Gaussian 16 GINC-HAMILTON22 APULGAR Optimization kresoxim-methyl CONF6 water EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 42 42 83 83 620 (5D, 7F) 6-311+G(d,p) 120 120 C1[X(C18H19NO4)] C1[X(C18H19NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 294.1968999999998 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2235,-1.2362,.5341;-.5388,1.7234,-1.0847;-.7026,-.124,3.0229;.4748,2.8454,.5607;-.2558,.8738,2.2468;-1.2128,-1.5755,.3339;.146,-2.1345,.6787;-1.578,-.2381,.507;-2.1641,-2.4702,-.1495;1.5889,-.808,-.7;-2.8757,.1684,.1985;2.6368,.1247,-.7188;-.6606,.7949,1.0405;-3.4564,-2.0648,-.4385;-3.8158,-.7364,-.2637;.9937,-1.2353,-1.8808;3.0429,.6239,-1.9491;3.3019,.5548,.5542;1.4244,-.7155,-3.0963;2.4436,.2198,-3.1372;-.1719,1.9042,.1683;-.1432,2.7121,-2.039;-.1821,-.0134,4.3422;.1624,-2.4267,1.7304;.3212,-3.047,.0992;-1.8811,-3.5045,-.3051;-3.1541,1.2063,.3342;-4.1767,-2.7823,-.8086;-4.82,-.4042,-.49;.1944,-1.9635,-1.8795;3.8502,1.3463,-1.9752;2.624,1.0998,1.2131;3.6796,-.2964,1.1231;4.1474,1.2076,.3414;.9505,-1.0502,-4.0098;2.7768,.6292,-4.0815;-.5113,2.3623,-2.9986;.9403,2.8137,-2.0817;-.5919,3.6785,-1.81;-.6262,-.8301,4.9062;-.4618,.9349,4.8027;.9033,-.1202,4.3514; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6500024/Gau-1926613.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6500024/" chk=opt-b3lyp-pople.chk #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 kresoxim-methyl CONF6 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4103 1.3564 1.3181 1.43 1.3408 1.4226 1.2075 1.2748 1.5092 1.3972 1.3925 1.0916 1.095 1.3945 1.4809 1.3849 1.0836 1.403 1.3897 1.3842 1.0831 1.3885 1.4993 1.4934 1.3872 1.0819 1.0817 1.3904 1.0813 1.3907 1.0836 1.0913 1.0913 1.0891 1.3838 1.0821 1.0818 1.0856 1.0891 1.0898 1.0873 1.0907 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.0093 117.5517 110.9204 113.3202 124.1673 117.1546 118.6501 115.3746 104.9366 110.7518 109.4315 109.3792 106.5256 119.6606 123.3941 116.9289 121.4568 118.993 119.5498 115.0408 124.1005 120.8586 121.0234 119.3913 119.5814 117.992 120.7104 121.2951 125.5043 113.7514 120.6903 119.7242 119.901 120.3718 119.4736 119.9741 120.5516 119.682 121.5124 118.8047 121.7689 118.612 119.619 112.3555 111.8607 110.5156 106.8435 107.5138 107.5012 120.4402 119.1213 120.4384 119.2446 120.1984 120.5558 124.3965 111.2387 124.3648 105.8554 111.4589 111.0384 109.4321 109.3854 109.5855 105.8539 111.4296 111.3685 109.2275 109.1797 109.6775 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 36 -67.7264 171.7694 57.1939 177.508 -2.4041 -0.0834 179.8615 178.167 59.2692 -63.2172 177.867 177.6549 59.0199 -63.8002 2.4889 179.8162 -31.4074 86.6151 -157.0366 150.5492 -91.4283 24.92 -177.8464 0.6363 0.1698 178.6524 177.1626 -3.0878 -0.9927 178.7569 0.7291 -179.9936 -177.85 1.4273 -70.5601 112.2848 107.961 -69.1941 0.9162 -179.7111 -178.832 0.5407 -178.7734 1.7907 1.1419 -178.2941 178.7469 -0.9211 -1.1604 179.1716 -0.8146 179.4865 179.9094 0.2105 -0.21 179.8876 179.2224 -0.68 -65.1324 55.0384 174.7804 115.4506 -124.3787 -4.6367 175.4813 -4.5739 -7.0488 172.8961 -0.0031 179.694 -179.3729 0.3243 0.2268 -179.6309 179.9038 0.0461 -0.696 179.6835 179.2055 -0.4151 0.687 -179.6938 -179.4572 0.162 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 643 A 620 A 980 643 2052.3170232926 42 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= 620 RedAO= T EigKep= 2.20D-06 NBF= 620 NBsUse= 615 1.00D-06 EigRej= 9.92D-07 NBFU= 615 Berny optimization. local minimum Step number 25 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00247 0.00387 0.00763 0.01020 0.01079 0.01293 0.01537 0.01599 0.01779 0.01863 0.01984 0.02099 0.02172 0.02193 0.02220 0.02230 0.02236 0.02242 0.02249 0.02255 0.02268 0.02271 0.02280 0.02296 0.02333 0.02382 0.02904 0.03981 0.05375 0.05641 0.06491 0.07172 0.07260 0.07820 0.08399 0.10252 0.10319 0.10791 0.10811 0.11942 0.14086 0.15223 0.15906 0.15964 0.15997 0.15999 0.16000 0.16000 0.16001 0.16003 0.16005 0.16010 0.16015 0.16054 0.16076 0.16099 0.16130 0.16330 0.21357 0.21986 0.22039 0.22439 0.22506 0.23388 0.24022 0.24512 0.24681 0.24866 0.25005 0.25083 0.25224 0.25341 0.26413 0.26874 0.28757 0.31185 0.32362 0.33819 0.34292 0.34533 0.34661 0.34710 0.34735 0.34765 0.34812 0.34867 0.34923 0.35093 0.35133 0.35330 0.35562 0.35573 0.35597 0.35649 0.35747 0.35769 0.35787 0.35895 0.38606 0.40714 0.41608 0.42468 0.42876 0.42984 0.43074 0.45786 0.46358 0.47196 0.47400 0.47570 0.47633 0.47994 0.48809 0.51454 0.56236 0.61028 0.66289 0.78667 0.88507 1.07215 -5.74796789e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.71978 2.60038 2.51725 2.73947 2.59781 2.72403 2.29935 2.42449 2.86035 2.65241 2.63987 2.06227 2.06554 2.64203 2.81332 2.63305 2.05021 2.66223 2.63673 2.63189 2.04911 2.63431 2.84386 2.83619 2.63372 2.04840 2.04806 2.64080 2.04147 2.64082 2.05075 2.06536 2.06860 2.06239 2.62840 2.04904 2.04833 2.05372 2.05874 2.06084 2.05835 2.06351 2.06353 2.09676 2.03864 1.92709 1.96964 2.12657 2.08424 2.07218 1.99448 1.80989 1.92183 1.91683 1.92607 1.88908 2.09591 2.12776 2.05948 2.11452 2.07686 2.09174 2.00453 2.16779 2.11085 2.10361 2.08208 2.09747 2.05965 2.10050 2.12300 2.18767 1.99076 2.10463 2.09141 2.09256 2.09913 2.08850 2.09250 2.10218 2.08839 2.11228 2.08245 2.12451 2.06859 2.09007 1.94556 1.94010 1.93146 1.86314 1.89064 1.89044 2.10081 2.07989 2.10248 2.08205 2.09739 2.10375 2.16565 1.93340 2.18403 1.83521 1.91930 1.91651 1.92992 1.93367 1.92727 1.83240 1.92698 1.92498 1.92352 1.92310 1.93069 -1.23412 2.96286 0.94504 3.13737 0.00193 0.04311 -3.08325 3.06421 0.98617 -1.13794 3.10366 3.12603 1.05323 -1.08587 0.02879 -3.12974 -0.79716 1.22786 -2.97408 2.36588 -1.89228 0.18897 -3.13735 -0.00469 -0.01707 3.11559 3.11979 -0.03396 -0.00101 3.12842 0.02240 -3.12635 -3.11061 0.02383 -1.30319 1.85637 1.82965 -1.29398 0.01400 3.14121 -3.11532 0.01188 -3.12057 0.01222 0.01509 -3.13530 3.12064 -0.00844 -0.01444 3.13966 -0.00931 3.13548 3.13951 0.00111 -0.00464 3.13279 -3.13731 0.00011 -1.02328 1.05311 -3.12863 2.10918 -2.09761 0.00384 2.95434 -0.17183 -0.20330 2.95372 -0.00879 3.12960 -3.13593 0.00245 0.00305 -3.13461 3.13235 -0.00531 -0.00638 3.13579 3.13943 -0.00158 0.00720 -3.13497 -3.13838 0.00264 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00000 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 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 -0.00001 0.00000 0.00003 0.00006 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -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 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00009 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0.00024 0.00001 -0.00000 0.00002 0.00001 -0.00009 -0.00007 -0.00005 -0.00004 0.00008 0.00009 0.00004 0.00005 -0.00003 -0.00002 -0.00001 -0.00001 0.00002 0.00002 0.00001 0.00001 0.00010 0.00009 0.00009 0.00012 0.00010 0.00011 -0.00030 -0.00036 -0.00029 -0.00035 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00002 -0.00002 -0.00002 -0.00001 -0.00001 2.71976 2.60036 2.51723 2.73945 2.59782 2.72401 2.29935 2.42449 2.86035 2.65240 2.63987 2.06227 2.06554 2.64203 2.81332 2.63305 2.05021 2.66223 2.63673 2.63189 2.04910 2.63431 2.84386 2.83619 2.63372 2.04840 2.04806 2.64080 2.04147 2.64082 2.05075 2.06536 2.06860 2.06239 2.62839 2.04904 2.04833 2.05372 2.05875 2.06084 2.05835 2.06352 2.06353 2.09675 2.03864 1.92708 1.96964 2.12658 2.08423 2.07218 1.99447 1.80989 1.92185 1.91682 1.92607 1.88908 2.09591 2.12780 2.05944 2.11453 2.07686 2.09173 2.00453 2.16779 2.11084 2.10362 2.08208 2.09747 2.05965 2.10049 2.12301 2.18771 1.99075 2.10461 2.09140 2.09255 2.09914 2.08849 2.09250 2.10219 2.08839 2.11229 2.08244 2.12451 2.06859 2.09008 1.94556 1.94010 1.93146 1.86313 1.89064 1.89044 2.10081 2.07988 2.10248 2.08205 2.09739 2.10375 2.16564 1.93341 2.18402 1.83521 1.91930 1.91651 1.92992 1.93367 1.92726 1.83241 1.92699 1.92499 1.92351 1.92309 1.93068 -1.23419 2.96279 0.94497 3.13739 0.00191 0.04319 -3.08323 3.06420 0.98615 -1.13795 3.10365 3.12624 1.05344 -1.08567 0.02875 -3.12977 -0.79713 1.22788 -2.97405 2.36589 -1.89229 0.18896 -3.13739 -0.00470 -0.01708 3.11561 3.11982 -0.03395 -0.00102 3.12839 0.02243 -3.12634 -3.11061 0.02381 -1.30296 1.85659 1.82991 -1.29373 0.01402 3.14120 -3.11530 0.01189 -3.12066 0.01215 0.01504 -3.13534 3.12073 -0.00835 -0.01440 3.13971 -0.00933 3.13546 3.13949 0.00110 -0.00462 3.13280 -3.13730 0.00012 -1.02318 1.05320 -3.12853 2.10930 -2.09751 0.00395 2.95404 -0.17219 -0.20359 2.95337 -0.00878 3.12960 -3.13591 0.00247 0.00304 -3.13462 3.13234 -0.00533 -0.00637 3.13580 3.13945 -0.00157 0.00718 -3.13499 -3.13839 0.00263 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.001458 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.473939e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4392 1.3761 1.3321 1.4497 1.3747 1.4415 1.2168 1.283 1.5136 1.4036 1.397 1.0913 1.093 1.3981 1.4887 1.3934 1.0849 1.4088 1.3953 1.3927 1.0843 1.394 1.5049 1.5008 1.3937 1.084 1.0838 1.3975 1.0803 1.3975 1.0852 1.0929 1.0947 1.0914 1.3909 1.0843 1.0839 1.0868 1.0894 1.0906 1.0892 1.092 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.1357 116.8056 110.4139 112.8519 121.8432 119.4184 118.7272 114.2754 103.6991 110.1129 109.8262 110.3557 108.236 120.0869 121.9118 117.9994 121.1533 118.9951 119.8479 114.8512 124.2052 120.9426 120.5281 119.2942 120.1765 118.0091 120.3497 121.6392 125.3443 114.0619 120.5866 119.8287 119.8948 120.2713 119.662 119.8915 120.4463 119.6558 121.025 119.3154 121.7257 118.5216 119.7522 111.4723 111.1593 110.6644 106.7499 108.3255 108.3144 120.3675 119.1686 120.4635 119.2926 120.1715 120.5358 124.0825 110.7756 125.1356 105.1496 109.9676 109.8078 110.5766 110.7911 110.4247 104.9888 110.4076 110.2932 110.2097 110.1853 110.6205 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 -70.7099 169.7591 54.1469 179.7579 0.1104 2.4701 -176.6573 175.5663 56.5032 -65.1992 177.8266 179.1082 60.3454 -62.2159 1.6496 -179.3208 -45.6742 70.351 -170.4022 135.5552 -108.4196 10.8272 -179.7568 -0.2685 -0.978 178.5103 178.7511 -1.9458 -0.058 179.2451 1.2834 -179.1268 -178.2246 1.3652 -74.6672 106.3621 104.8314 -74.1394 0.8024 179.9778 -178.4948 0.6806 -178.7956 0.7002 0.8646 -179.6396 178.7997 -0.4835 -0.8274 179.8894 -0.5333 179.6495 179.8805 0.0634 -0.2657 179.4955 -179.7547 0.0065 -58.6298 60.3385 -179.2572 120.8473 -120.1843 0.22 169.2712 -9.845 -11.6482 169.2355 -0.5034 179.3127 -179.6756 0.1405 0.175 -179.5996 179.4705 -0.3042 -0.3654 179.6677 179.8763 -0.0907 0.4126 -179.6206 -179.8157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0502306608 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 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7.697156 7.467526 6.823684 8.171053 4.865878 5.194963 6.418449 8.961683 9.527614 7.843183 6.960615 7.437464 1.788761 1.795734 0.000000 C18H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4856,.2288,-1.5671;-.5395,.5035,1.8149;3.0356,1.2529,-.8843;.1258,2.649,1.6539;2.0519,1.7959,-.0923;1.2329,-1.3173,-.6673;.5825,-.6842,-1.8785;1.594,-.5618,.4591;1.5075,-2.687,-.6732;-1.6816,-.2472,-1.0808;2.1976,-1.1837,1.5562;-2.6463,.7429,-.809;1.3645,.9076,.5278;2.1287,-3.3024,.4116;2.4706,-2.5493,1.5334;-1.9546,-1.5965,-.8534;-3.874,.3355,-.2892;-2.3405,2.1937,-1.0668;-3.1956,-1.9726,-.3326;-4.158,-1.0107,-.0443;.2715,1.4704,1.3886;-1.6885,.9121,2.5986;3.7404,2.2913,-1.5935;1.3082,-.0628,-2.4059;.2286,-1.4559,-2.567;1.2191,-3.2775,-1.5365;2.4583,-.5902,2.4254;2.3318,-4.3668,.3854;2.944,-3.0198,2.3873;-1.2165,-2.3569,-1.063;-4.6202,1.092,-.0689;-1.4678,2.5256,-.4989;-2.1143,2.368,-2.1236;-3.1893,2.8213,-.7898;-3.397,-3.0228,-.1528;-5.1192,-1.2989,.3655;-2.2521,-.0005,2.7736;-2.286,1.6294,2.0369;-1.3566,1.3488,3.5412;4.5006,1.77,-2.1738;4.2103,2.9815,-.8899;3.0588,2.8252,-2.2589; 0.3571221 0.2380130 0.2016044 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 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= 620 RedAO= T EigKep= 1.14D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.23D-07 NBFU= 616 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= 641 641 641 641 641 MxSgAt= 42 MxSgA2= 42. 1 9.61831864e-01 -1.53015527e+00 -6.98373648e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005644035 0.001854562 0.011523760 -0.005300538 -0.006222691 -0.007976981 -0.007819680 -0.015012667 0.005277415 0.009784888 0.014303375 0.003514297 0.009397690 0.013794616 0.001024070 0.000851822 -0.001886027 0.000519455 -0.006052916 -0.009837581 0.002508307 0.000324981 0.000188554 0.001831825 0.000658120 -0.004788898 -0.000785504 0.003056571 0.001924785 -0.006745135 -0.002681678 0.004956782 0.000144557 0.002089125 0.001123615 0.001785714 -0.002364553 0.000611605 -0.009856258 -0.003242587 -0.003674273 -0.001771615 -0.004541929 0.001748298 -0.001110600 -0.004087986 -0.004505779 -0.001722800 0.003357583 0.003399538 -0.000842228 0.002653288 0.002030668 0.002552175 -0.002465198 -0.001481135 -0.004047060 0.001957751 0.001887755 -0.003986760 -0.003888063 -0.007213454 0.006283784 0.002657415 0.007483704 -0.009377732 0.003539263 -0.000797951 0.012681337 0.000198373 0.001679072 0.001214833 0.000802701 0.000645574 -0.000903105 0.000482034 -0.000968000 -0.000125248 0.000603909 0.001118582 -0.000008069 -0.001058414 -0.000999253 -0.000557297 -0.001401847 0.000529785 -0.000340959 -0.000020462 0.000441734 0.001238821 0.000791606 0.000841904 0.000171732 -0.002769345 0.000073565 0.000409760 -0.000463878 -0.002316268 0.000645902 0.001180936 0.001368049 -0.000916394 -0.000738250 -0.000407038 -0.001338790 0.000396033 0.000711419 -0.001276916 -0.000739013 -0.001653849 -0.000675578 0.001214547 -0.001437815 0.002218855 -0.000937158 0.000348616 0.002385564 -0.001290240 -0.001624544 -0.000254484 -0.001262990 0.001865860 -0.001095593 0.001484056 -0.000104792 -0.002217055 0.015012667 0.004243013 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1053.28526426565 -1053.28526520763 -0.000000941979 -1053.28526518486 0.000000022769 -1053.28526522389 -0.000000039028 -1053.28526522430 -0.000000000412 -1053.28526522429 0.000000000013 -1053.28526522437 -0.000000000080 -1053.28526522445 -0.000000000076 -1053.28526522 8 1.048920929739e+03 -6.501254177769e+03 2.377633265301e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414738432 LenY= 1414324340 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) PT200068.300S Mon Oct 7 21:31:28 2024 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.073860 0.040212 0.107463 -0.322608 -0.148273 0.562137 -0.571807 0.232893 -0.076106 -0.037375 -0.173850 0.269057 -0.473493 -0.327442 -0.391955 -0.107477 -0.274828 -0.590304 -0.324183 -0.216331 0.049887 -0.244085 -0.260866 0.227083 0.192450 0.155143 0.160475 0.166198 0.167187 0.185810 0.149355 0.182516 0.177252 0.163906 0.158654 0.155512 0.189469 0.191843 0.188425 0.187753 0.177200 0.176960 -0.00000 -19.19014 -19.18530 -19.15786 -19.12974 -14.39237 -10.32498 -10.24010 -10.23378 -10.22994 -10.22058 -10.21559 -10.20055 -10.19529 -10.18420 -10.18084 -10.18034 -10.18026 -10.17985 -10.17284 -10.17103 -10.17061 -10.16657 -10.15812 -1.12867 -1.11841 -1.06847 -1.03846 -0.90885 -0.86887 -0.85736 -0.78840 -0.77516 -0.77012 -0.74942 -0.74442 -0.70362 -0.69716 -0.67887 -0.64285 -0.61750 -0.61356 -0.59556 -0.58230 -0.56761 -0.54536 -0.53368 -0.52267 -0.50346 -0.49772 -0.49172 -0.48827 -0.48288 -0.47608 -0.47058 -0.45799 -0.45106 -0.44436 -0.43514 -0.42634 -0.42413 -0.41666 -0.41523 -0.40752 -0.39726 -0.38751 -0.38525 -0.38266 -0.37563 -0.37251 -0.36695 -0.35863 -0.35594 -0.34928 -0.33090 -0.32692 -0.32255 -0.31063 -0.30279 -0.27600 -0.26351 -0.26034 -0.25129 -0.22658 -0.07307 -0.03117 -0.02475 -0.01174 -0.00347 0.00510 0.01523 0.01675 0.01977 0.02984 0.03426 0.03541 0.03596 0.04206 0.04667 0.04883 0.05237 0.05686 0.05734 0.06230 0.06670 0.06759 0.07727 0.07997 0.08164 0.08314 0.08742 0.09237 0.09510 0.10057 0.10455 0.10777 0.11098 0.11375 0.11769 0.11966 0.12650 0.12927 0.13125 0.13603 0.13925 0.14000 0.14159 0.14525 0.14707 0.15056 0.15588 0.15906 0.16192 0.16423 0.16646 0.16907 0.17152 0.17531 0.17680 0.18371 0.18554 0.18625 0.19064 0.19196 0.19452 0.19523 0.19938 0.20327 0.20563 0.20890 0.21087 0.21440 0.21641 0.21839 0.21991 0.22202 0.22310 0.22711 0.22852 0.23395 0.23508 0.24097 0.24218 0.24416 0.24949 0.25032 0.25326 0.25557 0.25715 0.26078 0.26528 0.27105 0.27323 0.27586 0.28002 0.28376 0.28920 0.29418 0.29488 0.29961 0.30049 0.30251 0.30311 0.30647 0.31246 0.31614 0.31935 0.32354 0.32897 0.33130 0.33842 0.34288 0.34531 0.34779 0.35084 0.35623 0.35731 0.36417 0.36607 0.36957 0.37597 0.37925 0.38048 0.38363 0.38843 0.39102 0.39504 0.40664 0.41734 0.42107 0.42600 0.43190 0.43255 0.44979 0.46213 0.47026 0.47472 0.48238 0.48457 0.49636 0.49970 0.51056 0.51540 0.52336 0.53126 0.53437 0.53936 0.54492 0.55317 0.55501 0.55933 0.56367 0.56867 0.57315 0.57895 0.58232 0.58357 0.58578 0.59414 0.60492 0.60796 0.61107 0.61440 0.62845 0.64042 0.64167 0.64747 0.65367 0.65688 0.66154 0.66985 0.68204 0.68231 0.68691 0.69482 0.69737 0.70067 0.70754 0.71081 0.71224 0.71689 0.71833 0.72363 0.72428 0.73185 0.73866 0.74699 0.75254 0.75576 0.75698 0.76338 0.76684 0.77322 0.77798 0.78547 0.79297 0.79400 0.80056 0.80521 0.80893 0.82440 0.82757 0.83379 0.84463 0.85206 0.85493 0.85816 0.86671 0.87203 0.88058 0.89127 0.90251 0.91324 0.91939 0.93477 0.94278 0.95047 0.95308 0.95530 0.96858 0.97742 0.98285 0.99536 1.00835 1.01522 1.02526 1.03062 1.03313 1.03896 1.04447 1.04848 1.05490 1.05916 1.06778 1.07904 1.09208 1.09440 1.11433 1.11646 1.12519 1.13115 1.14021 1.15051 1.15859 1.16556 1.17674 1.18250 1.20267 1.20691 1.21561 1.23089 1.24214 1.24679 1.26130 1.27746 1.29481 1.30864 1.31584 1.32265 1.34320 1.36516 1.37101 1.38998 1.40271 1.41156 1.41697 1.43040 1.43536 1.44709 1.45195 1.45880 1.47859 1.48812 1.49524 1.50188 1.51478 1.52462 1.52727 1.53627 1.54183 1.54586 1.55473 1.56125 1.56357 1.57042 1.57316 1.58014 1.58197 1.58370 1.59322 1.59685 1.60030 1.60444 1.61418 1.62520 1.63672 1.64099 1.65616 1.66275 1.66538 1.67305 1.67968 1.68967 1.69944 1.70543 1.71858 1.72167 1.73923 1.74180 1.75268 1.75752 1.76872 1.77298 1.77957 1.78199 1.78891 1.79893 1.80878 1.81228 1.82239 1.82524 1.83539 1.84016 1.84812 1.86698 1.87221 1.87526 1.88959 1.90084 1.90374 1.91625 1.92615 1.93384 1.94153 1.94634 1.95351 1.96103 1.96927 1.97456 1.97701 1.99105 1.99241 2.00147 2.00982 2.02819 2.02969 2.04034 2.05195 2.06418 2.07989 2.08268 2.10842 2.11142 2.12570 2.13996 2.14665 2.15880 2.16829 2.17172 2.18914 2.19803 2.21972 2.23904 2.24747 2.26413 2.28199 2.30170 2.31110 2.32958 2.33792 2.34622 2.39712 2.40925 2.41092 2.42057 2.43643 2.43926 2.44273 2.45596 2.46779 2.48772 2.49167 2.49821 2.50960 2.52421 2.53400 2.54176 2.56624 2.56822 2.57030 2.58838 2.59136 2.60871 2.62143 2.62736 2.63823 2.65083 2.65873 2.67117 2.67776 2.69078 2.70483 2.71312 2.72476 2.73164 2.73679 2.74722 2.75898 2.76478 2.77026 2.77577 2.78165 2.79415 2.80255 2.81305 2.81611 2.82233 2.83157 2.84175 2.84481 2.85019 2.86026 2.86891 2.87409 2.88199 2.88973 2.90398 2.91194 2.92282 2.93169 2.93950 2.95981 2.97377 2.99018 3.00910 3.01845 3.02529 3.03385 3.05192 3.06961 3.07971 3.09986 3.10739 3.12157 3.13795 3.14565 3.15923 3.17898 3.19174 3.20769 3.21760 3.23374 3.25464 3.25713 3.27614 3.30859 3.32043 3.36426 3.36993 3.38553 3.39764 3.41616 3.44086 3.44828 3.52456 3.54932 3.56199 3.59066 3.60043 3.61804 3.64218 3.67718 3.68984 3.77709 3.79156 3.79438 3.80966 3.82488 3.82633 3.86662 3.87297 3.89293 3.96508 4.01422 4.04096 4.04758 4.05793 4.07102 4.09247 4.10534 4.12705 4.16433 4.18307 4.22681 4.24539 4.29622 4.35256 4.37140 4.38853 4.71747 4.85274 4.85679 5.04386 5.10731 5.11001 5.20276 5.23062 5.42430 5.45869 5.47085 5.64679 5.80301 5.82239 5.89231 23.63201 23.65231 23.85158 23.88371 23.90869 23.92781 23.94247 23.95316 23.96701 23.98690 23.99807 24.01867 24.07793 24.09127 24.10111 24.10927 24.18741 24.19559 35.56971 49.90861 49.92539 49.98853 50.03873 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.070002 0.053945 0.061037 -0.327906 -0.148573 0.756253 -0.667762 0.224792 -0.183539 -0.056605 -0.268908 0.373259 -0.357610 -0.308253 -0.332101 -0.089572 -0.279363 -0.597528 -0.298440 -0.309892 -0.039331 -0.251963 -0.250387 0.230275 0.191755 0.158566 0.163837 0.168585 0.170718 0.170290 0.149940 0.181817 0.179913 0.163838 0.161276 0.156796 0.193395 0.194799 0.190595 0.188642 0.176854 0.176558 -0.00000 3.74900739e-01 -1.82084449e+00 -3.11244615e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9529 -4.6281 -0.7911 4.7910 -120.4273 -133.8298 -123.8968 -2.8343 -11.1318 -6.3132 5.6240 -7.7784 2.1545 -2.8343 -11.1318 -6.3132 21.8763 -64.8057 18.0593 19.9740 42.4541 15.8197 31.9921 2.0212 -34.7173 -22.8430 -4192.0435 -2510.0240 -1384.8298 128.1585 -210.6484 -28.9427 -90.5291 -90.6806 -5.1127 -1013.9789 -927.1810 -670.8684 -100.2446 -37.6517 -8.9734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1053.2852652 5.211E-9 3.814E-6 -1.0819329,-4.0052385,5.0871714,2.5012415,-0.0538102,-9.6906554 C01 [X(C18H19N1O4)] -1.0085353 -1.4356563 -0.6889455 -0.000007626 0.000001081 -0.000005536 -0.000001169 0.000006827 0.000011740 -0.000003281 -0.000001791 0.000005629 -0.000005875 -0.000001014 0.000000539 0.000009711 -0.000001104 -0.000002349 -0.000003900 0.000009579 0.000004521 0.000010211 -0.000002144 -0.000009490 0.000007685 -0.000011410 -0.000003717 0.000002649 0.000001601 0.000000425 -0.000003151 -0.000003099 0.000003675 0.000001326 -0.000000355 0.000000034 0.000001854 0.000001182 -0.000007141 -0.000005862 0.000001825 0.000006533 0.000000171 0.000004302 0.000002381 0.000001995 -0.000004713 0.000001187 0.000002764 0.000004102 0.000000000 -0.000002805 -0.000003322 0.000000016 0.000000750 0.000001423 0.000000698 0.000001491 0.000004712 0.000002519 -0.000003488 0.000000655 0.000002034 0.000000332 -0.000007587 -0.000009472 -0.000004291 -0.000003318 0.000005249 0.000001985 0.000000192 -0.000013026 0.000001439 0.000000501 -0.000001485 -0.000000980 0.000000624 -0.000001948 0.000000113 0.000000627 -0.000001417 -0.000000410 -0.000002100 0.000001120 0.000001734 -0.000000449 0.000000975 0.000001308 -0.000000335 0.000002805 -0.000003019 0.000000979 -0.000000786 -0.000001686 0.000001183 0.000000131 0.000001401 -0.000001164 -0.000000932 -0.000000089 0.000001647 -0.000002030 -0.000002175 -0.000000443 -0.000000282 -0.000000771 0.000001995 0.000000241 -0.000001753 0.000001776 0.000000263 -0.000001136 0.000001449 0.000002529 -0.000001528 0.000002794 0.000000085 0.000000081 0.000000022 0.000000078 0.000003517 -0.000001990 -0.000000187 0.000001639 -0.000004000 0.000002771 0.000000837 -0.000000737 0.000001619 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2714,-.9814,.398;-.3263,1.7854,-.7458;-.9956,-.2375,3.2653;.3769,2.9394,1.0557;-.4614,.8309,2.5849;-1.1586,-1.4797,.3785;.2415,-1.9267,.7404;-1.6184,-.1838,.6604;-2.0318,-2.3842,-.2305;1.6006,-.7659,-.9206;-2.9208,.1885,.3144;2.6188,.1853,-1.1288;-.7591,.8262,1.337;-3.3366,-2.0191,-.5555;-3.7819,-.7261,-.287;.9922,-1.4128,-1.9968;2.9867,.4737,-2.4421;3.2715,.8691,.0421;1.3844,-1.1022,-3.3017;2.3783,-.1565,-3.5309;-.1758,1.9731,.5644;.2587,2.7825,-1.6205;-.5878,-.2081,4.6476;.3304,-2.0246,1.8236;.4586,-2.8987,.2901;-1.6772,-3.3832,-.4616;-3.2579,1.1973,.5252;-3.9968,-2.7373,-1.028;-4.7913,-.428,-.5458;.2126,-2.1437,-1.8387;3.7643,1.2112,-2.6123;2.5398,1.4079,.6495;3.7571,.1439,.7028;4.0253,1.5809,-.2987;.9018,-1.6049,-4.1324;2.6803,.0909,-4.5421;.0968,2.407,-2.6275;1.3241,2.8791,-1.4145;-.2447,3.7395,-1.4787;-1.0684,-1.0738,5.1015;-.9336,.7099,5.1272;.4979,-.2966,4.7241; Gaussian 16 GINC-HAMILTON22 APULGAR Optimization kresoxim-methyl CONF6 water EM64L-G16RevC.01 120 C1[X(C18H19NO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2714,-.9814,.398;-.3263,1.7854,-.7458;-.9956,-.2375,3.2653;.3769,2.9394,1.0557;-.4614,.8309,2.5849;-1.1586,-1.4797,.3785;.2415,-1.9267,.7404;-1.6184,-.1838,.6604;-2.0318,-2.3842,-.2305;1.6006,-.7659,-.9206;-2.9208,.1885,.3144;2.6188,.1853,-1.1288;-.7591,.8262,1.337;-3.3366,-2.0191,-.5555;-3.7819,-.7261,-.287;.9922,-1.4128,-1.9968;2.9867,.4737,-2.4421;3.2715,.8691,.0421;1.3844,-1.1022,-3.3017;2.3783,-.1565,-3.5309;-.1758,1.9731,.5644;.2587,2.7825,-1.6205;-.5878,-.2081,4.6476;.3304,-2.0246,1.8236;.4586,-2.8987,.2901;-1.6772,-3.3832,-.4616;-3.2579,1.1973,.5252;-3.9968,-2.7373,-1.028;-4.7913,-.428,-.5458;.2126,-2.1437,-1.8387;3.7643,1.2112,-2.6123;2.5398,1.4079,.6495;3.7571,.1439,.7028;4.0253,1.5809,-.2987;.9018,-1.6049,-4.1324;2.6803,.0909,-4.5421;.0968,2.407,-2.6275;1.3241,2.8791,-1.4145;-.2447,3.7395,-1.4787;-1.0684,-1.0738,5.1015;-.9336,.7099,5.1272;.4979,-.2966,4.7241; Optimization kresoxim-methyl CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 14 15 16 16 17 17 18 18 18 19 19 20 22 22 22 23 23 23 7 10 21 22 5 23 21 13 7 8 9 24 25 11 13 14 26 12 16 15 27 17 18 21 15 28 29 19 30 20 31 32 33 34 20 35 36 37 38 39 40 41 42 1.4392 1.3761 1.3321 1.4497 1.3747 1.4415 1.2168 1.283 1.5136 1.4036 1.397 1.0913 1.093 1.3981 1.4887 1.3934 1.0849 1.4088 1.3953 1.3927 1.0843 1.394 1.5049 1.5008 1.3937 1.084 1.0838 1.3975 1.0803 1.3975 1.0852 1.0929 1.0947 1.0914 1.3909 1.0843 1.0839 1.0868 1.0894 1.0906 1.0892 1.092 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 7 21 5 3 7 7 8 1 1 1 6 6 24 6 6 11 6 6 14 1 1 12 8 8 15 10 10 17 5 5 8 9 9 15 11 11 14 10 10 19 12 12 20 12 12 12 32 32 33 16 16 20 17 17 19 2 2 4 2 2 2 37 37 38 3 3 3 40 40 41 1 2 3 5 6 6 6 7 7 7 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 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 10 22 23 13 8 9 9 6 24 25 24 25 25 11 13 13 14 26 26 12 16 16 15 27 27 17 18 18 8 21 21 15 28 28 14 29 29 19 30 30 20 31 31 32 33 34 33 34 34 20 35 35 19 36 36 4 13 13 37 38 39 38 39 39 40 41 42 41 42 42 120.1357 116.8056 110.4139 112.8519 121.8432 119.4184 118.7272 114.2754 103.6991 110.1129 109.8262 110.3557 108.236 120.0869 121.9118 117.9994 121.1533 118.9951 119.8479 114.8512 124.2052 120.9426 120.5281 119.2942 120.1765 118.0091 120.3497 121.6392 125.3443 114.0619 120.5866 119.8287 119.8948 120.2713 119.662 119.8915 120.4463 119.6558 121.025 119.3154 121.7257 118.5216 119.7522 111.4723 111.1593 110.6644 106.7499 108.3255 108.3144 120.3675 119.1686 120.4635 119.2926 120.1715 120.5358 124.0825 110.7756 125.1356 105.1496 109.9676 109.8078 110.5766 110.7911 110.4247 104.9888 110.4076 110.2932 110.2097 110.1853 110.6205 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 10 10 10 7 7 22 22 21 21 21 23 5 5 5 3 3 8 8 8 9 9 9 7 7 9 9 7 7 8 8 6 6 13 13 6 6 11 11 6 6 26 26 1 1 16 16 1 1 12 12 8 8 27 27 10 10 18 18 10 10 10 17 17 17 5 5 8 8 9 9 28 28 10 10 30 30 12 12 31 31 16 16 35 35 1 1 1 1 1 2 2 2 2 2 3 3 3 3 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 7 7 7 10 10 21 21 22 22 22 5 23 23 23 13 13 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 12 12 12 12 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 18 18 21 21 21 21 15 15 15 15 19 19 19 19 20 20 20 20 20 20 20 20 6 24 25 12 16 4 13 37 38 39 13 40 41 42 8 21 1 24 25 1 24 25 11 13 11 13 14 26 14 26 15 27 15 27 5 21 5 21 15 28 15 28 17 18 17 18 19 30 19 30 14 29 14 29 20 31 20 31 32 33 34 32 33 34 2 4 2 4 11 29 11 29 20 35 20 35 19 36 19 36 17 36 17 36 -70.7099 169.7591 54.1469 179.7579 0.1104 2.4701 -176.6573 175.5663 56.5032 -65.1992 177.8266 179.1082 60.3454 -62.2159 1.6496 -179.3208 -45.6742 70.351 -170.4022 135.5552 -108.4196 10.8272 -179.7568 -0.2685 -0.978 178.5103 178.7511 -1.9458 -0.058 179.2451 1.2834 -179.1268 -178.2246 1.3652 -74.6672 106.3621 104.8314 -74.1394 0.8024 179.9778 -178.4948 0.6806 -178.7956 0.7002 0.8646 -179.6396 178.7997 -0.4835 -0.8274 179.8894 -0.5333 179.6495 179.8805 0.0634 -0.2657 179.4955 -179.7547 0.0065 -58.6298 60.3385 -179.2572 120.8473 -120.1843 0.22 169.2712 -9.845 -11.6482 169.2355 -0.5034 179.3127 -179.6756 0.1405 0.175 -179.5996 179.4705 -0.3042 -0.3654 179.6677 179.8763 -0.0907 0.4126 -179.6206 -179.8157 0.1511 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00097 0.00159 0.00271 0.00350 0.00379 0.00605 0.01085 0.01520 0.01617 0.01709 0.01712 0.01752 0.01778 0.01844 0.01946 0.02144 0.02230 0.02259 0.02390 0.02404 0.02500 0.02613 0.02728 0.02744 0.02804 0.02863 0.03155 0.04284 0.05098 0.05607 0.05679 0.05774 0.06172 0.08068 0.08197 0.08239 0.08267 0.08447 0.09832 0.10427 0.10806 0.10860 0.11554 0.11791 0.12063 0.12136 0.12198 0.12313 0.12415 0.12540 0.12760 0.14228 0.14597 0.15223 0.16769 0.17732 0.17800 0.18406 0.18624 0.18633 0.18686 0.18734 0.18881 0.19113 0.19227 0.19242 0.19739 0.20047 0.21864 0.22076 0.22592 0.23364 0.23947 0.26179 0.27623 0.28323 0.28489 0.29071 0.30793 0.31715 0.32578 0.32958 0.33069 0.33256 0.33462 0.33583 0.33871 0.34113 0.34299 0.34445 0.34539 0.34729 0.34864 0.35435 0.35541 0.35619 0.35664 0.35698 0.35733 0.35740 0.35880 0.36183 0.36238 0.38681 0.39924 0.40316 0.41292 0.42835 0.45361 0.45849 0.45927 0.46160 0.46496 0.47340 0.49949 0.50071 0.58185 0.75316 0.79426 0.94567 Angle between quadratic step and forces= 81.24 degrees. 1 2 0.00173243 0.00000088 0.00000036 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 2.71978 2.60038 2.51725 2.73947 2.59781 2.72403 2.29935 2.42449 2.86035 2.65241 2.63987 2.06227 2.06554 2.64203 2.81332 2.63305 2.05021 2.66223 2.63673 2.63189 2.04911 2.63431 2.84386 2.83619 2.63372 2.04840 2.04806 2.64080 2.04147 2.64082 2.05075 2.06536 2.06860 2.06239 2.62840 2.04904 2.04833 2.05372 2.05874 2.06084 2.05835 2.06351 2.06353 2.09676 2.03864 1.92709 1.96964 2.12657 2.08424 2.07218 1.99448 1.80989 1.92183 1.91683 1.92607 1.88908 2.09591 2.12776 2.05948 2.11452 2.07686 2.09174 2.00453 2.16779 2.11085 2.10361 2.08208 2.09747 2.05965 2.10050 2.12300 2.18767 1.99076 2.10463 2.09141 2.09256 2.09913 2.08850 2.09250 2.10218 2.08839 2.11228 2.08245 2.12451 2.06859 2.09007 1.94556 1.94010 1.93146 1.86314 1.89064 1.89044 2.10081 2.07989 2.10248 2.08205 2.09739 2.10375 2.16565 1.93340 2.18403 1.83521 1.91930 1.91651 1.92992 1.93367 1.92727 1.83240 1.92698 1.92498 1.92352 1.92310 1.93069 -1.23412 2.96286 0.94504 3.13737 0.00193 0.04311 -3.08325 3.06421 0.98617 -1.13794 3.10366 3.12603 1.05323 -1.08587 0.02879 -3.12974 -0.79716 1.22786 -2.97408 2.36588 -1.89228 0.18897 -3.13735 -0.00469 -0.01707 3.11559 3.11979 -0.03396 -0.00101 3.12842 0.02240 -3.12635 -3.11061 0.02383 -1.30319 1.85637 1.82965 -1.29398 0.01400 3.14121 -3.11532 0.01188 -3.12057 0.01222 0.01509 -3.13530 3.12064 -0.00844 -0.01444 3.13966 -0.00931 3.13548 3.13951 0.00111 -0.00464 3.13279 -3.13731 0.00011 -1.02328 1.05311 -3.12863 2.10918 -2.09761 0.00384 2.95434 -0.17183 -0.20330 2.95372 -0.00879 3.12960 -3.13593 0.00245 0.00305 -3.13461 3.13235 -0.00531 -0.00638 3.13579 3.13943 -0.00158 0.00720 -3.13497 -3.13838 0.00264 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00002 -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 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 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 0.00000 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 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00009 -0.00004 -0.00004 -0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00005 -0.00003 -0.00003 0.00011 -0.00011 0.00000 0.00006 0.00001 0.00002 -0.00007 -0.00003 0.00001 -0.00001 0.00009 -0.00008 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00003 0.00003 0.00006 0.00002 -0.00007 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00006 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00069 -0.00064 -0.00066 0.00112 0.00127 0.00023 0.00023 -0.00054 -0.00052 -0.00054 0.00025 0.00064 0.00066 0.00065 0.00005 0.00012 0.00099 0.00098 0.00093 0.00103 0.00103 0.00098 0.00009 0.00022 0.00004 0.00017 -0.00010 -0.00010 -0.00005 -0.00006 0.00001 0.00002 -0.00011 -0.00010 -0.00021 -0.00029 -0.00009 -0.00017 0.00002 0.00001 0.00002 0.00001 -0.00009 -0.00017 -0.00023 -0.00032 0.00001 0.00011 0.00017 0.00027 -0.00004 -0.00001 -0.00006 -0.00003 0.00012 0.00008 0.00021 0.00017 0.00011 0.00011 0.00014 0.00002 0.00003 0.00005 0.00004 0.00004 0.00010 0.00011 0.00003 -0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00009 -0.00011 0.00005 0.00000 0.00009 0.00004 -0.00012 -0.00007 -0.00010 -0.00004 -0.00009 -0.00004 -0.00004 -0.00003 0.00002 -0.00004 0.00000 -0.00002 0.00001 -0.00004 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00000 -0.00000 -0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00005 -0.00003 -0.00003 0.00011 -0.00011 0.00000 0.00006 0.00001 0.00002 -0.00007 -0.00003 0.00001 -0.00001 0.00009 -0.00008 0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00003 0.00003 0.00006 0.00002 -0.00007 -0.00000 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00000 0.00001 -0.00006 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00002 0.00001 -0.00001 0.00002 0.00002 -0.00002 -0.00000 -0.00001 0.00001 0.00002 0.00003 -0.00002 -0.00002 -0.00002 -0.00069 -0.00064 -0.00066 0.00112 0.00127 0.00023 0.00023 -0.00054 -0.00052 -0.00054 0.00025 0.00064 0.00066 0.00065 0.00005 0.00012 0.00099 0.00098 0.00093 0.00103 0.00103 0.00098 0.00009 0.00022 0.00004 0.00017 -0.00010 -0.00010 -0.00005 -0.00006 0.00001 0.00002 -0.00011 -0.00010 -0.00021 -0.00029 -0.00009 -0.00017 0.00002 0.00001 0.00002 0.00001 -0.00009 -0.00017 -0.00023 -0.00032 0.00001 0.00011 0.00017 0.00027 -0.00004 -0.00001 -0.00006 -0.00003 0.00012 0.00008 0.00021 0.00017 0.00011 0.00011 0.00014 0.00002 0.00003 0.00005 0.00004 0.00004 0.00010 0.00011 0.00003 -0.00000 0.00004 0.00001 0.00001 -0.00001 -0.00009 -0.00011 0.00005 0.00000 0.00009 0.00004 -0.00012 -0.00007 -0.00010 -0.00004 2.71970 2.60034 2.51722 2.73944 2.59783 2.72399 2.29935 2.42448 2.86036 2.65237 2.63987 2.06228 2.06554 2.64204 2.81333 2.63304 2.05021 2.66222 2.63671 2.63188 2.04910 2.63430 2.84386 2.83619 2.63372 2.04840 2.04805 2.64079 2.04147 2.64081 2.05075 2.06537 2.06859 2.06239 2.62839 2.04904 2.04833 2.05372 2.05874 2.06084 2.05835 2.06352 2.06353 2.09678 2.03869 1.92706 1.96961 2.12667 2.08413 2.07218 1.99454 1.80990 1.92186 1.91676 1.92604 1.88908 2.09590 2.12785 2.05940 2.11453 2.07686 2.09173 2.00452 2.16779 2.11086 2.10363 2.08207 2.09746 2.05965 2.10047 2.12304 2.18773 1.99077 2.10456 2.09140 2.09255 2.09914 2.08848 2.09250 2.10220 2.08838 2.11228 2.08247 2.12451 2.06859 2.09008 1.94550 1.94013 1.93145 1.86315 1.89065 1.89045 2.10081 2.07988 2.10249 2.08205 2.09739 2.10375 2.16566 1.93338 2.18404 1.83520 1.91932 1.91652 1.92991 1.93367 1.92727 1.83241 1.92699 1.92501 1.92350 1.92308 1.93067 -1.23481 2.96222 0.94438 3.13849 0.00320 0.04334 -3.08302 3.06367 0.98564 -1.13848 3.10391 3.12667 1.05388 -1.08523 0.02884 -3.12962 -0.79618 1.22884 -2.97315 2.36692 -1.89125 0.18995 -3.13726 -0.00447 -0.01703 3.11576 3.11969 -0.03407 -0.00107 3.12836 0.02241 -3.12633 -3.11072 0.02373 -1.30340 1.85608 1.82956 -1.29414 0.01402 3.14121 -3.11530 0.01189 -3.12066 0.01205 0.01486 -3.13562 3.12065 -0.00832 -0.01427 3.13994 -0.00935 3.13546 3.13945 0.00108 -0.00452 3.13287 -3.13710 0.00028 -1.02317 1.05322 -3.12849 2.10921 -2.09759 0.00389 2.95438 -0.17179 -0.20319 2.95383 -0.00876 3.12960 -3.13589 0.00246 0.00307 -3.13462 3.13226 -0.00542 -0.00632 3.13579 3.13953 -0.00154 0.00708 -3.13504 -3.13847 0.00259 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000018 0.000004 0.006807 0.001733 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.644374e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 643 A 620 A 620 980 643 83 83 2021.4494722065 42 42 42 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 -0.0493851387 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.393580 0.000000 3.730198 4.541886 0.000000 4.075042 2.251999 4.105912 0.000000 3.327146 3.467412 1.374704 2.736203 0.000000 2.480679 3.552166 3.146921 4.727043 3.270092 0.000000 1.439246 4.038651 3.280087 4.878171 3.391268 1.513633 0.000000 3.009296 2.743129 2.678829 3.727183 2.464204 1.403596 2.550089 0.000000 3.643347 4.534364 4.231152 5.983087 4.553048 1.396957 2.513915 2.409650 0.000000 1.376060 3.202002 4.953940 4.374108 4.369263 3.132223 2.439995 3.633226 4.036069 0.000000 4.353206 3.225762 3.549011 4.357927 3.408365 2.427402 3.828258 1.398100 2.776034 4.783248 0.000000 2.346840 3.373504 5.705301 4.169348 4.867824 4.394652 3.688580 4.614193 5.388620 1.408791 5.724475 0.000000 2.876169 2.333508 2.214894 2.415580 1.282987 2.528958 2.989243 1.488747 3.792615 3.633167 2.474944 4.230933 0.000000 4.818672 4.855191 4.822102 6.401015 5.123685 2.430399 3.806638 2.792670 1.393353 5.106872 2.409012 6.376094 4.280316 0.000000 5.105940 4.296449 4.541040 5.703879 4.658180 2.809366 4.322599 2.423344 2.411579 5.419862 1.392739 6.519819 3.766242 1.393707 0.000000 2.449307 3.678602 5.746538 5.351478 5.304680 3.205142 2.884441 3.922539 3.634335 1.395298 4.818467 2.439872 4.381161 4.602587 5.117368 0.000000 3.622910 3.946382 6.995611 5.012561 6.106348 5.380990 4.840017 5.591433 6.184162 2.402604 6.525161 1.394019 5.332586 7.053869 7.203996 2.781141 0.000000 2.747991 3.795335 5.460901 3.700335 4.516782 5.025542 4.181480 5.040007 6.227637 2.528221 6.235529 1.504906 4.233682 7.236432 7.239038 3.815689 2.531595 0.000000 3.703341 4.218736 7.038275 6.028014 6.464989 4.489258 4.280673 5.055512 4.769313 2.414387 5.768620 2.811173 5.461754 5.538085 5.993399 1.397451 2.406131 4.316046 0.000000 4.164362 4.340839 7.588027 5.884548 6.814855 5.435451 5.093450 5.791454 5.941729 2.791014 6.556336 2.438237 5.874128 6.706868 6.985347 2.419233 1.397461 3.823185 1.390888 0.000000 3.294169 1.332074 3.585216 1.216763 2.338546 3.594806 3.926010 2.596690 4.802438 3.586518 3.283671 3.724610 1.500847 5.213746 4.584204 4.403231 4.613937 3.657228 5.180590 5.275435 0.000000 4.389472 1.449664 5.879166 2.683430 4.691792 4.916442 5.267890 4.186289 5.820128 3.857728 4.536696 3.543676 3.689127 6.092299 5.514951 4.275552 3.667148 3.937377 4.380075 4.096409 2.370153 0.000000 4.702534 5.755943 1.441496 4.872271 2.313030 4.490837 4.348256 4.118283 5.533178 6.008758 4.937265 6.618411 3.472642 6.156894 5.900921 6.935116 7.969018 6.104478 8.238912 8.699899 4.647589 6.996385 0.000000 2.001579 4.642177 2.651535 5.023326 3.059530 2.145353 1.091308 2.922223 3.150970 3.275505 4.212615 4.340204 3.090521 4.371151 4.801280 3.925353 5.611945 4.494175 5.313251 6.029514 4.221870 5.914075 3.481017 0.000000 2.085205 4.861054 4.248384 5.888654 4.474676 2.153325 1.093036 3.438222 2.595709 2.705312 4.577311 4.023713 4.056329 3.986488 4.799518 2.778938 5.022791 4.708492 4.121268 5.079795 4.920593 5.997196 5.227050 1.769812 0.000000 3.898870 5.349782 4.924374 6.818831 5.340242 2.144266 2.692082 3.390894 1.084926 4.219568 3.860819 5.624419 4.668714 2.150168 3.394238 3.655821 6.367803 6.544059 4.758375 6.023158 5.656581 6.565554 6.113193 3.331368 2.315415 0.000000 5.027745 3.249000 3.832023 4.065477 3.492488 3.405146 4.695912 2.148029 3.860334 5.436034 1.084340 6.188364 2.653464 3.394077 2.152618 5.589043 6.951551 6.555511 6.440881 7.074766 3.178553 4.414029 5.108652 4.994290 5.535813 4.945076 0.000000 5.733289 5.831616 5.804210 7.463008 6.187527 3.408101 4.663418 3.876611 2.149874 5.935424 3.394200 7.233089 5.364244 1.083967 2.154185 5.251977 7.815297 8.184112 6.066348 7.318895 6.270934 6.994916 7.087353 5.231096 4.649079 2.473604 4.294204 0.000000 6.160624 4.987560 5.382141 6.372943 5.489514 3.893130 5.406381 3.403222 3.397200 6.411814 2.149137 7.458231 4.623488 2.155881 1.083786 6.043538 8.056422 8.187604 6.796263 7.770932 5.319883 6.079872 6.684934 5.864707 5.862090 4.293936 2.477914 2.489319 0.000000 2.733929 4.113707 5.580636 5.851678 5.373131 2.690159 2.588304 3.665871 2.771525 2.160486 4.460142 3.423104 4.455239 3.776080 4.513681 1.080298 3.861358 4.687329 2.144347 3.391546 4.782625 4.931244 6.816020 3.666115 2.271993 2.646477 5.366086 4.327638 5.445534 0.000000 4.481543 4.532855 7.700780 5.283570 6.709123 6.357796 5.787678 6.452139 7.224634 3.384131 7.369009 2.136742 6.017179 8.067755 8.130546 3.866347 1.085210 2.721426 3.389841 2.153077 5.118236 3.967674 8.582641 6.476145 6.020189 7.439332 7.691341 8.850751 8.953006 4.946565 0.000000 2.716805 3.210017 4.695619 2.681255 3.617424 4.700032 4.050908 4.452459 6.004540 2.841262 5.605157 2.159490 3.419629 6.908621 6.737630 4.165872 3.260464 1.092939 4.821581 4.466529 2.775135 3.499529 5.327099 4.247637 4.796574 6.478568 5.802944 7.919892 7.651471 4.921448 3.489669 0.000000 2.745549 4.633302 5.412998 4.400682 4.670131 5.187091 4.080226 5.385650 6.385452 2.848440 6.689368 2.156913 4.611306 7.522154 7.653361 4.166030 3.254644 1.094654 4.818518 4.462732 4.339724 4.959815 5.879102 4.207296 4.506397 6.582338 7.095960 8.451059 8.658039 4.924983 3.482715 1.755667 0.000000 3.825562 4.379237 6.420148 4.122007 5.385891 6.057972 5.263082 5.990407 7.239842 3.431206 7.110737 2.148261 5.112266 8.198991 8.140924 4.587500 2.626534 1.091372 4.815693 4.022252 4.306690 4.168732 6.996240 5.581838 5.756269 7.562176 7.339709 9.139628 9.045929 5.548013 2.357424 1.770785 1.772052 0.000000 4.587960 4.946899 7.758567 6.916864 7.274183 4.960757 4.927793 5.598332 4.943474 3.392300 6.132081 3.895434 6.211518 5.561441 6.123422 2.146069 3.394748 5.400272 1.084306 2.153954 6.001941 5.096371 9.014289 5.998053 4.629036 4.825739 6.844674 5.908921 6.830821 2.454863 4.293628 5.884463 5.881325 5.882390 0.000000 5.247783 5.130609 8.635709 6.689962 7.823825 6.435574 6.158157 6.754255 6.849826 3.874905 7.413998 3.415172 6.850823 7.519864 7.780322 3.404262 2.156479 4.687269 2.154404 1.083932 6.146240 4.652426 9.758081 7.107757 6.101075 6.907035 7.884482 8.057981 8.489097 4.288524 2.480776 5.357924 5.354556 4.694172 2.491341 0.000000 4.691980 2.026348 6.550655 3.731962 5.473989 5.071360 5.490375 4.523752 5.764792 3.904130 4.762583 3.680005 4.352953 5.972637 5.508042 3.973719 3.481895 4.423872 3.798363 3.548693 3.232702 1.086782 7.761037 6.285426 6.065753 6.431536 4.759973 6.766125 6.022020 4.620021 3.857567 4.207779 5.441549 4.640912 4.359913 3.962946 0.000000 4.265190 2.089749 6.082319 2.646295 4.835117 5.327109 5.376910 4.727032 6.353486 3.688706 5.314820 3.002440 4.015546 6.815620 6.351360 4.343917 3.099423 3.155085 4.406380 3.847831 2.643175 1.089441 7.066489 5.959866 6.085847 7.009414 5.252237 7.746330 7.006409 5.161756 3.189280 2.811232 4.229006 3.197925 5.260410 4.404031 1.788916 0.000000 5.301686 2.088606 6.235823 2.729406 5.001976 5.614685 6.104611 4.674962 6.500172 4.900549 4.794393 4.577600 4.084087 6.601083 5.820095 5.323965 4.694222 4.787051 5.424014 5.125514 2.701661 1.090551 7.296064 6.667956 6.905700 7.336169 4.422468 7.498742 6.237831 5.911906 4.873364 4.209463 5.805365 4.927913 6.076169 5.590416 1.792147 1.790366 0.000000 5.254169 6.551087 2.019035 5.879047 3.213985 4.741258 4.632764 4.562684 5.574541 6.594267 5.285968 7.348263 4.228181 6.167654 6.043226 7.399142 8.703105 6.943089 8.753878 9.340217 5.537702 7.862441 1.089233 3.688495 5.367661 6.054062 5.558269 6.993866 6.794765 7.138011 9.385066 6.244841 6.642060 7.883885 9.456639 10.411928 8.556328 7.987994 8.194238 0.000000 5.485256 6.001418 2.089985 4.823342 2.588556 5.234005 5.251322 4.606495 6.283659 6.721315 5.232935 7.213293 3.795982 6.746456 6.283989 7.678933 8.527492 6.600425 8.927624 9.310310 4.794681 7.158794 1.091965 4.470891 6.193375 6.967103 5.178580 7.691118 6.954058 7.614420 9.067607 5.709738 6.472911 7.402000 9.719376 10.341096 8.004746 7.252313 7.300014 1.789019 0.000000 4.447768 5.910456 2.088582 4.893189 2.601419 4.798731 4.311944 4.583104 5.941832 5.770532 5.600721 6.243926 3.783277 6.748645 6.603970 6.830889 7.625066 5.565283 8.114668 8.467637 4.786289 7.056356 1.091974 3.380366 5.141309 6.414747 5.828216 7.697156 7.467526 6.823684 8.171053 4.865878 5.194963 6.418449 8.961683 9.527614 7.843183 6.960615 7.437464 1.788761 1.795734 0.000000 C18H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4856,.2288,-1.5671;-.5395,.5035,1.8149;3.0356,1.2529,-.8843;.1258,2.649,1.6539;2.0519,1.7959,-.0923;1.2329,-1.3173,-.6673;.5825,-.6842,-1.8785;1.594,-.5618,.4591;1.5075,-2.687,-.6732;-1.6816,-.2472,-1.0808;2.1976,-1.1837,1.5562;-2.6463,.7429,-.809;1.3645,.9076,.5278;2.1287,-3.3024,.4116;2.4706,-2.5493,1.5334;-1.9546,-1.5965,-.8534;-3.874,.3355,-.2892;-2.3405,2.1937,-1.0668;-3.1956,-1.9726,-.3326;-4.158,-1.0107,-.0443;.2715,1.4704,1.3886;-1.6885,.9121,2.5986;3.7404,2.2913,-1.5935;1.3082,-.0628,-2.4059;.2286,-1.4559,-2.567;1.2191,-3.2775,-1.5365;2.4583,-.5902,2.4254;2.3318,-4.3668,.3854;2.944,-3.0198,2.3873;-1.2165,-2.3569,-1.063;-4.6202,1.092,-.0689;-1.4678,2.5256,-.4989;-2.1143,2.368,-2.1236;-3.1893,2.8213,-.7898;-3.397,-3.0228,-.1528;-5.1192,-1.2989,.3655;-2.2521,-.0005,2.7736;-2.286,1.6294,2.0369;-1.3566,1.3488,3.5412;4.5006,1.77,-2.1738;4.2103,2.9815,-.8899;3.0588,2.8252,-2.2589; 0.3571221 0.2380130 0.2016044 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= 620 RedAO= T EigKep= 1.14D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.23D-07 NBFU= 616 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= 640 640 640 640 640 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.28526522430 -1053.28526522 1 1.048920929952e+03 -6.501254178413e+03 2.377633265732e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414738432 LenY= 1414324340 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= 42. Will process 43 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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. 12979 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 1415577600 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= 820000000 NMat= 126 IRICut= 315 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 4.42D-14 1.00D-09 XBig12= 2.86D+02 6.42D+00. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 4.42D-14 1.00D-09 XBig12= 5.54D+01 1.17D+00. 126 vectors produced by pass 2 Test12= 4.42D-14 1.00D-09 XBig12= 4.13D-01 4.10D-02. 126 vectors produced by pass 3 Test12= 4.42D-14 1.00D-09 XBig12= 2.74D-03 3.52D-03. 126 vectors produced by pass 4 Test12= 4.42D-14 1.00D-09 XBig12= 6.81D-06 1.65D-04. 112 vectors produced by pass 5 Test12= 4.42D-14 1.00D-09 XBig12= 1.11D-08 6.38D-06. 48 vectors produced by pass 6 Test12= 4.42D-14 1.00D-09 XBig12= 1.56D-11 2.78D-07. 3 vectors produced by pass 7 Test12= 4.42D-14 1.00D-09 XBig12= 2.19D-14 1.26D-08. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 793 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 343.50 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 345.427 0.396 383.817 -32.024 -13.815 301.259 347.330 1.355 403.912 -31.555 -12.368 315.700 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT91475.100S Tue Oct 8 01:07:25 2024 -19.19014 -19.18530 -19.15786 -19.12974 -14.39237 -10.32498 -10.24010 -10.23378 -10.22994 -10.22058 -10.21559 -10.20055 -10.19529 -10.18420 -10.18084 -10.18034 -10.18026 -10.17985 -10.17284 -10.17103 -10.17061 -10.16657 -10.15812 -1.12867 -1.11841 -1.06847 -1.03846 -0.90885 -0.86887 -0.85736 -0.78840 -0.77516 -0.77012 -0.74942 -0.74442 -0.70362 -0.69716 -0.67887 -0.64285 -0.61750 -0.61356 -0.59556 -0.58230 -0.56761 -0.54536 -0.53368 -0.52267 -0.50346 -0.49772 -0.49172 -0.48827 -0.48288 -0.47608 -0.47058 -0.45799 -0.45106 -0.44436 -0.43514 -0.42634 -0.42413 -0.41666 -0.41523 -0.40752 -0.39726 -0.38751 -0.38525 -0.38266 -0.37563 -0.37251 -0.36695 -0.35863 -0.35594 -0.34928 -0.33090 -0.32692 -0.32255 -0.31063 -0.30279 -0.27600 -0.26351 -0.26034 -0.25129 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5.04386 5.10731 5.11001 5.20276 5.23062 5.42430 5.45869 5.47085 5.64679 5.80301 5.82239 5.89231 23.63201 23.65231 23.85158 23.88371 23.90869 23.92781 23.94247 23.95316 23.96701 23.98690 23.99807 24.01867 24.07793 24.09127 24.10111 24.10927 24.18741 24.19559 35.56971 49.90861 49.92539 49.98853 50.03873 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.070002 0.053945 0.061037 -0.327906 -0.148573 0.756253 -0.667762 0.224792 -0.183539 -0.056605 -0.268908 0.373259 -0.357610 -0.308253 -0.332101 -0.089572 -0.279363 -0.597528 -0.298440 -0.309892 -0.039331 -0.251963 -0.250387 0.230275 0.191755 0.158566 0.163837 0.168585 0.170718 0.170290 0.149940 0.181817 0.179913 0.163838 0.161276 0.156796 0.193395 0.194799 0.190595 0.188642 0.176854 0.176558 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O O N C C C C C C C C C C C C C C C C C C -0.070002 0.053945 0.061037 -0.327906 -0.148573 0.756253 -0.245732 0.224792 -0.024973 -0.056605 -0.105071 0.373259 -0.357610 -0.139667 -0.161383 0.080718 -0.129423 -0.071961 -0.137163 -0.153096 -0.039331 0.326826 0.291666 0.00000 3.74900686e-01 -1.82084503e+00 -3.11244539e-01 3.45427119e+02 3.96084062e-01 3.83817195e+02 -3.20243026e+01 -1.38147010e+01 3.01259405e+02 -14.0304 -7.9235 -3.9907 -0.0007 -0.0002 0.0007 13.9996 22.3132 42.7087 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 8.8151 21.5893 42.6760 64.0624 66.7344 75.8313 88.2233 111.7187 113.9134 133.1155 151.2022 162.7639 171.6922 180.9601 184.8521 206.6513 229.2085 258.9636 291.6378 301.7365 316.9171 326.2741 351.7125 377.6502 393.2743 417.3515 452.9700 459.5502 503.0299 524.4083 529.0890 557.7444 583.2256 604.1109 633.8247 645.7713 719.4448 728.0117 742.4173 760.6959 761.5885 776.7778 799.2417 801.7392 825.3071 849.6340 859.3688 897.8121 906.9038 946.6701 975.7689 988.9192 989.5680 1007.8036 1013.5758 1015.9122 1019.1574 1021.6262 1060.4955 1066.6823 1071.4932 1085.7222 1138.6395 1141.4473 1165.6442 1170.3320 1181.7630 1184.6075 1197.1604 1203.9003 1213.3424 1221.2882 1233.5458 1238.8389 1280.4498 1300.2715 1308.7228 1319.2146 1331.9630 1344.8069 1407.9626 1413.1129 1460.3263 1461.7786 1466.2123 1466.3390 1467.1550 1468.9919 1470.6932 1471.8821 1479.7953 1488.6543 1493.1146 1515.4007 1519.4163 1611.3165 1619.2423 1633.2257 1637.0763 1676.1324 1736.0919 3028.9266 3039.0096 3050.4705 3060.0356 3082.5924 3102.9125 3111.2311 3119.4778 3143.7434 3151.5470 3160.4773 3167.4820 3172.0779 3174.6128 3175.2873 3184.0500 3188.1720 3195.9391 3220.5868 4.8165 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0.000003517 -0.000001990 -0.000000187 0.000001638 -0.000004000 0.000002770 0.000000838 -0.000000738 0.000001618 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2714,-.9814,.398;-.3263,1.7854,-.7458;-.9956,-.2375,3.2653;.3769,2.9394,1.0557;-.4614,.8309,2.5849;-1.1586,-1.4797,.3785;.2415,-1.9267,.7404;-1.6184,-.1838,.6604;-2.0318,-2.3842,-.2305;1.6006,-.7659,-.9206;-2.9208,.1885,.3144;2.6188,.1853,-1.1288;-.7591,.8262,1.337;-3.3366,-2.0191,-.5555;-3.7819,-.7261,-.287;.9922,-1.4128,-1.9968;2.9867,.4737,-2.4421;3.2715,.8691,.0421;1.3844,-1.1022,-3.3017;2.3783,-.1565,-3.5309;-.1758,1.9731,.5644;.2587,2.7825,-1.6205;-.5878,-.2081,4.6476;.3304,-2.0246,1.8236;.4586,-2.8987,.2901;-1.6772,-3.3832,-.4616;-3.2579,1.1973,.5252;-3.9968,-2.7373,-1.028;-4.7913,-.428,-.5458;.2126,-2.1437,-1.8387;3.7643,1.2112,-2.6123;2.5398,1.4079,.6495;3.7571,.1439,.7028;4.0253,1.5809,-.2987;.9018,-1.6049,-4.1324;2.6803,.0909,-4.5421;.0968,2.407,-2.6275;1.3241,2.8791,-1.4145;-.2447,3.7395,-1.4787;-1.0684,-1.0738,5.1015;-.9336,.7099,5.1272;.4979,-.2966,4.7241; Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2714,-.9814,.398;-.3263,1.7854,-.7458;-.9956,-.2375,3.2653;.3769,2.9394,1.0557;-.4614,.8309,2.5849;-1.1586,-1.4797,.3785;.2415,-1.9267,.7404;-1.6184,-.1838,.6604;-2.0318,-2.3842,-.2305;1.6006,-.7659,-.9206;-2.9208,.1885,.3144;2.6188,.1853,-1.1288;-.7591,.8262,1.337;-3.3366,-2.0191,-.5555;-3.7819,-.7261,-.287;.9922,-1.4128,-1.9968;2.9867,.4737,-2.4421;3.2715,.8691,.0421;1.3844,-1.1022,-3.3017;2.3783,-.1565,-3.5309;-.1758,1.9731,.5644;.2587,2.7825,-1.6205;-.5878,-.2081,4.6476;.3304,-2.0246,1.8236;.4586,-2.8987,.2901;-1.6772,-3.3832,-.4616;-3.2579,1.1973,.5252;-3.9968,-2.7373,-1.028;-4.7913,-.428,-.5458;.2126,-2.1437,-1.8387;3.7643,1.2112,-2.6123;2.5398,1.4079,.6495;3.7571,.1439,.7028;4.0253,1.5809,-.2987;.9018,-1.6049,-4.1324;2.6803,.0909,-4.5421;.0968,2.407,-2.6275;1.3241,2.8791,-1.4145;-.2447,3.7395,-1.4787;-1.0684,-1.0738,5.1015;-.9336,.7099,5.1272;.4979,-.2966,4.7241; oldchk=opt-b3lyp-pople.chk #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 kresoxim-methyl CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 643 A 620 A 620 980 643 83 83 2021.4494722065 42 42 42 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 -0.0493851387 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.393580 0.000000 3.730198 4.541886 0.000000 4.075042 2.251999 4.105912 0.000000 3.327146 3.467412 1.374704 2.736203 0.000000 2.480679 3.552166 3.146921 4.727043 3.270092 0.000000 1.439246 4.038651 3.280087 4.878171 3.391268 1.513633 0.000000 3.009296 2.743129 2.678829 3.727183 2.464204 1.403596 2.550089 0.000000 3.643347 4.534364 4.231152 5.983087 4.553048 1.396957 2.513915 2.409650 0.000000 1.376060 3.202002 4.953940 4.374108 4.369263 3.132223 2.439995 3.633226 4.036069 0.000000 4.353206 3.225762 3.549011 4.357927 3.408365 2.427402 3.828258 1.398100 2.776034 4.783248 0.000000 2.346840 3.373504 5.705301 4.169348 4.867824 4.394652 3.688580 4.614193 5.388620 1.408791 5.724475 0.000000 2.876169 2.333508 2.214894 2.415580 1.282987 2.528958 2.989243 1.488747 3.792615 3.633167 2.474944 4.230933 0.000000 4.818672 4.855191 4.822102 6.401015 5.123685 2.430399 3.806638 2.792670 1.393353 5.106872 2.409012 6.376094 4.280316 0.000000 5.105940 4.296449 4.541040 5.703879 4.658180 2.809366 4.322599 2.423344 2.411579 5.419862 1.392739 6.519819 3.766242 1.393707 0.000000 2.449307 3.678602 5.746538 5.351478 5.304680 3.205142 2.884441 3.922539 3.634335 1.395298 4.818467 2.439872 4.381161 4.602587 5.117368 0.000000 3.622910 3.946382 6.995611 5.012561 6.106348 5.380990 4.840017 5.591433 6.184162 2.402604 6.525161 1.394019 5.332586 7.053869 7.203996 2.781141 0.000000 2.747991 3.795335 5.460901 3.700335 4.516782 5.025542 4.181480 5.040007 6.227637 2.528221 6.235529 1.504906 4.233682 7.236432 7.239038 3.815689 2.531595 0.000000 3.703341 4.218736 7.038275 6.028014 6.464989 4.489258 4.280673 5.055512 4.769313 2.414387 5.768620 2.811173 5.461754 5.538085 5.993399 1.397451 2.406131 4.316046 0.000000 4.164362 4.340839 7.588027 5.884548 6.814855 5.435451 5.093450 5.791454 5.941729 2.791014 6.556336 2.438237 5.874128 6.706868 6.985347 2.419233 1.397461 3.823185 1.390888 0.000000 3.294169 1.332074 3.585216 1.216763 2.338546 3.594806 3.926010 2.596690 4.802438 3.586518 3.283671 3.724610 1.500847 5.213746 4.584204 4.403231 4.613937 3.657228 5.180590 5.275435 0.000000 4.389472 1.449664 5.879166 2.683430 4.691792 4.916442 5.267890 4.186289 5.820128 3.857728 4.536696 3.543676 3.689127 6.092299 5.514951 4.275552 3.667148 3.937377 4.380075 4.096409 2.370153 0.000000 4.702534 5.755943 1.441496 4.872271 2.313030 4.490837 4.348256 4.118283 5.533178 6.008758 4.937265 6.618411 3.472642 6.156894 5.900921 6.935116 7.969018 6.104478 8.238912 8.699899 4.647589 6.996385 0.000000 2.001579 4.642177 2.651535 5.023326 3.059530 2.145353 1.091308 2.922223 3.150970 3.275505 4.212615 4.340204 3.090521 4.371151 4.801280 3.925353 5.611945 4.494175 5.313251 6.029514 4.221870 5.914075 3.481017 0.000000 2.085205 4.861054 4.248384 5.888654 4.474676 2.153325 1.093036 3.438222 2.595709 2.705312 4.577311 4.023713 4.056329 3.986488 4.799518 2.778938 5.022791 4.708492 4.121268 5.079795 4.920593 5.997196 5.227050 1.769812 0.000000 3.898870 5.349782 4.924374 6.818831 5.340242 2.144266 2.692082 3.390894 1.084926 4.219568 3.860819 5.624419 4.668714 2.150168 3.394238 3.655821 6.367803 6.544059 4.758375 6.023158 5.656581 6.565554 6.113193 3.331368 2.315415 0.000000 5.027745 3.249000 3.832023 4.065477 3.492488 3.405146 4.695912 2.148029 3.860334 5.436034 1.084340 6.188364 2.653464 3.394077 2.152618 5.589043 6.951551 6.555511 6.440881 7.074766 3.178553 4.414029 5.108652 4.994290 5.535813 4.945076 0.000000 5.733289 5.831616 5.804210 7.463008 6.187527 3.408101 4.663418 3.876611 2.149874 5.935424 3.394200 7.233089 5.364244 1.083967 2.154185 5.251977 7.815297 8.184112 6.066348 7.318895 6.270934 6.994916 7.087353 5.231096 4.649079 2.473604 4.294204 0.000000 6.160624 4.987560 5.382141 6.372943 5.489514 3.893130 5.406381 3.403222 3.397200 6.411814 2.149137 7.458231 4.623488 2.155881 1.083786 6.043538 8.056422 8.187604 6.796263 7.770932 5.319883 6.079872 6.684934 5.864707 5.862090 4.293936 2.477914 2.489319 0.000000 2.733929 4.113707 5.580636 5.851678 5.373131 2.690159 2.588304 3.665871 2.771525 2.160486 4.460142 3.423104 4.455239 3.776080 4.513681 1.080298 3.861358 4.687329 2.144347 3.391546 4.782625 4.931244 6.816020 3.666115 2.271993 2.646477 5.366086 4.327638 5.445534 0.000000 4.481543 4.532855 7.700780 5.283570 6.709123 6.357796 5.787678 6.452139 7.224634 3.384131 7.369009 2.136742 6.017179 8.067755 8.130546 3.866347 1.085210 2.721426 3.389841 2.153077 5.118236 3.967674 8.582641 6.476145 6.020189 7.439332 7.691341 8.850751 8.953006 4.946565 0.000000 2.716805 3.210017 4.695619 2.681255 3.617424 4.700032 4.050908 4.452459 6.004540 2.841262 5.605157 2.159490 3.419629 6.908621 6.737630 4.165872 3.260464 1.092939 4.821581 4.466529 2.775135 3.499529 5.327099 4.247637 4.796574 6.478568 5.802944 7.919892 7.651471 4.921448 3.489669 0.000000 2.745549 4.633302 5.412998 4.400682 4.670131 5.187091 4.080226 5.385650 6.385452 2.848440 6.689368 2.156913 4.611306 7.522154 7.653361 4.166030 3.254644 1.094654 4.818518 4.462732 4.339724 4.959815 5.879102 4.207296 4.506397 6.582338 7.095960 8.451059 8.658039 4.924983 3.482715 1.755667 0.000000 3.825562 4.379237 6.420148 4.122007 5.385891 6.057972 5.263082 5.990407 7.239842 3.431206 7.110737 2.148261 5.112266 8.198991 8.140924 4.587500 2.626534 1.091372 4.815693 4.022252 4.306690 4.168732 6.996240 5.581838 5.756269 7.562176 7.339709 9.139628 9.045929 5.548013 2.357424 1.770785 1.772052 0.000000 4.587960 4.946899 7.758567 6.916864 7.274183 4.960757 4.927793 5.598332 4.943474 3.392300 6.132081 3.895434 6.211518 5.561441 6.123422 2.146069 3.394748 5.400272 1.084306 2.153954 6.001941 5.096371 9.014289 5.998053 4.629036 4.825739 6.844674 5.908921 6.830821 2.454863 4.293628 5.884463 5.881325 5.882390 0.000000 5.247783 5.130609 8.635709 6.689962 7.823825 6.435574 6.158157 6.754255 6.849826 3.874905 7.413998 3.415172 6.850823 7.519864 7.780322 3.404262 2.156479 4.687269 2.154404 1.083932 6.146240 4.652426 9.758081 7.107757 6.101075 6.907035 7.884482 8.057981 8.489097 4.288524 2.480776 5.357924 5.354556 4.694172 2.491341 0.000000 4.691980 2.026348 6.550655 3.731962 5.473989 5.071360 5.490375 4.523752 5.764792 3.904130 4.762583 3.680005 4.352953 5.972637 5.508042 3.973719 3.481895 4.423872 3.798363 3.548693 3.232702 1.086782 7.761037 6.285426 6.065753 6.431536 4.759973 6.766125 6.022020 4.620021 3.857567 4.207779 5.441549 4.640912 4.359913 3.962946 0.000000 4.265190 2.089749 6.082319 2.646295 4.835117 5.327109 5.376910 4.727032 6.353486 3.688706 5.314820 3.002440 4.015546 6.815620 6.351360 4.343917 3.099423 3.155085 4.406380 3.847831 2.643175 1.089441 7.066489 5.959866 6.085847 7.009414 5.252237 7.746330 7.006409 5.161756 3.189280 2.811232 4.229006 3.197925 5.260410 4.404031 1.788916 0.000000 5.301686 2.088606 6.235823 2.729406 5.001976 5.614685 6.104611 4.674962 6.500172 4.900549 4.794393 4.577600 4.084087 6.601083 5.820095 5.323965 4.694222 4.787051 5.424014 5.125514 2.701661 1.090551 7.296064 6.667956 6.905700 7.336169 4.422468 7.498742 6.237831 5.911906 4.873364 4.209463 5.805365 4.927913 6.076169 5.590416 1.792147 1.790366 0.000000 5.254169 6.551087 2.019035 5.879047 3.213985 4.741258 4.632764 4.562684 5.574541 6.594267 5.285968 7.348263 4.228181 6.167654 6.043226 7.399142 8.703105 6.943089 8.753878 9.340217 5.537702 7.862441 1.089233 3.688495 5.367661 6.054062 5.558269 6.993866 6.794765 7.138011 9.385066 6.244841 6.642060 7.883885 9.456639 10.411928 8.556328 7.987994 8.194238 0.000000 5.485256 6.001418 2.089985 4.823342 2.588556 5.234005 5.251322 4.606495 6.283659 6.721315 5.232935 7.213293 3.795982 6.746456 6.283989 7.678933 8.527492 6.600425 8.927624 9.310310 4.794681 7.158794 1.091965 4.470891 6.193375 6.967103 5.178580 7.691118 6.954058 7.614420 9.067607 5.709738 6.472911 7.402000 9.719376 10.341096 8.004746 7.252313 7.300014 1.789019 0.000000 4.447768 5.910456 2.088582 4.893189 2.601419 4.798731 4.311944 4.583104 5.941832 5.770532 5.600721 6.243926 3.783277 6.748645 6.603970 6.830889 7.625066 5.565283 8.114668 8.467637 4.786289 7.056356 1.091974 3.380366 5.141309 6.414747 5.828216 7.697156 7.467526 6.823684 8.171053 4.865878 5.194963 6.418449 8.961683 9.527614 7.843183 6.960615 7.437464 1.788761 1.795734 0.000000 C18H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4856,.2288,-1.5671;-.5395,.5035,1.8149;3.0356,1.2529,-.8843;.1258,2.649,1.6539;2.0519,1.7959,-.0923;1.2329,-1.3173,-.6673;.5825,-.6842,-1.8785;1.594,-.5618,.4591;1.5075,-2.687,-.6732;-1.6816,-.2472,-1.0808;2.1976,-1.1837,1.5562;-2.6463,.7429,-.809;1.3645,.9076,.5278;2.1287,-3.3024,.4116;2.4706,-2.5493,1.5334;-1.9546,-1.5965,-.8534;-3.874,.3355,-.2892;-2.3405,2.1937,-1.0668;-3.1956,-1.9726,-.3326;-4.158,-1.0107,-.0443;.2715,1.4704,1.3886;-1.6885,.9121,2.5986;3.7404,2.2913,-1.5935;1.3082,-.0628,-2.4059;.2286,-1.4559,-2.567;1.2191,-3.2775,-1.5365;2.4583,-.5902,2.4254;2.3318,-4.3668,.3854;2.944,-3.0198,2.3873;-1.2165,-2.3569,-1.063;-4.6202,1.092,-.0689;-1.4678,2.5256,-.4989;-2.1143,2.368,-2.1236;-3.1893,2.8213,-.7898;-3.397,-3.0228,-.1528;-5.1192,-1.2989,.3655;-2.2521,-.0005,2.7736;-2.286,1.6294,2.0369;-1.3566,1.3488,3.5412;4.5006,1.77,-2.1738;4.2103,2.9815,-.8899;3.0588,2.8252,-2.2589; 0.3571221 0.2380130 0.2016044 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= 620 RedAO= T EigKep= 1.14D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.23D-07 NBFU= 616 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= 640 640 640 640 640 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.28526522443 -1053.28526522 1 1.048920929487e+03 -6.501254176392e+03 2.377633264176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414738432 LenY= 1414324340 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. PT749.300S Tue Oct 8 01:09:02 2024 -19.19014 -19.18530 -19.15786 -19.12974 -14.39237 -10.32498 -10.24010 -10.23378 -10.22994 -10.22058 -10.21559 -10.20055 -10.19529 -10.18420 -10.18084 -10.18034 -10.18026 -10.17985 -10.17284 -10.17103 -10.17061 -10.16657 -10.15812 -1.12867 -1.11841 -1.06847 -1.03846 -0.90885 -0.86887 -0.85736 -0.78840 -0.77516 -0.77012 -0.74942 -0.74442 -0.70362 -0.69716 -0.67887 -0.64285 -0.61750 -0.61356 -0.59556 -0.58230 -0.56761 -0.54536 -0.53368 -0.52267 -0.50346 -0.49772 -0.49172 -0.48827 -0.48288 -0.47608 -0.47058 -0.45799 -0.45106 -0.44436 -0.43514 -0.42634 -0.42413 -0.41666 -0.41523 -0.40752 -0.39726 -0.38751 -0.38525 -0.38266 -0.37563 -0.37251 -0.36695 -0.35863 -0.35594 -0.34928 -0.33090 -0.32692 -0.32255 -0.31063 -0.30279 -0.27600 -0.26351 -0.26034 -0.25129 -0.22658 -0.07307 -0.03117 -0.02475 -0.01174 -0.00347 0.00510 0.01523 0.01675 0.01977 0.02984 0.03426 0.03541 0.03596 0.04206 0.04667 0.04883 0.05237 0.05686 0.05734 0.06230 0.06670 0.06759 0.07727 0.07997 0.08164 0.08314 0.08742 0.09237 0.09510 0.10057 0.10455 0.10777 0.11098 0.11375 0.11769 0.11966 0.12650 0.12927 0.13125 0.13603 0.13925 0.14000 0.14159 0.14525 0.14707 0.15056 0.15588 0.15906 0.16192 0.16423 0.16646 0.16907 0.17152 0.17531 0.17680 0.18371 0.18554 0.18625 0.19064 0.19196 0.19452 0.19523 0.19938 0.20327 0.20563 0.20890 0.21087 0.21440 0.21641 0.21839 0.21991 0.22202 0.22310 0.22711 0.22852 0.23395 0.23508 0.24097 0.24218 0.24416 0.24949 0.25032 0.25326 0.25557 0.25715 0.26078 0.26528 0.27105 0.27323 0.27586 0.28002 0.28376 0.28920 0.29418 0.29488 0.29961 0.30049 0.30251 0.30311 0.30647 0.31246 0.31614 0.31935 0.32354 0.32897 0.33130 0.33842 0.34288 0.34531 0.34779 0.35084 0.35623 0.35731 0.36417 0.36607 0.36957 0.37597 0.37925 0.38048 0.38363 0.38843 0.39102 0.39504 0.40664 0.41734 0.42107 0.42600 0.43190 0.43255 0.44979 0.46213 0.47026 0.47472 0.48238 0.48457 0.49636 0.49970 0.51056 0.51540 0.52336 0.53126 0.53437 0.53936 0.54492 0.55317 0.55501 0.55933 0.56367 0.56867 0.57315 0.57895 0.58232 0.58357 0.58578 0.59414 0.60492 0.60796 0.61107 0.61440 0.62845 0.64042 0.64167 0.64747 0.65367 0.65688 0.66154 0.66985 0.68204 0.68231 0.68691 0.69482 0.69737 0.70067 0.70754 0.71081 0.71224 0.71689 0.71833 0.72363 0.72428 0.73185 0.73866 0.74699 0.75254 0.75576 0.75698 0.76338 0.76684 0.77322 0.77798 0.78547 0.79297 0.79400 0.80056 0.80521 0.80893 0.82440 0.82757 0.83379 0.84463 0.85206 0.85493 0.85816 0.86671 0.87203 0.88058 0.89127 0.90251 0.91324 0.91939 0.93477 0.94278 0.95047 0.95308 0.95530 0.96858 0.97742 0.98285 0.99536 1.00835 1.01522 1.02526 1.03062 1.03313 1.03896 1.04447 1.04848 1.05490 1.05916 1.06778 1.07904 1.09208 1.09440 1.11433 1.11646 1.12519 1.13115 1.14021 1.15051 1.15859 1.16556 1.17674 1.18250 1.20267 1.20691 1.21561 1.23089 1.24214 1.24679 1.26130 1.27746 1.29481 1.30864 1.31584 1.32265 1.34320 1.36516 1.37101 1.38998 1.40271 1.41156 1.41697 1.43040 1.43536 1.44709 1.45195 1.45880 1.47859 1.48812 1.49524 1.50188 1.51478 1.52462 1.52727 1.53627 1.54183 1.54586 1.55473 1.56125 1.56357 1.57042 1.57316 1.58014 1.58197 1.58370 1.59322 1.59685 1.60030 1.60444 1.61418 1.62520 1.63672 1.64099 1.65616 1.66275 1.66538 1.67305 1.67968 1.68967 1.69944 1.70543 1.71858 1.72167 1.73923 1.74180 1.75268 1.75752 1.76872 1.77298 1.77957 1.78199 1.78891 1.79893 1.80878 1.81228 1.82239 1.82524 1.83539 1.84016 1.84812 1.86698 1.87221 1.87526 1.88959 1.90084 1.90374 1.91625 1.92615 1.93384 1.94153 1.94634 1.95351 1.96103 1.96927 1.97456 1.97701 1.99105 1.99241 2.00147 2.00982 2.02819 2.02969 2.04034 2.05195 2.06418 2.07989 2.08268 2.10842 2.11142 2.12570 2.13996 2.14665 2.15880 2.16829 2.17172 2.18914 2.19803 2.21972 2.23904 2.24747 2.26413 2.28199 2.30170 2.31110 2.32958 2.33792 2.34622 2.39712 2.40925 2.41092 2.42057 2.43643 2.43926 2.44273 2.45596 2.46779 2.48772 2.49167 2.49821 2.50960 2.52421 2.53400 2.54176 2.56624 2.56822 2.57030 2.58838 2.59136 2.60871 2.62143 2.62736 2.63823 2.65083 2.65873 2.67117 2.67776 2.69078 2.70483 2.71312 2.72476 2.73164 2.73679 2.74722 2.75898 2.76478 2.77026 2.77577 2.78165 2.79415 2.80255 2.81305 2.81611 2.82233 2.83157 2.84175 2.84481 2.85019 2.86026 2.86891 2.87409 2.88199 2.88973 2.90398 2.91194 2.92282 2.93169 2.93950 2.95981 2.97377 2.99018 3.00910 3.01845 3.02529 3.03385 3.05192 3.06961 3.07971 3.09986 3.10739 3.12157 3.13795 3.14565 3.15923 3.17898 3.19174 3.20769 3.21760 3.23374 3.25464 3.25713 3.27614 3.30859 3.32043 3.36426 3.36993 3.38553 3.39764 3.41616 3.44086 3.44828 3.52456 3.54932 3.56199 3.59066 3.60043 3.61804 3.64218 3.67718 3.68984 3.77709 3.79156 3.79438 3.80966 3.82488 3.82633 3.86662 3.87297 3.89293 3.96508 4.01422 4.04096 4.04758 4.05793 4.07102 4.09247 4.10534 4.12705 4.16433 4.18307 4.22681 4.24539 4.29622 4.35256 4.37140 4.38853 4.71747 4.85274 4.85679 5.04386 5.10731 5.11001 5.20276 5.23062 5.42430 5.45869 5.47085 5.64679 5.80301 5.82239 5.89231 23.63201 23.65231 23.85158 23.88371 23.90869 23.92781 23.94247 23.95316 23.96701 23.98690 23.99807 24.01867 24.07793 24.09127 24.10111 24.10927 24.18741 24.19559 35.56971 49.90861 49.92539 49.98853 50.03873 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.070002 0.053945 0.061037 -0.327905 -0.148573 0.756253 -0.667762 0.224792 -0.183539 -0.056605 -0.268908 0.373259 -0.357610 -0.308253 -0.332101 -0.089572 -0.279363 -0.597528 -0.298440 -0.309892 -0.039331 -0.251963 -0.250387 0.230275 0.191755 0.158566 0.163837 0.168585 0.170718 0.170290 0.149940 0.181817 0.179913 0.163838 0.161276 0.156796 0.193395 0.194799 0.190595 0.188642 0.176854 0.176558 -0.00000 0.9529 -4.6281 -0.7911 4.7910 -120.4273 -133.8297 -123.8968 -2.8343 -11.1318 -6.3132 5.6240 -7.7784 2.1545 -2.8343 -11.1318 -6.3132 21.8763 -64.8057 18.0593 19.9740 42.4541 15.8197 31.9921 2.0212 -34.7172 -22.8430 -4192.0435 -2510.0240 -1384.8298 128.1585 -210.6484 -28.9427 -90.5291 -90.6806 -5.1127 -1013.9788 -927.1810 -670.8684 -100.2446 -37.6517 -8.9734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-08T00:00:00.000 0 Wavefunction kresoxim-methylCONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.2852652 RMSD=7.295e-09 Dipole=-1.0085352,-1.435656,-0.6889449 Quadrupole=-1.081935,-4.005238,5.087173,2.5012438,-0.0538115,-9.6906532 PG=C01 [X(C18H19N1O4)] 0 1.2714039744 -0.9814335176 0.3979753222 0 -0.3262870618 1.7854377795 -0.7457865815 0 -0.9956393961 -0.2374564481 3.2652720598 0 0.376861934 2.9394268779 1.0557104484 0 -0.4613509228 0.8309425871 2.5849258932 0 -1.1586440778 -1.4796854678 0.3785075882 0 0.2414814239 -1.9266585835 0.7403760109 0 -1.6183729335 -0.1838163318 0.6603824649 0 -2.0318005968 -2.3842331765 -0.2304923424 0 1.6006274311 -0.7658859661 -0.9206191123 0 -2.9208004121 0.1885394582 0.3143805366 0 2.6187720603 0.1852915632 -1.1287897367 0 -0.7590931561 0.8262481083 1.3369741846 0 -3.3366001558 -2.0191231228 -0.5554912553 0 -3.7819275795 -0.7260506954 -0.287039608 0 0.9922192134 -1.4127709638 -1.9968329344 0 2.9866741901 0.4736639692 -2.4420974062 0 3.2714969867 0.8690985526 0.0421495487 0 1.3844374923 -1.1022291268 -3.3016690038 0 2.3782567053 -0.1565394042 -3.5309352833 0 -0.1757731283 1.973145843 0.5643781167 0 0.2586557044 2.7825380407 -1.6205205234 0 -0.5878305812 -0.2081043009 4.6475675801 0 0.3303727873 -2.02463724 1.8236353671 0 0.458599844 -2.8986664552 0.2900557658 0 -1.6771524267 -3.3831749837 -0.4615841304 0 -3.2579444732 1.1973326417 0.5252428706 0 -3.9967925198 -2.737333595 -1.0280427733 0 -4.7912980648 -0.4280284034 -0.5457782466 0 0.2125915763 -2.1436636762 -1.838653037 0 3.7643194845 1.2112075211 -2.612327522 0 2.5398466693 1.4078758462 0.6495397341 0 3.7571327089 0.143856149 0.7027915373 0 4.0252704112 1.5809329719 -0.2987467463 0 0.901800333 -1.6049427896 -4.1323671284 0 2.6803077996 0.0908782751 -4.542101801 0 0.0968198094 2.4070489589 -2.627452891 0 1.3240731654 2.87912843 -1.4145184856 0 -0.2446858803 3.7395288297 -1.4786871371 0 -1.0683868616 -1.0738066723 5.1014987538 0 -0.933613656 0.7099443046 5.1271587287 0 0.4978609574 -0.2965714637 4.7240856908 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2714,-.9814,.398;-.3263,1.7854,-.7458;-.9956,-.2375,3.2653;.3769,2.9394,1.0557;-.4614,.8309,2.5849;-1.1586,-1.4797,.3785;.2415,-1.9267,.7404;-1.6184,-.1838,.6604;-2.0318,-2.3842,-.2305;1.6006,-.7659,-.9206;-2.9208,.1885,.3144;2.6188,.1853,-1.1288;-.7591,.8262,1.337;-3.3366,-2.0191,-.5555;-3.7819,-.7261,-.287;.9922,-1.4128,-1.9968;2.9867,.4737,-2.4421;3.2715,.8691,.0421;1.3844,-1.1022,-3.3017;2.3783,-.1565,-3.5309;-.1758,1.9731,.5644;.2587,2.7825,-1.6205;-.5878,-.2081,4.6476;.3304,-2.0246,1.8236;.4586,-2.8987,.2901;-1.6772,-3.3832,-.4616;-3.2579,1.1973,.5252;-3.9968,-2.7373,-1.028;-4.7913,-.428,-.5458;.2126,-2.1437,-1.8387;3.7643,1.2112,-2.6123;2.5398,1.4079,.6495;3.7571,.1439,.7028;4.0253,1.5809,-.2987;.9018,-1.6049,-4.1324;2.6803,.0909,-4.5421;.0968,2.407,-2.6275;1.3241,2.8791,-1.4145;-.2447,3.7395,-1.4787;-1.0684,-1.0738,5.1015;-.9336,.7099,5.1272;.4979,-.2966,4.7241; oldchk=opt-b3lyp-pople.chk #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 kresoxim-methyl CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 643 A 620 A 620 980 643 83 83 2021.4494722065 42 42 42 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 -0.0493851387 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.393580 0.000000 3.730198 4.541886 0.000000 4.075042 2.251999 4.105912 0.000000 3.327146 3.467412 1.374704 2.736203 0.000000 2.480679 3.552166 3.146921 4.727043 3.270092 0.000000 1.439246 4.038651 3.280087 4.878171 3.391268 1.513633 0.000000 3.009296 2.743129 2.678829 3.727183 2.464204 1.403596 2.550089 0.000000 3.643347 4.534364 4.231152 5.983087 4.553048 1.396957 2.513915 2.409650 0.000000 1.376060 3.202002 4.953940 4.374108 4.369263 3.132223 2.439995 3.633226 4.036069 0.000000 4.353206 3.225762 3.549011 4.357927 3.408365 2.427402 3.828258 1.398100 2.776034 4.783248 0.000000 2.346840 3.373504 5.705301 4.169348 4.867824 4.394652 3.688580 4.614193 5.388620 1.408791 5.724475 0.000000 2.876169 2.333508 2.214894 2.415580 1.282987 2.528958 2.989243 1.488747 3.792615 3.633167 2.474944 4.230933 0.000000 4.818672 4.855191 4.822102 6.401015 5.123685 2.430399 3.806638 2.792670 1.393353 5.106872 2.409012 6.376094 4.280316 0.000000 5.105940 4.296449 4.541040 5.703879 4.658180 2.809366 4.322599 2.423344 2.411579 5.419862 1.392739 6.519819 3.766242 1.393707 0.000000 2.449307 3.678602 5.746538 5.351478 5.304680 3.205142 2.884441 3.922539 3.634335 1.395298 4.818467 2.439872 4.381161 4.602587 5.117368 0.000000 3.622910 3.946382 6.995611 5.012561 6.106348 5.380990 4.840017 5.591433 6.184162 2.402604 6.525161 1.394019 5.332586 7.053869 7.203996 2.781141 0.000000 2.747991 3.795335 5.460901 3.700335 4.516782 5.025542 4.181480 5.040007 6.227637 2.528221 6.235529 1.504906 4.233682 7.236432 7.239038 3.815689 2.531595 0.000000 3.703341 4.218736 7.038275 6.028014 6.464989 4.489258 4.280673 5.055512 4.769313 2.414387 5.768620 2.811173 5.461754 5.538085 5.993399 1.397451 2.406131 4.316046 0.000000 4.164362 4.340839 7.588027 5.884548 6.814855 5.435451 5.093450 5.791454 5.941729 2.791014 6.556336 2.438237 5.874128 6.706868 6.985347 2.419233 1.397461 3.823185 1.390888 0.000000 3.294169 1.332074 3.585216 1.216763 2.338546 3.594806 3.926010 2.596690 4.802438 3.586518 3.283671 3.724610 1.500847 5.213746 4.584204 4.403231 4.613937 3.657228 5.180590 5.275435 0.000000 4.389472 1.449664 5.879166 2.683430 4.691792 4.916442 5.267890 4.186289 5.820128 3.857728 4.536696 3.543676 3.689127 6.092299 5.514951 4.275552 3.667148 3.937377 4.380075 4.096409 2.370153 0.000000 4.702534 5.755943 1.441496 4.872271 2.313030 4.490837 4.348256 4.118283 5.533178 6.008758 4.937265 6.618411 3.472642 6.156894 5.900921 6.935116 7.969018 6.104478 8.238912 8.699899 4.647589 6.996385 0.000000 2.001579 4.642177 2.651535 5.023326 3.059530 2.145353 1.091308 2.922223 3.150970 3.275505 4.212615 4.340204 3.090521 4.371151 4.801280 3.925353 5.611945 4.494175 5.313251 6.029514 4.221870 5.914075 3.481017 0.000000 2.085205 4.861054 4.248384 5.888654 4.474676 2.153325 1.093036 3.438222 2.595709 2.705312 4.577311 4.023713 4.056329 3.986488 4.799518 2.778938 5.022791 4.708492 4.121268 5.079795 4.920593 5.997196 5.227050 1.769812 0.000000 3.898870 5.349782 4.924374 6.818831 5.340242 2.144266 2.692082 3.390894 1.084926 4.219568 3.860819 5.624419 4.668714 2.150168 3.394238 3.655821 6.367803 6.544059 4.758375 6.023158 5.656581 6.565554 6.113193 3.331368 2.315415 0.000000 5.027745 3.249000 3.832023 4.065477 3.492488 3.405146 4.695912 2.148029 3.860334 5.436034 1.084340 6.188364 2.653464 3.394077 2.152618 5.589043 6.951551 6.555511 6.440881 7.074766 3.178553 4.414029 5.108652 4.994290 5.535813 4.945076 0.000000 5.733289 5.831616 5.804210 7.463008 6.187527 3.408101 4.663418 3.876611 2.149874 5.935424 3.394200 7.233089 5.364244 1.083967 2.154185 5.251977 7.815297 8.184112 6.066348 7.318895 6.270934 6.994916 7.087353 5.231096 4.649079 2.473604 4.294204 0.000000 6.160624 4.987560 5.382141 6.372943 5.489514 3.893130 5.406381 3.403222 3.397200 6.411814 2.149137 7.458231 4.623488 2.155881 1.083786 6.043538 8.056422 8.187604 6.796263 7.770932 5.319883 6.079872 6.684934 5.864707 5.862090 4.293936 2.477914 2.489319 0.000000 2.733929 4.113707 5.580636 5.851678 5.373131 2.690159 2.588304 3.665871 2.771525 2.160486 4.460142 3.423104 4.455239 3.776080 4.513681 1.080298 3.861358 4.687329 2.144347 3.391546 4.782625 4.931244 6.816020 3.666115 2.271993 2.646477 5.366086 4.327638 5.445534 0.000000 4.481543 4.532855 7.700780 5.283570 6.709123 6.357796 5.787678 6.452139 7.224634 3.384131 7.369009 2.136742 6.017179 8.067755 8.130546 3.866347 1.085210 2.721426 3.389841 2.153077 5.118236 3.967674 8.582641 6.476145 6.020189 7.439332 7.691341 8.850751 8.953006 4.946565 0.000000 2.716805 3.210017 4.695619 2.681255 3.617424 4.700032 4.050908 4.452459 6.004540 2.841262 5.605157 2.159490 3.419629 6.908621 6.737630 4.165872 3.260464 1.092939 4.821581 4.466529 2.775135 3.499529 5.327099 4.247637 4.796574 6.478568 5.802944 7.919892 7.651471 4.921448 3.489669 0.000000 2.745549 4.633302 5.412998 4.400682 4.670131 5.187091 4.080226 5.385650 6.385452 2.848440 6.689368 2.156913 4.611306 7.522154 7.653361 4.166030 3.254644 1.094654 4.818518 4.462732 4.339724 4.959815 5.879102 4.207296 4.506397 6.582338 7.095960 8.451059 8.658039 4.924983 3.482715 1.755667 0.000000 3.825562 4.379237 6.420148 4.122007 5.385891 6.057972 5.263082 5.990407 7.239842 3.431206 7.110737 2.148261 5.112266 8.198991 8.140924 4.587500 2.626534 1.091372 4.815693 4.022252 4.306690 4.168732 6.996240 5.581838 5.756269 7.562176 7.339709 9.139628 9.045929 5.548013 2.357424 1.770785 1.772052 0.000000 4.587960 4.946899 7.758567 6.916864 7.274183 4.960757 4.927793 5.598332 4.943474 3.392300 6.132081 3.895434 6.211518 5.561441 6.123422 2.146069 3.394748 5.400272 1.084306 2.153954 6.001941 5.096371 9.014289 5.998053 4.629036 4.825739 6.844674 5.908921 6.830821 2.454863 4.293628 5.884463 5.881325 5.882390 0.000000 5.247783 5.130609 8.635709 6.689962 7.823825 6.435574 6.158157 6.754255 6.849826 3.874905 7.413998 3.415172 6.850823 7.519864 7.780322 3.404262 2.156479 4.687269 2.154404 1.083932 6.146240 4.652426 9.758081 7.107757 6.101075 6.907035 7.884482 8.057981 8.489097 4.288524 2.480776 5.357924 5.354556 4.694172 2.491341 0.000000 4.691980 2.026348 6.550655 3.731962 5.473989 5.071360 5.490375 4.523752 5.764792 3.904130 4.762583 3.680005 4.352953 5.972637 5.508042 3.973719 3.481895 4.423872 3.798363 3.548693 3.232702 1.086782 7.761037 6.285426 6.065753 6.431536 4.759973 6.766125 6.022020 4.620021 3.857567 4.207779 5.441549 4.640912 4.359913 3.962946 0.000000 4.265190 2.089749 6.082319 2.646295 4.835117 5.327109 5.376910 4.727032 6.353486 3.688706 5.314820 3.002440 4.015546 6.815620 6.351360 4.343917 3.099423 3.155085 4.406380 3.847831 2.643175 1.089441 7.066489 5.959866 6.085847 7.009414 5.252237 7.746330 7.006409 5.161756 3.189280 2.811232 4.229006 3.197925 5.260410 4.404031 1.788916 0.000000 5.301686 2.088606 6.235823 2.729406 5.001976 5.614685 6.104611 4.674962 6.500172 4.900549 4.794393 4.577600 4.084087 6.601083 5.820095 5.323965 4.694222 4.787051 5.424014 5.125514 2.701661 1.090551 7.296064 6.667956 6.905700 7.336169 4.422468 7.498742 6.237831 5.911906 4.873364 4.209463 5.805365 4.927913 6.076169 5.590416 1.792147 1.790366 0.000000 5.254169 6.551087 2.019035 5.879047 3.213985 4.741258 4.632764 4.562684 5.574541 6.594267 5.285968 7.348263 4.228181 6.167654 6.043226 7.399142 8.703105 6.943089 8.753878 9.340217 5.537702 7.862441 1.089233 3.688495 5.367661 6.054062 5.558269 6.993866 6.794765 7.138011 9.385066 6.244841 6.642060 7.883885 9.456639 10.411928 8.556328 7.987994 8.194238 0.000000 5.485256 6.001418 2.089985 4.823342 2.588556 5.234005 5.251322 4.606495 6.283659 6.721315 5.232935 7.213293 3.795982 6.746456 6.283989 7.678933 8.527492 6.600425 8.927624 9.310310 4.794681 7.158794 1.091965 4.470891 6.193375 6.967103 5.178580 7.691118 6.954058 7.614420 9.067607 5.709738 6.472911 7.402000 9.719376 10.341096 8.004746 7.252313 7.300014 1.789019 0.000000 4.447768 5.910456 2.088582 4.893189 2.601419 4.798731 4.311944 4.583104 5.941832 5.770532 5.600721 6.243926 3.783277 6.748645 6.603970 6.830889 7.625066 5.565283 8.114668 8.467637 4.786289 7.056356 1.091974 3.380366 5.141309 6.414747 5.828216 7.697156 7.467526 6.823684 8.171053 4.865878 5.194963 6.418449 8.961683 9.527614 7.843183 6.960615 7.437464 1.788761 1.795734 0.000000 C18H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4856,.2288,-1.5671;-.5395,.5035,1.8149;3.0356,1.2529,-.8843;.1258,2.649,1.6539;2.0519,1.7959,-.0923;1.2329,-1.3173,-.6673;.5825,-.6842,-1.8785;1.594,-.5618,.4591;1.5075,-2.687,-.6732;-1.6816,-.2472,-1.0808;2.1976,-1.1837,1.5562;-2.6463,.7429,-.809;1.3645,.9076,.5278;2.1287,-3.3024,.4116;2.4706,-2.5493,1.5334;-1.9546,-1.5965,-.8534;-3.874,.3355,-.2892;-2.3405,2.1937,-1.0668;-3.1956,-1.9726,-.3326;-4.158,-1.0107,-.0443;.2715,1.4704,1.3886;-1.6885,.9121,2.5986;3.7404,2.2913,-1.5935;1.3082,-.0628,-2.4059;.2286,-1.4559,-2.567;1.2191,-3.2775,-1.5365;2.4583,-.5902,2.4254;2.3318,-4.3668,.3854;2.944,-3.0198,2.3873;-1.2165,-2.3569,-1.063;-4.6202,1.092,-.0689;-1.4678,2.5256,-.4989;-2.1143,2.368,-2.1236;-3.1893,2.8213,-.7898;-3.397,-3.0228,-.1528;-5.1192,-1.2989,.3655;-2.2521,-.0005,2.7736;-2.286,1.6294,2.0369;-1.3566,1.3488,3.5412;4.5006,1.77,-2.1738;4.2103,2.9815,-.8899;3.0588,2.8252,-2.2589; 0.3571221 0.2380130 0.2016044 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= 620 RedAO= T EigKep= 1.14D-06 NBF= 620 NBsUse= 616 1.00D-06 EigRej= 9.23D-07 NBFU= 616 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= 640 640 640 640 640 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.28526522444 -1053.28526522 1 1.048920929487e+03 -6.501254176392e+03 2.377633264176e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414738432 LenY= 1414324340 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 3.5267 351.56 0.0180 0.000 83 84 0.70580 -1053.15566278 2 Singlet-A 4.1819 296.48 0.0161 0.000 79 84 0.13707 81 84 0.51525 82 84 0.44973 3 Singlet-A 4.2791 289.74 0.0031 0.000 79 84 -0.10564 80 84 0.19950 81 84 -0.40382 82 84 0.52606 4 Singlet-A 4.4455 278.90 0.0039 0.000 80 84 0.66348 81 84 0.17711 82 84 -0.13556 5 Singlet-A 4.6459 266.87 0.0035 0.000 83 85 0.69773 6 Singlet-A 4.8636 254.92 0.0050 0.000 83 86 0.69063 7 Singlet-A 4.8993 253.07 0.0212 0.000 78 84 0.67095 79 84 -0.16692 8 Singlet-A 4.9629 249.82 0.1567 0.000 77 84 0.37570 78 84 0.19931 79 84 0.50638 80 84 0.10841 81 84 -0.17726 9 Singlet-A 5.0483 245.59 0.0285 0.000 82 88 -0.27460 83 86 -0.10849 83 87 0.61726 10 Singlet-A 5.1806 239.32 0.1039 0.000 77 84 0.55851 79 84 -0.40299 PT34536.600S Tue Oct 8 02:21:24 2024 -19.19014 -19.18530 -19.15786 -19.12974 -14.39237 -10.32498 -10.24010 -10.23378 -10.22994 -10.22058 -10.21559 -10.20055 -10.19529 -10.18420 -10.18084 -10.18034 -10.18026 -10.17985 -10.17284 -10.17103 -10.17061 -10.16657 -10.15812 -1.12867 -1.11841 -1.06847 -1.03846 -0.90885 -0.86887 -0.85736 -0.78840 -0.77516 -0.77012 -0.74942 -0.74442 -0.70362 -0.69716 -0.67887 -0.64285 -0.61750 -0.61356 -0.59556 -0.58230 -0.56761 -0.54536 -0.53368 -0.52267 -0.50346 -0.49772 -0.49172 -0.48827 -0.48288 -0.47608 -0.47058 -0.45799 -0.45106 -0.44436 -0.43514 -0.42634 -0.42413 -0.41666 -0.41523 -0.40752 -0.39726 -0.38751 -0.38525 -0.38266 -0.37563 -0.37251 -0.36695 -0.35863 -0.35594 -0.34928 -0.33090 -0.32692 -0.32255 -0.31063 -0.30279 -0.27600 -0.26351 -0.26034 -0.25129 -0.22658 -0.07307 -0.03117 -0.02475 -0.01174 -0.00347 0.00510 0.01523 0.01675 0.01977 0.02984 0.03426 0.03541 0.03596 0.04206 0.04667 0.04883 0.05237 0.05686 0.05734 0.06230 0.06670 0.06759 0.07727 0.07997 0.08164 0.08314 0.08742 0.09237 0.09510 0.10057 0.10455 0.10777 0.11098 0.11375 0.11769 0.11966 0.12650 0.12927 0.13125 0.13603 0.13925 0.14000 0.14159 0.14525 0.14707 0.15056 0.15588 0.15906 0.16192 0.16423 0.16646 0.16907 0.17152 0.17531 0.17680 0.18371 0.18554 0.18625 0.19064 0.19196 0.19452 0.19523 0.19938 0.20327 0.20563 0.20890 0.21087 0.21440 0.21641 0.21839 0.21991 0.22202 0.22310 0.22711 0.22852 0.23395 0.23508 0.24097 0.24218 0.24416 0.24949 0.25032 0.25326 0.25557 0.25715 0.26078 0.26528 0.27105 0.27323 0.27586 0.28002 0.28376 0.28920 0.29418 0.29488 0.29961 0.30049 0.30251 0.30311 0.30647 0.31246 0.31614 0.31935 0.32354 0.32897 0.33130 0.33842 0.34288 0.34531 0.34779 0.35084 0.35623 0.35731 0.36417 0.36607 0.36957 0.37597 0.37925 0.38048 0.38363 0.38843 0.39102 0.39504 0.40664 0.41734 0.42107 0.42600 0.43190 0.43255 0.44979 0.46213 0.47026 0.47472 0.48238 0.48457 0.49636 0.49970 0.51056 0.51540 0.52336 0.53126 0.53437 0.53936 0.54492 0.55317 0.55501 0.55933 0.56367 0.56867 0.57315 0.57895 0.58232 0.58357 0.58578 0.59414 0.60492 0.60796 0.61107 0.61440 0.62845 0.64042 0.64167 0.64747 0.65367 0.65688 0.66154 0.66985 0.68204 0.68231 0.68691 0.69482 0.69737 0.70067 0.70754 0.71081 0.71224 0.71689 0.71833 0.72363 0.72428 0.73185 0.73866 0.74699 0.75254 0.75576 0.75698 0.76338 0.76684 0.77322 0.77798 0.78547 0.79297 0.79400 0.80056 0.80521 0.80893 0.82440 0.82757 0.83379 0.84463 0.85206 0.85493 0.85816 0.86671 0.87203 0.88058 0.89127 0.90251 0.91324 0.91939 0.93477 0.94278 0.95047 0.95308 0.95530 0.96858 0.97742 0.98285 0.99536 1.00835 1.01522 1.02526 1.03062 1.03313 1.03896 1.04447 1.04848 1.05490 1.05916 1.06778 1.07904 1.09208 1.09440 1.11433 1.11646 1.12519 1.13115 1.14021 1.15051 1.15859 1.16556 1.17674 1.18250 1.20267 1.20691 1.21561 1.23089 1.24214 1.24679 1.26130 1.27746 1.29481 1.30864 1.31584 1.32265 1.34320 1.36516 1.37101 1.38998 1.40271 1.41156 1.41697 1.43040 1.43536 1.44709 1.45195 1.45880 1.47859 1.48812 1.49524 1.50188 1.51478 1.52462 1.52727 1.53627 1.54183 1.54586 1.55473 1.56125 1.56357 1.57042 1.57316 1.58014 1.58197 1.58370 1.59322 1.59685 1.60030 1.60444 1.61418 1.62520 1.63672 1.64099 1.65616 1.66275 1.66538 1.67305 1.67968 1.68967 1.69944 1.70543 1.71858 1.72167 1.73923 1.74180 1.75268 1.75752 1.76872 1.77298 1.77957 1.78199 1.78891 1.79893 1.80878 1.81228 1.82239 1.82524 1.83539 1.84016 1.84812 1.86698 1.87221 1.87526 1.88959 1.90084 1.90374 1.91625 1.92615 1.93384 1.94153 1.94634 1.95351 1.96103 1.96927 1.97456 1.97701 1.99105 1.99241 2.00147 2.00982 2.02819 2.02969 2.04034 2.05195 2.06418 2.07989 2.08268 2.10842 2.11142 2.12570 2.13996 2.14665 2.15880 2.16829 2.17172 2.18914 2.19803 2.21972 2.23904 2.24747 2.26413 2.28199 2.30170 2.31110 2.32958 2.33792 2.34622 2.39712 2.40925 2.41092 2.42057 2.43643 2.43926 2.44273 2.45596 2.46779 2.48772 2.49167 2.49821 2.50960 2.52421 2.53400 2.54176 2.56624 2.56822 2.57030 2.58838 2.59136 2.60871 2.62143 2.62736 2.63823 2.65083 2.65873 2.67117 2.67776 2.69078 2.70483 2.71312 2.72476 2.73164 2.73679 2.74722 2.75898 2.76478 2.77026 2.77577 2.78165 2.79415 2.80255 2.81305 2.81611 2.82233 2.83157 2.84175 2.84481 2.85019 2.86026 2.86891 2.87409 2.88199 2.88973 2.90398 2.91194 2.92282 2.93169 2.93950 2.95981 2.97377 2.99018 3.00910 3.01845 3.02529 3.03385 3.05192 3.06961 3.07971 3.09986 3.10739 3.12157 3.13795 3.14565 3.15923 3.17898 3.19174 3.20769 3.21760 3.23374 3.25464 3.25713 3.27614 3.30859 3.32043 3.36426 3.36993 3.38553 3.39764 3.41616 3.44086 3.44828 3.52456 3.54932 3.56199 3.59066 3.60043 3.61804 3.64218 3.67718 3.68984 3.77709 3.79156 3.79438 3.80966 3.82488 3.82633 3.86662 3.87297 3.89293 3.96508 4.01422 4.04096 4.04758 4.05793 4.07102 4.09247 4.10534 4.12705 4.16433 4.18307 4.22681 4.24539 4.29622 4.35256 4.37140 4.38853 4.71747 4.85274 4.85679 5.04386 5.10731 5.11001 5.20276 5.23062 5.42430 5.45869 5.47085 5.64679 5.80301 5.82239 5.89231 23.63201 23.65231 23.85158 23.88371 23.90869 23.92781 23.94247 23.95316 23.96701 23.98690 23.99807 24.01867 24.07793 24.09127 24.10111 24.10927 24.18741 24.19559 35.56971 49.90861 49.92539 49.98853 50.03873 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.070002 0.053945 0.061037 -0.327905 -0.148573 0.756253 -0.667762 0.224792 -0.183539 -0.056605 -0.268908 0.373259 -0.357610 -0.308253 -0.332101 -0.089572 -0.279363 -0.597528 -0.298440 -0.309892 -0.039331 -0.251963 -0.250387 0.230275 0.191755 0.158566 0.163837 0.168585 0.170718 0.170290 0.149940 0.181817 0.179913 0.163838 0.161276 0.156796 0.193395 0.194799 0.190595 0.188642 0.176854 0.176558 -0.00000 0.9529 -4.6281 -0.7911 4.7910 -120.4273 -133.8297 -123.8968 -2.8343 -11.1318 -6.3132 5.6240 -7.7784 2.1545 -2.8343 -11.1318 -6.3132 21.8763 -64.8057 18.0593 19.9740 42.4541 15.8197 31.9921 2.0212 -34.7172 -22.8430 -4192.0435 -2510.0240 -1384.8298 128.1585 -210.6484 -28.9427 -90.5291 -90.6806 -5.1127 -1013.9788 -927.1810 -670.8684 -100.2446 -37.6517 -8.9734 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-08T00:00:00.000 0 Electronic spectrum kresoxim-methyl CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.2852652 RMSD=9.449e-09 PG=C01 [X(C18H19N1O4)] 0 1.2714039744 -0.9814335176 0.3979753222 0 -0.3262870618 1.7854377795 -0.7457865815 0 -0.9956393961 -0.2374564481 3.2652720598 0 0.376861934 2.9394268779 1.0557104484 0 -0.4613509228 0.8309425871 2.5849258932 0 -1.1586440778 -1.4796854678 0.3785075882 0 0.2414814239 -1.9266585835 0.7403760109 0 -1.6183729335 -0.1838163318 0.6603824649 0 -2.0318005968 -2.3842331765 -0.2304923424 0 1.6006274311 -0.7658859661 -0.9206191123 0 -2.9208004121 0.1885394582 0.3143805366 0 2.6187720603 0.1852915632 -1.1287897367 0 -0.7590931561 0.8262481083 1.3369741846 0 -3.3366001558 -2.0191231228 -0.5554912553 0 -3.7819275795 -0.7260506954 -0.287039608 0 0.9922192134 -1.4127709638 -1.9968329344 0 2.9866741901 0.4736639692 -2.4420974062 0 3.2714969867 0.8690985526 0.0421495487 0 1.3844374923 -1.1022291268 -3.3016690038 0 2.3782567053 -0.1565394042 -3.5309352833 0 -0.1757731283 1.973145843 0.5643781167 0 0.2586557044 2.7825380407 -1.6205205234 0 -0.5878305812 -0.2081043009 4.6475675801 0 0.3303727873 -2.02463724 1.8236353671 0 0.458599844 -2.8986664552 0.2900557658 0 -1.6771524267 -3.3831749837 -0.4615841304 0 -3.2579444732 1.1973326417 0.5252428706 0 -3.9967925198 -2.737333595 -1.0280427733 0 -4.7912980648 -0.4280284034 -0.5457782466 0 0.2125915763 -2.1436636762 -1.838653037 0 3.7643194845 1.2112075211 -2.612327522 0 2.5398466693 1.4078758462 0.6495397341 0 3.7571327089 0.143856149 0.7027915373 0 4.0252704112 1.5809329719 -0.2987467463 0 0.901800333 -1.6049427896 -4.1323671284 0 2.6803077996 0.0908782751 -4.542101801 0 0.0968198094 2.4070489589 -2.627452891 0 1.3240731654 2.87912843 -1.4145184856 0 -0.2446858803 3.7395288297 -1.4786871371 0 -1.0683868616 -1.0738066723 5.1014987538 0 -0.933613656 0.7099443046 5.1271587287 0 0.4978609574 -0.2965714637 4.7240856908 Gaussian 16 8-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 120 C1[X(C18H19NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.2714,-.9814,.398;-.3263,1.7854,-.7458;-.9956,-.2375,3.2653;.3769,2.9394,1.0557;-.4614,.8309,2.5849;-1.1586,-1.4797,.3785;.2415,-1.9267,.7404;-1.6184,-.1838,.6604;-2.0318,-2.3842,-.2305;1.6006,-.7659,-.9206;-2.9208,.1885,.3144;2.6188,.1853,-1.1288;-.7591,.8262,1.337;-3.3366,-2.0191,-.5555;-3.7819,-.7261,-.287;.9922,-1.4128,-1.9968;2.9867,.4737,-2.4421;3.2715,.8691,.0421;1.3844,-1.1022,-3.3017;2.3783,-.1565,-3.5309;-.1758,1.9731,.5644;.2587,2.7825,-1.6205;-.5878,-.2081,4.6476;.3304,-2.0246,1.8236;.4586,-2.8987,.2901;-1.6772,-3.3832,-.4616;-3.2579,1.1973,.5252;-3.9968,-2.7373,-1.028;-4.7913,-.428,-.5458;.2126,-2.1437,-1.8387;3.7643,1.2112,-2.6123;2.5398,1.4079,.6495;3.7571,.1439,.7028;4.0253,1.5809,-.2987;.9018,-1.6049,-4.1324;2.6803,.0909,-4.5421;.0968,2.407,-2.6275;1.3241,2.8791,-1.4145;-.2447,3.7395,-1.4787;-1.0684,-1.0738,5.1015;-.9336,.7099,5.1272;.4979,-.2966,4.7241; oldchk=opt-b3lyp-pople.chk #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 kresoxim-methyl CONF6 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1206 A 1068 A 1068 1543 1206 83 83 2021.4494722065 42 42 42 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 -0.0493851387 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.393580 0.000000 3.730198 4.541886 0.000000 4.075042 2.251999 4.105912 0.000000 3.327146 3.467412 1.374704 2.736203 0.000000 2.480679 3.552166 3.146921 4.727043 3.270092 0.000000 1.439246 4.038651 3.280087 4.878171 3.391268 1.513633 0.000000 3.009296 2.743129 2.678829 3.727183 2.464204 1.403596 2.550089 0.000000 3.643347 4.534364 4.231152 5.983087 4.553048 1.396957 2.513915 2.409650 0.000000 1.376060 3.202002 4.953940 4.374108 4.369263 3.132223 2.439995 3.633226 4.036069 0.000000 4.353206 3.225762 3.549011 4.357927 3.408365 2.427402 3.828258 1.398100 2.776034 4.783248 0.000000 2.346840 3.373504 5.705301 4.169348 4.867824 4.394652 3.688580 4.614193 5.388620 1.408791 5.724475 0.000000 2.876169 2.333508 2.214894 2.415580 1.282987 2.528958 2.989243 1.488747 3.792615 3.633167 2.474944 4.230933 0.000000 4.818672 4.855191 4.822102 6.401015 5.123685 2.430399 3.806638 2.792670 1.393353 5.106872 2.409012 6.376094 4.280316 0.000000 5.105940 4.296449 4.541040 5.703879 4.658180 2.809366 4.322599 2.423344 2.411579 5.419862 1.392739 6.519819 3.766242 1.393707 0.000000 2.449307 3.678602 5.746538 5.351478 5.304680 3.205142 2.884441 3.922539 3.634335 1.395298 4.818467 2.439872 4.381161 4.602587 5.117368 0.000000 3.622910 3.946382 6.995611 5.012561 6.106348 5.380990 4.840017 5.591433 6.184162 2.402604 6.525161 1.394019 5.332586 7.053869 7.203996 2.781141 0.000000 2.747991 3.795335 5.460901 3.700335 4.516782 5.025542 4.181480 5.040007 6.227637 2.528221 6.235529 1.504906 4.233682 7.236432 7.239038 3.815689 2.531595 0.000000 3.703341 4.218736 7.038275 6.028014 6.464989 4.489258 4.280673 5.055512 4.769313 2.414387 5.768620 2.811173 5.461754 5.538085 5.993399 1.397451 2.406131 4.316046 0.000000 4.164362 4.340839 7.588027 5.884548 6.814855 5.435451 5.093450 5.791454 5.941729 2.791014 6.556336 2.438237 5.874128 6.706868 6.985347 2.419233 1.397461 3.823185 1.390888 0.000000 3.294169 1.332074 3.585216 1.216763 2.338546 3.594806 3.926010 2.596690 4.802438 3.586518 3.283671 3.724610 1.500847 5.213746 4.584204 4.403231 4.613937 3.657228 5.180590 5.275435 0.000000 4.389472 1.449664 5.879166 2.683430 4.691792 4.916442 5.267890 4.186289 5.820128 3.857728 4.536696 3.543676 3.689127 6.092299 5.514951 4.275552 3.667148 3.937377 4.380075 4.096409 2.370153 0.000000 4.702534 5.755943 1.441496 4.872271 2.313030 4.490837 4.348256 4.118283 5.533178 6.008758 4.937265 6.618411 3.472642 6.156894 5.900921 6.935116 7.969018 6.104478 8.238912 8.699899 4.647589 6.996385 0.000000 2.001579 4.642177 2.651535 5.023326 3.059530 2.145353 1.091308 2.922223 3.150970 3.275505 4.212615 4.340204 3.090521 4.371151 4.801280 3.925353 5.611945 4.494175 5.313251 6.029514 4.221870 5.914075 3.481017 0.000000 2.085205 4.861054 4.248384 5.888654 4.474676 2.153325 1.093036 3.438222 2.595709 2.705312 4.577311 4.023713 4.056329 3.986488 4.799518 2.778938 5.022791 4.708492 4.121268 5.079795 4.920593 5.997196 5.227050 1.769812 0.000000 3.898870 5.349782 4.924374 6.818831 5.340242 2.144266 2.692082 3.390894 1.084926 4.219568 3.860819 5.624419 4.668714 2.150168 3.394238 3.655821 6.367803 6.544059 4.758375 6.023158 5.656581 6.565554 6.113193 3.331368 2.315415 0.000000 5.027745 3.249000 3.832023 4.065477 3.492488 3.405146 4.695912 2.148029 3.860334 5.436034 1.084340 6.188364 2.653464 3.394077 2.152618 5.589043 6.951551 6.555511 6.440881 7.074766 3.178553 4.414029 5.108652 4.994290 5.535813 4.945076 0.000000 5.733289 5.831616 5.804210 7.463008 6.187527 3.408101 4.663418 3.876611 2.149874 5.935424 3.394200 7.233089 5.364244 1.083967 2.154185 5.251977 7.815297 8.184112 6.066348 7.318895 6.270934 6.994916 7.087353 5.231096 4.649079 2.473604 4.294204 0.000000 6.160624 4.987560 5.382141 6.372943 5.489514 3.893130 5.406381 3.403222 3.397200 6.411814 2.149137 7.458231 4.623488 2.155881 1.083786 6.043538 8.056422 8.187604 6.796263 7.770932 5.319883 6.079872 6.684934 5.864707 5.862090 4.293936 2.477914 2.489319 0.000000 2.733929 4.113707 5.580636 5.851678 5.373131 2.690159 2.588304 3.665871 2.771525 2.160486 4.460142 3.423104 4.455239 3.776080 4.513681 1.080298 3.861358 4.687329 2.144347 3.391546 4.782625 4.931244 6.816020 3.666115 2.271993 2.646477 5.366086 4.327638 5.445534 0.000000 4.481543 4.532855 7.700780 5.283570 6.709123 6.357796 5.787678 6.452139 7.224634 3.384131 7.369009 2.136742 6.017179 8.067755 8.130546 3.866347 1.085210 2.721426 3.389841 2.153077 5.118236 3.967674 8.582641 6.476145 6.020189 7.439332 7.691341 8.850751 8.953006 4.946565 0.000000 2.716805 3.210017 4.695619 2.681255 3.617424 4.700032 4.050908 4.452459 6.004540 2.841262 5.605157 2.159490 3.419629 6.908621 6.737630 4.165872 3.260464 1.092939 4.821581 4.466529 2.775135 3.499529 5.327099 4.247637 4.796574 6.478568 5.802944 7.919892 7.651471 4.921448 3.489669 0.000000 2.745549 4.633302 5.412998 4.400682 4.670131 5.187091 4.080226 5.385650 6.385452 2.848440 6.689368 2.156913 4.611306 7.522154 7.653361 4.166030 3.254644 1.094654 4.818518 4.462732 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4.288524 2.480776 5.357924 5.354556 4.694172 2.491341 0.000000 4.691980 2.026348 6.550655 3.731962 5.473989 5.071360 5.490375 4.523752 5.764792 3.904130 4.762583 3.680005 4.352953 5.972637 5.508042 3.973719 3.481895 4.423872 3.798363 3.548693 3.232702 1.086782 7.761037 6.285426 6.065753 6.431536 4.759973 6.766125 6.022020 4.620021 3.857567 4.207779 5.441549 4.640912 4.359913 3.962946 0.000000 4.265190 2.089749 6.082319 2.646295 4.835117 5.327109 5.376910 4.727032 6.353486 3.688706 5.314820 3.002440 4.015546 6.815620 6.351360 4.343917 3.099423 3.155085 4.406380 3.847831 2.643175 1.089441 7.066489 5.959866 6.085847 7.009414 5.252237 7.746330 7.006409 5.161756 3.189280 2.811232 4.229006 3.197925 5.260410 4.404031 1.788916 0.000000 5.301686 2.088606 6.235823 2.729406 5.001976 5.614685 6.104611 4.674962 6.500172 4.900549 4.794393 4.577600 4.084087 6.601083 5.820095 5.323965 4.694222 4.787051 5.424014 5.125514 2.701661 1.090551 7.296064 6.667956 6.905700 7.336169 4.422468 7.498742 6.237831 5.911906 4.873364 4.209463 5.805365 4.927913 6.076169 5.590416 1.792147 1.790366 0.000000 5.254169 6.551087 2.019035 5.879047 3.213985 4.741258 4.632764 4.562684 5.574541 6.594267 5.285968 7.348263 4.228181 6.167654 6.043226 7.399142 8.703105 6.943089 8.753878 9.340217 5.537702 7.862441 1.089233 3.688495 5.367661 6.054062 5.558269 6.993866 6.794765 7.138011 9.385066 6.244841 6.642060 7.883885 9.456639 10.411928 8.556328 7.987994 8.194238 0.000000 5.485256 6.001418 2.089985 4.823342 2.588556 5.234005 5.251322 4.606495 6.283659 6.721315 5.232935 7.213293 3.795982 6.746456 6.283989 7.678933 8.527492 6.600425 8.927624 9.310310 4.794681 7.158794 1.091965 4.470891 6.193375 6.967103 5.178580 7.691118 6.954058 7.614420 9.067607 5.709738 6.472911 7.402000 9.719376 10.341096 8.004746 7.252313 7.300014 1.789019 0.000000 4.447768 5.910456 2.088582 4.893189 2.601419 4.798731 4.311944 4.583104 5.941832 5.770532 5.600721 6.243926 3.783277 6.748645 6.603970 6.830889 7.625066 5.565283 8.114668 8.467637 4.786289 7.056356 1.091974 3.380366 5.141309 6.414747 5.828216 7.697156 7.467526 6.823684 8.171053 4.865878 5.194963 6.418449 8.961683 9.527614 7.843183 6.960615 7.437464 1.788761 1.795734 0.000000 C18H19NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 294.1968999999998 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;5;1;2;3;4;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42/rA:42nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.4856,.2288,-1.5671;-.5395,.5035,1.8149;3.0356,1.2529,-.8843;.1258,2.649,1.6539;2.0519,1.7959,-.0923;1.2329,-1.3173,-.6673;.5825,-.6842,-1.8785;1.594,-.5618,.4591;1.5075,-2.687,-.6732;-1.6816,-.2472,-1.0808;2.1976,-1.1837,1.5562;-2.6463,.7429,-.809;1.3645,.9076,.5278;2.1287,-3.3024,.4116;2.4706,-2.5493,1.5334;-1.9546,-1.5965,-.8534;-3.874,.3355,-.2892;-2.3405,2.1937,-1.0668;-3.1956,-1.9726,-.3326;-4.158,-1.0107,-.0443;.2715,1.4704,1.3886;-1.6885,.9121,2.5986;3.7404,2.2913,-1.5935;1.3082,-.0628,-2.4059;.2286,-1.4559,-2.567;1.2191,-3.2775,-1.5365;2.4583,-.5902,2.4254;2.3318,-4.3668,.3854;2.944,-3.0198,2.3873;-1.2165,-2.3569,-1.063;-4.6202,1.092,-.0689;-1.4678,2.5256,-.4989;-2.1143,2.368,-2.1236;-3.1893,2.8213,-.7898;-3.397,-3.0228,-.1528;-5.1192,-1.2989,.3655;-2.2521,-.0005,2.7736;-2.286,1.6294,2.0369;-1.3566,1.3488,3.5412;4.5006,1.77,-2.1738;4.2103,2.9815,-.8899;3.0588,2.8252,-2.2589; 0.3571221 0.2380130 0.2016044 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= 1068 RedAO= T EigKep= 1.06D-06 NBF= 1068 NBsUse= 1062 1.00D-06 EigRej= 9.41D-07 NBFU= 1062 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= 1192 1191 1191 1192 1192 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 1 1 -1053.29061859933 -1053.35698573622 -0.066367136895 -1053.35707227912 -0.000086542896 -1053.35726859680 -0.000196317681 -1053.35729122774 -0.000022630939 -1053.35729529739 -0.000004069654 -1053.35729554241 -0.000000245013 -1053.35729559038 -0.000000047972 -1053.35729559231 -0.000000001933 -1053.35729559286 -0.000000000543 -1053.35729559312 -0.000000000260 -1053.35729559 11 1.048595457229e+03 -6.501221511995e+03 2.377854041667e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412648040 LenY= 1411192398 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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3.72871 3.73706 3.75165 3.75850 3.76542 3.76999 3.78831 3.79941 3.80501 3.80907 3.81222 3.82314 3.82657 3.83242 3.84166 3.84749 3.86131 3.87525 3.90134 3.90653 3.92251 3.93294 3.93740 3.96122 3.97259 3.98473 3.98934 4.02657 4.03876 4.05433 4.05677 4.08428 4.10291 4.12537 4.14517 4.14842 4.16545 4.17601 4.18104 4.18488 4.19383 4.20203 4.21008 4.21486 4.22080 4.23568 4.24309 4.24535 4.26926 4.27397 4.28856 4.29006 4.29983 4.30682 4.31568 4.32120 4.32379 4.33357 4.34379 4.34789 4.35003 4.35470 4.35862 4.36090 4.37038 4.37669 4.38610 4.40136 4.40886 4.41754 4.42397 4.43461 4.44324 4.45216 4.45918 4.46193 4.47356 4.47938 4.48030 4.48801 4.49402 4.50036 4.50354 4.50600 4.52193 4.54073 4.54554 4.54942 4.55012 4.56148 4.56740 4.57004 4.57638 4.59513 4.60426 4.61915 4.62556 4.64252 4.64942 4.66214 4.66693 4.68313 4.69709 4.72167 4.72713 4.73675 4.75531 4.76033 4.78939 4.80901 4.83520 4.84584 4.85940 4.86435 4.89962 4.93861 4.96180 4.99170 4.99519 5.02222 5.06037 5.07402 5.08645 5.10348 5.12376 5.14151 5.15843 5.20677 5.23296 5.24716 5.25593 5.30737 5.31002 5.31885 5.35246 5.35851 5.37067 5.38867 5.42364 5.44766 5.47915 5.49861 5.50672 5.53835 5.57074 5.58099 5.60037 5.63811 5.65050 5.65536 5.67402 5.70806 5.71453 5.73920 5.75348 5.78121 5.81360 5.82513 5.82937 5.83888 5.85554 5.87049 5.87727 5.89745 5.90129 5.90960 5.92885 5.93450 5.95036 5.95976 5.96907 5.97433 5.99286 6.00286 6.02391 6.05552 6.10489 6.16435 6.19183 6.20609 6.33672 6.35053 6.41380 6.41657 6.45724 6.53585 6.58319 6.62044 6.68094 6.82333 6.97068 7.05436 7.10317 7.11337 7.11965 7.14063 7.15086 7.16267 7.18607 7.19716 7.20277 7.22625 7.24172 7.27096 7.27606 7.29386 7.31367 7.32696 7.32991 7.33757 7.34511 7.35985 7.36707 7.37125 7.37388 7.38340 7.39988 7.40257 7.41327 7.43561 7.45504 7.45721 7.46401 7.47478 7.48106 7.48691 7.49772 7.52371 7.56764 7.57255 7.58605 7.61597 7.61689 7.65130 7.65666 7.66198 7.68069 7.69326 7.71608 7.72934 7.79011 7.80666 7.83345 7.87530 7.87980 7.88776 7.94727 7.95811 7.96028 7.96734 7.96986 7.97169 7.98014 7.98672 7.98976 7.99892 8.00333 8.01230 8.05231 8.10241 8.12125 8.14828 8.17172 8.22141 8.24058 8.27954 8.29465 8.31761 8.34121 8.35008 8.35375 8.37741 8.42388 8.47009 8.48128 8.49917 8.50595 8.54190 8.61888 8.76978 8.88612 9.39029 9.39915 10.29927 10.45143 10.61594 11.15121 11.27133 14.38408 14.42085 14.46257 14.46981 14.49085 14.49298 14.50192 14.50418 14.55765 14.58569 14.63236 14.68083 14.79340 14.87660 14.94517 15.07880 15.10280 15.11265 15.17583 15.23661 24.05248 24.10514 24.30094 24.32688 24.44783 24.46096 24.96344 24.96773 24.97416 24.98795 25.04810 25.18473 25.37021 25.37430 25.40519 25.40708 25.78482 25.78809 36.25906 50.25068 50.25567 50.32693 50.49478 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.624799 -0.322566 -0.246376 -0.823551 -0.760118 0.631596 -0.047019 0.788459 -0.456379 0.431706 -0.510659 0.421206 0.443440 -0.459072 -0.329360 -0.423856 -0.241055 -0.590013 -0.124430 -0.420089 0.752256 -0.149236 -0.145857 0.193393 0.174739 0.150484 0.162478 0.158903 0.159014 0.176164 0.141156 0.223232 0.173834 0.142030 0.152231 0.154423 0.182185 0.192378 0.171159 0.161788 0.166190 0.169992 -0.00000 1.0304 -4.6322 -0.8678 4.8241 -120.4946 -134.2167 -123.8620 -2.9589 -10.9159 -6.4229 5.6965 -8.0256 2.3291 -2.9589 -10.9159 -6.4229 24.3412 -63.4605 17.3496 19.3925 41.7229 14.8268 31.3461 1.8238 -34.2900 -21.9998 -4196.3619 -2515.4002 -1386.2465 122.8286 -206.2863 -28.6734 -88.4372 -88.3342 -5.5607 -1019.8419 -927.6007 -672.2311 -97.2160 -36.2285 -8.4066 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON22 APULGAR 2024-10-08T00:00:00.000 0 Single Point kresoxim-methyl CONF6 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1053.3572956 RMSD=9.358e-09 Dipole=-1.0144962,-1.4634497,-0.6567718 Quadrupole=-0.8443423,-4.0965333,4.9408756,2.362804,-0.0831883,-9.7587599 PG=C01 [X(C18H19N1O4)] 0 1.2714039744 -0.9814335176 0.3979753222 0 -0.3262870618 1.7854377795 -0.7457865815 0 -0.9956393961 -0.2374564481 3.2652720598 0 0.376861934 2.9394268779 1.0557104484 0 -0.4613509228 0.8309425871 2.5849258932 0 -1.1586440778 -1.4796854678 0.3785075882 0 0.2414814239 -1.9266585835 0.7403760109 0 -1.6183729335 -0.1838163318 0.6603824649 0 -2.0318005968 -2.3842331765 -0.2304923424 0 1.6006274311 -0.7658859661 -0.9206191123 0 -2.9208004121 0.1885394582 0.3143805366 0 2.6187720603 0.1852915632 -1.1287897367 0 -0.7590931561 0.8262481083 1.3369741846 0 -3.3366001558 -2.0191231228 -0.5554912553 0 -3.7819275795 -0.7260506954 -0.287039608 0 0.9922192134 -1.4127709638 -1.9968329344 0 2.9866741901 0.4736639692 -2.4420974062 0 3.2714969867 0.8690985526 0.0421495487 0 1.3844374923 -1.1022291268 -3.3016690038 0 2.3782567053 -0.1565394042 -3.5309352833 0 -0.1757731283 1.973145843 0.5643781167 0 0.2586557044 2.7825380407 -1.6205205234 0 -0.5878305812 -0.2081043009 4.6475675801 0 0.3303727873 -2.02463724 1.8236353671 0 0.458599844 -2.8986664552 0.2900557658 0 -1.6771524267 -3.3831749837 -0.4615841304 0 -3.2579444732 1.1973326417 0.5252428706 0 -3.9967925198 -2.737333595 -1.0280427733 0 -4.7912980648 -0.4280284034 -0.5457782466 0 0.2125915763 -2.1436636762 -1.838653037 0 3.7643194845 1.2112075211 -2.612327522 0 2.5398466693 1.4078758462 0.6495397341 0 3.7571327089 0.143856149 0.7027915373 0 4.0252704112 1.5809329719 -0.2987467463 0 0.901800333 -1.6049427896 -4.1323671284 0 2.6803077996 0.0908782751 -4.542101801 0 0.0968198094 2.4070489589 -2.627452891 0 1.3240731654 2.87912843 -1.4145184856 0 -0.2446858803 3.7395288297 -1.4786871371 0 -1.0683868616 -1.0738066723 5.1014987538 0 -0.933613656 0.7099443046 5.1271587287 0 0.4978609574 -0.2965714637 4.7240856908