61393 -0.58959 -0.58710 -0.57110 -0.55540 -0.53898 -0.52154 -0.50791 -0.50283 -0.50034 -0.49240 -0.47861 -0.47197 -0.45701 -0.45323 -0.44834 -0.44143 -0.44103 -0.43274 -0.42494 -0.41987 -0.39578 -0.39273 -0.39082 -0.38426 -0.37516 -0.36786 -0.36497 -0.36153 -0.35314 -0.33548 -0.32760 -0.32544 -0.31567 -0.30805 -0.30271 -0.26528 -0.26418 -0.23772 -0.23479 -0.02796 -0.02650 -0.02100 -0.02064 0.00256 0.01028 0.01901 0.02382 0.02804 0.03072 0.03412 0.03665 0.03734 0.04099 0.04529 0.04957 0.05017 0.05098 0.05625 0.06086 0.06340 0.06496 0.07668 0.07722 0.07953 0.08368 0.08570 0.09038 0.09224 0.09840 0.10146 0.10380 0.10798 0.11776 0.11857 0.12105 0.12489 0.12578 0.13168 0.13367 0.13516 0.13844 0.14372 0.14453 0.15025 0.15333 0.15500 0.15830 0.16067 0.16448 0.16936 0.17133 0.17266 0.17334 0.18208 0.18514 0.18558 0.19388 0.19586 0.19655 0.19960 0.20060 0.20406 0.20511 0.20689 0.21034 0.21112 0.21510 0.21546 0.22040 0.22139 0.22437 0.22703 0.23021 0.23203 0.23372 0.23652 0.23737 0.24201 0.24700 0.24897 0.25323 0.25449 0.25625 0.26049 0.26311 0.26437 0.27012 0.27440 0.27527 0.27822 0.28215 0.28298 0.28745 0.28849 0.29344 0.29610 0.30237 0.30300 0.31045 0.31362 0.31549 0.31685 0.32184 0.32526 0.32618 0.33374 0.33567 0.34050 0.34408 0.35434 0.35694 0.36352 0.36678 0.37141 0.37663 0.37691 0.38918 0.39507 0.40007 0.41305 0.41800 0.41906 0.42663 0.43218 0.43647 0.45871 0.46588 0.47518 0.47570 0.48126 0.49141 0.49985 0.50607 0.51613 0.52253 0.53271 0.53462 0.53493 0.54106 0.54524 0.54847 0.55575 0.55996 0.56366 0.57315 0.57534 0.58679 0.58909 0.59229 0.59764 0.60457 0.60804 0.61494 0.61803 0.62849 0.63011 0.63579 0.64286 0.64947 0.65837 0.66157 0.66441 0.66902 0.67731 0.68090 0.68699 0.69011 0.70090 0.70359 0.70691 0.70971 0.71306 0.71575 0.72175 0.73041 0.73464 0.73668 0.74221 0.74546 0.75167 0.76053 0.76241 0.78641 0.79220 0.80161 0.82249 0.82896 0.83089 0.83573 0.84412 0.85462 0.86049 0.86297 0.86440 0.87537 0.88233 0.88803 0.88974 0.89240 0.90728 0.91289 0.91712 0.92984 0.93140 0.94094 0.96360 0.96843 0.97615 0.98642 0.99520 1.00090 1.00913 1.01315 1.02188 1.02720 1.03406 1.03705 1.05319 1.05751 1.07701 1.08069 1.09204 1.09988 1.10576 1.10920 1.11339 1.12539 1.13113 1.13285 1.14521 1.14827 1.15469 1.15946 1.18107 1.19211 1.20289 1.21267 1.22676 1.23874 1.24647 1.25679 1.26055 1.26572 1.27875 1.31753 1.32922 1.34382 1.36195 1.36722 1.37556 1.40578 1.41942 1.43201 1.46213 1.46341 1.48470 1.49052 1.50493 1.50709 1.51721 1.52085 1.53095 1.53521 1.55228 1.55632 1.56002 1.56295 1.56588 1.56678 1.56945 1.57067 1.57277 1.59371 1.59777 1.61571 1.62526 1.64952 1.65509 1.66073 1.66136 1.66169 1.66956 1.67688 1.67909 1.68272 1.71846 1.73710 1.74108 1.74588 1.76046 1.76474 1.77195 1.77581 1.78295 1.78695 1.79625 1.81520 1.82028 1.84682 1.85062 1.85457 1.87411 1.87686 1.89917 1.90059 1.90386 1.91255 1.91905 1.92615 1.93047 1.94052 1.94929 1.95614 1.96134 1.96852 1.98371 1.99131 1.99935 2.00357 2.01522 2.02334 2.03069 2.04469 2.05166 2.05712 2.08038 2.08249 2.09150 2.10924 2.15151 2.15708 2.18302 2.19174 2.21480 2.22649 2.24687 2.24857 2.25078 2.25901 2.27809 2.34702 2.35338 2.36763 2.39283 2.39779 2.41030 2.41558 2.41690 2.42152 2.44644 2.45505 2.46019 2.46880 2.48337 2.49583 2.50367 2.51687 2.55653 2.59528 2.60997 2.61774 2.61866 2.63801 2.63952 2.64383 2.66631 2.67160 2.68176 2.68803 2.69914 2.70181 2.70662 2.71426 2.72310 2.72462 2.73548 2.74844 2.75548 2.76623 2.77491 2.77785 2.78361 2.79564 2.80315 2.81003 2.81668 2.82181 2.82553 2.83153 2.83813 2.84317 2.85953 2.86960 2.87867 2.88770 2.89624 2.90259 2.90542 2.91562 2.93075 2.93479 2.95205 2.99093 3.00730 3.01480 3.04169 3.06106 3.06802 3.07515 3.09548 3.10539 3.12070 3.13848 3.14820 3.19148 3.20158 3.20202 3.27512 3.28352 3.32307 3.33379 3.34577 3.35524 3.35901 3.35974 3.38265 3.39499 3.41799 3.43603 3.48662 3.51725 3.53356 3.54973 3.56211 3.62777 3.63203 3.64391 3.66266 3.69668 3.80846 3.81470 3.82296 3.85893 3.86416 3.89191 3.90234 3.90837 3.91690 3.99572 4.01947 4.05168 4.05840 4.09603 4.10554 4.14724 4.15198 4.16693 4.17416 4.19970 4.26189 4.79964 4.81051 4.84508 4.84701 4.98594 5.03499 5.04384 5.05123 5.06514 5.12681 5.25357 5.25818 5.40595 5.46093 5.71796 5.76739 5.87535 5.91257 23.60364 23.62250 23.83381 23.84886 23.85887 23.94067 23.94652 23.95068 23.95741 23.97622 24.06549 24.07134 24.09530 24.09871 24.18775 24.19288 35.62649 35.63838 49.91082 49.93672 50.01250 50.01358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.051993 -0.131808 -0.376126 -0.449611 -0.402715 -0.296951 0.109350 -0.632182 0.768328 -0.761649 0.456225 -0.374135 0.143403 0.564332 -0.667580 0.039097 0.309671 -0.445870 -0.273960 -0.150867 0.018000 -0.502158 0.178246 0.164404 0.165693 0.174635 0.376406 0.370487 0.168816 0.162006 0.167492 0.168052 0.164035 0.183403 0.183195 0.169709 0.156353 0.156267 -0.00000 -2.6786 2.1082 -2.2232 4.0697 -79.8121 -113.3664 -127.6463 -0.5488 -13.8432 -1.6943 27.1295 -6.4248 -20.7047 -0.5488 -13.8432 -1.6943 -99.1880 25.2510 -14.6243 -66.8315 -64.7497 -34.2883 7.7208 -12.9427 24.1294 -32.2655 -10499.2562 -2489.9668 -471.6271 55.1001 -257.9470 173.1852 48.0958 -36.1533 -29.9320 -2110.1324 -1993.8765 -544.2703 -44.9266 11.6173 17.7883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-09-10T00:00:00.000 0 Wavefunction desmedipham CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1322082 RMSD=2.405e-09 Dipole=-1.0721637,0.8983483,-0.7791553 Quadrupole=20.0736176,-4.5994297,-15.4741879,1.1083312,-10.386869,-0.3036901 PG=C01 [X(C16H16N2O4)] 0 1.0303294235 1.5466223809 -0.6854947474 0 -4.9532550396 -1.3239682745 -0.1009628878 0 1.5206716795 0.230856861 1.1171751229 0 -2.7484045995 -1.5463921583 -0.6049167243 0 -3.6351771052 0.439647165 0.1691738069 0 2.9547104123 0.4393447716 -0.6803440457 0 -2.5166143552 1.2900058573 0.236007808 0 -0.2225258684 1.8689889939 -0.137219754 0 -1.253385604 0.9460395683 -0.2561553398 0 -2.7105253549 2.5529702796 0.819278798 0 -0.3874065861 3.1183855981 0.437826608 0 -1.6563936986 3.4524094517 0.9141918565 0 4.0656271798 -0.3550318843 -0.3186576741 0 4.0865949367 -1.201967187 0.7957396048 0 5.1896794962 -0.2816031855 -1.1542697358 0 1.8257042906 0.6783081393 0.0268491161 0 -3.6874387232 -0.8675356322 -0.2141858017 0 5.2297277357 -1.9561977636 1.0625509205 0 6.3203277089 -1.0419355971 -0.8767054157 0 6.3496309059 -1.8840321329 0.2364177225 0 -5.1779596766 -2.7177412788 -0.4698446808 0 -6.6459232523 -3.0045136557 -0.2548470362 0 -1.0635638396 -0.0090349343 -0.7190787049 0 -3.6914753526 2.8216707497 1.1959332427 0 0.449225841 3.8017132028 0.5065808931 0 -1.8226082336 4.4226512133 1.366903628 0 -4.5088276114 0.8315122632 0.4982996077 0 3.0321307948 0.9390750049 -1.5578595606 0 3.2268371079 -1.2760330944 1.4432114013 0 5.1715019379 0.3733557762 -2.0190034553 0 5.235318488 -2.6087826107 1.928389818 0 7.1805819899 -0.9727591618 -1.5327440301 0 7.2314364189 -2.4752104178 0.4537619167 0 -4.5440540706 -3.3467948518 0.1578535006 0 -4.8855964041 -2.8493218028 -1.513347509 0 -6.8498974125 -4.0443407408 -0.5230313672 0 -7.2671535027 -2.3593666966 -0.8808630399 0 -6.9244900664 -2.8578861432 0.791543488 Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0303,1.5466,-.6855;-4.9533,-1.324,-.101;1.5207,.2309,1.1172;-2.7484,-1.5464,-.6049;-3.6352,.4396,.1692;2.9547,.4393,-.6803;-2.5166,1.29,.236;-.2225,1.869,-.1372;-1.2534,.946,-.2562;-2.7105,2.553,.8193;-.3874,3.1184,.4378;-1.6564,3.4524,.9142;4.0656,-.355,-.3187;4.0866,-1.202,.7957;5.1897,-.2816,-1.1543;1.8257,.6783,.0268;-3.6874,-.8675,-.2142;5.2297,-1.9562,1.0626;6.3203,-1.0419,-.8767;6.3496,-1.884,.2364;-5.178,-2.7177,-.4698;-6.6459,-3.0045,-.2548;-1.0636,-.009,-.7191;-3.6915,2.8217,1.1959;.4492,3.8017,.5066;-1.8226,4.4227,1.3669;-4.5088,.8315,.4983;3.0321,.9391,-1.5579;3.2268,-1.276,1.4432;5.1715,.3734,-2.019;5.2353,-2.6088,1.9284;7.1806,-.9728,-1.5327;7.2314,-2.4752,.4538;-4.5441,-3.3468,.1579;-4.8856,-2.8493,-1.5133;-6.8499,-4.0443,-.523;-7.2672,-2.3594,-.8809;-6.9245,-2.8579,.7915; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/de #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 desmedipham CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 602 A 580 A 580 920 602 79 79 1635.5828283490 38 38 38 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 -0.0316044879 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.662226 0.000000 2.285015 6.768535 0.000000 4.883857 2.272621 4.934494 0.000000 4.870606 2.218252 5.246435 2.308665 0.000000 2.220210 8.122861 2.308898 6.039401 6.644419 0.000000 3.673667 3.589377 4.265903 2.967496 1.406684 5.612372 0.000000 1.405052 5.707547 2.701059 4.273597 3.712558 3.526145 2.395279 0.000000 2.400080 4.343507 3.176935 2.927274 2.471896 4.259665 1.398672 1.388760 0.000000 4.155848 4.572454 4.835699 4.339878 2.396613 6.229862 1.404594 2.751883 2.421165 0.000000 2.396303 6.393104 3.527052 5.331208 4.218510 4.426885 2.813757 1.385228 2.439389 2.421173 0.000000 3.661899 5.891826 4.529166 5.337433 3.680676 5.734404 2.424026 2.380896 2.795357 1.388954 1.396003 0.000000 3.600540 9.073393 2.980215 6.923317 7.757054 1.412794 6.807327 4.833989 5.476184 7.461074 5.697930 6.982697 0.000000 4.369160 9.085034 2.956394 6.985534 7.919170 2.480704 7.079944 5.373054 5.851137 7.765369 6.229786 7.393184 1.399864 0.000000 4.567532 10.250615 4.345537 8.056963 8.952642 2.395717 7.986851 5.911971 6.620182 8.622235 6.722989 8.067844 1.402545 2.422066 0.000000 1.376236 7.069635 1.217402 5.125514 5.467947 1.353470 4.390177 2.374844 3.103638 4.971889 3.319750 4.539606 2.490868 3.039450 3.692262 0.000000 5.320491 1.350349 5.486657 1.222825 1.363240 6.785528 2.495694 4.415893 3.035693 3.704358 5.215640 4.905131 7.770689 7.846489 8.945966 5.730836 0.000000 5.741111 10.268720 4.306192 8.160820 9.226307 3.735239 8.439599 6.767464 7.224453 9.134517 7.595648 8.757495 2.413835 1.395279 2.778518 4.427265 9.073649 0.000000 5.892476 11.303760 5.350912 9.086817 10.119339 3.682408 9.206934 7.199254 7.854824 9.866915 8.001873 9.329230 2.422174 2.795039 1.390508 4.896661 10.031188 2.405410 0.000000 6.396427 11.321781 5.344842 9.143090 10.251849 4.214738 9.417262 7.577468 8.127595 10.105105 8.393594 9.645383 2.804037 2.428865 2.418114 5.203405 10.098469 1.393516 1.396076 0.000000 7.534863 1.459167 7.488960 2.700563 3.571782 8.726501 4.862409 6.760552 5.373196 5.960744 7.604843 7.237938 9.541968 9.472658 10.671980 7.799434 2.389618 10.547423 11.626886 11.579258 0.000000 8.934380 2.390196 8.890632 4.176041 4.594195 10.208495 5.977878 8.063802 6.684784 6.893963 8.782865 8.243416 11.034543 10.933428 12.178042 9.241807 3.649789 11.994398 13.128674 13.053017 1.511086 0.000000 2.608752 4.152206 3.179253 2.283679 2.757445 4.043399 2.170496 2.138429 1.078192 3.412169 3.402408 3.873063 5.156418 5.499263 6.274292 3.062143 2.806539 6.824307 7.457452 7.706104 4.932288 6.352255 0.000000 5.240321 4.523312 5.821082 4.817927 2.594502 7.305319 2.155865 3.836471 3.401593 1.084588 3.402886 2.149132 8.518102 8.766310 9.696838 6.033244 3.949518 10.120953 10.929752 11.130504 5.972398 6.691633 4.311158 0.000000 2.616135 7.471848 3.777808 6.329494 5.300913 4.357954 3.895907 2.145030 3.411088 3.411915 1.082413 2.172969 5.571167 6.192809 6.473314 3.446809 6.279601 7.504388 7.735907 8.198504 8.667290 9.861320 4.279320 4.310580 0.000000 4.541270 6.706655 5.367590 6.354105 4.536991 6.548338 3.402064 3.368062 3.878810 2.141027 2.150371 1.083487 7.767798 8.178095 8.812406 5.396854 5.827822 9.514084 10.059965 10.384495 8.100446 9.003178 4.956542 2.466786 2.507379 0.000000 5.709204 2.280949 6.090867 3.157626 1.012496 7.566201 2.061050 4.455629 3.343684 2.510047 4.713763 3.895953 8.694629 8.837692 9.901063 6.353899 2.017196 10.145401 11.075696 11.195932 3.739284 4.455278 3.749450 2.261745 5.779659 4.567989 0.000000 2.266571 8.426761 3.153077 6.363980 6.905437 1.012797 5.842062 3.670933 4.478854 6.421335 4.519446 5.866017 2.068441 3.351923 2.511565 2.008673 7.086742 4.480914 3.898796 4.711175 9.053268 10.531594 4.286861 7.505626 4.373558 6.652671 7.816995 0.000000 4.162141 8.324703 2.299569 6.322297 7.187070 2.743367 6.405399 4.928187 5.281842 7.092449 5.777930 6.817916 2.157775 1.078837 3.404196 2.790825 7.121871 2.149209 3.873822 3.402625 8.739503 10.165749 4.968735 8.044586 5.863097 7.614310 8.073111 3.735109 0.000000 4.506008 10.443682 4.815027 8.271033 9.074696 2.590469 8.064270 5.905384 6.686911 8.656380 6.668783 8.043902 2.155153 3.403152 1.084927 3.933557 9.125678 3.863442 2.151208 3.401575 10.911743 12.416674 6.380601 9.740761 6.358624 8.762348 10.012767 2.260443 4.299900 0.000000 6.463878 10.467858 4.745548 8.443113 9.543241 4.614948 8.840654 7.355627 7.714420 9.539929 8.163166 9.233761 3.390692 2.140465 3.862724 5.103557 9.340137 1.084239 3.391285 2.151680 10.686429 12.086647 7.310520 10.474443 8.125434 9.978510 10.432122 5.440153 2.458784 4.947639 0.000000 6.700054 12.223066 6.364381 9.988728 11.039568 4.536366 10.113565 8.051647 8.743185 10.760891 8.825818 10.181442 3.399785 3.879063 2.141175 5.816620 10.948221 3.392424 1.084071 2.156579 12.526303 14.033292 8.340069 11.834061 8.500917 10.889254 12.000951 4.567865 4.957861 2.466754 4.294190 0.000000 7.478420 12.251522 6.354192 10.078727 11.254362 5.298227 10.452213 8.647710 9.176118 11.147143 9.451737 10.693091 3.887690 3.410004 3.400948 6.272868 11.056790 2.155652 2.157438 1.083656 12.446083 13.905517 8.732961 12.162145 9.241263 11.418846 12.197139 5.773918 4.295795 4.297933 2.485328 2.491215 0.000000 7.465288 2.079966 7.106391 2.654736 3.894012 8.442091 5.061279 6.779902 5.424788 6.213416 7.691207 7.425618 9.127120 8.916013 10.288957 7.536076 2.649326 9.913579 11.154258 10.991734 1.091581 2.169178 4.901374 6.313040 8.726719 8.320599 4.192302 8.871918 8.144136 10.628747 9.965721 12.081443 11.811410 0.000000 7.416727 2.079931 7.579408 2.662792 3.900223 8.542812 5.079995 6.774984 5.401690 6.273503 7.723621 7.485487 9.368734 9.409882 10.403523 7.736791 2.655349 10.476293 11.368584 11.411564 1.091645 2.169483 4.827631 6.397365 8.762232 8.399960 4.211558 8.777490 8.776563 10.572917 10.692817 12.211246 12.281367 1.776807 0.000000 9.663500 3.343026 9.541175 4.802988 5.560551 10.782324 6.914386 8.890353 7.503070 7.903209 9.694931 9.232516 11.523951 11.376516 12.629650 9.893020 4.493175 12.360896 13.512748 13.396688 2.134964 1.093055 7.057180 7.750650 10.765587 10.026736 5.504332 11.115745 10.633448 12.894496 12.414618 14.398211 14.202122 2.503415 2.503453 0.000000 9.172957 2.652248 9.376955 4.599583 4.704074 10.599976 6.093681 8.249774 6.890673 6.912626 8.892448 8.275240 11.522385 11.535084 12.631886 9.629718 3.935019 12.653515 13.651201 13.670811 2.159189 1.092720 6.635869 6.628854 9.971280 8.982833 4.437585 10.835742 10.802721 12.786058 12.816627 14.528754 14.560349 3.077209 2.512351 1.772367 0.000000 9.211975 2.652403 8.998173 4.594541 4.699005 10.518402 6.078075 8.253622 6.908614 6.858253 8.864220 8.221175 11.326054 11.134904 12.537006 9.468650 3.930838 12.190632 13.472414 13.321368 2.158960 1.092718 6.689424 6.547769 9.939978 8.908786 4.419624 10.911962 10.294483 12.831723 12.215376 14.419052 14.165126 2.511388 3.077285 1.772384 1.778450 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0801,1.5027,-.838;-4.9544,-1.1881,.0155;1.5418,.3759,1.0955;-2.7522,-1.4999,-.4513;-3.6066,.5714,.1051;2.9849,.3696,-.7068;-2.4736,1.405,.0877;-.1686,1.9023,-.3329;-1.215,.9896,-.3593;-2.6473,2.7254,.5339;-.3135,3.2079,.1066;-1.578,3.6118,.5389;4.0806,-.4011,-.258;4.0833,-1.1262,.9394;5.2084,-.4352,-1.0911;1.858,.7008,-.0343;-3.6805,-.7678,-.1389;5.2122,-1.8675,1.2897;6.3248,-1.1812,-.7295;6.3358,-1.9018,.4662;-5.2022,-2.609,-.2059;-6.6757,-2.8465,.0308;-1.0405,-.0119,-.7182;-3.6246,3.0489,.8753;.5347,3.8804,.1073;-1.7287,4.627,.8862;-4.4744,1.0106,.3868;3.0738,.7728,-1.6316;3.2203,-1.1171,1.5867;5.2044,.1253,-2.0201;5.2037,-2.4253,2.2194;7.1882,-1.1961,-1.3849;7.2065,-2.4817,.7489;-4.5814,-3.1791,.4877;-4.9089,-2.8546,-1.2283;-6.8969,-3.9052,-.1275;-7.2836,-2.2604,-.6627;-6.9549,-2.5858,1.0545; 0.4589521 0.1074903 0.0911324 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= 580 RedAO= T EigKep= 1.15D-06 NBF= 580 NBsUse= 580 1.00D-06 EigRej= -1.00D+00 NBFU= 580 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= 581 581 581 581 581 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13220820289 -1030.13220820 1 1.025896338310e+03 -5.676514743653e+03 1.984919890365e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3774132554 LenY= 3773769548 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 4.8972 253.17 0.0801 0.000 76 80 -0.23276 76 81 -0.12168 76 82 0.11097 78 81 0.37536 78 82 0.22800 79 81 0.41803 79 82 0.12319 -1029.95223973 2 Singlet-A 4.9701 249.46 0.0183 0.000 77 80 0.20857 77 81 -0.14879 77 82 0.15946 77 83 -0.12483 78 82 -0.14384 78 83 -0.27896 79 82 0.28744 79 83 0.43300 3 Singlet-A 5.1453 240.97 0.3473 0.000 78 80 -0.15377 78 81 0.13472 79 80 0.62987 79 81 -0.15435 4 Singlet-A 5.1944 238.69 0.4453 0.000 76 81 0.12357 78 80 0.55363 79 80 0.24745 79 81 0.28863 5 Singlet-A 5.2356 236.81 0.0264 0.000 78 80 -0.34442 78 81 -0.40991 79 80 0.12890 79 81 0.42586 6 Singlet-A 5.3094 233.52 0.1144 0.000 78 80 0.16162 78 81 -0.23286 78 82 0.10011 79 81 -0.11630 79 82 0.53992 79 83 -0.29335 7 Singlet-A 5.3854 230.22 0.1682 0.000 78 81 -0.23690 78 82 0.54867 78 83 -0.25690 79 82 -0.16046 79 83 0.14244 8 Singlet-A 5.5138 224.86 0.0012 0.000 78 82 0.22706 78 83 0.54603 79 82 0.17312 79 83 0.34299 9 Singlet-A 5.7413 215.95 0.0010 0.000 78 85 -0.25602 79 84 0.62203 79 85 0.16774 10 Singlet-A 5.7862 214.28 0.0014 0.000 78 84 0.59880 79 85 -0.34521 PT23624.400S 2022-09-10T16:42:44.000 -19.18431 -19.17250 -19.12226 -19.11712 -14.36657 -14.36390 -10.34610 -10.33983 -10.24696 -10.23847 -10.23241 -10.22598 -10.18565 -10.18255 -10.18189 -10.17975 -10.17949 -10.17909 -10.17863 -10.17677 -10.17325 -10.15985 -1.13134 -1.12223 -1.04354 -1.03132 -0.96541 -0.96167 -0.86782 -0.85674 -0.78597 -0.77350 -0.75589 -0.75505 -0.74652 -0.67817 -0.66606 -0.63363 -0.62367 -0.61393 -0.58959 -0.58710 -0.57110 -0.55540 -0.53898 -0.52154 -0.50791 -0.50283 -0.50034 -0.49240 -0.47861 -0.47197 -0.45701 -0.45323 -0.44834 -0.44143 -0.44103 -0.43274 -0.42494 -0.41987 -0.39578 -0.39273 -0.39082 -0.38426 -0.37516 -0.36786 -0.36497 -0.36153 -0.35314 -0.33548 -0.32760 -0.32544 -0.31567 -0.30805 -0.30271 -0.26528 -0.26418 -0.23772 -0.23479 -0.02796 -0.02650 -0.02100 -0.02064 0.00256 0.01028 0.01901 0.02382 0.02804 0.03072 0.03412 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1.52085 1.53095 1.53521 1.55228 1.55632 1.56002 1.56295 1.56588 1.56678 1.56945 1.57067 1.57277 1.59371 1.59777 1.61571 1.62526 1.64952 1.65509 1.66073 1.66136 1.66169 1.66956 1.67688 1.67909 1.68272 1.71846 1.73710 1.74108 1.74588 1.76046 1.76474 1.77195 1.77581 1.78295 1.78695 1.79625 1.81520 1.82028 1.84682 1.85062 1.85457 1.87411 1.87686 1.89917 1.90059 1.90386 1.91255 1.91905 1.92615 1.93047 1.94052 1.94929 1.95614 1.96134 1.96852 1.98371 1.99131 1.99935 2.00357 2.01522 2.02334 2.03069 2.04469 2.05166 2.05712 2.08038 2.08249 2.09150 2.10924 2.15151 2.15708 2.18302 2.19174 2.21480 2.22649 2.24687 2.24857 2.25078 2.25901 2.27809 2.34702 2.35338 2.36763 2.39283 2.39779 2.41030 2.41558 2.41690 2.42152 2.44644 2.45505 2.46019 2.46880 2.48337 2.49583 2.50367 2.51687 2.55653 2.59528 2.60997 2.61774 2.61866 2.63801 2.63952 2.64383 2.66631 2.67160 2.68176 2.68803 2.69914 2.70181 2.70662 2.71426 2.72310 2.72462 2.73548 2.74844 2.75548 2.76623 2.77491 2.77785 2.78361 2.79564 2.80315 2.81003 2.81668 2.82181 2.82553 2.83153 2.83813 2.84317 2.85953 2.86960 2.87867 2.88770 2.89624 2.90259 2.90542 2.91562 2.93075 2.93479 2.95205 2.99093 3.00730 3.01480 3.04169 3.06106 3.06802 3.07515 3.09548 3.10539 3.12070 3.13848 3.14820 3.19148 3.20158 3.20202 3.27512 3.28352 3.32307 3.33379 3.34577 3.35524 3.35901 3.35974 3.38265 3.39499 3.41799 3.43603 3.48662 3.51725 3.53356 3.54973 3.56211 3.62777 3.63203 3.64391 3.66266 3.69668 3.80846 3.81470 3.82296 3.85893 3.86416 3.89191 3.90234 3.90837 3.91690 3.99572 4.01947 4.05168 4.05840 4.09603 4.10554 4.14724 4.15198 4.16693 4.17416 4.19970 4.26189 4.79964 4.81051 4.84508 4.84701 4.98594 5.03499 5.04384 5.05123 5.06514 5.12681 5.25357 5.25818 5.40595 5.46093 5.71796 5.76739 5.87535 5.91257 23.60364 23.62250 23.83381 23.84886 23.85887 23.94067 23.94652 23.95068 23.95741 23.97622 24.06549 24.07134 24.09530 24.09871 24.18775 24.19288 35.62649 35.63838 49.91082 49.93672 50.01250 50.01358 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.051993 -0.131808 -0.376126 -0.449611 -0.402715 -0.296951 0.109350 -0.632182 0.768328 -0.761649 0.456225 -0.374135 0.143403 0.564332 -0.667580 0.039097 0.309671 -0.445870 -0.273960 -0.150867 0.018000 -0.502158 0.178246 0.164404 0.165693 0.174635 0.376406 0.370487 0.168816 0.162006 0.167492 0.168052 0.164035 0.183403 0.183195 0.169709 0.156353 0.156267 -0.00000 -2.6786 2.1082 -2.2232 4.0697 -79.8121 -113.3664 -127.6463 -0.5488 -13.8432 -1.6943 27.1295 -6.4248 -20.7047 -0.5488 -13.8432 -1.6943 -99.1880 25.2510 -14.6243 -66.8315 -64.7497 -34.2883 7.7208 -12.9427 24.1294 -32.2655 -10499.2562 -2489.9668 -471.6271 55.1001 -257.9470 173.1852 48.0958 -36.1533 -29.9320 -2110.1324 -1993.8765 -544.2703 -44.9266 11.6173 17.7883 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-09-10T00:00:00.000 0 Electronicspectrum desmedipham CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.1322082 RMSD=2.146e-09 PG=C01 [X(C16H16N2O4)] 0 1.0303294235 1.5466223809 -0.6854947474 0 -4.9532550396 -1.3239682745 -0.1009628878 0 1.5206716795 0.230856861 1.1171751229 0 -2.7484045995 -1.5463921583 -0.6049167243 0 -3.6351771052 0.439647165 0.1691738069 0 2.9547104123 0.4393447716 -0.6803440457 0 -2.5166143552 1.2900058573 0.236007808 0 -0.2225258684 1.8689889939 -0.137219754 0 -1.253385604 0.9460395683 -0.2561553398 0 -2.7105253549 2.5529702796 0.819278798 0 -0.3874065861 3.1183855981 0.437826608 0 -1.6563936986 3.4524094517 0.9141918565 0 4.0656271798 -0.3550318843 -0.3186576741 0 4.0865949367 -1.201967187 0.7957396048 0 5.1896794962 -0.2816031855 -1.1542697358 0 1.8257042906 0.6783081393 0.0268491161 0 -3.6874387232 -0.8675356322 -0.2141858017 0 5.2297277357 -1.9561977636 1.0625509205 0 6.3203277089 -1.0419355971 -0.8767054157 0 6.3496309059 -1.8840321329 0.2364177225 0 -5.1779596766 -2.7177412788 -0.4698446808 0 -6.6459232523 -3.0045136557 -0.2548470362 0 -1.0635638396 -0.0090349343 -0.7190787049 0 -3.6914753526 2.8216707497 1.1959332427 0 0.449225841 3.8017132028 0.5065808931 0 -1.8226082336 4.4226512133 1.366903628 0 -4.5088276114 0.8315122632 0.4982996077 0 3.0321307948 0.9390750049 -1.5578595606 0 3.2268371079 -1.2760330944 1.4432114013 0 5.1715019379 0.3733557762 -2.0190034553 0 5.235318488 -2.6087826107 1.928389818 0 7.1805819899 -0.9727591618 -1.5327440301 0 7.2314364189 -2.4752104178 0.4537619167 0 -4.5440540706 -3.3467948518 0.1578535006 0 -4.8855964041 -2.8493218028 -1.513347509 0 -6.8498974125 -4.0443407408 -0.5230313672 0 -7.2671535027 -2.3593666966 -0.8808630399 0 -6.9244900664 -2.8578861432 0.791543488 Gaussian 16 10-Sep-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 108 C1[X(C16H16N2O4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0303,1.5466,-.6855;-4.9533,-1.324,-.101;1.5207,.2309,1.1172;-2.7484,-1.5464,-.6049;-3.6352,.4396,.1692;2.9547,.4393,-.6803;-2.5166,1.29,.236;-.2225,1.869,-.1372;-1.2534,.946,-.2562;-2.7105,2.553,.8193;-.3874,3.1184,.4378;-1.6564,3.4524,.9142;4.0656,-.355,-.3187;4.0866,-1.202,.7957;5.1897,-.2816,-1.1543;1.8257,.6783,.0268;-3.6874,-.8675,-.2142;5.2297,-1.9562,1.0626;6.3203,-1.0419,-.8767;6.3496,-1.884,.2364;-5.178,-2.7177,-.4698;-6.6459,-3.0045,-.2548;-1.0636,-.009,-.7191;-3.6915,2.8217,1.1959;.4492,3.8017,.5066;-1.8226,4.4227,1.3669;-4.5088,.8315,.4983;3.0321,.9391,-1.5579;3.2268,-1.276,1.4432;5.1715,.3734,-2.019;5.2353,-2.6088,1.9284;7.1806,-.9728,-1.5327;7.2314,-2.4752,.4538;-4.5441,-3.3468,.1579;-4.8856,-2.8493,-1.5133;-6.8499,-4.0443,-.523;-7.2672,-2.3594,-.8809;-6.9245,-2.8579,.7915; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/2_herbicidas/group5/de #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 desmedipham CONF28 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1134 A 1002 A 1002 1452 1134 79 79 1635.5828283490 38 38 38 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 -0.0316044879 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 6.662226 0.000000 2.285015 6.768535 0.000000 4.883857 2.272621 4.934494 0.000000 4.870606 2.218252 5.246435 2.308665 0.000000 2.220210 8.122861 2.308898 6.039401 6.644419 0.000000 3.673667 3.589377 4.265903 2.967496 1.406684 5.612372 0.000000 1.405052 5.707547 2.701059 4.273597 3.712558 3.526145 2.395279 0.000000 2.400080 4.343507 3.176935 2.927274 2.471896 4.259665 1.398672 1.388760 0.000000 4.155848 4.572454 4.835699 4.339878 2.396613 6.229862 1.404594 2.751883 2.421165 0.000000 2.396303 6.393104 3.527052 5.331208 4.218510 4.426885 2.813757 1.385228 2.439389 2.421173 0.000000 3.661899 5.891826 4.529166 5.337433 3.680676 5.734404 2.424026 2.380896 2.795357 1.388954 1.396003 0.000000 3.600540 9.073393 2.980215 6.923317 7.757054 1.412794 6.807327 4.833989 5.476184 7.461074 5.697930 6.982697 0.000000 4.369160 9.085034 2.956394 6.985534 7.919170 2.480704 7.079944 5.373054 5.851137 7.765369 6.229786 7.393184 1.399864 0.000000 4.567532 10.250615 4.345537 8.056963 8.952642 2.395717 7.986851 5.911971 6.620182 8.622235 6.722989 8.067844 1.402545 2.422066 0.000000 1.376236 7.069635 1.217402 5.125514 5.467947 1.353470 4.390177 2.374844 3.103638 4.971889 3.319750 4.539606 2.490868 3.039450 3.692262 0.000000 5.320491 1.350349 5.486657 1.222825 1.363240 6.785528 2.495694 4.415893 3.035693 3.704358 5.215640 4.905131 7.770689 7.846489 8.945966 5.730836 0.000000 5.741111 10.268720 4.306192 8.160820 9.226307 3.735239 8.439599 6.767464 7.224453 9.134517 7.595648 8.757495 2.413835 1.395279 2.778518 4.427265 9.073649 0.000000 5.892476 11.303760 5.350912 9.086817 10.119339 3.682408 9.206934 7.199254 7.854824 9.866915 8.001873 9.329230 2.422174 2.795039 1.390508 4.896661 10.031188 2.405410 0.000000 6.396427 11.321781 5.344842 9.143090 10.251849 4.214738 9.417262 7.577468 8.127595 10.105105 8.393594 9.645383 2.804037 2.428865 2.418114 5.203405 10.098469 1.393516 1.396076 0.000000 7.534863 1.459167 7.488960 2.700563 3.571782 8.726501 4.862409 6.760552 5.373196 5.960744 7.604843 7.237938 9.541968 9.472658 10.671980 7.799434 2.389618 10.547423 11.626886 11.579258 0.000000 8.934380 2.390196 8.890632 4.176041 4.594195 10.208495 5.977878 8.063802 6.684784 6.893963 8.782865 8.243416 11.034543 10.933428 12.178042 9.241807 3.649789 11.994398 13.128674 13.053017 1.511086 0.000000 2.608752 4.152206 3.179253 2.283679 2.757445 4.043399 2.170496 2.138429 1.078192 3.412169 3.402408 3.873063 5.156418 5.499263 6.274292 3.062143 2.806539 6.824307 7.457452 7.706104 4.932288 6.352255 0.000000 5.240321 4.523312 5.821082 4.817927 2.594502 7.305319 2.155865 3.836471 3.401593 1.084588 3.402886 2.149132 8.518102 8.766310 9.696838 6.033244 3.949518 10.120953 10.929752 11.130504 5.972398 6.691633 4.311158 0.000000 2.616135 7.471848 3.777808 6.329494 5.300913 4.357954 3.895907 2.145030 3.411088 3.411915 1.082413 2.172969 5.571167 6.192809 6.473314 3.446809 6.279601 7.504388 7.735907 8.198504 8.667290 9.861320 4.279320 4.310580 0.000000 4.541270 6.706655 5.367590 6.354105 4.536991 6.548338 3.402064 3.368062 3.878810 2.141027 2.150371 1.083487 7.767798 8.178095 8.812406 5.396854 5.827822 9.514084 10.059965 10.384495 8.100446 9.003178 4.956542 2.466786 2.507379 0.000000 5.709204 2.280949 6.090867 3.157626 1.012496 7.566201 2.061050 4.455629 3.343684 2.510047 4.713763 3.895953 8.694629 8.837692 9.901063 6.353899 2.017196 10.145401 11.075696 11.195932 3.739284 4.455278 3.749450 2.261745 5.779659 4.567989 0.000000 2.266571 8.426761 3.153077 6.363980 6.905437 1.012797 5.842062 3.670933 4.478854 6.421335 4.519446 5.866017 2.068441 3.351923 2.511565 2.008673 7.086742 4.480914 3.898796 4.711175 9.053268 10.531594 4.286861 7.505626 4.373558 6.652671 7.816995 0.000000 4.162141 8.324703 2.299569 6.322297 7.187070 2.743367 6.405399 4.928187 5.281842 7.092449 5.777930 6.817916 2.157775 1.078837 3.404196 2.790825 7.121871 2.149209 3.873822 3.402625 8.739503 10.165749 4.968735 8.044586 5.863097 7.614310 8.073111 3.735109 0.000000 4.506008 10.443682 4.815027 8.271033 9.074696 2.590469 8.064270 5.905384 6.686911 8.656380 6.668783 8.043902 2.155153 3.403152 1.084927 3.933557 9.125678 3.863442 2.151208 3.401575 10.911743 12.416674 6.380601 9.740761 6.358624 8.762348 10.012767 2.260443 4.299900 0.000000 6.463878 10.467858 4.745548 8.443113 9.543241 4.614948 8.840654 7.355627 7.714420 9.539929 8.163166 9.233761 3.390692 2.140465 3.862724 5.103557 9.340137 1.084239 3.391285 2.151680 10.686429 12.086647 7.310520 10.474443 8.125434 9.978510 10.432122 5.440153 2.458784 4.947639 0.000000 6.700054 12.223066 6.364381 9.988728 11.039568 4.536366 10.113565 8.051647 8.743185 10.760891 8.825818 10.181442 3.399785 3.879063 2.141175 5.816620 10.948221 3.392424 1.084071 2.156579 12.526303 14.033292 8.340069 11.834061 8.500917 10.889254 12.000951 4.567865 4.957861 2.466754 4.294190 0.000000 7.478420 12.251522 6.354192 10.078727 11.254362 5.298227 10.452213 8.647710 9.176118 11.147143 9.451737 10.693091 3.887690 3.410004 3.400948 6.272868 11.056790 2.155652 2.157438 1.083656 12.446083 13.905517 8.732961 12.162145 9.241263 11.418846 12.197139 5.773918 4.295795 4.297933 2.485328 2.491215 0.000000 7.465288 2.079966 7.106391 2.654736 3.894012 8.442091 5.061279 6.779902 5.424788 6.213416 7.691207 7.425618 9.127120 8.916013 10.288957 7.536076 2.649326 9.913579 11.154258 10.991734 1.091581 2.169178 4.901374 6.313040 8.726719 8.320599 4.192302 8.871918 8.144136 10.628747 9.965721 12.081443 11.811410 0.000000 7.416727 2.079931 7.579408 2.662792 3.900223 8.542812 5.079995 6.774984 5.401690 6.273503 7.723621 7.485487 9.368734 9.409882 10.403523 7.736791 2.655349 10.476293 11.368584 11.411564 1.091645 2.169483 4.827631 6.397365 8.762232 8.399960 4.211558 8.777490 8.776563 10.572917 10.692817 12.211246 12.281367 1.776807 0.000000 9.663500 3.343026 9.541175 4.802988 5.560551 10.782324 6.914386 8.890353 7.503070 7.903209 9.694931 9.232516 11.523951 11.376516 12.629650 9.893020 4.493175 12.360896 13.512748 13.396688 2.134964 1.093055 7.057180 7.750650 10.765587 10.026736 5.504332 11.115745 10.633448 12.894496 12.414618 14.398211 14.202122 2.503415 2.503453 0.000000 9.172957 2.652248 9.376955 4.599583 4.704074 10.599976 6.093681 8.249774 6.890673 6.912626 8.892448 8.275240 11.522385 11.535084 12.631886 9.629718 3.935019 12.653515 13.651201 13.670811 2.159189 1.092720 6.635869 6.628854 9.971280 8.982833 4.437585 10.835742 10.802721 12.786058 12.816627 14.528754 14.560349 3.077209 2.512351 1.772367 0.000000 9.211975 2.652403 8.998173 4.594541 4.699005 10.518402 6.078075 8.253622 6.908614 6.858253 8.864220 8.221175 11.326054 11.134904 12.537006 9.468650 3.930838 12.190632 13.472414 13.321368 2.158960 1.092718 6.689424 6.547769 9.939978 8.908786 4.419624 10.911962 10.294483 12.831723 12.215376 14.419052 14.165126 2.511388 3.077285 1.772384 1.778450 0.000000 C16H16N2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 284.1821999999998 AuxInfo=1/0/N:7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;5;6;1;2;3;4;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38/rA:38nO0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.0801,1.5027,-.838;-4.9544,-1.1881,.0155;1.5418,.3759,1.0955;-2.7522,-1.4999,-.4513;-3.6066,.5714,.1051;2.9849,.3696,-.7068;-2.4736,1.405,.0877;-.1686,1.9023,-.3329;-1.215,.9896,-.3593;-2.6473,2.7254,.5339;-.3135,3.2079,.1066;-1.578,3.6118,.5389;4.0806,-.4011,-.258;4.0833,-1.1262,.9394;5.2084,-.4352,-1.0911;1.858,.7008,-.0343;-3.6805,-.7678,-.1389;5.2122,-1.8675,1.2897;6.3248,-1.1812,-.7295;6.3358,-1.9018,.4662;-5.2022,-2.609,-.2059;-6.6757,-2.8465,.0308;-1.0405,-.0119,-.7182;-3.6246,3.0489,.8753;.5347,3.8804,.1073;-1.7287,4.627,.8862;-4.4744,1.0106,.3868;3.0738,.7728,-1.6316;3.2203,-1.1171,1.5867;5.2044,.1253,-2.0201;5.2037,-2.4253,2.2194;7.1882,-1.1961,-1.3849;7.2065,-2.4817,.7489;-4.5814,-3.1791,.4877;-4.9089,-2.8546,-1.2283;-6.8969,-3.9052,-.1275;-7.2836,-2.2604,-.6627;-6.9549,-2.5858,1.0545; 0.4589521 0.1074903 0.0911324 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= 1002 RedAO= T EigKep= 1.07D-06 NBF= 1002 NBsUse= 1001 1.00D-06 EigRej= 8.04D-07 NBFU= 1001 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= 1067 1067 1067 1067 1067 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 1 1 -1030.13725445827 -1030.20420770913 -0.066953250864 -1030.20426511686 -0.000057407733 -1030.20452433925 -0.000259222388 -1030.20454019607 -0.000015856816 -1030.20454428951 -0.000004093441 -1030.20454452540 -0.000000235893 -1030.20454454215 -0.000000016743 -1030.20454454343 -0.000000001288 -1030.20454454367 -0.000000000239 -1030.20454454366 0.000000000011 -1030.20454454371 -0.000000000052 -1030.20454454 12 1.025561890928e+03 -5.676592310119e+03 1.985259567873e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 3774873600 LenX= 3772273242 LenY= 3770986152 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. PT25111.600S 2022-09-10T17:09:06.000 -19.18335 -19.17175 -19.12026 -19.11507 -14.36465 -14.36195 -10.34221 -10.33581 -10.24471 -10.23627 -10.23050 -10.22408 -10.18401 -10.18051 -10.18000 -10.17823 -10.17767 -10.17754 -10.17722 -10.17524 -10.17180 -10.15847 -1.12721 -1.11810 -1.03954 -1.02742 -0.96265 -0.95885 -0.86536 -0.85462 -0.78369 -0.77123 -0.75412 -0.75331 -0.74451 -0.67565 -0.66387 -0.63157 -0.62189 -0.61208 -0.58754 -0.58536 -0.56892 -0.55321 -0.53712 -0.51975 -0.50619 -0.50181 -0.49876 -0.49078 -0.47687 -0.47000 -0.45532 -0.45149 -0.44729 -0.44001 -0.43948 -0.43112 -0.42355 -0.41857 -0.39515 -0.39225 -0.39021 -0.38283 -0.37365 -0.36660 -0.36439 -0.36059 -0.35188 -0.33462 -0.32702 -0.32465 -0.31502 -0.30669 -0.30124 -0.26456 -0.26381 -0.23716 -0.23426 -0.02744 -0.02635 -0.02111 -0.02045 0.00161 0.00889 0.01751 0.02226 0.02650 0.02970 0.03441 0.03579 0.03782 0.04021 0.04385 0.04815 0.04861 0.04967 0.05495 0.05940 0.06226 0.06378 0.07574 0.07632 0.07818 0.08239 0.08506 0.08946 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1.11514 1.12256 1.12419 1.12541 1.13001 1.13340 1.14139 1.14611 1.15011 1.15183 1.16095 1.16390 1.17067 1.17166 1.18146 1.18445 1.19098 1.19192 1.19895 1.20200 1.20408 1.20747 1.21407 1.22048 1.22361 1.22444 1.23108 1.23569 1.23852 1.24039 1.24599 1.24998 1.25155 1.26321 1.26485 1.26648 1.26798 1.27846 1.27890 1.28166 1.28245 1.28570 1.29115 1.29865 1.30292 1.30936 1.31099 1.31638 1.32327 1.32745 1.32922 1.33393 1.33896 1.34426 1.34673 1.35170 1.35331 1.35634 1.36238 1.36669 1.36760 1.37556 1.37879 1.38584 1.39270 1.39486 1.39736 1.40318 1.40960 1.41529 1.41813 1.42453 1.43269 1.43739 1.44475 1.44641 1.45613 1.46714 1.46947 1.47402 1.47873 1.48179 1.48340 1.48446 1.49026 1.49337 1.50243 1.50751 1.51261 1.51572 1.51927 1.52262 1.53615 1.54234 1.54910 1.55265 1.56391 1.57251 1.57679 1.58653 1.59148 1.60329 1.60578 1.62008 1.62778 1.63044 1.64544 1.65616 1.65960 1.67644 1.68584 1.70044 1.70210 1.71285 1.71676 1.72640 1.73150 1.74125 1.74869 1.75638 1.79221 1.80421 1.81346 1.82106 1.83834 1.85376 1.85911 1.86738 1.87829 1.88918 1.89249 1.89622 1.90701 1.91388 1.91981 1.92529 1.93284 1.95192 1.96404 1.97012 1.98443 2.00149 2.00886 2.01546 2.01813 2.02362 2.02961 2.03935 2.04553 2.04563 2.04923 2.06200 2.06530 2.07265 2.09353 2.10858 2.11818 2.12649 2.13501 2.14563 2.14870 2.15954 2.16449 2.16654 2.18056 2.20762 2.21927 2.22470 2.24322 2.27029 2.27309 2.30281 2.31293 2.32837 2.33394 2.36145 2.37488 2.37951 2.38651 2.39093 2.41507 2.42779 2.43399 2.43957 2.45141 2.45787 2.46139 2.47169 2.48017 2.49410 2.49871 2.51133 2.55201 2.55709 2.57478 2.58801 2.61061 2.61681 2.62257 2.63151 2.65411 2.67137 2.69779 2.70637 2.71294 2.73152 2.74291 2.75598 2.76065 2.76971 2.78069 2.78854 2.79225 2.79981 2.80637 2.80838 2.80925 2.82279 2.82741 2.83962 2.84456 2.84670 2.85438 2.86018 2.86842 2.86881 2.87605 2.88226 2.88587 2.89287 2.89395 2.89782 2.90256 2.90488 2.91222 2.91846 2.92043 2.93875 2.94416 2.96059 2.96892 2.97681 2.97910 2.98781 2.99350 3.00982 3.01982 3.02215 3.02656 3.03921 3.04086 3.05050 3.05972 3.06956 3.07886 3.08843 3.09689 3.10399 3.11365 3.12414 3.13119 3.14055 3.15906 3.17682 3.20208 3.20415 3.20716 3.21218 3.22445 3.22880 3.23288 3.24633 3.25246 3.25743 3.26113 3.26299 3.26555 3.28091 3.29305 3.30074 3.31124 3.31321 3.31431 3.32020 3.33126 3.34465 3.36189 3.36366 3.37287 3.37368 3.38303 3.38966 3.39900 3.40392 3.40604 3.41160 3.42861 3.43935 3.44470 3.46234 3.47589 3.49318 3.49751 3.50891 3.51712 3.52637 3.53430 3.54548 3.55451 3.56777 3.57932 3.59469 3.59931 3.60725 3.61172 3.61711 3.62519 3.62657 3.63678 3.64292 3.65111 3.65713 3.66762 3.67078 3.68397 3.69598 3.70465 3.71913 3.73570 3.74395 3.75030 3.75179 3.75973 3.76629 3.77621 3.78205 3.78286 3.79140 3.80366 3.80885 3.81010 3.82628 3.83706 3.84086 3.87110 3.87947 3.89035 3.89702 3.90157 3.91637 3.94153 3.95487 3.96881 3.98256 3.99809 4.03113 4.04417 4.04896 4.05758 4.06917 4.08292 4.09078 4.10684 4.11314 4.13082 4.13714 4.15582 4.17014 4.17881 4.18246 4.19120 4.20045 4.22883 4.23513 4.24251 4.25158 4.26548 4.27890 4.28620 4.29491 4.30354 4.30783 4.31492 4.32025 4.33038 4.33157 4.33526 4.34752 4.35527 4.35744 4.36595 4.37121 4.39222 4.40077 4.41817 4.42990 4.44715 4.45647 4.45766 4.45979 4.46410 4.48039 4.48688 4.49622 4.50643 4.52962 4.52983 4.53675 4.54404 4.55378 4.55530 4.56842 4.57359 4.58491 4.59807 4.61254 4.63127 4.64513 4.64868 4.65828 4.68172 4.68759 4.69664 4.70240 4.72699 4.74119 4.74438 4.74934 4.78117 4.78976 4.82577 4.82789 4.85888 4.87198 4.88651 4.91373 4.92783 4.97978 4.98788 5.02003 5.03183 5.04934 5.08693 5.10584 5.12220 5.13245 5.15976 5.16317 5.18435 5.20825 5.22562 5.23271 5.24016 5.27661 5.29430 5.32945 5.34790 5.36600 5.37935 5.39965 5.40160 5.45803 5.46704 5.53019 5.54538 5.57097 5.57987 5.59104 5.59686 5.60932 5.61149 5.61637 5.63785 5.69456 5.69963 5.74260 5.75309 5.76463 5.81048 5.83633 5.85915 5.89656 5.91721 5.94017 5.94618 5.95125 5.96927 5.99221 6.00604 6.03033 6.04701 6.07655 6.07889 6.15206 6.19235 6.23733 6.28827 6.30195 6.32010 6.33414 6.37944 6.41080 6.41784 6.59658 6.67772 6.68722 6.73908 6.79549 6.99104 7.03866 7.08129 7.08553 7.08824 7.11846 7.13155 7.13934 7.14554 7.15516 7.15803 7.18697 7.19336 7.19901 7.22901 7.23416 7.24513 7.30097 7.30740 7.31538 7.32223 7.32689 7.33958 7.35161 7.35192 7.35795 7.37390 7.37609 7.39714 7.41829 7.42529 7.42793 7.43840 7.44428 7.44788 7.47813 7.49154 7.49884 7.50784 7.54664 7.58605 7.58998 7.62273 7.62818 7.64668 7.65221 7.68697 7.72789 7.77559 7.85480 7.85917 7.88054 7.90515 7.93049 7.94523 7.95126 7.95951 7.96819 7.97388 7.99078 8.00600 8.02174 8.05116 8.07988 8.10760 8.15322 8.21063 8.21974 8.27766 8.28040 8.29157 8.30185 8.30829 8.32079 8.36350 8.43865 8.44913 8.47287 8.49010 8.56377 8.61968 8.71695 9.37851 9.38163 10.33707 10.34026 10.61986 10.62430 10.80735 10.82004 11.23622 11.24457 11.40650 11.41019 14.37971 14.40339 14.40675 14.43206 14.45646 14.46838 14.48744 14.50334 14.51696 14.59470 14.66814 14.68262 14.80449 14.83726 14.97717 14.99592 15.09415 15.11761 15.19181 15.20527 23.99906 24.10267 24.25574 24.51686 24.94558 24.95797 24.98532 25.00876 25.16105 25.18382 25.37040 25.38630 25.40942 25.43136 25.79525 25.80724 36.15392 36.16540 50.22945 50.24034 50.47555 50.49222 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O O O O N N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.750721 -0.595607 -0.761542 -0.795964 -0.943059 -0.908560 1.026696 0.954379 -0.543930 -1.008933 -0.242035 0.158512 0.696878 0.025309 -0.683003 1.076458 1.226722 -0.140925 -0.065556 -0.297190 0.146638 -0.466363 0.191597 0.157652 0.163859 0.158630 0.298906 0.307837 0.177569 0.153335 0.155179 0.156036 0.157584 0.169502 0.169659 0.161434 0.156653 0.156363 -0.00000 -2.7485 2.1696 -2.2804 4.1787 -79.7655 -113.5901 -127.2139 -0.3944 -13.9000 -1.8563 27.0910 -6.7336 -20.3574 -0.3944 -13.9000 -1.8563 -106.6686 25.0405 -14.7809 -65.1886 -62.2461 -33.8511 6.9850 -12.4098 23.2325 -31.2749 -10491.2464 -2497.5914 -470.7322 67.0465 -256.1813 171.2096 45.6488 -36.1283 -29.7429 -2117.7619 -1992.6467 -543.3922 -44.6746 10.1818 18.6264 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS26 APULGAR 2022-09-10T00:00:00.000 0 Single Point desmedipham CONF28 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1030.2045445 RMSD=1.745e-09 Dipole=-1.1001518,0.9242282,-0.7989189 Quadrupole=20.0406052,-4.7942016,-15.2464036,1.2292964,-10.4129746,-0.4734016 PG=C01 [X(C16H16N2O4)] 0 1.0303294235 1.5466223809 -0.6854947474 0 -4.9532550396 -1.3239682745 -0.1009628878 0 1.5206716795 0.230856861 1.1171751229 0 -2.7484045995 -1.5463921583 -0.6049167243 0 -3.6351771052 0.439647165 0.1691738069 0 2.9547104123 0.4393447716 -0.6803440457 0 -2.5166143552 1.2900058573 0.236007808 0 -0.2225258684 1.8689889939 -0.137219754 0 -1.253385604 0.9460395683 -0.2561553398 0 -2.7105253549 2.5529702796 0.819278798 0 -0.3874065861 3.1183855981 0.437826608 0 -1.6563936986 3.4524094517 0.9141918565 0 4.0656271798 -0.3550318843 -0.3186576741 0 4.0865949367 -1.201967187 0.7957396048 0 5.1896794962 -0.2816031855 -1.1542697358 0 1.8257042906 0.6783081393 0.0268491161 0 -3.6874387232 -0.8675356322 -0.2141858017 0 5.2297277357 -1.9561977636 1.0625509205 0 6.3203277089 -1.0419355971 -0.8767054157 0 6.3496309059 -1.8840321329 0.2364177225 0 -5.1779596766 -2.7177412788 -0.4698446808 0 -6.6459232523 -3.0045136557 -0.2548470362 0 -1.0635638396 -0.0090349343 -0.7190787049 0 -3.6914753526 2.8216707497 1.1959332427 0 0.449225841 3.8017132028 0.5065808931 0 -1.8226082336 4.4226512133 1.366903628 0 -4.5088276114 0.8315122632 0.4982996077 0 3.0321307948 0.9390750049 -1.5578595606 0 3.2268371079 -1.2760330944 1.4432114013 0 5.1715019379 0.3733557762 -2.0190034553 0 5.235318488 -2.6087826107 1.928389818 0 7.1805819899 -0.9727591618 -1.5327440301 0 7.2314364189 -2.4752104178 0.4537619167 0 -4.5440540706 -3.3467948518 0.1578535006 0 -4.8855964041 -2.8493218028 -1.513347509 0 -6.8498974125 -4.0443407408 -0.5230313672 0 -7.2671535027 -2.3593666966 -0.8808630399 0 -6.9244900664 -2.8578861432 0.791543488