Gaussian 16 GINC-HAMILTON20 APULGAR Optimization pyribencarb CONF67 octanol EM64L-G16RevC.01 7-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 45 45 95 95 678 (5D, 7F) 6-311+G(d,p) 129 129 C1[X(C18H20ClN3O3)] C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 341.6638999999997 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.2051,.7601,.1948;1.6867,-3.1525,-.573;.9457,3.0384,-.1211;-.6101,3.0093,1.5057;-1.0494,2.2047,-.5761;.5908,-2.3396,-.5442;3.5741,-.227,-1.2988;-2.5468,.2959,-.0701;-1.5938,-1.9352,.1259;-1.4591,-.5605,-.0799;-2.3964,1.7795,-.3202;-3.8037,-.2627,.1633;-2.8628,-2.4541,.3605;-.4092,-2.8198,.0811;-3.9684,-1.6187,.379;-.472,-4.1631,.7347;3.1763,-1.2262,-.5216;2.7375,-2.4782,-1.2353;4.0032,.9052,-.7435;3.1817,-1.1458,.8659;4.0437,1.0705,.6371;3.6217,.0302,1.4485;-.2683,2.7652,.3668;4.4037,2.0105,-1.6696;1.817,3.7824,.7235;-.4722,-.1503,-.2482;-3.0122,2.0607,-1.1775;-2.7877,2.3415,.5285;-3.0114,-3.5137,.5204;-4.9535,-2.0284,.5576;-.6644,2.0516,-1.4958;-1.011,-4.8712,.1008;.514,-4.5793,.9239;-1.0048,-4.1064,1.6831;3.5574,-3.1998,-1.2749;2.4612,-2.232,-2.2648;2.8556,-1.9775,1.4759;4.3982,1.9987,1.0652;3.6411,.1336,2.5259;3.5302,2.5951,-1.9683;5.1107,2.6941,-1.2016;4.8538,1.6159,-2.5796;2.7379,3.9151,.1617;1.4044,4.7656,.9558;2.0369,3.2576,1.653; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-6499995/Gau-2230854.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-6499995/" chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization pyribencarb CONF67 octanol 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7352 1.3648 1.4133 1.3366 1.4234 1.214 1.4354 1.3466 1.0087 1.2734 1.3269 1.332 1.3844 1.5121 1.3951 1.3966 1.3909 1.4792 1.0819 1.0923 1.0906 1.3828 1.3859 1.0819 1.4951 1.0817 1.0925 1.0869 1.0893 1.5064 1.3899 1.093 1.094 1.391 1.4966 1.3842 1.0817 1.3851 1.082 1.0825 1.0927 1.0891 1.0893 1.0869 1.0912 1.0898 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 108.8307 116.5041 122.8739 118.4098 118.6921 114.6044 119.5064 121.8426 117.4764 120.6757 118.6919 120.4659 120.8395 122.144 118.9018 118.9535 114.4214 108.2332 108.8318 109.0434 109.9495 106.0137 119.6459 118.614 121.7393 120.3455 121.0416 118.6091 114.7224 125.9046 119.3705 119.6003 120.3765 120.0228 110.4528 112.463 110.7536 107.4778 107.312 108.182 115.8308 122.6797 121.4797 113.0221 105.0528 111.1357 110.3257 109.4104 107.6982 121.6053 117.129 121.2424 118.071 121.149 120.7796 118.9058 120.2776 120.8166 119.2302 120.3762 120.3926 123.8548 110.8798 125.2609 110.5075 111.7995 111.102 107.4921 107.2049 108.5527 106.0073 111.4561 112.2031 108.6874 109.1882 109.1828 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 39 -177.168 62.8641 -176.7975 -60.5994 -6.7123 172.5455 -179.3738 -61.281 61.5214 -99.4743 138.7314 23.9456 78.7115 -43.0828 -157.8686 178.5049 -2.2499 0.324 179.5692 179.3993 -1.1806 -178.6582 0.2138 -0.1097 -178.3753 -178.7992 1.486 0.3611 -179.3537 0.5562 121.9059 -122.2606 -178.5776 -57.2279 58.6056 179.7272 0.0631 -1.1022 179.2337 -0.6138 179.1008 178.7867 -1.4986 0.4416 179.7216 -178.9566 0.3234 -20.9039 159.635 158.4836 -20.9775 -179.8896 0.3466 -0.2222 -179.986 -0.0378 179.7268 -179.3351 0.4295 -100.7832 19.2868 140.4689 78.6124 -161.3176 -40.1355 -145.9343 96.7866 -21.5237 35.179 -82.1 159.5896 0.0309 -179.7506 178.8403 -0.9412 -0.234 179.8672 177.9606 -1.9383 84.7409 -155.5743 -34.1306 -93.5313 26.1534 147.5972 -0.3739 179.9768 179.4085 -0.2408 0.4721 -179.8786 -179.6296 0.0197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 703 A 678 A 1077 703 2333.0686688116 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.04D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 6.60D-07 NBFU= 675 Berny optimization. local minimum Step number 60 out of a maximum of 225 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00039 0.00067 0.00192 0.00209 0.00479 0.00584 0.00726 0.00991 0.01254 0.01564 0.01677 0.01772 0.01869 0.01943 0.02021 0.02136 0.02174 0.02238 0.02246 0.02253 0.02277 0.02284 0.02291 0.02292 0.02317 0.02379 0.02539 0.02704 0.03017 0.04634 0.06066 0.06449 0.06598 0.07021 0.07116 0.07207 0.07399 0.07786 0.09280 0.10288 0.10476 0.10727 0.11327 0.11705 0.13663 0.14227 0.14801 0.15296 0.15374 0.15713 0.15929 0.15971 0.15986 0.16003 0.16008 0.16028 0.16078 0.16174 0.16266 0.16290 0.16475 0.16599 0.20822 0.21224 0.21699 0.22872 0.23042 0.23149 0.23289 0.23627 0.23777 0.24268 0.24475 0.24797 0.25122 0.25247 0.26004 0.26386 0.28356 0.29135 0.30621 0.31514 0.32141 0.32693 0.32883 0.33611 0.34054 0.34322 0.34455 0.34516 0.34627 0.34758 0.34798 0.34853 0.34871 0.34951 0.35127 0.35153 0.35336 0.35382 0.35652 0.35698 0.35780 0.35872 0.36014 0.36328 0.37820 0.39907 0.41246 0.42032 0.43041 0.43400 0.44938 0.46114 0.46398 0.46852 0.47469 0.47582 0.48379 0.48682 0.49502 0.50121 0.54297 0.56239 0.58583 0.61100 0.78545 0.92458 1.60954 -4.14348544e-10 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.34457 2.65365 2.70615 2.55645 2.72850 2.31265 2.73874 2.55782 1.90971 2.42716 2.52778 2.54215 2.62861 2.87405 2.64673 2.65071 2.64383 2.80774 2.04431 2.06408 2.06319 2.62437 2.63050 2.04644 2.83950 2.04638 2.07045 2.05960 2.06010 2.86055 2.63781 2.06719 2.06558 2.63950 2.84134 2.62605 2.04572 2.63082 2.04737 2.04970 2.06863 2.06259 2.06786 2.05530 2.06329 2.05934 1.89458 2.02336 2.13363 2.07585 2.05108 1.97717 2.07754 2.12644 2.04666 2.11007 2.07219 2.10159 2.10939 2.13275 2.07754 2.07287 2.00462 1.88040 1.89112 1.90853 1.91069 1.86318 2.09034 2.06251 2.13031 2.09949 2.10973 2.07386 2.00866 2.17129 2.10313 2.08491 2.09687 2.10141 1.92332 1.93012 1.93844 1.87721 1.88746 1.90573 2.02229 2.14409 2.11653 1.97332 1.82169 1.92567 1.92372 1.91888 1.89731 2.12336 2.03414 2.12555 2.06366 2.09866 2.12086 2.07863 2.09522 2.10928 2.07905 2.10268 2.10145 2.16088 1.93632 2.18586 1.92303 1.95048 1.92725 1.89524 1.87053 1.89515 1.83736 1.92606 1.92939 1.92343 1.92513 1.92107 -2.98133 1.21894 -2.97340 -0.93799 -0.03404 3.09153 3.11673 -1.09139 1.03792 -1.50021 2.65169 0.64197 1.40868 -0.72260 -2.73232 3.04381 -0.11408 0.13179 -3.02609 -3.13491 -0.00851 -3.10862 0.00823 -0.00098 -3.12450 -3.14087 0.00886 0.00662 -3.12684 0.04716 2.16314 -2.08448 -3.10054 -0.98455 1.05101 3.13451 -0.00005 -0.00125 -3.13581 -0.01287 3.12060 3.12362 -0.02609 0.01253 3.13822 -3.12394 0.00175 -0.43551 2.72063 2.70087 -0.42617 -3.13470 0.00851 -0.00004 -3.14001 -0.00633 3.13364 -3.13235 0.00763 -1.53321 0.53999 2.65875 1.59241 -2.61757 -0.49882 -2.64471 1.60719 -0.48405 0.52120 -1.51008 2.68186 -0.00799 3.13032 3.10755 -0.03732 -0.00618 -3.13586 3.11639 -0.01329 1.07780 -3.09666 -0.98516 -2.04569 0.06302 2.17453 0.00050 3.13981 -3.13777 0.00154 0.00620 -3.13311 3.13578 -0.00353 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 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-0.00001 0.00007 0.00008 0.00008 0.00008 0.00009 0.00009 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00001 0.00001 0.00010 0.00009 0.00009 0.00010 0.00010 0.00010 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 3.34456 2.65365 2.70615 2.55645 2.72849 2.31265 2.73874 2.55781 1.90971 2.42716 2.52778 2.54215 2.62861 2.87406 2.64673 2.65071 2.64383 2.80774 2.04431 2.06408 2.06319 2.62438 2.63050 2.04644 2.83950 2.04638 2.07045 2.05960 2.06010 2.86055 2.63781 2.06719 2.06558 2.63950 2.84135 2.62605 2.04572 2.63082 2.04737 2.04970 2.06863 2.06259 2.06786 2.05530 2.06329 2.05934 1.89458 2.02336 2.13363 2.07586 2.05109 1.97717 2.07754 2.12645 2.04666 2.11006 2.07219 2.10160 2.10939 2.13275 2.07754 2.07287 2.00462 1.88040 1.89113 1.90853 1.91069 1.86318 2.09034 2.06251 2.13031 2.09949 2.10973 2.07386 2.00867 2.17130 2.10312 2.08491 2.09687 2.10141 1.92332 1.93013 1.93844 1.87720 1.88746 1.90573 2.02229 2.14409 2.11653 1.97333 1.82168 1.92567 1.92371 1.91888 1.89730 2.12336 2.03414 2.12555 2.06366 2.09866 2.12086 2.07863 2.09522 2.10927 2.07905 2.10268 2.10145 2.16088 1.93632 2.18586 1.92303 1.95048 1.92725 1.89523 1.87053 1.89515 1.83736 1.92606 1.92939 1.92344 1.92513 1.92107 -2.98136 1.21889 -2.97345 -0.93804 -0.03400 3.09158 3.11664 -1.09147 1.03783 -1.50019 2.65172 0.64200 1.40882 -0.72245 -2.73218 3.04386 -0.11402 0.13172 -3.02615 -3.13489 -0.00850 -3.10861 0.00823 -0.00099 -3.12451 -3.14087 0.00887 0.00662 -3.12683 0.04710 2.16308 -2.08454 -3.10059 -0.98461 1.05096 3.13451 -0.00005 -0.00125 -3.13581 -0.01286 3.12060 3.12363 -0.02608 0.01253 3.13821 -3.12395 0.00174 -0.43547 2.72068 2.70091 -0.42612 -3.13470 0.00851 -0.00003 -3.14001 -0.00633 3.13364 -3.13235 0.00763 -1.53321 0.53998 2.65875 1.59240 -2.61759 -0.49883 -2.64464 1.60727 -0.48397 0.52128 -1.50999 2.68195 -0.00798 3.13033 3.10755 -0.03732 -0.00617 -3.13585 3.11640 -0.01328 1.07790 -3.09658 -0.98507 -2.04559 0.06312 2.17462 0.00050 3.13981 -3.13777 0.00154 0.00620 -3.13312 3.13578 -0.00354 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000290 0.000069 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.853156e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7699 1.4043 1.432 1.3528 1.4439 1.2238 1.4493 1.3535 1.0106 1.2844 1.3376 1.3452 1.391 1.5209 1.4006 1.4027 1.3991 1.4858 1.0818 1.0923 1.0918 1.3888 1.392 1.0829 1.5026 1.0829 1.0956 1.0899 1.0902 1.5137 1.3959 1.0939 1.0931 1.3968 1.5036 1.3896 1.0825 1.3922 1.0834 1.0847 1.0947 1.0915 1.0943 1.0876 1.0918 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 108.5513 115.9302 122.2477 118.9375 117.5181 113.2836 119.0344 121.8363 117.2648 120.898 118.7275 120.4125 120.8593 122.1973 119.0345 118.7666 114.8563 107.7389 108.3534 109.3506 109.4745 106.7522 119.7679 118.1729 122.058 120.292 120.8787 118.8232 115.088 124.4057 120.5006 119.4563 120.1418 120.4018 110.1984 110.5878 111.0643 107.5565 108.1433 109.1901 115.8686 122.8475 121.2683 113.063 104.3749 110.3326 110.2208 109.9439 108.7076 121.6593 116.5475 121.7848 118.2387 120.2444 121.5166 119.0966 120.0472 120.8526 119.1209 120.4746 120.4044 123.8095 110.943 125.2405 110.1813 111.7545 110.4231 108.5893 107.1733 108.5843 105.273 110.3552 110.5457 110.2047 110.3019 110.069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 -170.8178 69.84 -170.363 -53.7426 -1.9506 177.1318 178.5753 -62.5318 59.4682 -85.9558 151.9309 36.7825 80.7112 -41.4022 -156.5506 174.3974 -6.5361 7.5511 -173.3824 -179.6171 -0.4876 -178.1107 0.4716 -0.0563 -179.0209 -179.9583 0.5079 0.3792 -179.1546 2.7019 123.9389 -119.4319 -177.6478 -56.4107 60.2185 179.5942 -0.0027 -0.0716 -179.6685 -0.7375 178.7975 178.9704 -1.4946 0.7181 179.8067 -178.9884 0.1002 -24.9531 155.8805 154.7485 -24.4179 -179.6051 0.4875 -0.0021 -179.9095 -0.363 179.5442 -179.4702 0.4369 -87.8465 30.9391 152.3349 91.2385 -149.976 -28.5801 -151.5307 92.0853 -27.7342 29.8628 -86.5212 153.6593 -0.4578 179.3543 178.0497 -2.1382 -0.3543 -179.6716 178.5561 -0.7612 61.7536 -177.4258 -56.4456 -117.2096 3.611 124.5912 0.0288 179.898 -179.7808 0.0884 0.3555 -179.5139 179.6671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0481199499 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 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7.554329 3.768092 6.082826 7.172357 1.763147 0.000000 6.597410 3.689871 7.442933 6.713232 6.737379 3.306476 6.761491 4.975615 2.720514 3.984410 6.372909 4.964786 2.772690 2.150290 4.044944 1.090159 5.547481 5.071915 7.524839 5.114158 7.276691 6.122696 6.821638 8.905734 7.985173 4.444142 7.100058 6.759115 2.334930 4.563474 7.025981 1.769951 1.776913 0.000000 9.838262 2.006283 6.745457 7.720913 7.275149 3.209508 2.952996 7.227573 5.536871 5.876418 7.938047 8.126259 6.704644 4.241136 7.917667 4.582330 2.152376 1.093908 4.157237 3.028844 4.714579 4.255897 7.173310 5.271119 7.051638 5.260242 8.546814 8.713942 6.829426 8.829782 6.928455 4.826628 4.008651 5.580613 0.000000 8.639020 2.081651 5.589195 6.756826 5.898210 2.512005 2.533199 6.028012 4.725527 4.786047 6.599481 7.016273 5.966117 3.761526 7.005736 4.630768 2.148243 1.093057 3.865339 3.390341 4.707982 4.516446 6.010674 4.769562 6.185957 4.107399 7.081784 7.479087 6.303764 7.971170 5.410939 4.873463 4.446733 5.621502 1.777196 0.000000 8.729988 2.569693 5.658069 5.875632 6.334547 3.062464 3.369040 6.177637 4.624100 4.885177 6.888769 7.062773 5.785326 3.535514 6.912712 3.743514 2.154669 2.750630 3.829462 1.082547 3.392414 2.162365 5.807156 5.331050 5.610615 4.312022 7.795110 7.327483 6.012985 7.835262 6.430509 4.609580 3.039122 4.257295 3.141579 3.736613 0.000000 10.266475 6.081480 4.423479 5.448647 6.387094 6.152969 3.366909 7.719751 7.454921 6.867449 7.552604 8.989841 8.770249 6.952604 9.466419 7.723578 3.810570 5.322067 2.154110 3.388628 1.083422 2.158460 5.320981 2.752376 3.418713 5.890472 8.417032 7.783361 9.388759 10.506361 6.436800 8.627888 7.250074 8.134506 5.774622 5.760031 4.304075 0.000000 9.524503 4.915416 5.186139 5.363160 6.528834 5.087658 3.865395 7.044877 6.225013 6.028253 7.321658 8.088394 7.401100 5.554437 8.257803 5.950881 3.383231 4.684363 3.393275 2.153243 2.154775 1.084654 5.544097 4.684941 4.508861 5.287274 8.322553 7.499494 7.829488 9.212224 6.780018 6.935099 5.357847 6.203110 5.098729 5.482151 2.505662 2.496733 0.000000 9.857137 6.128205 3.692815 5.811780 5.485262 5.994096 2.737919 7.311139 7.436916 6.600360 6.876839 8.695559 8.805054 7.110617 9.366418 8.288143 3.995873 5.008664 2.143524 4.717952 3.229447 4.401413 4.977638 1.094670 3.567876 5.527034 7.367527 7.446962 9.554297 10.446435 5.003006 8.933342 8.085116 8.954454 5.590246 4.738370 5.769693 3.480623 5.307755 0.000000 10.938408 6.870212 4.509139 6.320323 6.590125 6.911906 3.348156 8.381118 8.392208 7.625361 7.967314 9.757570 9.770588 7.957512 10.388341 8.964326 4.468222 5.761180 2.160681 4.790147 2.650416 4.036752 5.773026 1.091474 3.787051 6.549643 8.599735 8.368919 10.475221 11.468061 6.316087 9.717309 8.595687 9.554126 6.186144 5.789278 5.862718 2.414196 4.738245 1.775213 0.000000 11.282151 6.272324 5.290268 7.246553 7.059239 6.527513 2.705381 8.630580 8.337612 7.730019 8.392932 9.976776 9.733845 7.718235 10.479133 8.689841 3.982719 4.959851 2.146256 4.738387 3.273235 4.445444 6.517167 1.094265 4.980116 6.664163 8.931434 8.987691 10.349240 11.556227 6.584677 9.284522 8.288720 9.444385 5.203442 4.835691 5.793723 3.544861 5.366667 1.761558 1.774829 0.000000 8.614668 6.754713 2.023602 3.734603 4.252647 6.244026 4.089915 6.311994 6.972096 5.905715 5.617595 7.681741 8.227185 7.016863 8.540679 8.216033 4.832165 6.081743 3.188657 4.900622 3.214160 4.164184 3.244143 3.003539 1.087617 4.920561 6.286553 5.831342 9.102399 9.588053 4.240752 9.065917 8.133934 8.584364 6.893139 6.051345 5.805910 3.024423 4.661235 2.666904 2.810816 4.072823 0.000000 7.878257 7.618177 2.091308 2.714770 3.906640 6.882795 5.558059 5.949991 7.039475 5.865544 5.060664 7.209365 8.119374 7.381710 8.197222 8.559855 6.027174 7.229304 4.746414 5.823882 4.428700 5.037147 2.685579 4.773168 1.091845 5.078291 5.780017 4.945098 9.059729 9.170495 4.266849 9.478004 8.603725 8.716318 8.130870 7.260633 6.536153 4.125077 5.229949 4.428611 4.492147 5.851867 1.787542 0.000000 7.772141 6.083130 2.092059 2.653126 3.924252 5.501554 4.217309 5.472188 5.956090 5.005632 5.027029 6.748460 7.143163 6.030130 7.491435 7.089585 4.462108 5.736650 3.474090 4.084053 2.921208 3.296162 2.665736 4.004924 1.089754 4.132225 5.922569 5.083877 7.973566 8.508718 4.259829 8.045135 7.006131 7.294271 6.595229 5.952424 4.773747 2.851905 3.509700 3.937344 3.911977 5.084126 1.786882 1.787815 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4189,-1.0457,-.1239;-1.46,3.1313,-.5343;-.9357,-2.9362,-.3104;.6068,-2.8166,1.3559;1.1661,-2.3977,-.8243;-.3746,2.2422,-.5911;-3.7601,.3864,-.9978;2.7261,-.5168,-.2815;1.8172,1.7297,.0484;1.6501,.3622,-.215;2.5355,-1.9981,-.5685;4.0035,.0154,-.0653;3.1096,2.2196,.2658;.6415,2.6373,.088;4.2048,1.3625,.2053;.6958,3.9222,.865;-3.1464,1.3573,-.3122;-2.5966,2.5018,-1.1363;-4.3063,-.6427,-.3254;-3.0367,1.3484,1.0794;-4.2472,-.7221,1.0678;-3.5999,.2864,1.7765;.3086,-2.7172,.1732;-4.9619,-1.7136,-1.1526;-1.9253,-3.3486,.6566;.6493,-.0208,-.3637;3.132,-2.2776,-1.4398;2.9131,-2.5833,.2723;3.279,3.2697,.469;5.2065,1.7412,.366;.7765,-2.2473,-1.7446;1.0382,4.7397,.2209;-.2941,4.1882,1.2354;1.3838,3.8423,1.7068;-3.3392,3.3011,-1.2161;-2.3488,2.1519,-2.1417;-2.5216,2.1514,1.5909;-4.6914,-1.5657,1.5825;-3.5346,.242,2.8583;-4.2257,-2.1863,-1.8105;-5.4169,-2.485,-.5287;-5.7367,-1.2809,-1.7928;-2.851,-3.4486,.0945;-1.6474,-4.3073,1.0992;-2.0358,-2.595,1.436; 0.2772112 0.1345935 0.0985498 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.19D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.55D-07 NBFU= 675 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 -7.27119805e-01 6.16761524e-01 5.08866243e-04 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 17 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.012885863 0.008289740 0.000417356 0.008860350 -0.017635067 0.004017252 0.008039689 -0.000600679 -0.009569215 -0.004576928 0.003180330 0.016688434 0.000265728 0.000909247 -0.005306601 -0.005901339 0.013535152 -0.006235623 -0.000631013 -0.000889527 -0.011730444 0.000771282 0.001203200 -0.000603901 0.002004188 -0.001242324 -0.000680950 0.004602951 0.003065204 -0.000468957 -0.006222028 0.000756221 0.000083569 0.004929076 -0.004059783 0.000100152 -0.002256077 -0.005065181 0.001457288 -0.009169049 -0.001919094 0.005546318 -0.004038419 -0.003128291 0.000878564 0.001783265 -0.004434784 0.002614660 -0.001510086 -0.005772817 0.002601334 0.009398345 0.002122898 -0.007266167 0.003247509 0.007082761 0.000761906 -0.000961537 -0.003213421 0.003535728 0.001496804 0.003926888 0.002972147 0.000444469 0.000583176 0.004968565 -0.003875244 -0.003836615 -0.007326096 0.001584086 0.003169046 -0.002098494 0.009886064 0.006439729 0.005727004 -0.000064081 0.000049951 0.000349108 -0.000696907 -0.000017905 -0.001017764 0.000703205 0.000234265 0.001014799 -0.000069332 -0.000483997 0.000042935 -0.001212042 0.000305741 0.000120119 0.002482847 0.000097039 -0.000370738 -0.001070038 -0.000851317 -0.001651242 0.002297885 0.000891352 -0.001012221 -0.001245613 0.000739466 0.001304142 0.000244818 -0.001102342 0.000919577 -0.001652533 0.000036510 0.000228516 -0.001097375 -0.001404141 -0.000828320 0.000132699 0.000875476 0.000147842 0.000028811 0.000196179 0.001565432 -0.002385391 0.000615314 -0.000371191 0.001205049 0.001408371 0.001446230 0.000709021 -0.001498912 -0.001488231 0.000566354 -0.000739157 -0.001491535 -0.002533826 0.000286251 -0.000231209 -0.001629777 -0.002104156 0.000239920 0.017635067 0.004327570 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1548.45829780845 -1548.45830053563 -0.000002727186 -1548.45830050246 0.000000033172 -1548.45830058044 -0.000000077979 -1548.45830058112 -0.000000000678 -1548.45830058161 -0.000000000486 -1548.45830058167 -0.000000000060 -1548.45830058148 0.000000000187 -1548.45830058 8 1.542805721667e+03 -8.259795313709e+03 2.854346773085e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414575829 LenY= 1414080917 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) PT536727.800S Wed Oct 9 00:33:55 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 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.391514 0.124672 -0.108078 -0.429477 -0.367164 -0.233259 -0.000629 0.099922 0.780507 -0.312081 -0.619871 0.433148 -0.702672 -0.226712 -0.470881 -0.725965 -0.199602 -0.035463 -0.103030 0.006032 0.169002 -0.541599 0.071786 -0.544443 -0.228946 0.189358 0.208809 0.225221 0.170456 0.173955 0.329195 0.196647 0.180970 0.186608 0.205421 0.187145 0.160097 0.157756 0.163143 0.186273 0.162151 0.163362 0.178855 0.174695 0.173169 -0.00000 -101.56040 -19.17250 -19.16848 -19.10680 -14.36167 -14.34475 -14.31080 -10.32723 -10.24340 -10.22568 -10.22266 -10.21876 -10.21656 -10.21620 -10.21583 -10.20209 -10.19797 -10.18996 -10.18861 -10.18683 -10.18402 -10.17642 -10.17598 -10.16903 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0.13283 0.13745 0.14081 0.14320 0.14818 0.15193 0.15328 0.15554 0.15811 0.16065 0.16394 0.16473 0.16881 0.16961 0.17312 0.17700 0.17909 0.18011 0.18296 0.18536 0.18632 0.19329 0.19419 0.19657 0.19904 0.20162 0.20485 0.20534 0.20911 0.21125 0.21361 0.21624 0.22171 0.22282 0.22507 0.22639 0.23070 0.23251 0.23345 0.23673 0.23974 0.24229 0.24348 0.24535 0.24869 0.25240 0.25314 0.25634 0.25880 0.26023 0.26497 0.26601 0.26968 0.27068 0.27588 0.27634 0.27908 0.28153 0.28544 0.28635 0.28995 0.29297 0.29409 0.29831 0.30076 0.30726 0.30889 0.31379 0.31446 0.31751 0.32114 0.32276 0.32497 0.32960 0.33224 0.33644 0.33906 0.34152 0.34688 0.35412 0.35768 0.35901 0.35965 0.36467 0.36886 0.37006 0.37841 0.38700 0.39209 0.39697 0.40138 0.41020 0.41339 0.41629 0.42213 0.42528 0.43220 0.44001 0.44716 0.44800 0.45824 0.46269 0.46892 0.47720 0.47948 0.48289 0.48780 0.49646 0.50268 0.51250 0.51622 0.52740 0.53090 0.53455 0.54125 0.54323 0.55000 0.55740 0.55844 0.56178 0.56513 0.57677 0.57860 0.58383 0.58874 0.59245 0.59632 0.60421 0.60862 0.61652 0.62102 0.62158 0.62487 0.63406 0.63521 0.64344 0.64488 0.65200 0.65576 0.66136 0.66651 0.67150 0.67406 0.67765 0.68108 0.69308 0.69462 0.70138 0.70300 0.70692 0.71157 0.71771 0.71840 0.72347 0.73230 0.73523 0.74066 0.74596 0.74726 0.75314 0.75684 0.75917 0.76764 0.77048 0.77140 0.77796 0.78446 0.78600 0.79624 0.80275 0.80607 0.82314 0.82868 0.84371 0.84615 0.85524 0.86026 0.86399 0.87056 0.87508 0.87708 0.88507 0.89402 0.89909 0.90006 0.90590 0.91067 0.91681 0.91910 0.92564 0.92841 0.93342 0.94289 0.95040 0.95843 0.96020 0.96797 0.97259 0.97610 0.98996 0.99569 1.00698 1.00969 1.01287 1.03213 1.03463 1.04274 1.04880 1.05915 1.06472 1.06888 1.08184 1.08988 1.09131 1.09588 1.10353 1.12329 1.12906 1.14206 1.15596 1.16370 1.17332 1.17762 1.17975 1.19162 1.19417 1.21122 1.22442 1.23374 1.24050 1.25285 1.26582 1.27517 1.28227 1.28796 1.29172 1.30489 1.30672 1.31217 1.32978 1.33997 1.34777 1.35003 1.37053 1.39292 1.40333 1.41197 1.41272 1.43269 1.43995 1.45049 1.45347 1.46292 1.46765 1.47223 1.47841 1.49686 1.49995 1.51494 1.52718 1.53316 1.54001 1.54817 1.55224 1.55748 1.56523 1.56918 1.57766 1.57860 1.58684 1.59673 1.60298 1.60968 1.61572 1.61921 1.62979 1.63445 1.64463 1.64727 1.65040 1.66258 1.67294 1.68682 1.69715 1.70214 1.70874 1.71432 1.71841 1.72221 1.72692 1.73007 1.73472 1.74803 1.75353 1.75940 1.76522 1.77732 1.78173 1.78509 1.79449 1.80454 1.81121 1.83608 1.84649 1.85631 1.86337 1.86932 1.87310 1.87762 1.88297 1.88761 1.89866 1.90782 1.91214 1.91915 1.92485 1.92905 1.93978 1.95195 1.95791 1.97203 1.97940 1.98504 1.99424 2.00256 2.02322 2.02504 2.03766 2.05332 2.06510 2.06756 2.07531 2.09002 2.10621 2.11157 2.11830 2.12409 2.14080 2.15182 2.16319 2.16894 2.17985 2.19326 2.19834 2.20403 2.21578 2.22136 2.23825 2.24593 2.24917 2.27410 2.29400 2.30561 2.31945 2.33242 2.34151 2.36316 2.38492 2.39501 2.40421 2.42532 2.43467 2.43790 2.45146 2.45809 2.47193 2.47568 2.48734 2.49268 2.50784 2.51763 2.52315 2.53902 2.54126 2.54727 2.55360 2.56849 2.57069 2.57707 2.58833 2.59222 2.59979 2.61045 2.61341 2.63260 2.64085 2.64320 2.65518 2.66102 2.67198 2.68066 2.68489 2.69462 2.70027 2.71219 2.72261 2.73987 2.74615 2.74973 2.76247 2.76482 2.77523 2.77789 2.78948 2.80026 2.80107 2.80671 2.82275 2.83450 2.84477 2.84909 2.85054 2.85612 2.87392 2.88397 2.89177 2.91704 2.91952 2.92780 2.93469 2.94499 2.95335 2.96365 2.97000 2.97605 2.99801 3.01106 3.01975 3.02902 3.04329 3.05569 3.06790 3.07069 3.07673 3.08239 3.10683 3.10773 3.13393 3.15569 3.16820 3.18173 3.19719 3.22448 3.23292 3.23910 3.26701 3.30097 3.33971 3.35796 3.36824 3.37204 3.39615 3.41717 3.44445 3.45464 3.49108 3.51963 3.55235 3.56434 3.58204 3.60273 3.63584 3.66269 3.69851 3.79940 3.80316 3.80370 3.82306 3.82728 3.83860 3.84273 3.84820 3.85715 3.89514 3.91318 3.94932 3.97251 3.98589 3.98805 4.01814 4.04446 4.06239 4.07830 4.10500 4.13751 4.19547 4.20605 4.27244 4.28609 4.33684 4.45902 4.49536 4.50774 4.74631 4.82568 4.85045 4.96543 5.06625 5.09947 5.11297 5.23255 5.27057 5.41759 5.48300 5.71111 5.74396 5.87509 9.79851 23.54183 23.70548 23.83847 23.87026 23.88940 23.89651 23.91366 23.92149 23.93129 23.95563 23.97429 23.98482 24.01633 24.03946 24.08481 24.09489 24.15796 24.16574 25.85085 26.19580 26.66863 35.57825 35.61252 35.69239 49.91208 49.94525 50.02792 215.79421 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.410062 0.089288 -0.141204 -0.417945 -0.350222 -0.230381 -0.023776 0.064318 0.658474 -0.318266 -0.567761 0.416372 -0.651559 -0.187193 -0.461022 -0.706629 -0.292180 -0.093322 0.006522 0.150624 -0.054279 -0.519689 0.041120 -0.427308 -0.211672 0.189783 0.208534 0.224386 0.174738 0.177567 0.327832 0.201334 0.182609 0.181420 0.208570 0.192921 0.163561 0.160641 0.165225 0.186254 0.158665 0.171070 0.183606 0.177794 0.181117 -0.00000 -7.13646807e-01 6.07206247e-01 1.26844790e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8139 1.5434 0.3224 2.4034 -146.5128 -141.0906 -155.2521 18.6579 -11.5863 12.5369 1.1057 6.5279 -7.6336 18.6579 -11.5863 12.5369 -52.1682 16.1869 -2.1689 -6.4101 -15.4076 27.6409 -12.3938 0.9434 -4.2862 27.8617 -9279.0441 -4099.3544 -767.9381 299.7267 -24.5715 142.9631 55.0406 -71.3418 39.3128 -2000.4719 -1674.7992 -855.7039 4.6639 -15.4311 -9.7213 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1548.4583006 6.784E-9 1.66E-6 0.3300592,6.8350134,-7.1650727,12.7281223,8.8756743,-9.5843502 C01 [X(C18H20Cl1N3O3)] 0.7597485 -0.5589791 0.0663729 0.000000886 0.000000439 0.000003300 -0.000001406 -0.000001579 -0.000001735 0.000000529 0.000002081 0.000000482 0.000001668 -0.000000403 -0.000000506 0.000002129 -0.000002054 0.000003416 -0.000007423 -0.000001535 0.000004203 -0.000001206 0.000000124 -0.000001569 -0.000000920 -0.000000261 0.000001989 -0.000001020 0.000000378 0.000000575 0.000000347 -0.000000163 0.000000996 -0.000000185 0.000001648 0.000002811 0.000000115 0.000001751 0.000002059 0.000000416 -0.000000275 0.000001414 0.000008207 0.000003033 -0.000004535 0.000000500 0.000000019 0.000001888 -0.000001423 0.000001100 -0.000000853 -0.000000034 0.000001432 -0.000003520 -0.000000122 0.000001119 -0.000000975 0.000000028 -0.000000735 -0.000000417 0.000000335 -0.000001505 -0.000002042 0.000000966 -0.000000737 -0.000002476 0.000000581 -0.000000563 -0.000000566 -0.000001578 -0.000000290 0.000002015 -0.000000775 -0.000000324 -0.000002813 0.000000763 -0.000001721 0.000000727 -0.000000269 0.000000063 0.000000651 -0.000000186 0.000000330 0.000002314 0.000000245 0.000000623 0.000002272 0.000000174 -0.000000119 0.000001040 0.000000185 0.000000161 0.000002308 -0.000001350 0.000002061 0.000001151 -0.000000066 -0.000000431 -0.000000735 0.000000411 -0.000001167 -0.000001317 0.000000038 -0.000000244 -0.000000829 -0.000001554 -0.000000066 -0.000001760 -0.000001037 -0.000000005 -0.000001955 0.000000703 -0.000000440 -0.000001248 0.000000214 -0.000000431 -0.000001165 0.000001525 -0.000001206 -0.000001574 -0.000000666 0.000000643 -0.000000553 0.000000038 -0.000000167 -0.000001631 -0.000000813 0.000000220 -0.000001566 -0.000000551 -0.000000690 -0.000000020 0.000000956 0.000000026 0.000000786 0.000000626 -0.000000140 -0.000000036 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4406,.6718,.2787;1.651,-3.0307,-.688;.7434,2.9859,-.3468;-.6606,2.7494,1.4261;-1.3501,2.3119,-.7127;.5078,-2.2159,-.6537;3.7235,-.134,-1.2823;-2.7377,.3261,-.0821;-1.66,-1.857,.1509;-1.6038,-.4792,-.106;-2.6674,1.8192,-.3629;-3.9576,-.2923,.2198;-2.8974,-2.4343,.4558;-.427,-2.6839,.0926;-4.0485,-1.6521,.4867;-.3384,-3.976,.8546;3.2278,-1.1494,-.5665;2.6959,-2.3214,-1.3632;4.2484,.924,-.6382;3.2208,-1.1593,.8294;4.2871,.9877,.7566;3.7622,-.0677,1.4974;-.4445,2.6799,.2235;4.7687,2.0432,-1.4969;1.7722,3.4559,.5507;-.6443,-.0287,-.3224;-3.3438,2.0652,-1.1845;-3.0199,2.3708,.5109;-2.9814,-3.495,.6569;-5.0083,-2.0984,.7152;-1.0204,2.1955,-1.6609;-.6726,-4.8092,.2265;.6916,-4.178,1.1481;-.9663,-3.9493,1.7454;3.4819,-3.0684,-1.5075;2.3518,-1.9807,-2.3431;2.7992,-1.9993,1.3666;4.7112,1.8549,1.2484;3.7741,-.0367,2.5815;3.9563,2.4708,-2.093;5.2163,2.8382,-.8978;5.5211,1.6687,-2.1976;2.6452,3.6224,-.0763;1.4648,4.3901,1.0249;1.9896,2.705,1.3099; Gaussian 16 GINC-HAMILTON20 APULGAR Optimization pyribencarb CONF67 octanol EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4406,.6718,.2787;1.651,-3.0307,-.688;.7434,2.9859,-.3468;-.6606,2.7494,1.4261;-1.3501,2.3119,-.7127;.5078,-2.2159,-.6537;3.7235,-.134,-1.2823;-2.7377,.3261,-.0821;-1.66,-1.857,.1509;-1.6038,-.4792,-.106;-2.6674,1.8192,-.3629;-3.9576,-.2923,.2198;-2.8974,-2.4343,.4558;-.427,-2.6839,.0926;-4.0485,-1.6521,.4867;-.3384,-3.976,.8546;3.2279,-1.1494,-.5665;2.6959,-2.3214,-1.3632;4.2484,.924,-.6382;3.2208,-1.1593,.8294;4.2871,.9877,.7566;3.7622,-.0677,1.4974;-.4445,2.6799,.2235;4.7687,2.0432,-1.4969;1.7722,3.4559,.5507;-.6443,-.0287,-.3224;-3.3438,2.0652,-1.1845;-3.0199,2.3708,.5109;-2.9814,-3.495,.6569;-5.0083,-2.0984,.7152;-1.0204,2.1955,-1.6609;-.6726,-4.8092,.2265;.6916,-4.178,1.1481;-.9663,-3.9493,1.7454;3.4819,-3.0684,-1.5075;2.3518,-1.9807,-2.3431;2.7992,-1.9993,1.3666;4.7112,1.8549,1.2484;3.7741,-.0367,2.5815;3.9563,2.4708,-2.093;5.2163,2.8382,-.8978;5.5211,1.6687,-2.1976;2.6452,3.6224,-.0763;1.4648,4.3901,1.0249;1.9896,2.705,1.3099; Optimization pyribencarb CONF67 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7699 1.4043 1.432 1.3528 1.4439 1.2238 1.4493 1.3535 1.0106 1.2844 1.3376 1.3452 1.391 1.5209 1.4006 1.4027 1.3991 1.4858 1.0818 1.0923 1.0918 1.3888 1.392 1.0829 1.5026 1.0829 1.0956 1.0899 1.0902 1.5137 1.3959 1.0939 1.0931 1.3968 1.5036 1.3896 1.0825 1.3922 1.0834 1.0847 1.0947 1.0915 1.0943 1.0876 1.0918 1.0898 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 108.5513 115.9302 122.2477 118.9375 117.5181 113.2836 119.0344 121.8363 117.2648 120.898 118.7275 120.4125 120.8593 122.1973 119.0345 118.7666 114.8563 107.7389 108.3534 109.3506 109.4745 106.7522 119.7679 118.1729 122.058 120.292 120.8787 118.8232 115.088 124.4057 120.5006 119.4563 120.1418 120.4018 110.1984 110.5878 111.0643 107.5565 108.1433 109.1901 115.8686 122.8475 121.2683 113.063 104.3749 110.3326 110.2208 109.9439 108.7076 121.6593 116.5475 121.7848 118.2387 120.2444 121.5166 119.0966 120.0472 120.8526 119.1209 120.4746 120.4044 123.8095 110.943 125.2405 110.1813 111.7545 110.4231 108.5893 107.1733 108.5843 105.273 110.3552 110.5457 110.2047 110.3019 110.069 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 39 -170.8178 69.84 -170.363 -53.7426 -1.9506 177.1318 178.5753 -62.5318 59.4682 -85.9558 151.9309 36.7825 80.7112 -41.4022 -156.5506 174.3974 -6.5361 7.5511 -173.3824 -179.6171 -0.4876 -178.1107 0.4716 -0.0563 -179.0209 -179.9583 0.5079 0.3792 -179.1546 2.7019 123.9389 -119.4319 -177.6478 -56.4107 60.2185 179.5942 -0.0027 -0.0716 -179.6685 -0.7375 178.7975 178.9704 -1.4946 0.7181 179.8067 -178.9884 0.1002 -24.9531 155.8805 154.7485 -24.4179 -179.6051 0.4875 -0.0021 -179.9095 -0.363 179.5442 -179.4702 0.4369 -87.8465 30.9391 152.3349 91.2385 -149.976 -28.5801 -151.5307 92.0853 -27.7342 29.8628 -86.5212 153.6593 -0.4578 179.3543 178.0497 -2.1382 -0.3543 -179.6716 178.5561 -0.7612 61.7536 -177.4258 -56.4456 -117.2096 3.611 124.5912 0.0288 179.898 -179.7808 0.0884 0.3555 -179.5139 179.6671 -0.2022 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00040 0.00067 0.00180 0.00216 0.00313 0.00456 0.00662 0.00760 0.00896 0.01342 0.01514 0.01604 0.01731 0.01764 0.01803 0.01936 0.02029 0.02133 0.02220 0.02266 0.02331 0.02427 0.02512 0.02608 0.02752 0.02776 0.02903 0.02960 0.03103 0.04943 0.04978 0.05471 0.05500 0.05596 0.05659 0.05707 0.06521 0.07189 0.08263 0.08326 0.08415 0.09515 0.10108 0.10835 0.11509 0.11633 0.11720 0.11786 0.12033 0.12062 0.12122 0.12206 0.12648 0.12672 0.13899 0.14275 0.14338 0.14655 0.14930 0.15039 0.15372 0.18246 0.18431 0.18680 0.18805 0.19008 0.19302 0.19637 0.19754 0.19889 0.20725 0.20997 0.21683 0.22060 0.22625 0.22740 0.23232 0.24402 0.24777 0.25336 0.26883 0.27808 0.29635 0.30158 0.30899 0.31151 0.31741 0.32582 0.33012 0.33140 0.33339 0.33379 0.33506 0.33685 0.33712 0.33811 0.33925 0.34303 0.34457 0.34722 0.34767 0.35017 0.35510 0.35615 0.35923 0.36081 0.36099 0.36380 0.36724 0.37099 0.37263 0.39523 0.42486 0.42878 0.44090 0.44604 0.45558 0.46367 0.46642 0.46742 0.46773 0.47605 0.49323 0.50319 0.51142 0.53754 0.71561 0.78383 1.86483 Angle between quadratic step and forces= 78.15 degrees. 1 2 0.00010000 0.00000003 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 3.34457 2.65365 2.70615 2.55645 2.72850 2.31265 2.73874 2.55782 1.90971 2.42716 2.52778 2.54215 2.62861 2.87405 2.64673 2.65071 2.64383 2.80774 2.04431 2.06408 2.06319 2.62437 2.63050 2.04644 2.83950 2.04638 2.07045 2.05960 2.06010 2.86055 2.63781 2.06719 2.06558 2.63950 2.84134 2.62605 2.04572 2.63082 2.04737 2.04970 2.06863 2.06259 2.06786 2.05530 2.06329 2.05934 1.89458 2.02336 2.13363 2.07585 2.05108 1.97717 2.07754 2.12644 2.04666 2.11007 2.07219 2.10159 2.10939 2.13275 2.07754 2.07287 2.00462 1.88040 1.89112 1.90853 1.91069 1.86318 2.09034 2.06251 2.13031 2.09949 2.10973 2.07386 2.00866 2.17129 2.10313 2.08491 2.09687 2.10141 1.92332 1.93012 1.93844 1.87721 1.88746 1.90573 2.02229 2.14409 2.11653 1.97332 1.82169 1.92567 1.92372 1.91888 1.89731 2.12336 2.03414 2.12555 2.06366 2.09866 2.12086 2.07863 2.09522 2.10928 2.07905 2.10268 2.10145 2.16088 1.93632 2.18586 1.92303 1.95048 1.92725 1.89524 1.87053 1.89515 1.83736 1.92606 1.92939 1.92343 1.92513 1.92107 -2.98133 1.21894 -2.97340 -0.93799 -0.03404 3.09153 3.11673 -1.09139 1.03792 -1.50021 2.65169 0.64197 1.40868 -0.72260 -2.73232 3.04381 -0.11408 0.13179 -3.02609 -3.13491 -0.00851 -3.10862 0.00823 -0.00098 -3.12450 -3.14087 0.00886 0.00662 -3.12684 0.04716 2.16314 -2.08448 -3.10054 -0.98455 1.05101 3.13451 -0.00005 -0.00125 -3.13581 -0.01287 3.12060 3.12362 -0.02609 0.01253 3.13822 -3.12394 0.00175 -0.43551 2.72063 2.70087 -0.42617 -3.13470 0.00851 -0.00004 -3.14001 -0.00633 3.13364 -3.13235 0.00763 -1.53321 0.53999 2.65875 1.59241 -2.61757 -0.49882 -2.64471 1.60719 -0.48405 0.52120 -1.51008 2.68186 -0.00799 3.13032 3.10755 -0.03732 -0.00618 -3.13586 3.11639 -0.01329 1.07780 -3.09666 -0.98516 -2.04569 0.06302 2.17453 0.00050 3.13981 -3.13777 0.00154 0.00620 -3.13311 3.13578 -0.00353 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 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-0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00005 -0.00005 -0.00003 -0.00005 -0.00005 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00008 0.00010 0.00009 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 0.00008 0.00010 0.00010 0.00009 0.00011 0.00011 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -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 0.00002 0.00003 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00003 -0.00006 -0.00007 -0.00008 0.00012 0.00014 -0.00013 -0.00014 -0.00014 0.00003 0.00005 0.00004 0.00034 0.00035 0.00035 0.00016 0.00018 -0.00014 -0.00012 0.00002 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00005 -0.00005 -0.00003 -0.00005 -0.00005 -0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00008 0.00010 0.00009 0.00010 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00004 -0.00004 -0.00004 -0.00006 -0.00006 -0.00006 0.00008 0.00010 0.00010 0.00009 0.00011 0.00011 0.00001 0.00001 0.00000 -0.00000 0.00002 0.00002 0.00002 0.00002 0.00007 0.00006 0.00006 0.00007 0.00006 0.00006 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 3.34457 2.65366 2.70615 2.55646 2.72849 2.31265 2.73874 2.55780 1.90971 2.42715 2.52778 2.54215 2.62861 2.87406 2.64673 2.65071 2.64383 2.80775 2.04431 2.06408 2.06320 2.62437 2.63050 2.04644 2.83950 2.04638 2.07045 2.05960 2.06010 2.86055 2.63781 2.06719 2.06558 2.63949 2.84135 2.62605 2.04572 2.63082 2.04737 2.04970 2.06863 2.06259 2.06786 2.05530 2.06329 2.05933 1.89459 2.02336 2.13363 2.07587 2.05111 1.97716 2.07754 2.12645 2.04666 2.11006 2.07219 2.10160 2.10939 2.13275 2.07754 2.07287 2.00462 1.88039 1.89113 1.90852 1.91069 1.86318 2.09034 2.06251 2.13031 2.09949 2.10973 2.07385 2.00868 2.17129 2.10311 2.08491 2.09687 2.10141 1.92332 1.93013 1.93844 1.87721 1.88745 1.90573 2.02230 2.14409 2.11652 1.97333 1.82167 1.92567 1.92371 1.91889 1.89730 2.12336 2.03413 2.12555 2.06366 2.09866 2.12086 2.07863 2.09522 2.10927 2.07905 2.10268 2.10145 2.16088 1.93632 2.18586 1.92303 1.95048 1.92724 1.89524 1.87053 1.89515 1.83736 1.92606 1.92939 1.92343 1.92513 1.92107 -2.98136 1.21888 -2.97347 -0.93806 -0.03392 3.09167 3.11659 -1.09152 1.03778 -1.50018 2.65174 0.64202 1.40902 -0.72225 -2.73197 3.04397 -0.11389 0.13165 -3.02621 -3.13489 -0.00851 -3.10861 0.00823 -0.00100 -3.12452 -3.14086 0.00886 0.00662 -3.12684 0.04712 2.16309 -2.08453 -3.10057 -0.98460 1.05096 3.13451 -0.00005 -0.00125 -3.13582 -0.01286 3.12061 3.12363 -0.02607 0.01253 3.13822 -3.12395 0.00174 -0.43543 2.72073 2.70096 -0.42607 -3.13470 0.00851 -0.00003 -3.14001 -0.00633 3.13364 -3.13235 0.00763 -1.53325 0.53994 2.65871 1.59235 -2.61764 -0.49887 -2.64463 1.60729 -0.48395 0.52130 -1.50997 2.68197 -0.00798 3.13033 3.10756 -0.03732 -0.00617 -3.13584 3.11641 -0.01326 1.07787 -3.09660 -0.98510 -2.04563 0.06309 2.17459 0.00049 3.13981 -3.13777 0.00154 0.00620 -3.13312 3.13577 -0.00355 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000001 0.000511 0.000100 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.229798e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 2 3 3 4 5 5 5 6 7 7 8 8 8 9 9 9 10 11 11 12 13 13 14 15 16 16 16 17 17 18 18 19 19 20 20 21 21 22 24 24 24 25 25 25 12 6 18 23 25 23 11 23 31 14 17 19 10 11 12 10 13 14 26 27 28 15 15 29 16 30 32 33 34 18 20 35 36 21 24 22 37 22 38 39 40 41 42 43 44 45 1.7699 1.4043 1.432 1.3528 1.4439 1.2238 1.4493 1.3535 1.0106 1.2844 1.3376 1.3452 1.391 1.5209 1.4006 1.4027 1.3991 1.4858 1.0818 1.0923 1.0918 1.3888 1.392 1.0829 1.5026 1.0829 1.0956 1.0899 1.0902 1.5137 1.3959 1.0939 1.0931 1.3968 1.5036 1.3896 1.0825 1.3922 1.0834 1.0847 1.0947 1.0915 1.0943 1.0876 1.0918 1.0898 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 6 23 11 11 23 2 17 10 10 11 10 10 13 8 8 9 5 5 5 8 8 27 1 1 8 9 9 15 6 6 9 12 12 13 14 14 14 32 32 33 7 7 18 2 2 2 17 17 35 7 7 21 17 17 22 19 19 22 20 20 21 3 3 4 19 19 19 40 40 41 3 3 3 43 43 44 2 3 5 5 5 6 7 8 8 8 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 18 25 23 31 31 14 19 11 12 12 13 14 14 9 26 26 8 27 28 27 28 28 8 15 15 15 29 29 9 16 16 13 30 30 32 33 34 33 34 34 18 20 20 17 35 36 35 36 36 21 24 24 22 37 37 22 38 38 21 39 39 4 5 5 40 41 42 41 42 42 43 44 45 44 45 45 108.5513 115.9302 122.2477 118.9375 117.5181 113.2836 119.0344 121.8363 117.2648 120.898 118.7275 120.4125 120.8593 122.1973 119.0345 118.7666 114.8563 107.7389 108.3534 109.3506 109.4745 106.7522 119.7679 118.1729 122.058 120.292 120.8787 118.8232 115.088 124.4057 120.5006 119.4563 120.1418 120.4018 110.1984 110.5878 111.0643 107.5565 108.1433 109.1901 115.8686 122.8475 121.2683 113.063 104.3749 110.3326 110.2208 109.9439 108.7076 121.6593 116.5475 121.7848 118.2387 120.2444 121.5166 119.0966 120.0472 120.8526 119.1209 120.4746 120.4044 123.8095 110.943 125.2405 110.1813 111.7545 110.4231 108.5893 107.1733 108.5843 105.273 110.3552 110.5457 110.2047 110.3019 110.069 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 18 6 6 6 25 25 23 23 23 23 23 23 31 31 31 11 11 31 31 2 2 19 19 17 17 11 11 12 12 10 10 10 12 12 12 10 10 11 11 13 13 14 14 10 10 14 14 10 10 13 13 1 1 8 8 9 9 29 29 6 6 6 9 9 9 7 7 7 20 20 20 7 7 18 18 7 7 24 24 7 7 7 21 21 21 17 17 37 37 19 19 38 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 5 5 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 12 12 12 12 13 13 13 13 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 17 19 19 19 19 19 19 19 19 19 19 20 20 20 20 21 21 21 6 18 18 18 23 23 25 25 25 11 11 11 11 11 11 23 23 23 23 14 14 17 17 19 19 10 10 10 10 11 11 11 11 11 11 12 12 12 12 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 16 16 18 18 18 18 18 18 20 20 20 20 21 21 21 21 24 24 24 24 24 24 22 22 22 22 22 22 22 14 17 35 36 4 5 43 44 45 8 27 28 8 27 28 3 4 3 4 9 16 18 20 21 24 9 26 9 26 5 27 28 5 27 28 1 15 1 15 8 26 8 26 15 29 15 29 6 16 6 16 13 30 13 30 12 30 12 30 32 33 34 32 33 34 2 35 36 2 35 36 22 37 22 37 22 38 22 38 40 41 42 40 41 42 21 39 21 39 20 39 20 -170.8178 69.84 -170.363 -53.7426 -1.9506 177.1318 178.5753 -62.5318 59.4682 -85.9558 151.9309 36.7825 80.7112 -41.4022 -156.5506 174.3974 -6.5361 7.5511 -173.3824 -179.6171 -0.4876 -178.1107 0.4716 -0.0563 -179.0209 -179.9583 0.5079 0.3792 -179.1546 2.7019 123.9389 -119.4319 -177.6478 -56.4107 60.2185 179.5942 -0.0027 -0.0716 -179.6685 -0.7375 178.7975 178.9704 -1.4946 0.7181 179.8067 -178.9884 0.1002 -24.9531 155.8805 154.7485 -24.4179 -179.6051 0.4875 -0.0021 -179.9095 -0.363 179.5442 -179.4702 0.4369 -87.8465 30.9391 152.3349 91.2385 -149.976 -28.5801 -151.5307 92.0853 -27.7342 29.8628 -86.5212 153.6593 -0.4578 179.3543 178.0497 -2.1382 -0.3543 -179.6716 178.5561 -0.7612 61.7536 -177.4258 -56.4456 -117.2096 3.611 124.5912 0.0288 179.898 -179.7808 0.0884 0.3555 -179.5139 179.6671 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 678 A 678 1077 703 95 95 2314.2312803355 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481761095 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 8.058197 0.000000 6.632424 6.094229 0.000000 5.336816 6.574328 2.273816 0.000000 4.517209 6.127868 2.229616 2.289399 0.000000 6.677756 1.404252 5.216214 5.508600 4.894561 0.000000 9.331014 3.611049 4.414702 5.905008 5.661134 3.882099 0.000000 2.748734 5.558413 4.388971 3.530074 2.503303 4.161964 6.587837 0.000000 4.550221 3.611660 5.429374 4.882988 4.268699 2.339995 5.831415 2.445754 0.000000 4.024223 4.176421 4.192167 3.695989 2.867526 2.788369 5.466530 1.390999 1.402694 0.000000 3.069025 6.501978 3.604905 2.844808 1.449279 5.142831 6.745664 1.520884 3.846201 2.545554 0.000000 1.769870 6.307071 5.759105 4.645127 3.801361 4.939937 7.828200 1.400589 2.780638 2.383590 2.542131 0.000000 4.018330 4.727805 6.578613 5.728430 5.126947 3.588048 7.221442 2.816800 1.399055 2.410681 4.337608 2.401584 0.000000 6.035941 2.246662 5.806031 5.599427 5.143843 1.284400 5.061547 3.798725 1.485792 2.507024 5.050252 4.266303 2.509463 0.000000 2.716989 5.980361 6.720781 5.633283 4.943025 4.730562 8.114100 2.440309 2.420675 2.775571 3.831351 1.388759 1.392000 3.786222 0.000000 6.925754 2.689009 7.147113 6.757249 6.558749 2.467491 5.985530 5.014144 2.594538 3.840719 6.363176 5.202949 3.014033 1.502599 4.393211 0.000000 8.897982 2.457743 4.829231 5.855812 5.741084 2.922982 1.337645 6.164396 4.990648 4.899582 6.603649 7.278976 6.341523 4.018318 7.369357 4.767284 0.000000 8.823731 1.432031 5.745679 6.690187 6.185541 2.302653 2.418185 6.178540 4.634857 4.843693 6.849091 7.133841 5.882717 3.464504 7.025429 4.106434 1.513739 0.000000 9.735632 4.731665 4.076947 5.629524 5.768520 4.883823 1.345248 7.033706 6.577713 6.041564 6.978977 8.339924 7.971064 5.950673 8.760199 6.875821 2.312071 3.669980 0.000000 8.869996 2.875543 4.970264 5.540660 5.943130 3.267454 2.400683 6.208155 4.976884 4.961244 6.705512 7.256215 6.260815 4.021647 7.294061 4.538967 1.395869 2.536400 2.747687 0.000000 9.744612 5.018366 4.215181 5.294442 5.974179 5.151294 2.394384 7.105601 6.620262 6.131766 7.092948 8.360740 7.963567 6.012070 8.747842 6.785554 2.727637 4.239842 1.396761 2.398384 0.000000 9.312613 4.244153 4.673142 5.244221 6.056653 4.453484 2.780753 6.700685 5.866468 5.615522 6.954201 7.828053 7.144009 5.134972 8.033677 5.701185 2.390640 3.794661 2.404217 1.389648 1.392169 0.000000 5.384852 6.150865 1.352816 1.223801 1.353539 5.064159 5.249559 3.300393 4.697483 3.381173 2.454767 4.601706 5.676742 5.365476 5.641336 6.686565 5.364156 6.114985 5.084260 5.342412 5.053320 5.183499 0.000000 10.452943 6.009896 4.291168 6.206394 6.174711 6.083303 2.424554 7.829192 7.697739 6.993245 7.525410 9.195086 9.090104 7.201889 9.763875 8.236643 3.665064 4.833681 1.503575 4.250122 2.534579 3.799246 5.526554 0.000000 7.736282 6.604896 1.443859 2.680271 3.557230 5.934532 4.478212 5.525884 6.337715 5.226199 4.819080 6.854845 7.517187 6.537853 7.744462 7.731701 4.957377 6.155751 3.735722 4.845204 3.529695 4.155907 2.371303 3.894506 0.000000 4.884318 3.796616 3.318780 3.282523 2.475660 2.494237 4.473329 2.136781 2.144379 1.081804 2.740273 3.367652 3.386546 2.696248 3.857275 4.130340 4.038501 4.182929 4.994653 4.188572 5.149431 4.767693 2.770279 5.913809 4.329450 0.000000 2.911924 7.152801 4.272558 3.805608 2.063509 5.783130 7.402196 2.146394 4.472378 3.265693 1.092266 2.811854 4.809864 5.717772 4.136180 7.048795 7.341810 7.466717 7.696926 7.585963 7.947283 7.889032 3.281150 8.118519 5.578364 3.523436 0.000000 2.966556 7.240951 3.908544 2.558783 2.070964 5.902498 7.413729 2.147621 4.455744 3.241703 1.091795 2.838362 4.806973 5.696411 4.152465 6.898581 7.251726 7.628873 7.499514 7.177048 7.440838 7.274405 2.609741 8.049902 4.913587 3.477851 1.752859 0.000000 4.853179 4.845998 7.542170 6.705979 6.185259 3.940601 7.746840 3.899547 2.164539 3.402225 5.420271 3.376596 1.082928 2.738894 2.136327 2.693656 6.749343 6.139203 8.571791 6.629688 8.540305 7.611176 6.689800 9.766017 8.421582 4.293764 5.868403 5.867801 0.000000 2.837560 6.869118 7.749922 6.550545 5.905307 5.684656 9.170303 3.416109 3.404115 3.858412 4.689347 2.147475 2.153137 4.660401 1.082899 5.035137 8.389171 7.982744 9.831303 8.283342 9.794481 9.036529 6.625921 10.846055 8.766599 4.940134 4.869850 4.895923 2.462156 0.000000 5.061808 5.949500 2.337287 3.156850 1.010575 4.776087 5.298580 2.989365 4.484948 3.148357 2.130490 4.284041 5.425696 5.218805 5.346558 6.699243 5.516749 5.856831 5.515796 5.953534 5.955947 6.162038 2.029115 5.793471 3.778708 2.623015 2.375254 2.957233 6.449802 6.323541 0.000000 7.264938 3.065651 7.943397 7.653189 7.214682 2.982107 6.592408 5.543611 3.113893 4.441494 6.947127 5.585174 3.262387 2.143608 4.629480 1.095633 5.407033 4.479101 7.604810 5.370599 7.647491 6.615497 7.492601 8.918112 8.625170 4.812015 7.508932 7.559386 2.691346 5.136760 7.262894 0.000000 7.866394 2.368116 7.318349 7.063514 7.053331 2.670149 5.608347 5.793092 3.451243 4.530139 7.037858 6.129829 4.049784 2.144160 5.411627 1.089895 4.306334 3.710865 6.470838 3.951045 6.306009 5.142519 7.012553 7.894410 7.733037 4.600366 7.791151 7.554329 3.768092 6.082826 7.172357 1.763147 0.000000 6.597410 3.689871 7.442933 6.713232 6.737379 3.306476 6.761491 4.975615 2.720514 3.984410 6.372909 4.964786 2.772690 2.150290 4.044944 1.090159 5.547481 5.071915 7.524839 5.114158 7.276691 6.122696 6.821638 8.905734 7.985173 4.444142 7.100058 6.759115 2.334930 4.563474 7.025981 1.769951 1.776913 0.000000 9.838262 2.006283 6.745457 7.720913 7.275149 3.209508 2.952996 7.227573 5.536871 5.876418 7.938047 8.126259 6.704644 4.241136 7.917667 4.582330 2.152376 1.093908 4.157237 3.028844 4.714579 4.255897 7.173310 5.271119 7.051638 5.260242 8.546814 8.713942 6.829426 8.829782 6.928455 4.826628 4.008651 5.580613 0.000000 8.639020 2.081651 5.589195 6.756826 5.898210 2.512005 2.533199 6.028012 4.725527 4.786047 6.599481 7.016273 5.966117 3.761526 7.005736 4.630768 2.148243 1.093057 3.865339 3.390341 4.707982 4.516446 6.010674 4.769562 6.185957 4.107399 7.081784 7.479087 6.303764 7.971170 5.410939 4.873463 4.446733 5.621502 1.777196 0.000000 8.729988 2.569693 5.658069 5.875632 6.334547 3.062464 3.369040 6.177637 4.624100 4.885177 6.888769 7.062773 5.785326 3.535514 6.912712 3.743514 2.154669 2.750630 3.829462 1.082547 3.392414 2.162365 5.807156 5.331050 5.610615 4.312022 7.795110 7.327483 6.012985 7.835262 6.430509 4.609580 3.039122 4.257295 3.141579 3.736613 0.000000 10.266475 6.081480 4.423479 5.448647 6.387094 6.152969 3.366909 7.719751 7.454921 6.867449 7.552604 8.989841 8.770249 6.952604 9.466419 7.723578 3.810570 5.322067 2.154110 3.388628 1.083422 2.158460 5.320981 2.752376 3.418713 5.890472 8.417032 7.783361 9.388759 10.506361 6.436800 8.627888 7.250074 8.134506 5.774622 5.760031 4.304075 0.000000 9.524503 4.915416 5.186139 5.363160 6.528834 5.087658 3.865395 7.044877 6.225013 6.028253 7.321658 8.088394 7.401100 5.554437 8.257803 5.950881 3.383231 4.684363 3.393275 2.153243 2.154775 1.084654 5.544097 4.684941 4.508861 5.287274 8.322553 7.499494 7.829488 9.212224 6.780018 6.935099 5.357847 6.203110 5.098729 5.482151 2.505662 2.496733 0.000000 9.857137 6.128205 3.692815 5.811780 5.485262 5.994096 2.737919 7.311139 7.436916 6.600360 6.876839 8.695559 8.805054 7.110617 9.366418 8.288143 3.995873 5.008664 2.143524 4.717952 3.229447 4.401413 4.977638 1.094670 3.567876 5.527034 7.367527 7.446962 9.554297 10.446435 5.003006 8.933342 8.085116 8.954454 5.590246 4.738370 5.769693 3.480623 5.307755 0.000000 10.938408 6.870212 4.509139 6.320323 6.590125 6.911906 3.348156 8.381118 8.392208 7.625361 7.967314 9.757570 9.770588 7.957512 10.388341 8.964326 4.468222 5.761180 2.160681 4.790147 2.650416 4.036752 5.773026 1.091474 3.787051 6.549643 8.599735 8.368919 10.475221 11.468061 6.316087 9.717309 8.595687 9.554126 6.186144 5.789278 5.862718 2.414196 4.738245 1.775213 0.000000 11.282151 6.272324 5.290268 7.246553 7.059239 6.527513 2.705381 8.630580 8.337612 7.730019 8.392932 9.976776 9.733845 7.718235 10.479133 8.689841 3.982719 4.959851 2.146256 4.738387 3.273235 4.445444 6.517167 1.094265 4.980116 6.664163 8.931434 8.987691 10.349240 11.556227 6.584677 9.284522 8.288720 9.444385 5.203442 4.835691 5.793723 3.544861 5.366667 1.761558 1.774829 0.000000 8.614668 6.754713 2.023602 3.734603 4.252647 6.244026 4.089915 6.311994 6.972096 5.905715 5.617595 7.681741 8.227185 7.016863 8.540679 8.216033 4.832165 6.081743 3.188657 4.900622 3.214160 4.164184 3.244143 3.003539 1.087617 4.920561 6.286553 5.831342 9.102399 9.588053 4.240752 9.065917 8.133934 8.584364 6.893139 6.051345 5.805910 3.024423 4.661235 2.666904 2.810816 4.072823 0.000000 7.878257 7.618177 2.091308 2.714770 3.906640 6.882795 5.558059 5.949991 7.039475 5.865544 5.060664 7.209365 8.119374 7.381710 8.197222 8.559855 6.027174 7.229304 4.746414 5.823882 4.428700 5.037147 2.685579 4.773168 1.091845 5.078291 5.780017 4.945098 9.059729 9.170495 4.266849 9.478004 8.603725 8.716318 8.130870 7.260633 6.536153 4.125077 5.229949 4.428611 4.492147 5.851867 1.787542 0.000000 7.772141 6.083130 2.092059 2.653126 3.924252 5.501554 4.217309 5.472188 5.956090 5.005632 5.027029 6.748460 7.143163 6.030130 7.491435 7.089585 4.462108 5.736650 3.474090 4.084053 2.921208 3.296162 2.665736 4.004924 1.089754 4.132225 5.922569 5.083877 7.973566 8.508718 4.259829 8.045135 7.006131 7.294271 6.595229 5.952424 4.773747 2.851905 3.509700 3.937344 3.911977 5.084126 1.786882 1.787815 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4189,-1.0457,-.1239;-1.46,3.1313,-.5343;-.9357,-2.9362,-.3104;.6068,-2.8166,1.3559;1.1661,-2.3977,-.8243;-.3746,2.2422,-.5911;-3.7601,.3864,-.9978;2.7261,-.5168,-.2815;1.8172,1.7297,.0484;1.6501,.3622,-.215;2.5355,-1.9981,-.5685;4.0035,.0154,-.0653;3.1096,2.2196,.2658;.6415,2.6373,.088;4.2048,1.3625,.2053;.6958,3.9222,.865;-3.1464,1.3573,-.3122;-2.5966,2.5018,-1.1363;-4.3063,-.6427,-.3254;-3.0367,1.3484,1.0794;-4.2472,-.7221,1.0678;-3.5999,.2864,1.7765;.3086,-2.7172,.1732;-4.9619,-1.7136,-1.1526;-1.9253,-3.3486,.6566;.6493,-.0208,-.3637;3.132,-2.2776,-1.4398;2.9131,-2.5833,.2723;3.279,3.2697,.469;5.2065,1.7412,.366;.7765,-2.2473,-1.7446;1.0382,4.7397,.2209;-.2941,4.1882,1.2354;1.3838,3.8423,1.7068;-3.3392,3.3011,-1.2161;-2.3488,2.1519,-2.1417;-2.5216,2.1514,1.5909;-4.6914,-1.5657,1.5825;-3.5346,.242,2.8583;-4.2257,-2.1863,-1.8105;-5.4169,-2.485,-.5287;-5.7367,-1.2809,-1.7928;-2.851,-3.4486,.0945;-1.6474,-4.3073,1.0992;-2.0358,-2.595,1.436; 0.2772112 0.1345935 0.0985498 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.19D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.55D-07 NBFU= 675 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45830058179 -1548.45830058 1 1.542805720008e+03 -8.259795320975e+03 2.854346782009e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414575829 LenY= 1414080917 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) 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. 13922 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= 760000000 NMat= 135 IRICut= 337 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 5.51D-14 1.00D-09 XBig12= 3.15D+02 9.93D+00. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 5.51D-14 1.00D-09 XBig12= 4.78D+01 1.27D+00. 135 vectors produced by pass 2 Test12= 5.51D-14 1.00D-09 XBig12= 4.30D-01 6.73D-02. 135 vectors produced by pass 3 Test12= 5.51D-14 1.00D-09 XBig12= 2.01D-03 3.25D-03. 135 vectors produced by pass 4 Test12= 5.51D-14 1.00D-09 XBig12= 4.98D-06 1.85D-04. 120 vectors produced by pass 5 Test12= 5.51D-14 1.00D-09 XBig12= 8.78D-09 7.96D-06. 42 vectors produced by pass 6 Test12= 5.51D-14 1.00D-09 XBig12= 1.31D-11 3.07D-07. 3 vectors produced by pass 7 Test12= 5.51D-14 1.00D-09 XBig12= 1.82D-14 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 840 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 353.10 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 409.993 10.621 362.535 19.634 10.616 286.774 431.167 7.896 396.384 27.032 11.903 341.768 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT109801.900S Wed Oct 9 08:11:06 2024 -101.56040 -19.17250 -19.16848 -19.10680 -14.36167 -14.34475 -14.31080 -10.32723 -10.24340 -10.22568 -10.22266 -10.21876 -10.21656 -10.21620 -10.21583 -10.20209 -10.19797 -10.18996 -10.18861 -10.18683 -10.18402 -10.17642 -10.17598 -10.16903 -10.16081 -9.47505 -7.23941 -7.23007 -7.22960 -1.11502 -1.09539 -1.02289 -0.95064 -0.94248 -0.90632 -0.89191 -0.84229 -0.80445 -0.79500 -0.78747 -0.75498 -0.73986 -0.72415 -0.70994 -0.68679 -0.68496 -0.62993 -0.62189 -0.61313 -0.59797 -0.59004 -0.56055 -0.55269 -0.52741 -0.51281 -0.51155 -0.49976 -0.49082 -0.48921 -0.48260 -0.47168 -0.46135 -0.45592 -0.44911 -0.44388 -0.43891 -0.43672 -0.43245 -0.42665 -0.42245 -0.41964 -0.41016 -0.40388 -0.40073 -0.39176 -0.38553 -0.38091 -0.37614 -0.37093 -0.36616 -0.36491 -0.35818 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1.92905 1.93978 1.95195 1.95791 1.97203 1.97940 1.98504 1.99424 2.00256 2.02322 2.02504 2.03766 2.05332 2.06510 2.06756 2.07531 2.09002 2.10621 2.11157 2.11830 2.12409 2.14080 2.15182 2.16319 2.16894 2.17985 2.19326 2.19834 2.20403 2.21578 2.22136 2.23825 2.24593 2.24917 2.27410 2.29400 2.30561 2.31945 2.33242 2.34151 2.36316 2.38492 2.39501 2.40421 2.42532 2.43467 2.43790 2.45146 2.45809 2.47193 2.47568 2.48734 2.49268 2.50784 2.51763 2.52315 2.53902 2.54126 2.54727 2.55360 2.56849 2.57069 2.57707 2.58833 2.59222 2.59979 2.61045 2.61341 2.63260 2.64085 2.64320 2.65518 2.66102 2.67198 2.68066 2.68489 2.69462 2.70027 2.71219 2.72261 2.73987 2.74615 2.74973 2.76247 2.76482 2.77523 2.77789 2.78948 2.80026 2.80107 2.80671 2.82275 2.83450 2.84477 2.84909 2.85054 2.85612 2.87392 2.88397 2.89177 2.91704 2.91952 2.92780 2.93469 2.94499 2.95335 2.96365 2.97000 2.97605 2.99801 3.01106 3.01975 3.02902 3.04329 3.05569 3.06790 3.07069 3.07673 3.08239 3.10683 3.10773 3.13393 3.15569 3.16820 3.18173 3.19719 3.22448 3.23292 3.23910 3.26701 3.30097 3.33971 3.35796 3.36824 3.37204 3.39615 3.41717 3.44445 3.45464 3.49108 3.51963 3.55235 3.56434 3.58204 3.60273 3.63584 3.66269 3.69851 3.79940 3.80316 3.80370 3.82306 3.82728 3.83860 3.84273 3.84820 3.85715 3.89514 3.91318 3.94932 3.97251 3.98589 3.98805 4.01814 4.04446 4.06239 4.07830 4.10500 4.13751 4.19547 4.20605 4.27244 4.28609 4.33684 4.45902 4.49536 4.50774 4.74631 4.82568 4.85045 4.96543 5.06625 5.09947 5.11297 5.23255 5.27057 5.41759 5.48300 5.71111 5.74396 5.87509 9.79851 23.54183 23.70548 23.83847 23.87026 23.88940 23.89651 23.91366 23.92149 23.93129 23.95563 23.97429 23.98482 24.01633 24.03946 24.08481 24.09489 24.15796 24.16574 25.85085 26.19580 26.66863 35.57825 35.61252 35.69239 49.91208 49.94525 50.02792 215.79421 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.410062 0.089288 -0.141204 -0.417945 -0.350222 -0.230380 -0.023776 0.064318 0.658474 -0.318266 -0.567761 0.416373 -0.651559 -0.187193 -0.461021 -0.706629 -0.292180 -0.093322 0.006522 0.150624 -0.054279 -0.519689 0.041121 -0.427309 -0.211672 0.189783 0.208534 0.224386 0.174738 0.177567 0.327832 0.201334 0.182609 0.181420 0.208570 0.192921 0.163561 0.160641 0.165225 0.186254 0.158665 0.171070 0.183606 0.177794 0.181117 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 Cl O O O N N N C C C C C C C C C C C C C C C C C C 0.410062 0.089288 -0.141204 -0.417945 -0.022390 -0.230380 -0.023776 0.064318 0.658474 -0.128483 -0.134841 0.416373 -0.476822 -0.187193 -0.283454 -0.141266 -0.292180 0.308169 0.006522 0.314186 0.106362 -0.354464 0.041121 0.088679 0.330846 0.00000 -7.13646553e-01 6.07207057e-01 1.26844059e-01 4.09993139e+02 1.06207625e+01 3.62535210e+02 1.96338434e+01 1.06164690e+01 2.86773891e+02 -0.0016 -0.0012 -0.0008 2.5692 7.3466 8.3575 16.9275 25.3875 33.3808 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.7496 25.3467 33.3518 39.8913 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -1548.4583006 5.569E-9 1.662E-6 0.3567191 0.3814354 -1548.0768652 -1548.075921 -1548.159163 0.3300617,6.8350114,-7.1650731,12.7281105,8.8756718,-9.5843475 C01 [X(C18H20Cl1N3O3)] 0.7597483 -0.5589799 0.0663722 -0.9614311 0.4595722 0.0461077 0.5094999 -0.4302643 -0.019777 0.0465013 -0.0089809 -0.09849 -2.2695799 -0.0904015 0.5475571 0.8196981 -0.6391119 -0.2827227 0.213469 0.066047 -0.4462042 -1.9983886 -0.616253 -0.009991 -0.4908016 -0.6090501 -0.0524668 0.2030906 0.0019437 -0.7657261 -0.8776162 -0.1209964 0.1538926 -0.1143736 -0.6197796 -0.1150533 0.0554862 -0.248051 -1.6964761 -1.226865 -0.4967441 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AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4406,.6718,.2787;1.651,-3.0307,-.688;.7434,2.9859,-.3468;-.6606,2.7494,1.4261;-1.3501,2.3119,-.7127;.5078,-2.2159,-.6537;3.7235,-.134,-1.2823;-2.7377,.3261,-.0821;-1.66,-1.857,.1509;-1.6038,-.4792,-.106;-2.6674,1.8192,-.3629;-3.9576,-.2923,.2198;-2.8974,-2.4343,.4558;-.427,-2.6839,.0926;-4.0485,-1.6521,.4867;-.3384,-3.976,.8546;3.2278,-1.1494,-.5665;2.6959,-2.3214,-1.3632;4.2484,.924,-.6382;3.2208,-1.1593,.8294;4.2871,.9877,.7566;3.7622,-.0677,1.4974;-.4445,2.6799,.2235;4.7687,2.0432,-1.4969;1.7722,3.4559,.5507;-.6443,-.0287,-.3224;-3.3438,2.0652,-1.1845;-3.0199,2.3708,.5109;-2.9814,-3.495,.6569;-5.0083,-2.0984,.7152;-1.0204,2.1955,-1.6609;-.6726,-4.8092,.2265;.6916,-4.178,1.1481;-.9663,-3.9493,1.7454;3.4819,-3.0684,-1.5075;2.3518,-1.9807,-2.3431;2.7992,-1.9993,1.3666;4.7112,1.8549,1.2484;3.7741,-.0367,2.5815;3.9563,2.4708,-2.093;5.2163,2.8382,-.8978;5.5211,1.6687,-2.1976;2.6452,3.6224,-.0763;1.4648,4.3901,1.0249;1.9896,2.705,1.3099; Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4406,.6718,.2787;1.651,-3.0307,-.688;.7434,2.9859,-.3468;-.6606,2.7494,1.4261;-1.3501,2.3119,-.7127;.5078,-2.2159,-.6537;3.7235,-.134,-1.2823;-2.7377,.3261,-.0821;-1.66,-1.857,.1509;-1.6038,-.4792,-.106;-2.6674,1.8192,-.3629;-3.9576,-.2923,.2198;-2.8974,-2.4343,.4558;-.427,-2.6839,.0926;-4.0485,-1.6521,.4867;-.3384,-3.976,.8546;3.2279,-1.1494,-.5665;2.6959,-2.3214,-1.3632;4.2484,.924,-.6382;3.2208,-1.1593,.8294;4.2871,.9877,.7566;3.7622,-.0677,1.4974;-.4445,2.6799,.2235;4.7687,2.0432,-1.4969;1.7722,3.4559,.5507;-.6443,-.0287,-.3224;-3.3438,2.0652,-1.1845;-3.0199,2.3708,.5109;-2.9814,-3.495,.6569;-5.0083,-2.0984,.7152;-1.0204,2.1955,-1.6609;-.6726,-4.8092,.2265;.6916,-4.178,1.1481;-.9663,-3.9493,1.7454;3.4819,-3.0684,-1.5075;2.3518,-1.9807,-2.3431;2.7992,-1.9993,1.3666;4.7112,1.8549,1.2484;3.7741,-.0367,2.5815;3.9563,2.4708,-2.093;5.2163,2.8382,-.8978;5.5211,1.6687,-2.1976;2.6452,3.6224,-.0763;1.4648,4.3901,1.0249;1.9896,2.705,1.3099; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction pyribencarb CONF67 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 678 A 678 1077 703 95 95 2314.2312803355 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481761095 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.058197 0.000000 6.632424 6.094229 0.000000 5.336816 6.574328 2.273816 0.000000 4.517209 6.127868 2.229616 2.289399 0.000000 6.677756 1.404252 5.216214 5.508600 4.894561 0.000000 9.331014 3.611049 4.414702 5.905008 5.661134 3.882099 0.000000 2.748734 5.558413 4.388971 3.530074 2.503303 4.161964 6.587837 0.000000 4.550221 3.611660 5.429374 4.882988 4.268699 2.339995 5.831415 2.445754 0.000000 4.024223 4.176421 4.192167 3.695989 2.867526 2.788369 5.466530 1.390999 1.402694 0.000000 3.069025 6.501978 3.604905 2.844808 1.449279 5.142831 6.745664 1.520884 3.846201 2.545554 0.000000 1.769870 6.307071 5.759105 4.645127 3.801361 4.939937 7.828200 1.400589 2.780638 2.383590 2.542131 0.000000 4.018330 4.727805 6.578613 5.728430 5.126947 3.588048 7.221442 2.816800 1.399055 2.410681 4.337608 2.401584 0.000000 6.035941 2.246662 5.806031 5.599427 5.143843 1.284400 5.061547 3.798725 1.485792 2.507024 5.050252 4.266303 2.509463 0.000000 2.716989 5.980361 6.720781 5.633283 4.943025 4.730562 8.114100 2.440309 2.420675 2.775571 3.831351 1.388759 1.392000 3.786222 0.000000 6.925754 2.689009 7.147113 6.757249 6.558749 2.467491 5.985530 5.014144 2.594538 3.840719 6.363176 5.202949 3.014033 1.502599 4.393211 0.000000 8.897982 2.457743 4.829231 5.855812 5.741084 2.922982 1.337645 6.164396 4.990648 4.899582 6.603649 7.278976 6.341523 4.018318 7.369357 4.767284 0.000000 8.823731 1.432031 5.745679 6.690187 6.185541 2.302653 2.418185 6.178540 4.634857 4.843693 6.849091 7.133841 5.882717 3.464504 7.025429 4.106434 1.513739 0.000000 9.735632 4.731665 4.076947 5.629524 5.768520 4.883823 1.345248 7.033706 6.577713 6.041564 6.978977 8.339924 7.971064 5.950673 8.760199 6.875821 2.312071 3.669980 0.000000 8.869996 2.875543 4.970264 5.540660 5.943130 3.267454 2.400683 6.208155 4.976884 4.961244 6.705512 7.256215 6.260815 4.021647 7.294061 4.538967 1.395869 2.536400 2.747687 0.000000 9.744612 5.018366 4.215181 5.294442 5.974179 5.151294 2.394384 7.105601 6.620262 6.131766 7.092948 8.360740 7.963567 6.012070 8.747842 6.785554 2.727637 4.239842 1.396761 2.398384 0.000000 9.312613 4.244153 4.673142 5.244221 6.056653 4.453484 2.780753 6.700685 5.866468 5.615522 6.954201 7.828053 7.144009 5.134972 8.033677 5.701185 2.390640 3.794661 2.404217 1.389648 1.392169 0.000000 5.384852 6.150865 1.352816 1.223801 1.353539 5.064159 5.249559 3.300393 4.697483 3.381173 2.454767 4.601706 5.676742 5.365476 5.641336 6.686565 5.364156 6.114985 5.084260 5.342412 5.053320 5.183499 0.000000 10.452943 6.009896 4.291168 6.206394 6.174711 6.083303 2.424554 7.829192 7.697739 6.993245 7.525410 9.195086 9.090104 7.201889 9.763875 8.236643 3.665064 4.833681 1.503575 4.250122 2.534579 3.799246 5.526554 0.000000 7.736282 6.604896 1.443859 2.680271 3.557230 5.934532 4.478212 5.525884 6.337715 5.226199 4.819080 6.854845 7.517187 6.537853 7.744462 7.731701 4.957377 6.155751 3.735722 4.845204 3.529695 4.155907 2.371303 3.894506 0.000000 4.884318 3.796616 3.318780 3.282523 2.475660 2.494237 4.473329 2.136781 2.144379 1.081804 2.740273 3.367652 3.386546 2.696248 3.857275 4.130340 4.038501 4.182929 4.994653 4.188572 5.149431 4.767693 2.770279 5.913809 4.329450 0.000000 2.911924 7.152801 4.272558 3.805608 2.063509 5.783130 7.402196 2.146394 4.472378 3.265693 1.092266 2.811854 4.809864 5.717772 4.136180 7.048795 7.341810 7.466717 7.696926 7.585963 7.947283 7.889032 3.281150 8.118519 5.578364 3.523436 0.000000 2.966556 7.240951 3.908544 2.558783 2.070964 5.902498 7.413729 2.147621 4.455744 3.241703 1.091795 2.838362 4.806973 5.696411 4.152465 6.898581 7.251726 7.628873 7.499514 7.177048 7.440838 7.274405 2.609741 8.049902 4.913587 3.477851 1.752859 0.000000 4.853179 4.845998 7.542170 6.705979 6.185259 3.940601 7.746840 3.899547 2.164539 3.402225 5.420271 3.376596 1.082928 2.738894 2.136327 2.693656 6.749343 6.139203 8.571791 6.629688 8.540305 7.611176 6.689800 9.766017 8.421582 4.293764 5.868403 5.867801 0.000000 2.837560 6.869118 7.749922 6.550545 5.905307 5.684656 9.170303 3.416109 3.404115 3.858412 4.689347 2.147475 2.153137 4.660401 1.082899 5.035137 8.389171 7.982744 9.831303 8.283342 9.794481 9.036529 6.625921 10.846055 8.766599 4.940134 4.869850 4.895923 2.462156 0.000000 5.061808 5.949500 2.337287 3.156850 1.010575 4.776087 5.298580 2.989365 4.484948 3.148357 2.130490 4.284041 5.425696 5.218805 5.346558 6.699243 5.516749 5.856831 5.515796 5.953534 5.955947 6.162038 2.029115 5.793471 3.778708 2.623015 2.375254 2.957233 6.449802 6.323541 0.000000 7.264938 3.065651 7.943397 7.653189 7.214682 2.982107 6.592408 5.543611 3.113893 4.441494 6.947127 5.585174 3.262387 2.143608 4.629480 1.095633 5.407033 4.479101 7.604810 5.370599 7.647491 6.615497 7.492601 8.918112 8.625170 4.812015 7.508932 7.559386 2.691346 5.136760 7.262894 0.000000 7.866394 2.368116 7.318349 7.063514 7.053331 2.670149 5.608347 5.793092 3.451243 4.530139 7.037858 6.129829 4.049784 2.144160 5.411627 1.089895 4.306334 3.710865 6.470838 3.951045 6.306009 5.142519 7.012553 7.894410 7.733037 4.600366 7.791151 7.554329 3.768092 6.082826 7.172357 1.763147 0.000000 6.597410 3.689871 7.442933 6.713232 6.737379 3.306476 6.761491 4.975615 2.720514 3.984410 6.372909 4.964786 2.772690 2.150290 4.044944 1.090159 5.547481 5.071915 7.524839 5.114158 7.276691 6.122696 6.821638 8.905734 7.985173 4.444142 7.100058 6.759115 2.334930 4.563474 7.025981 1.769951 1.776913 0.000000 9.838262 2.006283 6.745457 7.720913 7.275149 3.209508 2.952996 7.227573 5.536871 5.876418 7.938047 8.126259 6.704644 4.241136 7.917667 4.582330 2.152376 1.093908 4.157237 3.028844 4.714579 4.255897 7.173310 5.271119 7.051638 5.260242 8.546814 8.713942 6.829426 8.829782 6.928455 4.826628 4.008651 5.580613 0.000000 8.639020 2.081651 5.589195 6.756826 5.898210 2.512005 2.533199 6.028012 4.725527 4.786047 6.599481 7.016273 5.966117 3.761526 7.005736 4.630768 2.148243 1.093057 3.865339 3.390341 4.707982 4.516446 6.010674 4.769562 6.185957 4.107399 7.081784 7.479087 6.303764 7.971170 5.410939 4.873463 4.446733 5.621502 1.777196 0.000000 8.729988 2.569693 5.658069 5.875632 6.334547 3.062464 3.369040 6.177637 4.624100 4.885177 6.888769 7.062773 5.785326 3.535514 6.912712 3.743514 2.154669 2.750630 3.829462 1.082547 3.392414 2.162365 5.807156 5.331050 5.610615 4.312022 7.795110 7.327483 6.012985 7.835262 6.430509 4.609580 3.039122 4.257295 3.141579 3.736613 0.000000 10.266475 6.081480 4.423479 5.448647 6.387094 6.152969 3.366909 7.719751 7.454921 6.867449 7.552604 8.989841 8.770249 6.952604 9.466419 7.723578 3.810570 5.322067 2.154110 3.388628 1.083422 2.158460 5.320981 2.752376 3.418713 5.890472 8.417032 7.783361 9.388759 10.506361 6.436800 8.627888 7.250074 8.134506 5.774622 5.760031 4.304075 0.000000 9.524503 4.915416 5.186139 5.363160 6.528834 5.087658 3.865395 7.044877 6.225013 6.028253 7.321658 8.088394 7.401100 5.554437 8.257803 5.950881 3.383231 4.684363 3.393275 2.153243 2.154775 1.084654 5.544097 4.684941 4.508861 5.287274 8.322553 7.499494 7.829488 9.212224 6.780018 6.935099 5.357847 6.203110 5.098729 5.482151 2.505662 2.496733 0.000000 9.857137 6.128205 3.692815 5.811780 5.485262 5.994096 2.737919 7.311139 7.436916 6.600360 6.876839 8.695559 8.805054 7.110617 9.366418 8.288143 3.995873 5.008664 2.143524 4.717952 3.229447 4.401413 4.977638 1.094670 3.567876 5.527034 7.367527 7.446962 9.554297 10.446435 5.003006 8.933342 8.085116 8.954454 5.590246 4.738370 5.769693 3.480623 5.307755 0.000000 10.938408 6.870212 4.509139 6.320323 6.590125 6.911906 3.348156 8.381118 8.392208 7.625361 7.967314 9.757570 9.770588 7.957512 10.388341 8.964326 4.468222 5.761180 2.160681 4.790147 2.650416 4.036752 5.773026 1.091474 3.787051 6.549643 8.599735 8.368919 10.475221 11.468061 6.316087 9.717309 8.595687 9.554126 6.186144 5.789278 5.862718 2.414196 4.738245 1.775213 0.000000 11.282151 6.272324 5.290268 7.246553 7.059239 6.527513 2.705381 8.630580 8.337612 7.730019 8.392932 9.976776 9.733845 7.718235 10.479133 8.689841 3.982719 4.959851 2.146256 4.738387 3.273235 4.445444 6.517167 1.094265 4.980116 6.664163 8.931434 8.987691 10.349240 11.556227 6.584677 9.284522 8.288720 9.444385 5.203442 4.835691 5.793723 3.544861 5.366667 1.761558 1.774829 0.000000 8.614668 6.754713 2.023602 3.734603 4.252647 6.244026 4.089915 6.311994 6.972096 5.905715 5.617595 7.681741 8.227185 7.016863 8.540679 8.216033 4.832165 6.081743 3.188657 4.900622 3.214160 4.164184 3.244143 3.003539 1.087617 4.920561 6.286553 5.831342 9.102399 9.588053 4.240752 9.065917 8.133934 8.584364 6.893139 6.051345 5.805910 3.024423 4.661235 2.666904 2.810816 4.072823 0.000000 7.878257 7.618177 2.091308 2.714770 3.906640 6.882795 5.558059 5.949991 7.039475 5.865544 5.060664 7.209365 8.119374 7.381710 8.197222 8.559855 6.027174 7.229304 4.746414 5.823882 4.428700 5.037147 2.685579 4.773168 1.091845 5.078291 5.780017 4.945098 9.059729 9.170495 4.266849 9.478004 8.603725 8.716318 8.130870 7.260633 6.536153 4.125077 5.229949 4.428611 4.492147 5.851867 1.787542 0.000000 7.772141 6.083130 2.092059 2.653126 3.924252 5.501554 4.217309 5.472188 5.956090 5.005632 5.027029 6.748460 7.143163 6.030130 7.491435 7.089585 4.462108 5.736650 3.474090 4.084053 2.921208 3.296162 2.665736 4.004924 1.089754 4.132225 5.922569 5.083877 7.973566 8.508718 4.259829 8.045135 7.006131 7.294271 6.595229 5.952424 4.773747 2.851905 3.509700 3.937344 3.911977 5.084126 1.786882 1.787815 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4189,-1.0457,-.1239;-1.46,3.1313,-.5343;-.9357,-2.9362,-.3104;.6068,-2.8166,1.3559;1.1661,-2.3977,-.8243;-.3746,2.2422,-.5911;-3.7601,.3864,-.9978;2.7261,-.5168,-.2815;1.8172,1.7297,.0484;1.6501,.3622,-.215;2.5355,-1.9981,-.5685;4.0035,.0154,-.0653;3.1096,2.2196,.2658;.6415,2.6373,.088;4.2048,1.3625,.2053;.6958,3.9222,.865;-3.1464,1.3573,-.3122;-2.5966,2.5018,-1.1363;-4.3063,-.6427,-.3254;-3.0367,1.3484,1.0794;-4.2472,-.7221,1.0678;-3.5999,.2864,1.7765;.3086,-2.7172,.1732;-4.9619,-1.7136,-1.1526;-1.9253,-3.3486,.6566;.6493,-.0208,-.3637;3.132,-2.2776,-1.4398;2.9131,-2.5833,.2723;3.279,3.2697,.469;5.2065,1.7412,.366;.7765,-2.2473,-1.7446;1.0382,4.7397,.2209;-.2941,4.1882,1.2354;1.3838,3.8423,1.7068;-3.3392,3.3011,-1.2161;-2.3488,2.1519,-2.1417;-2.5216,2.1514,1.5909;-4.6914,-1.5657,1.5825;-3.5346,.242,2.8583;-4.2257,-2.1863,-1.8105;-5.4169,-2.485,-.5287;-5.7367,-1.2809,-1.7928;-2.851,-3.4486,.0945;-1.6474,-4.3073,1.0992;-2.0358,-2.595,1.436; 0.2772112 0.1345935 0.0985498 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.19D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.55D-07 NBFU= 675 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45830058169 -1548.45830058163 0.000000000065 -1548.45830058 2 1.542805721027e+03 -8.259795324010e+03 2.854346784026e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414575829 LenY= 1414080917 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. PT1627.500S Wed Oct 9 08:16:27 2024 -101.56040 -19.17250 -19.16848 -19.10680 -14.36167 -14.34475 -14.31080 -10.32723 -10.24340 -10.22568 -10.22266 -10.21876 -10.21656 -10.21620 -10.21583 -10.20209 -10.19797 -10.18996 -10.18861 -10.18683 -10.18402 -10.17642 -10.17598 -10.16903 -10.16081 -9.47505 -7.23941 -7.23007 -7.22960 -1.11502 -1.09539 -1.02289 -0.95064 -0.94248 -0.90632 -0.89191 -0.84229 -0.80445 -0.79500 -0.78747 -0.75498 -0.73986 -0.72415 -0.70994 -0.68679 -0.68496 -0.62993 -0.62189 -0.61313 -0.59797 -0.59004 -0.56055 -0.55269 -0.52741 -0.51281 -0.51155 -0.49976 -0.49082 -0.48921 -0.48260 -0.47168 -0.46135 -0.45592 -0.44911 -0.44388 -0.43891 -0.43672 -0.43245 -0.42665 -0.42245 -0.41964 -0.41016 -0.40388 -0.40073 -0.39176 -0.38553 -0.38091 -0.37614 -0.37093 -0.36616 -0.36491 -0.35818 -0.35795 -0.34337 -0.32422 -0.31267 -0.29807 -0.28999 -0.28825 -0.28245 -0.27310 -0.26607 -0.26437 -0.25329 -0.23635 -0.05455 -0.03501 -0.02384 -0.02073 0.00058 0.00358 0.01153 0.01514 0.01885 0.02062 0.02430 0.02945 0.03276 0.03619 0.03660 0.04165 0.04427 0.04950 0.05487 0.05681 0.05832 0.06288 0.06676 0.06943 0.07014 0.07404 0.07879 0.07940 0.08129 0.08906 0.09256 0.09576 0.09930 0.09954 0.10466 0.10672 0.11249 0.11413 0.11677 0.11926 0.12241 0.12425 0.12687 0.12992 0.13283 0.13745 0.14081 0.14320 0.14818 0.15193 0.15328 0.15554 0.15811 0.16065 0.16394 0.16473 0.16881 0.16961 0.17312 0.17700 0.17909 0.18011 0.18296 0.18536 0.18632 0.19329 0.19419 0.19657 0.19904 0.20162 0.20485 0.20534 0.20911 0.21125 0.21361 0.21624 0.22171 0.22282 0.22507 0.22639 0.23070 0.23251 0.23345 0.23673 0.23974 0.24229 0.24348 0.24535 0.24869 0.25240 0.25314 0.25634 0.25880 0.26023 0.26497 0.26601 0.26968 0.27068 0.27588 0.27634 0.27908 0.28153 0.28544 0.28635 0.28995 0.29297 0.29409 0.29831 0.30076 0.30726 0.30889 0.31379 0.31446 0.31751 0.32114 0.32276 0.32497 0.32960 0.33224 0.33644 0.33906 0.34152 0.34688 0.35412 0.35768 0.35901 0.35965 0.36467 0.36886 0.37006 0.37841 0.38700 0.39209 0.39697 0.40138 0.41020 0.41339 0.41629 0.42213 0.42528 0.43220 0.44001 0.44716 0.44800 0.45824 0.46269 0.46892 0.47720 0.47948 0.48289 0.48780 0.49646 0.50268 0.51250 0.51622 0.52740 0.53090 0.53455 0.54125 0.54323 0.55000 0.55740 0.55844 0.56178 0.56513 0.57677 0.57860 0.58383 0.58874 0.59245 0.59632 0.60421 0.60862 0.61652 0.62102 0.62158 0.62487 0.63406 0.63521 0.64344 0.64488 0.65200 0.65576 0.66136 0.66651 0.67150 0.67406 0.67765 0.68108 0.69308 0.69462 0.70138 0.70300 0.70692 0.71157 0.71771 0.71840 0.72347 0.73230 0.73523 0.74066 0.74596 0.74726 0.75314 0.75684 0.75917 0.76764 0.77048 0.77140 0.77796 0.78446 0.78600 0.79624 0.80275 0.80607 0.82314 0.82868 0.84371 0.84615 0.85524 0.86026 0.86399 0.87056 0.87508 0.87708 0.88507 0.89402 0.89909 0.90006 0.90590 0.91067 0.91681 0.91910 0.92564 0.92841 0.93342 0.94289 0.95040 0.95843 0.96020 0.96797 0.97259 0.97610 0.98996 0.99569 1.00698 1.00969 1.01287 1.03213 1.03463 1.04274 1.04880 1.05915 1.06472 1.06888 1.08184 1.08988 1.09131 1.09588 1.10353 1.12329 1.12906 1.14206 1.15596 1.16370 1.17332 1.17762 1.17975 1.19162 1.19417 1.21122 1.22442 1.23374 1.24050 1.25285 1.26582 1.27517 1.28227 1.28796 1.29172 1.30489 1.30672 1.31217 1.32978 1.33997 1.34777 1.35003 1.37053 1.39292 1.40333 1.41197 1.41272 1.43269 1.43995 1.45049 1.45347 1.46292 1.46765 1.47223 1.47841 1.49686 1.49995 1.51494 1.52718 1.53316 1.54001 1.54817 1.55224 1.55748 1.56523 1.56918 1.57766 1.57860 1.58684 1.59673 1.60298 1.60968 1.61572 1.61921 1.62979 1.63445 1.64463 1.64727 1.65040 1.66258 1.67294 1.68682 1.69715 1.70214 1.70874 1.71432 1.71841 1.72221 1.72692 1.73007 1.73472 1.74803 1.75353 1.75940 1.76522 1.77732 1.78173 1.78509 1.79449 1.80454 1.81121 1.83608 1.84649 1.85631 1.86337 1.86932 1.87310 1.87762 1.88297 1.88761 1.89866 1.90782 1.91214 1.91915 1.92485 1.92905 1.93978 1.95195 1.95791 1.97203 1.97940 1.98504 1.99424 2.00256 2.02322 2.02504 2.03766 2.05332 2.06510 2.06756 2.07531 2.09002 2.10621 2.11157 2.11830 2.12409 2.14080 2.15182 2.16319 2.16894 2.17985 2.19326 2.19834 2.20403 2.21578 2.22136 2.23825 2.24593 2.24917 2.27410 2.29400 2.30561 2.31945 2.33242 2.34151 2.36316 2.38492 2.39501 2.40421 2.42532 2.43467 2.43790 2.45146 2.45809 2.47193 2.47568 2.48734 2.49268 2.50784 2.51763 2.52315 2.53902 2.54126 2.54727 2.55360 2.56849 2.57069 2.57707 2.58833 2.59222 2.59979 2.61045 2.61341 2.63260 2.64085 2.64320 2.65518 2.66102 2.67198 2.68066 2.68489 2.69462 2.70027 2.71219 2.72261 2.73987 2.74615 2.74973 2.76247 2.76482 2.77523 2.77789 2.78948 2.80026 2.80107 2.80671 2.82275 2.83450 2.84477 2.84909 2.85054 2.85612 2.87392 2.88397 2.89177 2.91704 2.91952 2.92780 2.93469 2.94499 2.95335 2.96365 2.97000 2.97605 2.99801 3.01106 3.01975 3.02902 3.04329 3.05569 3.06790 3.07069 3.07673 3.08239 3.10683 3.10773 3.13393 3.15569 3.16820 3.18173 3.19719 3.22448 3.23292 3.23910 3.26701 3.30097 3.33971 3.35796 3.36824 3.37204 3.39615 3.41717 3.44445 3.45464 3.49108 3.51963 3.55235 3.56434 3.58204 3.60273 3.63584 3.66269 3.69851 3.79940 3.80316 3.80370 3.82306 3.82728 3.83860 3.84273 3.84820 3.85715 3.89514 3.91318 3.94932 3.97251 3.98589 3.98805 4.01814 4.04446 4.06239 4.07830 4.10500 4.13751 4.19547 4.20605 4.27244 4.28609 4.33684 4.45902 4.49536 4.50774 4.74631 4.82568 4.85045 4.96543 5.06625 5.09947 5.11297 5.23255 5.27057 5.41759 5.48300 5.71111 5.74396 5.87509 9.79851 23.54183 23.70548 23.83847 23.87026 23.88940 23.89651 23.91366 23.92149 23.93129 23.95563 23.97429 23.98482 24.01633 24.03946 24.08481 24.09489 24.15796 24.16574 25.85085 26.19580 26.66863 35.57825 35.61252 35.69239 49.91208 49.94525 50.02792 215.79421 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.410062 0.089288 -0.141204 -0.417945 -0.350222 -0.230380 -0.023776 0.064318 0.658474 -0.318266 -0.567761 0.416372 -0.651559 -0.187193 -0.461022 -0.706629 -0.292180 -0.093322 0.006522 0.150624 -0.054279 -0.519690 0.041121 -0.427308 -0.211672 0.189783 0.208534 0.224386 0.174738 0.177567 0.327832 0.201334 0.182609 0.181420 0.208570 0.192921 0.163561 0.160641 0.165225 0.186254 0.158665 0.171070 0.183606 0.177794 0.181117 -0.00000 -1.8139 1.5434 0.3224 2.4034 -146.5128 -141.0906 -155.2521 18.6579 -11.5863 12.5369 1.1057 6.5279 -7.6336 18.6579 -11.5863 12.5369 -52.1682 16.1869 -2.1689 -6.4101 -15.4076 27.6409 -12.3938 0.9434 -4.2862 27.8617 -9279.0441 -4099.3544 -767.9381 299.7267 -24.5715 142.9630 55.0406 -71.3418 39.3128 -2000.4719 -1674.7992 -855.7039 4.6639 -15.4311 -9.7213 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-10-09T00:00:00.000 0 Wavefunction pyribencarb CONF67 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4583006 RMSD=6.941e-09 Dipole=0.7597486,-0.5589793,0.0663726 Quadrupole=0.3300603,6.8350125,-7.1650729,12.7281182,8.8756734,-9.5843489 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.44064011 0.6718356559 0.2787368318 0 1.6509816987 -3.030713169 -0.6879987098 0 0.7434433308 2.9858953918 -0.3467887016 0 -0.6605647941 2.7493589443 1.4260760568 0 -1.3501201364 2.3119029031 -0.7127301391 0 0.5077830271 -2.2159479936 -0.6536739382 0 3.7235068141 -0.133974323 -1.2823229608 0 -2.7377189 0.3260965865 -0.0821196386 0 -1.6600183773 -1.8570120977 0.1509256781 0 -1.603777843 -0.4791904187 -0.1059669152 0 -2.6674039399 1.8191886012 -0.3628662911 0 -3.957595869 -0.2922931249 0.2197809722 0 -2.8974417697 -2.4342512465 0.4557760573 0 -0.4269902174 -2.6839416422 0.092559623 0 -4.0485264371 -1.652129737 0.48666382 0 -0.3384406347 -3.9759672352 0.8545527484 0 3.2278499436 -1.1494327165 -0.5664576243 0 2.6958571605 -2.3214424696 -1.3631905402 0 4.2484383214 0.9239532744 -0.6381732955 0 3.2207957347 -1.1593339345 0.829358065 0 4.2871199391 0.9877342449 0.7565948549 0 3.7622306759 -0.0676700963 1.4973700648 0 -0.4445185953 2.6799072563 0.2235001343 0 4.768697585 2.0431798965 -1.4968927398 0 1.7722185509 3.4558559159 0.5507007149 0 -0.644341685 -0.0286952653 -0.3223826336 0 -3.343778363 2.0652108968 -1.1844716235 0 -3.0199106359 2.3708455101 0.5108787557 0 -2.9814336074 -3.4950108363 0.6569387734 0 -5.008348734 -2.0984307868 0.7151936229 0 -1.0204477829 2.195515451 -1.6609033337 0 -0.6725577059 -4.8092218241 0.2264892332 0 0.6915556505 -4.1779590614 1.1481121995 0 -0.9662814712 -3.9493031696 1.7453674612 0 3.4818586706 -3.068437381 -1.5075339434 0 2.3518347389 -1.980669741 -2.3431374207 0 2.7991622299 -1.9993041559 1.3665565976 0 4.7112306105 1.8549277428 1.2484368517 0 3.7740923801 -0.0367230553 2.5815177894 0 3.9562534289 2.4707845275 -2.0930397328 0 5.2163492793 2.838183561 -0.8978166746 0 5.5211426936 1.6687439924 -2.197635863 0 2.6452028036 3.6223648371 -0.0762630556 0 1.4647890665 4.390063185 1.0249038615 0 1.9896470314 2.704964438 1.3099441771 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4406,.6718,.2787;1.651,-3.0307,-.688;.7434,2.9859,-.3468;-.6606,2.7494,1.4261;-1.3501,2.3119,-.7127;.5078,-2.2159,-.6537;3.7235,-.134,-1.2823;-2.7377,.3261,-.0821;-1.66,-1.857,.1509;-1.6038,-.4792,-.106;-2.6674,1.8192,-.3629;-3.9576,-.2923,.2198;-2.8974,-2.4343,.4558;-.427,-2.6839,.0926;-4.0485,-1.6521,.4867;-.3384,-3.976,.8546;3.2279,-1.1494,-.5665;2.6959,-2.3214,-1.3632;4.2484,.924,-.6382;3.2208,-1.1593,.8294;4.2871,.9877,.7566;3.7622,-.0677,1.4974;-.4445,2.6799,.2235;4.7687,2.0432,-1.4969;1.7722,3.4559,.5507;-.6443,-.0287,-.3224;-3.3438,2.0652,-1.1845;-3.0199,2.3708,.5109;-2.9814,-3.495,.6569;-5.0083,-2.0984,.7152;-1.0204,2.1955,-1.6609;-.6726,-4.8092,.2265;.6916,-4.178,1.1481;-.9663,-3.9493,1.7454;3.4819,-3.0684,-1.5075;2.3518,-1.9807,-2.3431;2.7992,-1.9993,1.3666;4.7112,1.8549,1.2484;3.7741,-.0367,2.5815;3.9563,2.4708,-2.093;5.2163,2.8382,-.8978;5.5211,1.6687,-2.1976;2.6452,3.6224,-.0763;1.4648,4.3901,1.0249;1.9896,2.705,1.3099; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum pyribencarb CONF67 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 703 A 678 A 678 1077 703 95 95 2314.2312803355 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481761095 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.058197 0.000000 6.632424 6.094229 0.000000 5.336816 6.574328 2.273816 0.000000 4.517209 6.127868 2.229616 2.289399 0.000000 6.677756 1.404252 5.216214 5.508600 4.894561 0.000000 9.331014 3.611049 4.414702 5.905008 5.661134 3.882099 0.000000 2.748734 5.558413 4.388971 3.530074 2.503303 4.161964 6.587837 0.000000 4.550221 3.611660 5.429374 4.882988 4.268699 2.339995 5.831415 2.445754 0.000000 4.024223 4.176421 4.192167 3.695989 2.867526 2.788369 5.466530 1.390999 1.402694 0.000000 3.069025 6.501978 3.604905 2.844808 1.449279 5.142831 6.745664 1.520884 3.846201 2.545554 0.000000 1.769870 6.307071 5.759105 4.645127 3.801361 4.939937 7.828200 1.400589 2.780638 2.383590 2.542131 0.000000 4.018330 4.727805 6.578613 5.728430 5.126947 3.588048 7.221442 2.816800 1.399055 2.410681 4.337608 2.401584 0.000000 6.035941 2.246662 5.806031 5.599427 5.143843 1.284400 5.061547 3.798725 1.485792 2.507024 5.050252 4.266303 2.509463 0.000000 2.716989 5.980361 6.720781 5.633283 4.943025 4.730562 8.114100 2.440309 2.420675 2.775571 3.831351 1.388759 1.392000 3.786222 0.000000 6.925754 2.689009 7.147113 6.757249 6.558749 2.467491 5.985530 5.014144 2.594538 3.840719 6.363176 5.202949 3.014033 1.502599 4.393211 0.000000 8.897982 2.457743 4.829231 5.855812 5.741084 2.922982 1.337645 6.164396 4.990648 4.899582 6.603649 7.278976 6.341523 4.018318 7.369357 4.767284 0.000000 8.823731 1.432031 5.745679 6.690187 6.185541 2.302653 2.418185 6.178540 4.634857 4.843693 6.849091 7.133841 5.882717 3.464504 7.025429 4.106434 1.513739 0.000000 9.735632 4.731665 4.076947 5.629524 5.768520 4.883823 1.345248 7.033706 6.577713 6.041564 6.978977 8.339924 7.971064 5.950673 8.760199 6.875821 2.312071 3.669980 0.000000 8.869996 2.875543 4.970264 5.540660 5.943130 3.267454 2.400683 6.208155 4.976884 4.961244 6.705512 7.256215 6.260815 4.021647 7.294061 4.538967 1.395869 2.536400 2.747687 0.000000 9.744612 5.018366 4.215181 5.294442 5.974179 5.151294 2.394384 7.105601 6.620262 6.131766 7.092948 8.360740 7.963567 6.012070 8.747842 6.785554 2.727637 4.239842 1.396761 2.398384 0.000000 9.312613 4.244153 4.673142 5.244221 6.056653 4.453484 2.780753 6.700685 5.866468 5.615522 6.954201 7.828053 7.144009 5.134972 8.033677 5.701185 2.390640 3.794661 2.404217 1.389648 1.392169 0.000000 5.384852 6.150865 1.352816 1.223801 1.353539 5.064159 5.249559 3.300393 4.697483 3.381173 2.454767 4.601706 5.676742 5.365476 5.641336 6.686565 5.364156 6.114985 5.084260 5.342412 5.053320 5.183499 0.000000 10.452943 6.009896 4.291168 6.206394 6.174711 6.083303 2.424554 7.829192 7.697739 6.993245 7.525410 9.195086 9.090104 7.201889 9.763875 8.236643 3.665064 4.833681 1.503575 4.250122 2.534579 3.799246 5.526554 0.000000 7.736282 6.604896 1.443859 2.680271 3.557230 5.934532 4.478212 5.525884 6.337715 5.226199 4.819080 6.854845 7.517187 6.537853 7.744462 7.731701 4.957377 6.155751 3.735722 4.845204 3.529695 4.155907 2.371303 3.894506 0.000000 4.884318 3.796616 3.318780 3.282523 2.475660 2.494237 4.473329 2.136781 2.144379 1.081804 2.740273 3.367652 3.386546 2.696248 3.857275 4.130340 4.038501 4.182929 4.994653 4.188572 5.149431 4.767693 2.770279 5.913809 4.329450 0.000000 2.911924 7.152801 4.272558 3.805608 2.063509 5.783130 7.402196 2.146394 4.472378 3.265693 1.092266 2.811854 4.809864 5.717772 4.136180 7.048795 7.341810 7.466717 7.696926 7.585963 7.947283 7.889032 3.281150 8.118519 5.578364 3.523436 0.000000 2.966556 7.240951 3.908544 2.558783 2.070964 5.902498 7.413729 2.147621 4.455744 3.241703 1.091795 2.838362 4.806973 5.696411 4.152465 6.898581 7.251726 7.628873 7.499514 7.177048 7.440838 7.274405 2.609741 8.049902 4.913587 3.477851 1.752859 0.000000 4.853179 4.845998 7.542170 6.705979 6.185259 3.940601 7.746840 3.899547 2.164539 3.402225 5.420271 3.376596 1.082928 2.738894 2.136327 2.693656 6.749343 6.139203 8.571791 6.629688 8.540305 7.611176 6.689800 9.766017 8.421582 4.293764 5.868403 5.867801 0.000000 2.837560 6.869118 7.749922 6.550545 5.905307 5.684656 9.170303 3.416109 3.404115 3.858412 4.689347 2.147475 2.153137 4.660401 1.082899 5.035137 8.389171 7.982744 9.831303 8.283342 9.794481 9.036529 6.625921 10.846055 8.766599 4.940134 4.869850 4.895923 2.462156 0.000000 5.061808 5.949500 2.337287 3.156850 1.010575 4.776087 5.298580 2.989365 4.484948 3.148357 2.130490 4.284041 5.425696 5.218805 5.346558 6.699243 5.516749 5.856831 5.515796 5.953534 5.955947 6.162038 2.029115 5.793471 3.778708 2.623015 2.375254 2.957233 6.449802 6.323541 0.000000 7.264938 3.065651 7.943397 7.653189 7.214682 2.982107 6.592408 5.543611 3.113893 4.441494 6.947127 5.585174 3.262387 2.143608 4.629480 1.095633 5.407033 4.479101 7.604810 5.370599 7.647491 6.615497 7.492601 8.918112 8.625170 4.812015 7.508932 7.559386 2.691346 5.136760 7.262894 0.000000 7.866394 2.368116 7.318349 7.063514 7.053331 2.670149 5.608347 5.793092 3.451243 4.530139 7.037858 6.129829 4.049784 2.144160 5.411627 1.089895 4.306334 3.710865 6.470838 3.951045 6.306009 5.142519 7.012553 7.894410 7.733037 4.600366 7.791151 7.554329 3.768092 6.082826 7.172357 1.763147 0.000000 6.597410 3.689871 7.442933 6.713232 6.737379 3.306476 6.761491 4.975615 2.720514 3.984410 6.372909 4.964786 2.772690 2.150290 4.044944 1.090159 5.547481 5.071915 7.524839 5.114158 7.276691 6.122696 6.821638 8.905734 7.985173 4.444142 7.100058 6.759115 2.334930 4.563474 7.025981 1.769951 1.776913 0.000000 9.838262 2.006283 6.745457 7.720913 7.275149 3.209508 2.952996 7.227573 5.536871 5.876418 7.938047 8.126259 6.704644 4.241136 7.917667 4.582330 2.152376 1.093908 4.157237 3.028844 4.714579 4.255897 7.173310 5.271119 7.051638 5.260242 8.546814 8.713942 6.829426 8.829782 6.928455 4.826628 4.008651 5.580613 0.000000 8.639020 2.081651 5.589195 6.756826 5.898210 2.512005 2.533199 6.028012 4.725527 4.786047 6.599481 7.016273 5.966117 3.761526 7.005736 4.630768 2.148243 1.093057 3.865339 3.390341 4.707982 4.516446 6.010674 4.769562 6.185957 4.107399 7.081784 7.479087 6.303764 7.971170 5.410939 4.873463 4.446733 5.621502 1.777196 0.000000 8.729988 2.569693 5.658069 5.875632 6.334547 3.062464 3.369040 6.177637 4.624100 4.885177 6.888769 7.062773 5.785326 3.535514 6.912712 3.743514 2.154669 2.750630 3.829462 1.082547 3.392414 2.162365 5.807156 5.331050 5.610615 4.312022 7.795110 7.327483 6.012985 7.835262 6.430509 4.609580 3.039122 4.257295 3.141579 3.736613 0.000000 10.266475 6.081480 4.423479 5.448647 6.387094 6.152969 3.366909 7.719751 7.454921 6.867449 7.552604 8.989841 8.770249 6.952604 9.466419 7.723578 3.810570 5.322067 2.154110 3.388628 1.083422 2.158460 5.320981 2.752376 3.418713 5.890472 8.417032 7.783361 9.388759 10.506361 6.436800 8.627888 7.250074 8.134506 5.774622 5.760031 4.304075 0.000000 9.524503 4.915416 5.186139 5.363160 6.528834 5.087658 3.865395 7.044877 6.225013 6.028253 7.321658 8.088394 7.401100 5.554437 8.257803 5.950881 3.383231 4.684363 3.393275 2.153243 2.154775 1.084654 5.544097 4.684941 4.508861 5.287274 8.322553 7.499494 7.829488 9.212224 6.780018 6.935099 5.357847 6.203110 5.098729 5.482151 2.505662 2.496733 0.000000 9.857137 6.128205 3.692815 5.811780 5.485262 5.994096 2.737919 7.311139 7.436916 6.600360 6.876839 8.695559 8.805054 7.110617 9.366418 8.288143 3.995873 5.008664 2.143524 4.717952 3.229447 4.401413 4.977638 1.094670 3.567876 5.527034 7.367527 7.446962 9.554297 10.446435 5.003006 8.933342 8.085116 8.954454 5.590246 4.738370 5.769693 3.480623 5.307755 0.000000 10.938408 6.870212 4.509139 6.320323 6.590125 6.911906 3.348156 8.381118 8.392208 7.625361 7.967314 9.757570 9.770588 7.957512 10.388341 8.964326 4.468222 5.761180 2.160681 4.790147 2.650416 4.036752 5.773026 1.091474 3.787051 6.549643 8.599735 8.368919 10.475221 11.468061 6.316087 9.717309 8.595687 9.554126 6.186144 5.789278 5.862718 2.414196 4.738245 1.775213 0.000000 11.282151 6.272324 5.290268 7.246553 7.059239 6.527513 2.705381 8.630580 8.337612 7.730019 8.392932 9.976776 9.733845 7.718235 10.479133 8.689841 3.982719 4.959851 2.146256 4.738387 3.273235 4.445444 6.517167 1.094265 4.980116 6.664163 8.931434 8.987691 10.349240 11.556227 6.584677 9.284522 8.288720 9.444385 5.203442 4.835691 5.793723 3.544861 5.366667 1.761558 1.774829 0.000000 8.614668 6.754713 2.023602 3.734603 4.252647 6.244026 4.089915 6.311994 6.972096 5.905715 5.617595 7.681741 8.227185 7.016863 8.540679 8.216033 4.832165 6.081743 3.188657 4.900622 3.214160 4.164184 3.244143 3.003539 1.087617 4.920561 6.286553 5.831342 9.102399 9.588053 4.240752 9.065917 8.133934 8.584364 6.893139 6.051345 5.805910 3.024423 4.661235 2.666904 2.810816 4.072823 0.000000 7.878257 7.618177 2.091308 2.714770 3.906640 6.882795 5.558059 5.949991 7.039475 5.865544 5.060664 7.209365 8.119374 7.381710 8.197222 8.559855 6.027174 7.229304 4.746414 5.823882 4.428700 5.037147 2.685579 4.773168 1.091845 5.078291 5.780017 4.945098 9.059729 9.170495 4.266849 9.478004 8.603725 8.716318 8.130870 7.260633 6.536153 4.125077 5.229949 4.428611 4.492147 5.851867 1.787542 0.000000 7.772141 6.083130 2.092059 2.653126 3.924252 5.501554 4.217309 5.472188 5.956090 5.005632 5.027029 6.748460 7.143163 6.030130 7.491435 7.089585 4.462108 5.736650 3.474090 4.084053 2.921208 3.296162 2.665736 4.004924 1.089754 4.132225 5.922569 5.083877 7.973566 8.508718 4.259829 8.045135 7.006131 7.294271 6.595229 5.952424 4.773747 2.851905 3.509700 3.937344 3.911977 5.084126 1.786882 1.787815 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4189,-1.0457,-.1239;-1.46,3.1313,-.5343;-.9357,-2.9362,-.3104;.6068,-2.8166,1.3559;1.1661,-2.3977,-.8243;-.3746,2.2422,-.5911;-3.7601,.3864,-.9978;2.7261,-.5168,-.2815;1.8172,1.7297,.0484;1.6501,.3622,-.215;2.5355,-1.9981,-.5685;4.0035,.0154,-.0653;3.1096,2.2196,.2658;.6415,2.6373,.088;4.2048,1.3625,.2053;.6958,3.9222,.865;-3.1464,1.3573,-.3122;-2.5966,2.5018,-1.1363;-4.3063,-.6427,-.3254;-3.0367,1.3484,1.0794;-4.2472,-.7221,1.0678;-3.5999,.2864,1.7765;.3086,-2.7172,.1732;-4.9619,-1.7136,-1.1526;-1.9253,-3.3486,.6566;.6493,-.0208,-.3637;3.132,-2.2776,-1.4398;2.9131,-2.5833,.2723;3.279,3.2697,.469;5.2065,1.7412,.366;.7765,-2.2473,-1.7446;1.0382,4.7397,.2209;-.2941,4.1882,1.2354;1.3838,3.8423,1.7068;-3.3392,3.3011,-1.2161;-2.3488,2.1519,-2.1417;-2.5216,2.1514,1.5909;-4.6914,-1.5657,1.5825;-3.5346,.242,2.8583;-4.2257,-2.1863,-1.8105;-5.4169,-2.485,-.5287;-5.7367,-1.2809,-1.7928;-2.851,-3.4486,.0945;-1.6474,-4.3073,1.0992;-2.0358,-2.595,1.436; 0.2772112 0.1345935 0.0985498 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 678 RedAO= T EigKep= 1.19D-06 NBF= 678 NBsUse= 675 1.00D-06 EigRej= 7.55D-07 NBFU= 675 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 700 700 700 700 700 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.45830058169 -1548.45830058 1 1.542805723177e+03 -8.259795321350e+03 2.854346779215e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1414575829 LenY= 1414080917 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.4961 275.76 0.4631 0.000 95 96 0.68798 -1548.29307020 2 Singlet-A 4.7411 261.51 0.0066 0.000 93 96 0.48897 94 96 0.19521 95 98 0.42971 3 Singlet-A 4.8258 256.92 0.0221 0.000 89 96 -0.10412 92 97 -0.13685 93 96 -0.13528 94 96 0.60977 95 97 0.18688 95 98 -0.12883 4 Singlet-A 4.8437 255.97 0.0754 0.000 92 96 0.15746 92 97 -0.32404 94 96 -0.22545 95 97 0.53867 5 Singlet-A 5.0072 247.61 0.0006 0.000 90 97 0.10135 92 96 -0.36341 92 97 0.43116 95 97 0.38413 6 Singlet-A 5.1733 239.66 0.0243 0.000 88 96 -0.16583 88 99 0.11809 89 96 0.37535 90 96 -0.25508 91 96 -0.14588 92 96 -0.22207 92 97 -0.19994 94 97 -0.31577 7 Singlet-A 5.1922 238.79 0.0235 0.000 89 96 0.14410 92 96 -0.10297 92 99 -0.23308 94 96 0.10723 94 97 0.31165 95 98 0.12671 95 99 0.49168 8 Singlet-A 5.2184 237.59 0.0679 0.000 88 99 -0.16020 89 96 0.16653 92 99 0.20742 94 96 0.10358 94 97 0.46307 95 99 -0.36122 9 Singlet-A 5.2474 236.28 0.0096 0.000 91 96 0.64690 93 96 -0.19932 95 98 0.13082 10 Singlet-A 5.3144 233.30 0.0193 0.000 89 96 0.16797 90 96 -0.22701 92 96 0.47907 92 97 0.31099 93 96 -0.20399 95 98 0.13245 PT42546.800S Wed Oct 9 11:08:59 2024 -101.56040 -19.17250 -19.16848 -19.10680 -14.36167 -14.34475 -14.31080 -10.32723 -10.24340 -10.22568 -10.22266 -10.21876 -10.21656 -10.21620 -10.21583 -10.20209 -10.19797 -10.18996 -10.18861 -10.18683 -10.18402 -10.17642 -10.17598 -10.16903 -10.16081 -9.47505 -7.23941 -7.23007 -7.22960 -1.11502 -1.09539 -1.02289 -0.95064 -0.94248 -0.90632 -0.89191 -0.84229 -0.80445 -0.79500 -0.78747 -0.75498 -0.73986 -0.72415 -0.70994 -0.68679 -0.68496 -0.62993 -0.62189 -0.61313 -0.59797 -0.59004 -0.56055 -0.55269 -0.52741 -0.51281 -0.51155 -0.49976 -0.49082 -0.48921 -0.48260 -0.47168 -0.46135 -0.45592 -0.44911 -0.44388 -0.43891 -0.43672 -0.43245 -0.42665 -0.42245 -0.41964 -0.41016 -0.40388 -0.40073 -0.39176 -0.38553 -0.38091 -0.37614 -0.37093 -0.36616 -0.36491 -0.35818 -0.35795 -0.34337 -0.32422 -0.31267 -0.29807 -0.28999 -0.28825 -0.28245 -0.27310 -0.26607 -0.26437 -0.25329 -0.23635 -0.05455 -0.03501 -0.02384 -0.02073 0.00058 0.00358 0.01153 0.01514 0.01885 0.02062 0.02430 0.02945 0.03276 0.03619 0.03660 0.04165 0.04427 0.04950 0.05487 0.05681 0.05832 0.06288 0.06676 0.06943 0.07014 0.07404 0.07879 0.07940 0.08129 0.08906 0.09256 0.09576 0.09930 0.09954 0.10466 0.10672 0.11249 0.11413 0.11677 0.11926 0.12241 0.12425 0.12687 0.12992 0.13283 0.13745 0.14081 0.14320 0.14818 0.15193 0.15328 0.15554 0.15811 0.16065 0.16394 0.16473 0.16881 0.16961 0.17312 0.17700 0.17909 0.18011 0.18296 0.18536 0.18632 0.19329 0.19419 0.19657 0.19904 0.20162 0.20485 0.20534 0.20911 0.21125 0.21361 0.21624 0.22171 0.22282 0.22507 0.22639 0.23070 0.23251 0.23345 0.23673 0.23974 0.24229 0.24348 0.24535 0.24869 0.25240 0.25314 0.25634 0.25880 0.26023 0.26497 0.26601 0.26968 0.27068 0.27588 0.27634 0.27908 0.28153 0.28544 0.28635 0.28995 0.29297 0.29409 0.29831 0.30076 0.30726 0.30889 0.31379 0.31446 0.31751 0.32114 0.32276 0.32497 0.32960 0.33224 0.33644 0.33906 0.34152 0.34688 0.35412 0.35768 0.35901 0.35965 0.36467 0.36886 0.37006 0.37841 0.38700 0.39209 0.39697 0.40138 0.41020 0.41339 0.41629 0.42213 0.42528 0.43220 0.44001 0.44716 0.44800 0.45824 0.46269 0.46892 0.47720 0.47948 0.48289 0.48780 0.49646 0.50268 0.51250 0.51622 0.52740 0.53090 0.53455 0.54125 0.54323 0.55000 0.55740 0.55844 0.56178 0.56513 0.57677 0.57860 0.58383 0.58874 0.59245 0.59632 0.60421 0.60862 0.61652 0.62102 0.62158 0.62487 0.63406 0.63521 0.64344 0.64488 0.65200 0.65576 0.66136 0.66651 0.67150 0.67406 0.67765 0.68108 0.69308 0.69462 0.70138 0.70300 0.70692 0.71157 0.71771 0.71840 0.72347 0.73230 0.73523 0.74066 0.74596 0.74726 0.75314 0.75684 0.75917 0.76764 0.77048 0.77140 0.77796 0.78446 0.78600 0.79624 0.80275 0.80607 0.82314 0.82868 0.84371 0.84615 0.85524 0.86026 0.86399 0.87056 0.87508 0.87708 0.88507 0.89402 0.89909 0.90006 0.90590 0.91067 0.91681 0.91910 0.92564 0.92841 0.93342 0.94289 0.95040 0.95843 0.96020 0.96797 0.97259 0.97610 0.98996 0.99569 1.00698 1.00969 1.01287 1.03213 1.03463 1.04274 1.04880 1.05915 1.06472 1.06888 1.08184 1.08988 1.09131 1.09588 1.10353 1.12329 1.12906 1.14206 1.15596 1.16370 1.17332 1.17762 1.17975 1.19162 1.19417 1.21122 1.22442 1.23374 1.24050 1.25285 1.26582 1.27517 1.28227 1.28796 1.29172 1.30489 1.30672 1.31217 1.32978 1.33997 1.34777 1.35003 1.37053 1.39292 1.40333 1.41197 1.41272 1.43269 1.43995 1.45049 1.45347 1.46292 1.46765 1.47223 1.47841 1.49686 1.49995 1.51494 1.52718 1.53316 1.54001 1.54817 1.55224 1.55748 1.56523 1.56918 1.57766 1.57860 1.58684 1.59673 1.60298 1.60968 1.61572 1.61921 1.62979 1.63445 1.64463 1.64727 1.65040 1.66258 1.67294 1.68682 1.69715 1.70214 1.70874 1.71432 1.71841 1.72221 1.72692 1.73007 1.73472 1.74803 1.75353 1.75940 1.76522 1.77732 1.78173 1.78509 1.79449 1.80454 1.81121 1.83608 1.84649 1.85631 1.86337 1.86932 1.87310 1.87762 1.88297 1.88761 1.89866 1.90782 1.91214 1.91915 1.92485 1.92905 1.93978 1.95195 1.95791 1.97203 1.97940 1.98504 1.99424 2.00256 2.02322 2.02504 2.03766 2.05332 2.06510 2.06756 2.07531 2.09002 2.10621 2.11157 2.11830 2.12409 2.14080 2.15182 2.16319 2.16894 2.17985 2.19326 2.19834 2.20403 2.21578 2.22136 2.23825 2.24593 2.24917 2.27410 2.29400 2.30561 2.31945 2.33242 2.34151 2.36316 2.38492 2.39501 2.40421 2.42532 2.43467 2.43790 2.45146 2.45809 2.47193 2.47568 2.48734 2.49268 2.50784 2.51763 2.52315 2.53902 2.54126 2.54727 2.55360 2.56849 2.57069 2.57707 2.58833 2.59222 2.59979 2.61045 2.61341 2.63260 2.64085 2.64320 2.65518 2.66102 2.67198 2.68066 2.68489 2.69462 2.70027 2.71219 2.72261 2.73987 2.74615 2.74973 2.76247 2.76482 2.77523 2.77789 2.78948 2.80026 2.80107 2.80671 2.82275 2.83450 2.84477 2.84909 2.85054 2.85612 2.87392 2.88397 2.89177 2.91704 2.91952 2.92780 2.93469 2.94499 2.95335 2.96365 2.97000 2.97605 2.99801 3.01106 3.01975 3.02902 3.04329 3.05569 3.06790 3.07069 3.07673 3.08239 3.10683 3.10773 3.13393 3.15569 3.16820 3.18173 3.19719 3.22448 3.23292 3.23910 3.26701 3.30097 3.33971 3.35796 3.36824 3.37204 3.39615 3.41717 3.44445 3.45464 3.49108 3.51963 3.55235 3.56434 3.58204 3.60273 3.63584 3.66269 3.69851 3.79940 3.80316 3.80370 3.82306 3.82728 3.83860 3.84273 3.84820 3.85715 3.89514 3.91318 3.94932 3.97251 3.98589 3.98805 4.01814 4.04446 4.06239 4.07830 4.10500 4.13751 4.19547 4.20605 4.27244 4.28609 4.33684 4.45902 4.49536 4.50774 4.74631 4.82568 4.85045 4.96543 5.06625 5.09947 5.11296 5.23255 5.27057 5.41759 5.48300 5.71111 5.74396 5.87509 9.79851 23.54183 23.70548 23.83847 23.87026 23.88940 23.89651 23.91366 23.92149 23.93129 23.95563 23.97429 23.98482 24.01633 24.03946 24.08481 24.09489 24.15796 24.16574 25.85085 26.19580 26.66863 35.57825 35.61252 35.69239 49.91208 49.94524 50.02792 215.79421 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 0.410062 0.089287 -0.141204 -0.417945 -0.350222 -0.230381 -0.023776 0.064318 0.658474 -0.318266 -0.567761 0.416372 -0.651559 -0.187192 -0.461022 -0.706629 -0.292180 -0.093323 0.006522 0.150624 -0.054279 -0.519689 0.041120 -0.427308 -0.211672 0.189783 0.208534 0.224386 0.174738 0.177567 0.327832 0.201334 0.182609 0.181420 0.208570 0.192921 0.163561 0.160641 0.165225 0.186254 0.158665 0.171070 0.183606 0.177794 0.181117 -0.00000 -1.8139 1.5434 0.3224 2.4034 -146.5128 -141.0906 -155.2521 18.6579 -11.5863 12.5369 1.1057 6.5279 -7.6336 18.6579 -11.5863 12.5369 -52.1683 16.1869 -2.1689 -6.4101 -15.4077 27.6409 -12.3938 0.9434 -4.2862 27.8617 -9279.0438 -4099.3545 -767.9381 299.7266 -24.5715 142.9631 55.0406 -71.3418 39.3127 -2000.4719 -1674.7992 -855.7039 4.6638 -15.4311 -9.7214 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-HAMILTON20 APULGAR 2024-10-09T00:00:00.000 0 Electronic spectrum pyribencarb CONF67 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.4583006 RMSD=9.055e-09 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.44064011 0.6718356559 0.2787368318 0 1.6509816987 -3.030713169 -0.6879987098 0 0.7434433308 2.9858953918 -0.3467887016 0 -0.6605647941 2.7493589443 1.4260760568 0 -1.3501201364 2.3119029031 -0.7127301391 0 0.5077830271 -2.2159479936 -0.6536739382 0 3.7235068141 -0.133974323 -1.2823229608 0 -2.7377189 0.3260965865 -0.0821196386 0 -1.6600183773 -1.8570120977 0.1509256781 0 -1.603777843 -0.4791904187 -0.1059669152 0 -2.6674039399 1.8191886012 -0.3628662911 0 -3.957595869 -0.2922931249 0.2197809722 0 -2.8974417697 -2.4342512465 0.4557760573 0 -0.4269902174 -2.6839416422 0.092559623 0 -4.0485264371 -1.652129737 0.48666382 0 -0.3384406347 -3.9759672352 0.8545527484 0 3.2278499436 -1.1494327165 -0.5664576243 0 2.6958571605 -2.3214424696 -1.3631905402 0 4.2484383214 0.9239532744 -0.6381732955 0 3.2207957347 -1.1593339345 0.829358065 0 4.2871199391 0.9877342449 0.7565948549 0 3.7622306759 -0.0676700963 1.4973700648 0 -0.4445185953 2.6799072563 0.2235001343 0 4.768697585 2.0431798965 -1.4968927398 0 1.7722185509 3.4558559159 0.5507007149 0 -0.644341685 -0.0286952653 -0.3223826336 0 -3.343778363 2.0652108968 -1.1844716235 0 -3.0199106359 2.3708455101 0.5108787557 0 -2.9814336074 -3.4950108363 0.6569387734 0 -5.008348734 -2.0984307868 0.7151936229 0 -1.0204477829 2.195515451 -1.6609033337 0 -0.6725577059 -4.8092218241 0.2264892332 0 0.6915556505 -4.1779590614 1.1481121995 0 -0.9662814712 -3.9493031696 1.7453674612 0 3.4818586706 -3.068437381 -1.5075339434 0 2.3518347389 -1.980669741 -2.3431374207 0 2.7991622299 -1.9993041559 1.3665565976 0 4.7112306105 1.8549277428 1.2484368517 0 3.7740923801 -0.0367230553 2.5815177894 0 3.9562534289 2.4707845275 -2.0930397328 0 5.2163492793 2.838183561 -0.8978166746 0 5.5211426936 1.6687439924 -2.197635863 0 2.6452028036 3.6223648371 -0.0762630556 0 1.4647890665 4.390063185 1.0249038615 0 1.9896470314 2.704964438 1.3099441771 Gaussian 16 9-Oct-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 129 C1[X(C18H20ClN3O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-5.4406,.6718,.2787;1.651,-3.0307,-.688;.7434,2.9859,-.3468;-.6606,2.7494,1.4261;-1.3501,2.3119,-.7127;.5078,-2.2159,-.6537;3.7235,-.134,-1.2823;-2.7377,.3261,-.0821;-1.66,-1.857,.1509;-1.6038,-.4792,-.106;-2.6674,1.8192,-.3629;-3.9576,-.2923,.2198;-2.8974,-2.4343,.4558;-.427,-2.6839,.0926;-4.0485,-1.6521,.4867;-.3384,-3.976,.8546;3.2279,-1.1494,-.5665;2.6959,-2.3214,-1.3632;4.2484,.924,-.6382;3.2208,-1.1593,.8294;4.2871,.9877,.7566;3.7622,-.0677,1.4974;-.4445,2.6799,.2235;4.7687,2.0432,-1.4969;1.7722,3.4559,.5507;-.6443,-.0287,-.3224;-3.3438,2.0652,-1.1845;-3.0199,2.3708,.5109;-2.9814,-3.495,.6569;-5.0083,-2.0984,.7152;-1.0204,2.1955,-1.6609;-.6726,-4.8092,.2265;.6916,-4.178,1.1481;-.9663,-3.9493,1.7454;3.4819,-3.0684,-1.5075;2.3518,-1.9807,-2.3431;2.7992,-1.9993,1.3666;4.7112,1.8549,1.2484;3.7741,-.0367,2.5815;3.9563,2.4708,-2.093;5.2163,2.8382,-.8978;5.5211,1.6687,-2.1976;2.6452,3.6224,-.0763;1.4648,4.3901,1.0249;1.9896,2.705,1.3099; oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point pyribencarb CONF67 octanol Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 35 16 16 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 34.9688527 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14.2400000 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1313 A 1163 A 1163 1687 1313 95 95 2314.2312803355 45 45 45 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 Grimme-D3 -0.0481761095 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 8.058197 0.000000 6.632424 6.094229 0.000000 5.336816 6.574328 2.273816 0.000000 4.517209 6.127868 2.229616 2.289399 0.000000 6.677756 1.404252 5.216214 5.508600 4.894561 0.000000 9.331014 3.611049 4.414702 5.905008 5.661134 3.882099 0.000000 2.748734 5.558413 4.388971 3.530074 2.503303 4.161964 6.587837 0.000000 4.550221 3.611660 5.429374 4.882988 4.268699 2.339995 5.831415 2.445754 0.000000 4.024223 4.176421 4.192167 3.695989 2.867526 2.788369 5.466530 1.390999 1.402694 0.000000 3.069025 6.501978 3.604905 2.844808 1.449279 5.142831 6.745664 1.520884 3.846201 2.545554 0.000000 1.769870 6.307071 5.759105 4.645127 3.801361 4.939937 7.828200 1.400589 2.780638 2.383590 2.542131 0.000000 4.018330 4.727805 6.578613 5.728430 5.126947 3.588048 7.221442 2.816800 1.399055 2.410681 4.337608 2.401584 0.000000 6.035941 2.246662 5.806031 5.599427 5.143843 1.284400 5.061547 3.798725 1.485792 2.507024 5.050252 4.266303 2.509463 0.000000 2.716989 5.980361 6.720781 5.633283 4.943025 4.730562 8.114100 2.440309 2.420675 2.775571 3.831351 1.388759 1.392000 3.786222 0.000000 6.925754 2.689009 7.147113 6.757249 6.558749 2.467491 5.985530 5.014144 2.594538 3.840719 6.363176 5.202949 3.014033 1.502599 4.393211 0.000000 8.897982 2.457743 4.829231 5.855812 5.741084 2.922982 1.337645 6.164396 4.990648 4.899582 6.603649 7.278976 6.341523 4.018318 7.369357 4.767284 0.000000 8.823731 1.432031 5.745679 6.690187 6.185541 2.302653 2.418185 6.178540 4.634857 4.843693 6.849091 7.133841 5.882717 3.464504 7.025429 4.106434 1.513739 0.000000 9.735632 4.731665 4.076947 5.629524 5.768520 4.883823 1.345248 7.033706 6.577713 6.041564 6.978977 8.339924 7.971064 5.950673 8.760199 6.875821 2.312071 3.669980 0.000000 8.869996 2.875543 4.970264 5.540660 5.943130 3.267454 2.400683 6.208155 4.976884 4.961244 6.705512 7.256215 6.260815 4.021647 7.294061 4.538967 1.395869 2.536400 2.747687 0.000000 9.744612 5.018366 4.215181 5.294442 5.974179 5.151294 2.394384 7.105601 6.620262 6.131766 7.092948 8.360740 7.963567 6.012070 8.747842 6.785554 2.727637 4.239842 1.396761 2.398384 0.000000 9.312613 4.244153 4.673142 5.244221 6.056653 4.453484 2.780753 6.700685 5.866468 5.615522 6.954201 7.828053 7.144009 5.134972 8.033677 5.701185 2.390640 3.794661 2.404217 1.389648 1.392169 0.000000 5.384852 6.150865 1.352816 1.223801 1.353539 5.064159 5.249559 3.300393 4.697483 3.381173 2.454767 4.601706 5.676742 5.365476 5.641336 6.686565 5.364156 6.114985 5.084260 5.342412 5.053320 5.183499 0.000000 10.452943 6.009896 4.291168 6.206394 6.174711 6.083303 2.424554 7.829192 7.697739 6.993245 7.525410 9.195086 9.090104 7.201889 9.763875 8.236643 3.665064 4.833681 1.503575 4.250122 2.534579 3.799246 5.526554 0.000000 7.736282 6.604896 1.443859 2.680271 3.557230 5.934532 4.478212 5.525884 6.337715 5.226199 4.819080 6.854845 7.517187 6.537853 7.744462 7.731701 4.957377 6.155751 3.735722 4.845204 3.529695 4.155907 2.371303 3.894506 0.000000 4.884318 3.796616 3.318780 3.282523 2.475660 2.494237 4.473329 2.136781 2.144379 1.081804 2.740273 3.367652 3.386546 2.696248 3.857275 4.130340 4.038501 4.182929 4.994653 4.188572 5.149431 4.767693 2.770279 5.913809 4.329450 0.000000 2.911924 7.152801 4.272558 3.805608 2.063509 5.783130 7.402196 2.146394 4.472378 3.265693 1.092266 2.811854 4.809864 5.717772 4.136180 7.048795 7.341810 7.466717 7.696926 7.585963 7.947283 7.889032 3.281150 8.118519 5.578364 3.523436 0.000000 2.966556 7.240951 3.908544 2.558783 2.070964 5.902498 7.413729 2.147621 4.455744 3.241703 1.091795 2.838362 4.806973 5.696411 4.152465 6.898581 7.251726 7.628873 7.499514 7.177048 7.440838 7.274405 2.609741 8.049902 4.913587 3.477851 1.752859 0.000000 4.853179 4.845998 7.542170 6.705979 6.185259 3.940601 7.746840 3.899547 2.164539 3.402225 5.420271 3.376596 1.082928 2.738894 2.136327 2.693656 6.749343 6.139203 8.571791 6.629688 8.540305 7.611176 6.689800 9.766017 8.421582 4.293764 5.868403 5.867801 0.000000 2.837560 6.869118 7.749922 6.550545 5.905307 5.684656 9.170303 3.416109 3.404115 3.858412 4.689347 2.147475 2.153137 4.660401 1.082899 5.035137 8.389171 7.982744 9.831303 8.283342 9.794481 9.036529 6.625921 10.846055 8.766599 4.940134 4.869850 4.895923 2.462156 0.000000 5.061808 5.949500 2.337287 3.156850 1.010575 4.776087 5.298580 2.989365 4.484948 3.148357 2.130490 4.284041 5.425696 5.218805 5.346558 6.699243 5.516749 5.856831 5.515796 5.953534 5.955947 6.162038 2.029115 5.793471 3.778708 2.623015 2.375254 2.957233 6.449802 6.323541 0.000000 7.264938 3.065651 7.943397 7.653189 7.214682 2.982107 6.592408 5.543611 3.113893 4.441494 6.947127 5.585174 3.262387 2.143608 4.629480 1.095633 5.407033 4.479101 7.604810 5.370599 7.647491 6.615497 7.492601 8.918112 8.625170 4.812015 7.508932 7.559386 2.691346 5.136760 7.262894 0.000000 7.866394 2.368116 7.318349 7.063514 7.053331 2.670149 5.608347 5.793092 3.451243 4.530139 7.037858 6.129829 4.049784 2.144160 5.411627 1.089895 4.306334 3.710865 6.470838 3.951045 6.306009 5.142519 7.012553 7.894410 7.733037 4.600366 7.791151 7.554329 3.768092 6.082826 7.172357 1.763147 0.000000 6.597410 3.689871 7.442933 6.713232 6.737379 3.306476 6.761491 4.975615 2.720514 3.984410 6.372909 4.964786 2.772690 2.150290 4.044944 1.090159 5.547481 5.071915 7.524839 5.114158 7.276691 6.122696 6.821638 8.905734 7.985173 4.444142 7.100058 6.759115 2.334930 4.563474 7.025981 1.769951 1.776913 0.000000 9.838262 2.006283 6.745457 7.720913 7.275149 3.209508 2.952996 7.227573 5.536871 5.876418 7.938047 8.126259 6.704644 4.241136 7.917667 4.582330 2.152376 1.093908 4.157237 3.028844 4.714579 4.255897 7.173310 5.271119 7.051638 5.260242 8.546814 8.713942 6.829426 8.829782 6.928455 4.826628 4.008651 5.580613 0.000000 8.639020 2.081651 5.589195 6.756826 5.898210 2.512005 2.533199 6.028012 4.725527 4.786047 6.599481 7.016273 5.966117 3.761526 7.005736 4.630768 2.148243 1.093057 3.865339 3.390341 4.707982 4.516446 6.010674 4.769562 6.185957 4.107399 7.081784 7.479087 6.303764 7.971170 5.410939 4.873463 4.446733 5.621502 1.777196 0.000000 8.729988 2.569693 5.658069 5.875632 6.334547 3.062464 3.369040 6.177637 4.624100 4.885177 6.888769 7.062773 5.785326 3.535514 6.912712 3.743514 2.154669 2.750630 3.829462 1.082547 3.392414 2.162365 5.807156 5.331050 5.610615 4.312022 7.795110 7.327483 6.012985 7.835262 6.430509 4.609580 3.039122 4.257295 3.141579 3.736613 0.000000 10.266475 6.081480 4.423479 5.448647 6.387094 6.152969 3.366909 7.719751 7.454921 6.867449 7.552604 8.989841 8.770249 6.952604 9.466419 7.723578 3.810570 5.322067 2.154110 3.388628 1.083422 2.158460 5.320981 2.752376 3.418713 5.890472 8.417032 7.783361 9.388759 10.506361 6.436800 8.627888 7.250074 8.134506 5.774622 5.760031 4.304075 0.000000 9.524503 4.915416 5.186139 5.363160 6.528834 5.087658 3.865395 7.044877 6.225013 6.028253 7.321658 8.088394 7.401100 5.554437 8.257803 5.950881 3.383231 4.684363 3.393275 2.153243 2.154775 1.084654 5.544097 4.684941 4.508861 5.287274 8.322553 7.499494 7.829488 9.212224 6.780018 6.935099 5.357847 6.203110 5.098729 5.482151 2.505662 2.496733 0.000000 9.857137 6.128205 3.692815 5.811780 5.485262 5.994096 2.737919 7.311139 7.436916 6.600360 6.876839 8.695559 8.805054 7.110617 9.366418 8.288143 3.995873 5.008664 2.143524 4.717952 3.229447 4.401413 4.977638 1.094670 3.567876 5.527034 7.367527 7.446962 9.554297 10.446435 5.003006 8.933342 8.085116 8.954454 5.590246 4.738370 5.769693 3.480623 5.307755 0.000000 10.938408 6.870212 4.509139 6.320323 6.590125 6.911906 3.348156 8.381118 8.392208 7.625361 7.967314 9.757570 9.770588 7.957512 10.388341 8.964326 4.468222 5.761180 2.160681 4.790147 2.650416 4.036752 5.773026 1.091474 3.787051 6.549643 8.599735 8.368919 10.475221 11.468061 6.316087 9.717309 8.595687 9.554126 6.186144 5.789278 5.862718 2.414196 4.738245 1.775213 0.000000 11.282151 6.272324 5.290268 7.246553 7.059239 6.527513 2.705381 8.630580 8.337612 7.730019 8.392932 9.976776 9.733845 7.718235 10.479133 8.689841 3.982719 4.959851 2.146256 4.738387 3.273235 4.445444 6.517167 1.094265 4.980116 6.664163 8.931434 8.987691 10.349240 11.556227 6.584677 9.284522 8.288720 9.444385 5.203442 4.835691 5.793723 3.544861 5.366667 1.761558 1.774829 0.000000 8.614668 6.754713 2.023602 3.734603 4.252647 6.244026 4.089915 6.311994 6.972096 5.905715 5.617595 7.681741 8.227185 7.016863 8.540679 8.216033 4.832165 6.081743 3.188657 4.900622 3.214160 4.164184 3.244143 3.003539 1.087617 4.920561 6.286553 5.831342 9.102399 9.588053 4.240752 9.065917 8.133934 8.584364 6.893139 6.051345 5.805910 3.024423 4.661235 2.666904 2.810816 4.072823 0.000000 7.878257 7.618177 2.091308 2.714770 3.906640 6.882795 5.558059 5.949991 7.039475 5.865544 5.060664 7.209365 8.119374 7.381710 8.197222 8.559855 6.027174 7.229304 4.746414 5.823882 4.428700 5.037147 2.685579 4.773168 1.091845 5.078291 5.780017 4.945098 9.059729 9.170495 4.266849 9.478004 8.603725 8.716318 8.130870 7.260633 6.536153 4.125077 5.229949 4.428611 4.492147 5.851867 1.787542 0.000000 7.772141 6.083130 2.092059 2.653126 3.924252 5.501554 4.217309 5.472188 5.956090 5.005632 5.027029 6.748460 7.143163 6.030130 7.491435 7.089585 4.462108 5.736650 3.474090 4.084053 2.921208 3.296162 2.665736 4.004924 1.089754 4.132225 5.922569 5.083877 7.973566 8.508718 4.259829 8.045135 7.006131 7.294271 6.595229 5.952424 4.773747 2.851905 3.509700 3.937344 3.911977 5.084126 1.786882 1.787815 0.000000 C18H20ClN3O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 341.6638999999997 AuxInfo=1/0/N:8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;25;1;5;6;7;2;3;4;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45/rA:45nCl0O0O0O0N0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:5.4189,-1.0457,-.1239;-1.46,3.1313,-.5343;-.9357,-2.9362,-.3104;.6068,-2.8166,1.3559;1.1661,-2.3977,-.8243;-.3746,2.2422,-.5911;-3.7601,.3864,-.9978;2.7261,-.5168,-.2815;1.8172,1.7297,.0484;1.6501,.3622,-.215;2.5355,-1.9981,-.5685;4.0035,.0154,-.0653;3.1096,2.2196,.2658;.6415,2.6373,.088;4.2048,1.3625,.2053;.6958,3.9222,.865;-3.1464,1.3573,-.3122;-2.5966,2.5018,-1.1363;-4.3063,-.6427,-.3254;-3.0367,1.3484,1.0794;-4.2472,-.7221,1.0678;-3.5999,.2864,1.7765;.3086,-2.7172,.1732;-4.9619,-1.7136,-1.1526;-1.9253,-3.3486,.6566;.6493,-.0208,-.3637;3.132,-2.2776,-1.4398;2.9131,-2.5833,.2723;3.279,3.2697,.469;5.2065,1.7412,.366;.7765,-2.2473,-1.7446;1.0382,4.7397,.2209;-.2941,4.1882,1.2354;1.3838,3.8423,1.7068;-3.3392,3.3011,-1.2161;-2.3488,2.1519,-2.1417;-2.5216,2.1514,1.5909;-4.6914,-1.5657,1.5825;-3.5346,.242,2.8583;-4.2257,-2.1863,-1.8105;-5.4169,-2.485,-.5287;-5.7367,-1.2809,-1.7928;-2.851,-3.4486,.0945;-1.6474,-4.3073,1.0992;-2.0358,-2.595,1.436; 0.2772112 0.1345935 0.0985498 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 1163 RedAO= T EigKep= 1.30D-06 NBF= 1163 NBsUse= 1158 1.00D-06 EigRej= 8.60D-07 NBFU= 1158 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1300 1300 1300 1300 1300 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 1 1 -1548.46400183219 -1548.53697533483 -0.072973502631 -1548.53698255387 -0.000007219041 -1548.53734586446 -0.000363310598 -1548.53738352984 -0.000037665378 -1548.53738951445 -0.000005984603 -1548.53738994041 -0.000000425966 -1548.53738997952 -0.000000039108 -1548.53738998483 -0.000000005307 -1548.53738998536 -0.000000000533 -1548.53738998539 -0.000000000030 -1548.53738999 11 1.542446836547e+03 -8.259883282224e+03 2.854714537315e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 1415577600 LenX= 1412107189 LenY= 1410381907 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. PT38185.400S Wed Oct 9 13:44:14 2024 -101.55828 -19.17196 -19.16795 -19.10486 -14.36055 -14.34313 -14.30953 -10.32343 -10.24135 -10.22342 -10.22052 -10.21668 -10.21480 -10.21407 -10.21388 -10.20046 -10.19640 -10.18813 -10.18691 -10.18509 -10.18234 -10.17458 -10.17420 -10.16749 -10.15949 -9.47303 -7.23668 -7.22844 -7.22795 -1.11109 -1.09146 -1.01912 -0.94786 -0.93991 -0.90343 -0.88871 -0.83967 -0.80245 -0.79306 -0.78531 -0.75285 -0.73780 -0.72247 -0.70850 -0.68490 -0.68320 -0.62793 -0.61978 -0.61158 -0.59594 -0.58812 -0.55873 -0.55095 -0.52560 -0.51130 -0.50969 -0.49812 -0.48948 -0.48770 -0.48084 -0.46992 -0.46002 -0.45434 -0.44781 -0.44272 -0.43764 -0.43565 -0.43096 -0.42542 -0.42109 -0.41847 -0.40909 -0.40244 -0.39957 -0.39061 -0.38470 -0.38023 -0.37533 -0.36961 -0.36521 -0.36316 -0.35715 -0.35672 -0.34277 -0.32308 -0.31206 -0.29685 -0.28939 -0.28737 -0.28169 -0.27252 -0.26549 -0.26381 -0.25265 -0.23548 -0.05457 -0.03500 -0.02407 -0.02050 -0.00035 0.00192 0.01007 0.01368 0.01799 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0.36596 0.36803 0.37178 0.37515 0.37796 0.38028 0.38609 0.38684 0.39419 0.39444 0.39822 0.40075 0.40197 0.40608 0.41100 0.41246 0.41918 0.42315 0.42683 0.43090 0.43500 0.43514 0.44240 0.44548 0.44830 0.45229 0.45539 0.45633 0.46402 0.46446 0.46642 0.46890 0.47577 0.47803 0.48498 0.48818 0.49070 0.49411 0.49585 0.50092 0.50366 0.50581 0.51252 0.51681 0.51952 0.52504 0.52845 0.53044 0.53736 0.54030 0.54392 0.54518 0.54695 0.55167 0.55631 0.56001 0.56611 0.57195 0.57310 0.57558 0.58082 0.58241 0.58422 0.58741 0.59109 0.59485 0.59828 0.59960 0.60638 0.60856 0.60985 0.61210 0.61664 0.61936 0.62375 0.62571 0.62808 0.63518 0.63652 0.64175 0.64543 0.64761 0.65063 0.65184 0.65699 0.65921 0.66230 0.66777 0.66868 0.67070 0.67289 0.67499 0.67795 0.68136 0.68382 0.68781 0.69076 0.69491 0.70078 0.70649 0.70939 0.71190 0.71231 0.71879 0.71976 0.72408 0.72948 0.73101 0.73663 0.74105 0.74319 0.74436 0.74886 0.75261 0.75562 0.75882 0.76216 0.76515 0.77270 0.77654 0.78286 0.78664 0.78930 0.79255 0.79922 0.80634 0.80961 0.81133 0.81520 0.82207 0.82643 0.83326 0.83645 0.84708 0.84948 0.85867 0.86030 0.86303 0.87003 0.87569 0.88197 0.88636 0.89209 0.89492 0.89933 0.89994 0.90184 0.90620 0.91058 0.91743 0.92187 0.92759 0.93406 0.93800 0.94374 0.94784 0.95832 0.95975 0.96186 0.96333 0.97020 0.97442 0.97794 0.98018 0.99171 0.99521 1.00591 1.00952 1.01117 1.01428 1.02036 1.03058 1.03417 1.03942 1.04882 1.05424 1.06273 1.06602 1.06680 1.07167 1.07960 1.08260 1.08905 1.09293 1.09879 1.10395 1.10679 1.11163 1.11457 1.11656 1.12344 1.12704 1.13111 1.13251 1.13609 1.13952 1.14537 1.15334 1.15670 1.16136 1.16723 1.16876 1.17131 1.17577 1.18403 1.18542 1.19019 1.19357 1.19685 1.19844 1.20134 1.20899 1.21314 1.21883 1.22262 1.22610 1.23368 1.23818 1.24049 1.24240 1.25073 1.25130 1.25618 1.26466 1.26663 1.27170 1.27587 1.28037 1.28448 1.28858 1.29006 1.29518 1.29556 1.30086 1.30501 1.30955 1.31107 1.31149 1.31557 1.31630 1.32639 1.32941 1.33101 1.33325 1.34038 1.34282 1.35117 1.35308 1.35541 1.35877 1.36097 1.36924 1.37253 1.37773 1.37889 1.38158 1.38425 1.39051 1.39727 1.40076 1.40544 1.41571 1.41849 1.42222 1.42842 1.43254 1.43795 1.44183 1.44233 1.44755 1.44847 1.45750 1.46062 1.46609 1.46849 1.47663 1.47987 1.48576 1.49183 1.49510 1.50236 1.50861 1.51108 1.51540 1.51767 1.52999 1.53417 1.53819 1.54150 1.55019 1.55404 1.55673 1.56157 1.56661 1.57507 1.57652 1.58432 1.59278 1.59544 1.60310 1.61300 1.61939 1.62013 1.62614 1.63345 1.63581 1.64620 1.65528 1.66382 1.66474 1.67008 1.67812 1.68392 1.69163 1.69583 1.70442 1.71146 1.71651 1.72875 1.73236 1.74269 1.74910 1.76322 1.76884 1.77528 1.78075 1.79014 1.80483 1.80952 1.81700 1.82544 1.82922 1.84108 1.85031 1.85730 1.86559 1.87624 1.88644 1.89481 1.89906 1.91668 1.92434 1.93404 1.93529 1.94305 1.94735 1.96010 1.97209 1.97885 1.98662 1.98897 1.99158 1.99795 2.00177 2.01240 2.01355 2.01959 2.02895 2.03511 2.04184 2.04551 2.05385 2.05898 2.07619 2.08383 2.09326 2.10146 2.10667 2.11473 2.12014 2.12407 2.13155 2.14236 2.14800 2.15082 2.16077 2.16776 2.17501 2.17970 2.18676 2.19862 2.20949 2.21084 2.22357 2.22933 2.23562 2.24989 2.25471 2.25836 2.26137 2.27516 2.28028 2.28087 2.30135 2.31153 2.31619 2.31756 2.33348 2.33987 2.35202 2.36503 2.38301 2.39395 2.39973 2.40773 2.41502 2.42885 2.44249 2.45455 2.46859 2.48223 2.49225 2.50743 2.51419 2.52414 2.53304 2.54052 2.54966 2.57476 2.59054 2.59268 2.60013 2.60549 2.61623 2.62560 2.63191 2.64678 2.66748 2.67884 2.70236 2.70504 2.71294 2.72101 2.74459 2.75815 2.76103 2.77216 2.78234 2.78963 2.79766 2.80477 2.80575 2.80927 2.81640 2.81716 2.82316 2.83141 2.83356 2.84285 2.84877 2.85821 2.86030 2.86416 2.87518 2.87906 2.88509 2.89022 2.89765 2.90411 2.90836 2.91112 2.91723 2.92949 2.93471 2.93676 2.94068 2.94582 2.94927 2.95475 2.96113 2.96761 2.97089 2.97330 2.97622 2.99276 2.99566 3.00360 3.01571 3.01826 3.02201 3.02533 3.03533 3.04117 3.05005 3.05569 3.06395 3.07346 3.07951 3.08621 3.09149 3.10241 3.11085 3.11847 3.12902 3.13661 3.14631 3.15339 3.17114 3.17365 3.18005 3.19066 3.19456 3.20410 3.21218 3.21908 3.22336 3.22715 3.23521 3.24119 3.24551 3.25371 3.25979 3.26203 3.26982 3.27888 3.28146 3.28752 3.29523 3.29796 3.30482 3.31566 3.32272 3.32446 3.33812 3.34036 3.34942 3.36909 3.37375 3.38580 3.38859 3.39349 3.39482 3.40399 3.40978 3.42062 3.42653 3.43772 3.44050 3.44844 3.45415 3.46012 3.46395 3.47525 3.48199 3.48452 3.49545 3.49645 3.50461 3.51665 3.52028 3.53327 3.54293 3.54930 3.55917 3.56401 3.57091 3.57723 3.58272 3.59538 3.60036 3.60478 3.61254 3.61901 3.62091 3.63801 3.64161 3.64736 3.66120 3.66244 3.67088 3.67874 3.69171 3.70196 3.71277 3.71313 3.72232 3.73533 3.74303 3.75314 3.76498 3.76945 3.78328 3.79324 3.79927 3.81085 3.82001 3.82975 3.83683 3.85719 3.87229 3.87323 3.89031 3.89285 3.91688 3.92931 3.93661 3.94765 3.95467 3.96007 3.97270 3.98902 4.00205 4.00810 4.01237 4.02521 4.02818 4.05676 4.06282 4.08505 4.08900 4.10305 4.12057 4.13938 4.14253 4.15174 4.15586 4.16225 4.17452 4.17515 4.19348 4.20385 4.21754 4.22943 4.23069 4.23858 4.24046 4.25538 4.26672 4.27550 4.28786 4.29400 4.29720 4.30747 4.30915 4.31861 4.32228 4.32943 4.33210 4.33772 4.34511 4.35547 4.36107 4.36632 4.37362 4.37739 4.38077 4.38765 4.39482 4.40332 4.40609 4.41424 4.41626 4.42473 4.42622 4.42681 4.43570 4.44365 4.44876 4.45373 4.45694 4.46723 4.47176 4.48609 4.49652 4.50757 4.51719 4.52362 4.53793 4.54190 4.54820 4.55462 4.56411 4.56729 4.58337 4.59762 4.60003 4.60750 4.63620 4.63924 4.64722 4.65480 4.67010 4.67928 4.69988 4.70080 4.71517 4.72418 4.73660 4.75043 4.76188 4.77180 4.77534 4.80364 4.81875 4.82155 4.83096 4.85729 4.86476 4.88598 4.89622 4.95326 4.96145 4.99857 5.00717 5.01479 5.02978 5.05757 5.10158 5.11440 5.12972 5.15223 5.17360 5.18169 5.20219 5.20871 5.21518 5.23758 5.25641 5.25761 5.26844 5.29052 5.29827 5.34952 5.36076 5.38062 5.40104 5.40612 5.44206 5.44628 5.47182 5.48159 5.48989 5.52946 5.53459 5.59684 5.60773 5.61845 5.67041 5.67444 5.68904 5.71319 5.72303 5.74970 5.77922 5.78662 5.81349 5.81649 5.82183 5.82857 5.83188 5.83564 5.85601 5.86580 5.87532 5.88425 5.89645 5.91723 5.93719 5.94637 5.95651 5.99288 6.00593 6.01998 6.04096 6.10138 6.12989 6.16376 6.16785 6.18975 6.30398 6.32519 6.33879 6.42381 6.50794 6.56658 6.74324 6.84319 6.97296 7.01671 7.10298 7.11210 7.11526 7.15029 7.16081 7.16145 7.17233 7.17942 7.18796 7.20470 7.22442 7.24578 7.25950 7.28448 7.29150 7.31187 7.31810 7.32619 7.33543 7.34366 7.35022 7.36439 7.36897 7.37563 7.39044 7.41085 7.42206 7.43008 7.43440 7.43751 7.44691 7.45457 7.47141 7.48226 7.49805 7.51507 7.52275 7.57255 7.58254 7.58778 7.60312 7.62077 7.62884 7.64326 7.65806 7.68455 7.70060 7.73599 7.78478 7.78907 7.80104 7.82492 7.85619 7.87219 7.88099 7.90131 7.92107 7.93713 7.94941 7.96844 7.97103 7.97633 8.00890 8.01238 8.05324 8.07050 8.08782 8.08943 8.12986 8.16708 8.18855 8.20233 8.22557 8.23438 8.23778 8.27020 8.27596 8.30888 8.34596 8.36175 8.37524 8.39289 8.45886 8.47889 8.50343 8.57420 8.66963 8.67313 8.78021 8.84316 9.36986 10.06130 10.33683 10.38956 10.41033 10.48837 10.52079 10.65281 10.66133 10.73436 10.82528 11.08556 11.19617 11.20277 11.24657 11.36023 11.53189 14.39690 14.43219 14.45034 14.45120 14.47742 14.49888 14.54083 14.54694 14.68567 14.79767 14.88214 14.98863 15.09771 15.14914 15.19792 24.05591 24.18428 24.31462 24.42113 24.42632 24.45849 24.47567 24.93904 24.94909 24.96353 25.09995 25.19766 25.20634 25.35363 25.40290 25.41447 25.70419 25.77399 26.10602 27.02447 28.34317 36.16877 36.27428 36.32707 50.22318 50.26681 50.48320 216.07645 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl O O O N N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.354531 -0.428629 -0.600881 -0.791581 -0.911428 -0.538124 -1.081325 0.316222 0.400368 -0.442355 -0.105823 0.421871 -0.376636 0.264018 -0.376167 -0.211583 0.444286 0.342386 0.487706 0.008225 -0.210569 -0.433518 1.117310 -0.335778 -0.108603 0.202918 0.189806 0.199471 0.162820 0.160334 0.270149 0.183713 0.172828 0.177510 0.164688 0.156622 0.151533 0.137200 0.154601 0.176750 0.140322 0.161053 0.188835 0.161022 0.192965 -0.00000 -1.8305 1.6090 0.1950 2.4449 -146.7208 -140.8703 -154.8007 18.2110 -11.3646 12.7121 0.7432 6.5936 -7.3368 18.2110 -11.3646 12.7121 -53.5895 17.2509 -2.4371 -6.6466 -14.3734 26.9369 -11.2635 0.7798 -5.5238 26.8986 -9275.8664 -4091.7137 -767.6968 293.6694 -25.0780 134.1043 57.6806 -70.0810 39.1770 -2003.4861 -1671.2416 -854.2651 5.0158 -14.9932 -10.2948 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-HAMILTON20 APULGAR 2024-10-09T00:00:00.000 0 Single Point pyribencarb CONF67 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1548.53739 RMSD=6.556e-09 Dipole=0.7642674,-0.5838976,0.0155714 Quadrupole=0.0855149,6.8402741,-6.925789,12.369246,8.7513514,-9.7009768 PG=C01 [X(C18H20Cl1N3O3)] 0 -5.44064011 0.6718356559 0.2787368318 0 1.6509816987 -3.030713169 -0.6879987098 0 0.7434433308 2.9858953918 -0.3467887016 0 -0.6605647941 2.7493589443 1.4260760568 0 -1.3501201364 2.3119029031 -0.7127301391 0 0.5077830271 -2.2159479936 -0.6536739382 0 3.7235068141 -0.133974323 -1.2823229608 0 -2.7377189 0.3260965865 -0.0821196386 0 -1.6600183773 -1.8570120977 0.1509256781 0 -1.603777843 -0.4791904187 -0.1059669152 0 -2.6674039399 1.8191886012 -0.3628662911 0 -3.957595869 -0.2922931249 0.2197809722 0 -2.8974417697 -2.4342512465 0.4557760573 0 -0.4269902174 -2.6839416422 0.092559623 0 -4.0485264371 -1.652129737 0.48666382 0 -0.3384406347 -3.9759672352 0.8545527484 0 3.2278499436 -1.1494327165 -0.5664576243 0 2.6958571605 -2.3214424696 -1.3631905402 0 4.2484383214 0.9239532744 -0.6381732955 0 3.2207957347 -1.1593339345 0.829358065 0 4.2871199391 0.9877342449 0.7565948549 0 3.7622306759 -0.0676700963 1.4973700648 0 -0.4445185953 2.6799072563 0.2235001343 0 4.768697585 2.0431798965 -1.4968927398 0 1.7722185509 3.4558559159 0.5507007149 0 -0.644341685 -0.0286952653 -0.3223826336 0 -3.343778363 2.0652108968 -1.1844716235 0 -3.0199106359 2.3708455101 0.5108787557 0 -2.9814336074 -3.4950108363 0.6569387734 0 -5.008348734 -2.0984307868 0.7151936229 0 -1.0204477829 2.195515451 -1.6609033337 0 -0.6725577059 -4.8092218241 0.2264892332 0 0.6915556505 -4.1779590614 1.1481121995 0 -0.9662814712 -3.9493031696 1.7453674612 0 3.4818586706 -3.068437381 -1.5075339434 0 2.3518347389 -1.980669741 -2.3431374207 0 2.7991622299 -1.9993041559 1.3665565976 0 4.7112306105 1.8549277428 1.2484368517 0 3.7740923801 -0.0367230553 2.5815177894 0 3.9562534289 2.4707845275 -2.0930397328 0 5.2163492793 2.838183561 -0.8978166746 0 5.5211426936 1.6687439924 -2.197635863 0 2.6452028036 3.6223648371 -0.0762630556 0 1.4647890665 4.390063185 1.0249038615 0 1.9896470314 2.704964438 1.3099441771