Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Carbaryl CONF1 octanol EM64L-G16RevC.01 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 26 26 53 53 396 (5D, 7F) 6-311+G(d,p) 72 72 C1[X(C12H11NO2)] C1[X(C12H11NO2)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 190.13389999999993 0 1 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3295,-.032,-.9104;-2.1432,-.2222,1.1925;-3.3446,.7631,-.4627;.9617,.1153,-.2244;2.1788,-.5568,.0661;-.1669,-.6745,-.5492;2.2201,-1.9699,.0353;.9267,1.5292,-.185;3.3236,.2109,.3834;-.11,-2.0375,-.5723;1.1013,-2.6911,-.2746;2.053,2.2393,.1295;3.2637,1.5762,.4146;-2.2767,.1466,.0473;-4.4785,1.1173,.3564;3.1529,-2.4727,.2598;.0081,2.0561,-.4076;4.2516,-.3032,.6032;-.9905,-2.6132,-.8286;1.1363,-3.7723,-.2961;2.0165,3.3206,.1583;4.146,2.1536,.6588;-3.3174,1.0801,-1.419;-5.2866,1.4359,-.297;-4.2532,1.9339,1.045;-4.8308,.2635,.9338; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6460939/Gau-1261049.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6460939/" 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 Carbaryl CONF1 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 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 (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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 14 14 14 15 23 5 6 8 7 9 10 11 16 12 17 13 18 11 19 20 13 21 22 24 25 26 1.3765 1.3588 1.2105 1.3344 1.443 1.0078 1.4203 1.4153 1.415 1.414 1.4145 1.3643 1.3667 1.0832 1.3681 1.0821 1.367 1.0834 1.4083 1.0828 1.0819 1.4096 1.0823 1.0823 1.0869 1.0917 1.0892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 23 23 6 8 8 7 9 9 4 10 10 11 16 16 12 17 17 13 18 18 11 19 19 10 20 20 13 21 21 12 22 22 2 3 3 24 25 26 25 26 26 117.7212 121.6866 119.1054 118.8584 117.7894 119.2349 122.9749 119.5676 118.8533 121.579 118.2451 119.8096 121.874 120.5591 118.9773 120.4635 120.3123 120.1252 119.562 120.7817 118.7661 120.4521 119.736 120.0854 120.1755 120.47 120.356 119.1739 120.6252 119.7986 119.5761 120.1921 120.1502 119.6577 123.3594 110.4368 126.2021 108.3509 112.3013 111.2626 108.2674 107.9414 108.5825 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 6 6 15 15 23 23 14 14 14 23 23 23 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 8 8 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 4 10 2 3 1 2 1 2 24 25 26 24 25 26 7 9 7 9 1 10 1 10 12 17 12 17 11 16 11 16 13 18 13 18 11 19 11 19 10 20 10 20 13 21 13 21 12 22 12 22 7 20 7 20 9 22 9 22 -97.4199 85.5938 0.4607 -179.0808 -177.7244 2.7501 -4.5931 175.8815 -169.7497 70.7127 -51.2384 17.1025 -102.4351 135.6137 -0.6254 179.5122 179.6869 -0.1754 -176.1742 0.7465 3.5009 -179.5784 -0.0029 179.7627 -179.6735 0.092 0.1745 -179.9145 -179.9671 -0.0561 0.1691 -179.9017 -179.6903 0.2388 176.4772 -2.8889 -0.3964 -179.7625 0.1931 -179.9314 -179.7166 0.159 0.1917 -179.9312 -179.5752 0.302 0.0162 179.9888 -179.9117 0.0608 -0.0872 -179.9643 179.2783 -0.5987 -0.2005 179.8268 179.922 -0.0507 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 411 A 396 A 628 411 938.4629217194 26 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= 396 RedAO= T EigKep= 1.51D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 8.70D-07 NBFU= 393 Berny optimization. local minimum Step number 17 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00020 0.00388 0.00587 0.01722 0.01883 0.01887 0.01942 0.02099 0.02104 0.02122 0.02147 0.02211 0.02237 0.02247 0.02270 0.02301 0.02333 0.02374 0.02401 0.02504 0.07472 0.07703 0.07942 0.14211 0.15786 0.15985 0.15995 0.16000 0.16001 0.16003 0.16027 0.16076 0.16111 0.16911 0.21285 0.21969 0.22017 0.22106 0.22637 0.24042 0.24541 0.25052 0.26627 0.27931 0.28235 0.34733 0.35114 0.35346 0.35600 0.35622 0.35677 0.35716 0.35748 0.35779 0.35846 0.37988 0.39324 0.40959 0.41618 0.42239 0.42874 0.43659 0.45301 0.46444 0.48410 0.49587 0.50202 0.51084 0.53605 0.55655 0.60977 0.96832 -1.56818188e-08 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 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 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 2.64406 2.60356 2.30542 2.53316 2.75257 1.90752 2.70636 2.68220 2.68156 2.68412 2.68430 2.58749 2.59740 2.05006 2.59900 2.04731 2.59821 2.05059 2.67257 2.04759 2.04856 2.67507 2.04935 2.04934 2.05840 2.06537 2.06501 2.05169 2.12095 2.06736 2.09488 2.05178 2.08425 2.14715 2.08395 2.06925 2.12999 2.06896 2.07785 2.13491 2.10689 2.07339 2.10291 2.10024 2.08369 2.09925 2.10908 2.07101 2.10310 2.08695 2.08437 2.11187 2.10190 2.10083 2.08046 2.10360 2.09274 2.08685 2.09996 2.09614 2.08709 2.15462 1.92886 2.19970 1.88914 1.93779 1.93690 1.90109 1.90060 1.89770 -1.53739 1.66101 -0.05304 3.09101 3.13432 -0.00475 -0.00928 3.13484 -3.12477 1.07263 -1.04012 0.01886 -2.06692 2.10351 0.00193 -3.14003 -3.14068 0.00055 -3.08528 -0.00246 0.05737 3.14020 -0.00085 3.14037 3.13967 -0.00230 -0.00036 3.14142 -3.14158 0.00021 0.00023 3.14080 3.14145 -0.00117 3.08387 -0.05968 0.00133 3.14096 -0.00082 -3.14090 3.14058 0.00050 0.00036 -3.14065 -3.14085 0.00131 -0.00073 3.14091 -3.14127 0.00037 0.00036 3.14046 -3.13924 0.00086 0.00043 -3.14121 3.14145 -0.00018 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00010 -0.00009 0.00004 0.00002 -0.00003 0.00000 -0.00001 0.00004 0.00001 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00005 -0.00004 -0.00002 0.00005 0.00001 0.00000 -0.00002 0.00001 -0.00000 -0.00000 0.00003 0.00001 -0.00004 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00000 0.00000 0.00002 -0.00004 0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00007 0.00005 0.00003 0.00006 -0.00003 -0.00006 0.00004 -0.00002 0.00001 0.00025 0.00023 -0.00008 -0.00002 0.00040 0.00045 -0.00068 -0.00062 -0.00028 -0.00035 -0.00031 0.00081 0.00074 0.00079 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00002 -0.00002 -0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 0.00002 -0.00003 -0.00001 -0.00000 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 -0.00002 -0.00003 0.00001 0.00001 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 -0.00000 -0.00000 0.00001 0.00001 0.00005 0.00002 -0.00000 -0.00004 0.00003 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00005 0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00003 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00009 -0.00003 -0.00006 -0.00008 0.00007 0.00004 -0.00001 -0.00001 -0.00000 -0.00040 -0.00039 0.00003 0.00004 0.00010 0.00010 -0.00008 -0.00008 -0.00013 -0.00010 -0.00018 0.00005 0.00008 0.00000 -0.00002 0.00001 -0.00005 -0.00002 0.00004 0.00003 0.00007 0.00006 0.00001 -0.00000 -0.00002 -0.00004 0.00000 -0.00001 -0.00003 -0.00004 0.00002 0.00002 0.00006 0.00005 -0.00002 -0.00003 -0.00001 -0.00002 0.00001 0.00002 0.00002 0.00003 0.00001 0.00003 0.00002 0.00004 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00002 -0.00000 -0.00001 -0.00000 -0.00001 -0.00002 -0.00003 -0.00005 -0.00007 0.00004 -0.00001 0.00001 0.00000 -0.00001 0.00002 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00004 -0.00003 -0.00000 0.00003 0.00001 0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00002 0.00004 -0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00003 -0.00002 0.00004 -0.00002 0.00002 -0.00003 0.00001 -0.00015 -0.00016 -0.00004 0.00001 0.00049 0.00055 -0.00076 -0.00070 -0.00042 -0.00046 -0.00048 0.00085 0.00081 0.00079 -0.00001 0.00002 -0.00003 -0.00001 0.00002 0.00003 0.00005 0.00006 0.00000 0.00001 -0.00003 -0.00002 -0.00001 -0.00001 -0.00004 -0.00003 0.00001 0.00000 0.00004 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00002 2.64401 2.60349 2.30547 2.53314 2.75258 1.90752 2.70636 2.68223 2.68157 2.68412 2.68430 2.58749 2.59740 2.05006 2.59900 2.04731 2.59822 2.05059 2.67257 2.04759 2.04856 2.67508 2.04936 2.04934 2.05840 2.06538 2.06501 2.05173 2.12092 2.06736 2.09491 2.05180 2.08426 2.14713 2.08394 2.06924 2.13000 2.06895 2.07789 2.13489 2.10688 2.07339 2.10291 2.10024 2.08368 2.09927 2.10908 2.07101 2.10309 2.08696 2.08436 2.11187 2.10190 2.10082 2.08046 2.10359 2.09275 2.08685 2.09996 2.09613 2.08709 2.15463 1.92888 2.19968 1.88912 1.93783 1.93688 1.90111 1.90057 1.89771 -1.53754 1.66085 -0.05308 3.09102 3.13481 -0.00419 -0.01004 3.13414 -3.12519 1.07218 -1.04061 0.01971 -2.06611 2.10430 0.00192 -3.14001 -3.14071 0.00054 -3.08526 -0.00242 0.05742 3.14025 -0.00085 3.14038 3.13964 -0.00231 -0.00038 3.14141 3.14157 0.00017 0.00025 3.14080 3.14149 -0.00115 3.08385 -0.05970 0.00130 3.14094 -0.00081 -3.14089 3.14059 0.00050 0.00037 -3.14064 -3.14085 0.00132 -0.00073 3.14091 -3.14126 0.00038 0.00037 3.14047 -3.13924 0.00086 0.00043 -3.14122 3.14144 -0.00020 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.000794 0.000199 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.346370e-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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 14 14 14 15 23 5 6 8 7 9 10 11 16 12 17 13 18 11 19 20 13 21 22 24 25 26 1.3992 1.3777 1.22 1.3405 1.4566 1.0094 1.4321 1.4194 1.419 1.4204 1.4205 1.3692 1.3745 1.0848 1.3753 1.0834 1.3749 1.0851 1.4143 1.0835 1.084 1.4156 1.0845 1.0845 1.0893 1.0929 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 23 23 6 8 8 7 9 9 4 10 10 11 16 16 12 17 17 13 18 18 11 19 19 10 20 20 13 21 21 12 22 22 2 3 3 24 25 26 25 26 26 117.5531 121.5214 118.451 120.0275 117.5584 119.4188 123.0227 119.4014 118.5591 122.0395 118.5429 119.052 122.3211 120.7157 118.7964 120.4879 120.3349 119.3867 120.2784 120.8415 118.6599 120.4986 119.5734 119.4254 121.0011 120.4298 120.3684 119.2017 120.5271 119.9052 119.5676 120.3186 120.0997 119.5817 123.4505 110.5156 126.0337 108.2396 111.0273 110.9763 108.9245 108.8962 108.7302 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 6 6 15 15 23 23 14 14 14 23 23 23 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 8 8 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 4 10 2 3 1 2 1 2 24 25 26 24 25 26 7 9 7 9 1 10 1 10 12 17 12 17 11 16 11 16 13 18 13 18 11 19 11 19 10 20 10 20 13 21 13 21 12 22 12 22 7 20 7 20 9 22 9 -88.0857 95.169 -3.0388 177.1017 179.5831 -0.2719 -0.5319 179.613 -179.0362 61.4573 -59.5947 1.0806 -118.4258 120.5222 0.1107 -179.9103 -179.9477 0.0314 -176.7737 -0.1407 3.2869 179.9199 -0.0485 179.9302 179.8898 -0.1315 -0.0208 179.9901 180.0009 0.0118 0.0135 179.9544 179.9919 -0.0672 176.6929 -3.4195 0.0765 179.964 -0.0469 -179.9606 179.942 0.0284 0.0209 -179.9463 -179.9576 0.0752 -0.0417 179.9607 -179.9815 0.0209 0.0204 179.935 -179.8653 0.0493 0.0247 -179.9778 179.992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0208895625 PCM SMD-Coulomb. 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1.0964073 0.4206205 0.3269992 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 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= 396 RedAO= T EigKep= 1.57D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.24D-07 NBFU= 393 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 5.91166235e-01 -4.99974714e-01 -1.15320132e+00 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 -0.002245049 0.004227539 -0.012243492 0.000609413 -0.004438994 0.016166782 -0.004017175 0.002668089 -0.003932372 -0.003674590 0.002673770 -0.001476568 0.004323271 -0.002661585 0.001382411 0.009227972 -0.003710836 0.001898977 0.004431128 -0.001451865 0.001010330 -0.004437450 0.001750109 -0.001267371 0.003766844 -0.002876135 0.000894882 -0.002796283 -0.004815984 -0.001932803 -0.001558141 -0.004873858 -0.000324543 0.001457302 0.005011722 0.000458890 0.003342179 0.004135555 0.001086437 -0.003689071 0.003098796 -0.004814141 -0.007307137 0.002320277 0.003191302 0.001114223 -0.000302140 0.000335891 -0.001859302 -0.001214452 -0.000225064 0.000908290 -0.000801268 0.000214231 -0.001385507 0.000843788 0.000017780 -0.000041825 -0.001579925 -0.000073188 0.000041760 0.001623895 0.000065039 0.001203920 0.000946249 0.000379857 0.001827921 -0.000484022 -0.001718305 -0.001442752 0.000800367 -0.001486258 0.001524181 0.001037528 0.001409467 0.000675876 -0.001926619 0.000981828 0.016166782 0.003562427 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -669.351028334426 -669.351030182506 -0.000001848080 -669.351030199663 -0.000000017157 -669.351030204326 -0.000000004663 -669.351030206575 -0.000000002250 -669.351030206578 -0.000000000002 -669.351030206572 0.000000000006 -669.351030206579 -0.000000000008 -669.351030207 8 6.665271298375e+02 -3.430522113202e+03 1.159830633037e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324275104 LenY= 11324105742 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) PT15998.500S 2024-08-21T21:00:58.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.094064 -0.385616 -0.358001 0.422300 0.464731 -0.356379 -0.241728 -0.129285 0.028363 0.341066 -0.398286 -0.566094 -0.391830 0.012273 -0.284656 0.152075 0.155511 0.154600 0.157132 0.162709 0.157632 0.158599 0.330332 0.162518 0.173226 0.172872 -0.00000 -19.17735 -19.10998 -14.34732 -10.33118 -10.24252 -10.20022 -10.19352 -10.19243 -10.18144 -10.18097 -10.18016 -10.17931 -10.17896 -10.17888 -10.17804 -1.12258 -1.03348 -0.94024 -0.88286 -0.83108 -0.78313 -0.75165 -0.73948 -0.71008 -0.64138 -0.62677 -0.62119 -0.59058 -0.56445 -0.52646 -0.50891 -0.50477 -0.49012 -0.47819 -0.45606 -0.45209 -0.43947 -0.43242 -0.43030 -0.41395 -0.40465 -0.39802 -0.39440 -0.38256 -0.35487 -0.34464 -0.33693 -0.32172 -0.30258 -0.29133 -0.27186 -0.25662 -0.22664 -0.05421 -0.02685 0.00397 0.00987 0.01605 0.02119 0.02989 0.03094 0.03662 0.04101 0.04190 0.05035 0.05817 0.05997 0.06931 0.07079 0.07295 0.07769 0.08248 0.09069 0.09567 0.10287 0.10789 0.11252 0.11631 0.11832 0.12610 0.13729 0.14033 0.14593 0.14867 0.15433 0.15934 0.16166 0.16379 0.17044 0.17623 0.17812 0.18509 0.18544 0.19103 0.19700 0.20295 0.20322 0.20886 0.21043 0.21495 0.21666 0.22245 0.22342 0.22599 0.23321 0.23468 0.23699 0.24135 0.24904 0.25373 0.25534 0.25924 0.26462 0.26887 0.27356 0.27814 0.28260 0.28907 0.29120 0.29570 0.30064 0.30121 0.30889 0.31917 0.32407 0.33216 0.33305 0.33695 0.34938 0.36292 0.36782 0.37030 0.38932 0.40491 0.40908 0.42400 0.43988 0.44485 0.45188 0.47231 0.47502 0.48515 0.49437 0.50771 0.51733 0.52671 0.54203 0.54554 0.55389 0.55545 0.56574 0.57211 0.57953 0.58516 0.59381 0.59648 0.60347 0.61965 0.62526 0.63012 0.63076 0.64131 0.65123 0.66278 0.66813 0.67664 0.68016 0.69241 0.70273 0.71511 0.71816 0.72144 0.72616 0.73524 0.74309 0.74810 0.75967 0.77042 0.78413 0.80519 0.81225 0.82225 0.83261 0.84281 0.85565 0.85952 0.86809 0.88614 0.88844 0.90233 0.91502 0.92726 0.93582 0.94320 0.94904 0.96724 0.98539 1.00259 1.01627 1.03231 1.05109 1.05156 1.05593 1.07098 1.07625 1.07874 1.09205 1.10985 1.12006 1.13105 1.14076 1.14764 1.16290 1.18054 1.20758 1.21437 1.22795 1.26165 1.27693 1.30678 1.33861 1.35983 1.37539 1.40289 1.43588 1.45654 1.45986 1.47588 1.48231 1.48974 1.49649 1.50374 1.51897 1.52671 1.53515 1.55856 1.56429 1.56930 1.58140 1.58352 1.61023 1.62333 1.63724 1.65494 1.65991 1.67711 1.69047 1.71166 1.74130 1.74627 1.75606 1.76596 1.77527 1.78750 1.78923 1.80203 1.80610 1.82817 1.85979 1.87359 1.88329 1.89519 1.89926 1.91122 1.91990 1.92616 1.93969 1.95564 1.96090 1.98205 1.98633 2.01173 2.01841 2.04018 2.06203 2.06932 2.07374 2.10645 2.11835 2.12677 2.15125 2.18457 2.19088 2.19785 2.22964 2.26622 2.31587 2.34174 2.36578 2.39673 2.40191 2.42696 2.43324 2.44791 2.46190 2.49073 2.50894 2.52634 2.53829 2.55897 2.59690 2.60631 2.64126 2.65089 2.66912 2.69669 2.70159 2.70339 2.71145 2.71997 2.73093 2.74632 2.74777 2.76213 2.76778 2.77112 2.77983 2.79855 2.80895 2.81247 2.82835 2.83884 2.86165 2.86627 2.88626 2.89528 2.91082 2.91775 2.93581 2.95719 2.98068 3.03398 3.06161 3.08847 3.09529 3.12505 3.12896 3.18922 3.23284 3.27804 3.33964 3.35115 3.36752 3.38045 3.39412 3.40252 3.42409 3.48441 3.52718 3.53817 3.57364 3.60256 3.63427 3.66109 3.68721 3.75321 3.78284 3.82344 3.87081 3.94173 4.03193 4.03922 4.05399 4.09755 4.12033 4.18803 4.24321 4.37508 4.82058 4.82548 4.83843 4.90069 5.08007 5.15084 5.20176 5.43965 5.74476 5.90636 23.54046 23.80036 23.85390 23.89814 23.92635 23.94933 23.97441 24.00561 24.11406 24.12427 24.18538 24.19313 35.60802 49.94922 50.01974 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.111097 -0.387202 -0.360662 0.383708 0.453245 -0.400956 -0.201358 -0.107940 -0.000383 0.330345 -0.384700 -0.515140 -0.388768 0.002664 -0.279306 0.154393 0.158875 0.156688 0.158860 0.165300 0.160049 0.160849 0.335494 0.165570 0.177064 0.174409 -0.00000 6.37085618e-01 -3.60707984e-01 -1.14345188e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6193 -0.9168 -2.9064 3.4510 -59.2830 -75.5406 -95.8533 -4.5214 -10.9358 0.7852 17.6093 1.3517 -18.9610 -4.5214 -10.9358 0.7852 90.8740 5.1478 -11.5500 -2.7644 -20.6118 -8.8235 17.0564 -2.8773 -0.1221 -0.3246 -2487.9903 -1058.5678 -256.2389 -83.6687 -114.8893 12.0924 5.6630 -31.6277 0.3830 -661.4900 -571.8435 -266.2693 7.8558 -11.5015 -13.9051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -669.3510302 5.842E-9 6.294E-6 11.6577833,2.1360738,-13.7938571,-5.7741026,8.0252723,0.4492154 C01 [X(C12H11N1O2)] -0.5573693 0.5851036 -1.0910838 -0.000006848 0.000005507 0.000013011 0.000000552 -0.000004585 0.000017636 0.000001402 -0.000027355 -0.000002319 0.000002683 0.000000107 -0.000002515 0.000001998 0.000002559 -0.000001457 -0.000005101 -0.000011504 -0.000003776 0.000001481 0.000003161 0.000000423 -0.000001966 0.000005451 0.000001759 -0.000000830 0.000002844 -0.000000308 0.000002541 0.000005063 0.000002934 0.000001275 0.000001801 -0.000001321 -0.000002869 0.000000428 -0.000000695 -0.000001671 0.000003080 0.000000576 0.000004106 0.000010164 -0.000031450 0.000003880 0.000004050 0.000008082 0.000002479 0.000002226 -0.000001663 -0.000000983 -0.000000783 -0.000000147 0.000001377 0.000004488 -0.000000623 0.000002517 -0.000001642 -0.000000075 0.000003914 0.000001313 -0.000000343 -0.000002711 0.000002137 0.000001160 -0.000001419 0.000003282 -0.000000635 0.000000567 0.000004490 0.000001423 -0.000000932 -0.000005030 0.000001141 -0.000001889 -0.000006172 0.000000815 -0.000003553 -0.000005081 -0.000001633 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3673,-.1534,-.9553;-2.0756,-.1065,1.2208;-3.3303,.7912,-.4612;.9374,.0692,-.242;2.1793,-.5725,.0696;-.1635,-.7601,-.5807;2.2618,-1.9898,.0265;.8548,1.4852,-.2001;3.2946,.2372,.4134;-.0672,-2.1255,-.6182;1.1651,-2.7471,-.3098;1.9568,2.2356,.1376;3.187,1.6075,.4473;-2.2599,.163,.0454;-4.4304,1.2268,.3883;3.2073,-2.4657,.2642;-.0845,1.9702,-.4371;4.2361,-.2473,.6506;-.9381,-2.7135,-.8824;1.2343,-3.8285,-.3403;1.8856,3.3173,.1683;4.0461,2.2141,.712;-3.3618,.9618,-1.4556;-5.1855,1.6923,-.2438;-4.0896,1.9552,1.1285;-4.8801,.3793,.9113; Gaussian 16 GINC-FUENTIDUENYA ALCAMI Optimization Carbaryl CONF1 octanol EM64L-G16RevC.01 72 C1[X(C12H11NO2)] 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3673,-.1534,-.9553;-2.0756,-.1065,1.2208;-3.3303,.7912,-.4612;.9374,.0692,-.242;2.1793,-.5725,.0696;-.1635,-.7601,-.5807;2.2618,-1.9898,.0265;.8548,1.4852,-.2001;3.2946,.2372,.4134;-.0672,-2.1255,-.6182;1.1651,-2.7471,-.3098;1.9568,2.2356,.1376;3.187,1.6075,.4473;-2.2599,.163,.0454;-4.4304,1.2268,.3883;3.2073,-2.4657,.2642;-.0845,1.9702,-.4371;4.2361,-.2473,.6506;-.9381,-2.7135,-.8824;1.2343,-3.8285,-.3403;1.8856,3.3173,.1683;4.0461,2.2141,.712;-3.3618,.9618,-1.4556;-5.1855,1.6923,-.2438;-4.0896,1.9552,1.1285;-4.8801,.3793,.9113; Optimization Carbaryl CONF1 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1 1 2 3 3 3 4 4 4 5 5 6 7 7 8 8 9 9 10 10 11 12 12 13 15 15 15 6 14 14 14 15 23 5 6 8 7 9 10 11 16 12 17 13 18 11 19 20 13 21 22 24 25 26 1.3992 1.3777 1.22 1.3405 1.4566 1.0094 1.4321 1.4194 1.419 1.4204 1.4205 1.3692 1.3745 1.0848 1.3753 1.0834 1.3749 1.0851 1.4143 1.0835 1.084 1.4156 1.0845 1.0845 1.0893 1.0929 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 14 14 15 5 5 6 4 4 7 1 1 4 5 5 11 4 4 12 5 5 13 6 6 11 7 7 10 8 8 13 9 9 12 1 1 2 3 3 3 24 24 25 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 14 15 23 23 6 8 8 7 9 9 4 10 10 11 16 16 12 17 17 13 18 18 11 19 19 10 20 20 13 21 21 12 22 22 2 3 3 24 25 26 25 26 26 117.5531 121.5214 118.451 120.0275 117.5584 119.4188 123.0227 119.4014 118.5591 122.0395 118.5429 119.052 122.3211 120.7157 118.7964 120.4879 120.3349 119.3867 120.2784 120.8415 118.6599 120.4986 119.5734 119.4254 121.0011 120.4298 120.3684 119.2017 120.5271 119.9052 119.5676 120.3186 120.0997 119.5817 123.4505 110.5156 126.0337 108.2396 111.0273 110.9763 108.9245 108.8962 108.7302 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 14 14 6 6 15 15 23 23 14 14 14 23 23 23 6 6 8 8 5 5 8 8 5 5 6 6 4 4 9 9 4 4 7 7 1 1 4 4 5 5 16 16 4 4 17 17 5 5 18 18 6 6 19 19 8 8 21 21 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 6 6 14 14 14 14 14 14 15 15 15 15 15 15 5 5 5 5 6 6 6 6 8 8 8 8 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 11 11 11 11 13 13 13 13 4 10 2 3 1 2 1 2 24 25 26 24 25 26 7 9 7 9 1 10 1 10 12 17 12 17 11 16 11 16 13 18 13 18 11 19 11 19 10 20 10 20 13 21 13 21 12 22 12 22 7 20 7 20 9 22 9 22 -88.0857 95.169 -3.0388 177.1017 179.5831 -0.2719 -0.5319 179.613 -179.0362 61.4573 -59.5947 1.0806 -118.4258 120.5222 0.1107 -179.9103 -179.9477 0.0314 -176.7737 -0.1407 3.2869 179.9199 -0.0485 179.9302 179.8898 -0.1315 -0.0208 179.9901 -179.9991 0.0118 0.0135 179.9544 179.9919 -0.0672 176.6929 -3.4195 0.0765 179.964 -0.0469 -179.9606 179.942 0.0284 0.0209 -179.9463 -179.9576 0.0752 -0.0417 179.9607 -179.9815 0.0209 0.0204 179.935 -179.8653 0.0493 0.0247 -179.9778 179.992 -0.0105 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00016 0.00250 0.00415 0.00854 0.01433 0.01490 0.01658 0.01758 0.01818 0.01915 0.02092 0.02194 0.02242 0.02307 0.02418 0.02454 0.02544 0.02731 0.02780 0.02872 0.06022 0.06055 0.07937 0.10790 0.11018 0.11564 0.11876 0.11881 0.12162 0.12243 0.12425 0.13014 0.16337 0.16702 0.18079 0.18373 0.18644 0.18854 0.19066 0.19347 0.19720 0.20049 0.22251 0.23139 0.27135 0.27806 0.28308 0.33133 0.33322 0.33767 0.34693 0.35322 0.35550 0.35580 0.35675 0.35753 0.35869 0.36108 0.36810 0.37594 0.39235 0.39483 0.41634 0.42943 0.44219 0.46812 0.48034 0.48686 0.49984 0.51116 0.52017 0.79398 Angle between quadratic step and forces= 75.05 degrees. 1 2 3 0.00063209 0.00000112 0.00000000 0.00000086 0.00000033 0.00000033 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 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 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 2.64406 2.60356 2.30542 2.53316 2.75257 1.90752 2.70636 2.68220 2.68156 2.68412 2.68430 2.58749 2.59740 2.05006 2.59900 2.04731 2.59821 2.05059 2.67257 2.04759 2.04856 2.67507 2.04935 2.04934 2.05840 2.06537 2.06501 2.05169 2.12095 2.06736 2.09488 2.05178 2.08425 2.14715 2.08395 2.06925 2.12999 2.06896 2.07785 2.13491 2.10689 2.07339 2.10291 2.10024 2.08369 2.09925 2.10908 2.07101 2.10310 2.08695 2.08437 2.11187 2.10190 2.10083 2.08046 2.10360 2.09274 2.08685 2.09996 2.09614 2.08709 2.15462 1.92886 2.19970 1.88914 1.93779 1.93690 1.90109 1.90060 1.89770 -1.53739 1.66101 -0.05304 3.09101 3.13432 -0.00475 -0.00928 3.13484 -3.12477 1.07263 -1.04012 0.01886 -2.06692 2.10351 0.00193 -3.14003 -3.14068 0.00055 -3.08528 -0.00246 0.05737 3.14020 -0.00085 3.14037 3.13967 -0.00230 -0.00036 3.14142 -3.14158 0.00021 0.00023 3.14080 3.14145 -0.00117 3.08387 -0.05968 0.00133 3.14096 -0.00082 -3.14090 3.14058 0.00050 0.00036 -3.14065 -3.14085 0.00131 -0.00073 3.14091 -3.14127 0.00037 0.00036 3.14046 -3.13924 0.00086 0.00043 -3.14121 3.14145 -0.00018 -0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00007 0.00004 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00004 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00002 -0.00011 0.00011 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00010 -0.00010 0.00005 -0.00006 0.00001 -0.00087 -0.00093 -0.00026 -0.00005 0.00146 0.00167 -0.00240 -0.00219 -0.00076 -0.00087 -0.00090 0.00315 0.00304 0.00302 -0.00005 0.00001 -0.00011 -0.00006 0.00003 0.00009 0.00010 0.00016 0.00002 0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00008 -0.00006 0.00005 0.00003 0.00010 0.00008 -0.00001 -0.00000 -0.00007 -0.00006 0.00005 0.00004 0.00003 0.00003 0.00002 0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 -0.00000 -0.00007 0.00004 -0.00002 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00002 -0.00002 0.00003 -0.00002 0.00001 0.00000 -0.00002 -0.00002 -0.00000 0.00002 -0.00011 0.00011 0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00003 -0.00004 -0.00001 0.00010 -0.00010 0.00005 -0.00006 0.00001 -0.00087 -0.00093 -0.00026 -0.00005 0.00146 0.00167 -0.00240 -0.00219 -0.00076 -0.00087 -0.00090 0.00315 0.00304 0.00302 -0.00005 0.00001 -0.00011 -0.00006 0.00003 0.00009 0.00010 0.00016 0.00002 0.00003 -0.00004 -0.00003 -0.00002 -0.00001 -0.00008 -0.00006 0.00005 0.00003 0.00010 0.00008 -0.00001 -0.00000 -0.00007 -0.00006 0.00005 0.00004 0.00003 0.00003 0.00002 0.00003 0.00001 0.00002 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00003 -0.00004 -0.00004 2.64406 2.60349 2.30546 2.53314 2.75259 1.90752 2.70636 2.68221 2.68157 2.68412 2.68430 2.58747 2.59740 2.05006 2.59900 2.04731 2.59822 2.05059 2.67258 2.04759 2.04856 2.67507 2.04936 2.04934 2.05840 2.06539 2.06499 2.05171 2.12092 2.06739 2.09485 2.05179 2.08426 2.14714 2.08393 2.06924 2.13001 2.06886 2.07795 2.13491 2.10689 2.07340 2.10290 2.10024 2.08367 2.09928 2.10908 2.07102 2.10309 2.08693 2.08439 2.11186 2.10191 2.10081 2.08046 2.10359 2.09275 2.08684 2.09996 2.09613 2.08710 2.15463 1.92889 2.19966 1.88913 1.93789 1.93681 1.90114 1.90054 1.89771 -1.53826 1.66008 -0.05329 3.09096 3.13577 -0.00308 -0.01168 3.13265 -3.12553 1.07176 -1.04102 0.02201 -2.06388 2.10652 0.00189 -3.14002 -3.14079 0.00049 -3.08525 -0.00236 0.05747 3.14035 -0.00082 3.14041 3.13962 -0.00233 -0.00038 3.14141 3.14153 0.00014 0.00028 3.14082 3.14155 -0.00109 3.08386 -0.05969 0.00127 3.14091 -0.00077 -3.14086 3.14061 0.00052 0.00038 -3.14063 -3.14084 0.00133 -0.00073 3.14090 -3.14125 0.00038 0.00035 3.14046 -3.13926 0.00085 0.00040 -3.14123 3.14141 -0.00022 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.003679 0.000632 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.879473e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 411 A 396 A 396 628 411 53 53 934.8330322280 26 26 26 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 -0.0210407823 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 2.288999 0.000000 2.233742 2.282390 0.000000 2.422831 3.354038 4.333904 0.000000 3.715395 4.432457 5.700565 1.432145 0.000000 1.399178 2.707259 3.528403 1.419361 2.438550 0.000000 4.184143 4.877188 6.264470 2.462878 1.420376 2.786194 0.000000 2.862348 3.624994 4.250291 1.419020 2.461928 2.494687 3.755916 0.000000 4.874303 5.441444 6.705253 2.452313 1.420468 3.733767 2.485133 2.808252 0.000000 2.386035 3.390022 4.379429 2.442864 2.816283 1.369240 2.420421 3.749950 4.236511 0.000000 3.682009 4.451722 5.722842 2.826281 2.429207 2.405495 1.374484 4.245050 3.736743 1.414265 0.000000 4.236903 4.787460 5.513462 2.424151 2.817740 3.739818 4.237892 1.375333 2.420601 4.866946 5.064972 0.000000 5.080327 5.588554 6.630761 2.811062 2.431176 4.229467 3.738143 2.423484 1.374916 5.065614 4.860375 1.415587 0.000000 1.377746 1.219978 1.340489 3.211601 4.499748 2.374718 5.008115 3.392634 5.567138 3.238162 4.508402 4.699437 5.649508 0.000000 3.618382 2.831211 1.456599 5.527289 6.857590 4.805584 7.433942 5.324148 7.788123 5.593617 6.898474 6.471226 7.627143 2.441362 0.000000 5.268876 5.864342 7.339864 3.440099 2.163063 3.871035 1.084845 4.621613 2.708390 3.408354 2.139892 4.866403 4.077318 6.070300 8.484370 0.000000 2.534450 3.320547 3.453328 2.167051 3.441906 2.735245 4.626221 1.083389 3.891636 4.099707 4.881617 2.137245 3.408340 2.868927 4.485567 5.568197 0.000000 5.829704 6.339007 7.717800 3.431903 2.161885 4.597291 2.706165 3.893374 1.085123 4.863685 4.074487 3.409303 2.140624 6.537007 8.794866 2.475587 4.976759 0.000000 2.596884 3.537476 4.264108 3.416336 3.899775 2.122887 3.404335 4.616206 5.319906 1.083537 2.180080 5.823642 6.120121 3.298830 5.416330 4.308229 4.781603 5.933316 0.000000 4.544555 5.219751 6.495488 3.910213 3.415002 3.380257 2.137977 5.329059 4.619782 2.161318 1.084049 6.125645 5.829495 5.318872 7.627297 2.472938 5.947519 4.776694 2.501300 0.000000 4.887687 5.340620 5.829506 3.408447 3.902136 4.624450 5.322345 2.134210 3.395925 5.835771 6.125704 1.084472 2.166800 5.210551 6.656608 5.932873 2.462266 4.296991 6.741526 7.193404 0.000000 6.139201 6.566604 7.603449 3.895443 3.415093 5.313931 4.618044 3.398181 2.135884 6.125417 5.827253 2.166945 1.084465 6.664617 8.539951 4.775355 4.294447 2.469503 7.187893 6.747287 2.486082 0.000000 2.339205 3.155763 1.009416 4.555527 5.948406 3.736276 6.521789 4.430576 6.951636 4.592043 5.963354 5.696352 6.850176 2.026104 2.147589 7.606472 3.576954 7.976564 4.439651 6.731615 5.976684 7.819459 0.000000 4.300220 3.879753 2.073971 6.334468 7.711554 5.599060 8.312325 6.044086 8.629114 6.396367 7.748791 7.173136 8.401473 3.313873 1.089258 9.380155 5.112236 9.660711 6.153026 8.467771 7.267168 9.295677 2.308318 0.000000 4.024832 2.883652 2.111556 5.541355 6.841742 5.070429 7.557689 5.141376 7.615059 5.990250 7.196699 6.133494 7.316725 2.780810 1.092949 8.575352 4.300232 8.625375 5.981001 7.997039 6.203283 8.150517 2.862537 1.775734 0.000000 4.013440 2.863019 2.110782 5.938873 7.172799 5.076522 7.576467 5.945419 8.191062 5.637147 6.914477 7.126580 8.173282 2.768048 1.092756 8.597623 5.229412 9.141429 5.321811 7.527135 7.413453 9.115048 2.871725 1.775264 1.776423 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3375,.4349,-.8587;2.0208,.177,1.3106;3.3949,-.3279,-.4405;-.9312,-.1552,-.2465;-2.2454,.2859,.1132;.0645,.8375,-.4403;-2.4993,1.6759,.2577;-.6775,-1.5437,-.3919;-3.2579,-.6899,.3143;-.1967,2.1741,-.2976;-1.499,2.5968,.0565;-1.6839,-2.4588,-.1885;-2.9849,-2.0295,.1678;2.2502,.0937,.1153;4.5298,-.7411,.3737;-3.4983,1.9991,.5302;.3166,-1.8768,-.6652;-4.2541,-.3576,.5876;.5993,2.8919,-.4563;-1.6988,3.6564,.1689;-1.482,-3.5184,-.3007;-3.7669,-2.7643,.3248;3.4585,-.3566,-1.4475;5.3433,-1.0231,-.2936;4.2716,-1.5988,1;4.867,.0748,1.0176; 1.0964073 0.4206205 0.3269992 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= 396 RedAO= T EigKep= 1.57D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.24D-07 NBFU= 393 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.351030206597 -669.351030207 1 6.665271285854e+02 -3.430522113770e+03 1.159830634857e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324275104 LenY= 11324105742 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= 26. Will process 27 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111 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. 8029 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3124472393. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 78606 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.22D-14 1.23D-09 XBig12= 2.78D+02 9.94D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.22D-14 1.23D-09 XBig12= 3.66D+01 1.33D+00. 78 vectors produced by pass 2 Test12= 2.22D-14 1.23D-09 XBig12= 3.09D-01 1.19D-01. 78 vectors produced by pass 3 Test12= 2.22D-14 1.23D-09 XBig12= 1.01D-03 3.65D-03. 78 vectors produced by pass 4 Test12= 2.22D-14 1.23D-09 XBig12= 1.93D-06 1.33D-04. 74 vectors produced by pass 5 Test12= 2.22D-14 1.23D-09 XBig12= 3.34D-09 4.97D-06. 27 vectors produced by pass 6 Test12= 2.22D-14 1.23D-09 XBig12= 5.60D-12 2.30D-07. 3 vectors produced by pass 7 Test12= 2.22D-14 1.23D-09 XBig12= 7.70D-15 1.00D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 494 with 81 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 248.248 10.396 272.879 -22.845 4.344 136.955 269.656 13.234 312.203 -32.094 6.279 161.636 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT8231.400S 2024-08-21T21:18:38.000 -19.17735 -19.10998 -14.34732 -10.33118 -10.24252 -10.20022 -10.19352 -10.19243 -10.18144 -10.18097 -10.18016 -10.17931 -10.17896 -10.17888 -10.17804 -1.12258 -1.03348 -0.94024 -0.88286 -0.83108 -0.78313 -0.75165 -0.73948 -0.71008 -0.64138 -0.62677 -0.62119 -0.59058 -0.56445 -0.52646 -0.50891 -0.50477 -0.49012 -0.47819 -0.45606 -0.45209 -0.43947 -0.43242 -0.43030 -0.41395 -0.40465 -0.39802 -0.39440 -0.38256 -0.35487 -0.34464 -0.33693 -0.32172 -0.30258 -0.29133 -0.27186 -0.25662 -0.22664 -0.05421 -0.02685 0.00397 0.00987 0.01605 0.02119 0.02989 0.03094 0.03662 0.04101 0.04190 0.05035 0.05817 0.05997 0.06931 0.07079 0.07295 0.07769 0.08248 0.09069 0.09567 0.10287 0.10789 0.11252 0.11631 0.11832 0.12610 0.13729 0.14033 0.14593 0.14867 0.15433 0.15934 0.16166 0.16379 0.17044 0.17623 0.17812 0.18509 0.18544 0.19103 0.19700 0.20295 0.20322 0.20886 0.21043 0.21495 0.21666 0.22245 0.22342 0.22599 0.23321 0.23468 0.23699 0.24135 0.24904 0.25373 0.25534 0.25924 0.26462 0.26887 0.27356 0.27814 0.28260 0.28907 0.29120 0.29570 0.30064 0.30121 0.30889 0.31917 0.32407 0.33216 0.33305 0.33695 0.34938 0.36292 0.36782 0.37030 0.38932 0.40491 0.40908 0.42400 0.43988 0.44485 0.45188 0.47231 0.47502 0.48515 0.49437 0.50771 0.51733 0.52671 0.54203 0.54554 0.55389 0.55545 0.56574 0.57211 0.57953 0.58516 0.59381 0.59648 0.60347 0.61965 0.62526 0.63012 0.63076 0.64131 0.65123 0.66278 0.66813 0.67664 0.68016 0.69241 0.70273 0.71511 0.71816 0.72144 0.72616 0.73524 0.74309 0.74810 0.75967 0.77042 0.78413 0.80519 0.81225 0.82225 0.83261 0.84281 0.85565 0.85952 0.86809 0.88614 0.88844 0.90233 0.91502 0.92726 0.93582 0.94320 0.94904 0.96725 0.98539 1.00259 1.01627 1.03231 1.05109 1.05156 1.05593 1.07098 1.07625 1.07874 1.09205 1.10985 1.12006 1.13105 1.14076 1.14764 1.16290 1.18054 1.20758 1.21437 1.22795 1.26165 1.27693 1.30678 1.33861 1.35983 1.37539 1.40289 1.43588 1.45654 1.45986 1.47588 1.48231 1.48974 1.49649 1.50374 1.51897 1.52671 1.53515 1.55856 1.56429 1.56930 1.58140 1.58352 1.61023 1.62333 1.63724 1.65494 1.65991 1.67711 1.69047 1.71166 1.74130 1.74627 1.75606 1.76596 1.77527 1.78750 1.78923 1.80203 1.80610 1.82817 1.85979 1.87359 1.88329 1.89519 1.89926 1.91122 1.91990 1.92616 1.93969 1.95564 1.96090 1.98205 1.98633 2.01173 2.01841 2.04018 2.06203 2.06932 2.07374 2.10645 2.11835 2.12677 2.15125 2.18457 2.19088 2.19785 2.22964 2.26622 2.31587 2.34174 2.36578 2.39673 2.40191 2.42696 2.43324 2.44791 2.46190 2.49073 2.50894 2.52634 2.53829 2.55897 2.59690 2.60631 2.64126 2.65089 2.66912 2.69669 2.70159 2.70339 2.71145 2.71997 2.73093 2.74632 2.74777 2.76213 2.76778 2.77112 2.77983 2.79855 2.80895 2.81247 2.82835 2.83884 2.86165 2.86627 2.88626 2.89528 2.91082 2.91775 2.93581 2.95719 2.98068 3.03398 3.06161 3.08847 3.09529 3.12505 3.12896 3.18922 3.23284 3.27804 3.33964 3.35115 3.36752 3.38045 3.39412 3.40252 3.42409 3.48441 3.52718 3.53817 3.57364 3.60256 3.63427 3.66109 3.68721 3.75321 3.78284 3.82344 3.87081 3.94173 4.03193 4.03922 4.05399 4.09755 4.12033 4.18803 4.24321 4.37508 4.82058 4.82548 4.83843 4.90069 5.08007 5.15084 5.20176 5.43965 5.74476 5.90636 23.54046 23.80036 23.85390 23.89814 23.92635 23.94933 23.97441 24.00561 24.11406 24.12427 24.18538 24.19313 35.60802 49.94922 50.01974 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.111097 -0.387202 -0.360663 0.383708 0.453245 -0.400955 -0.201358 -0.107940 -0.000383 0.330345 -0.384700 -0.515140 -0.388768 0.002665 -0.279306 0.154393 0.158875 0.156688 0.158860 0.165300 0.160049 0.160849 0.335494 0.165570 0.177064 0.174409 -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 O O N C C C C C C C C C C C C -0.111097 -0.387202 -0.025169 0.383708 0.453245 -0.400955 -0.046965 0.050936 0.156305 0.489204 -0.219400 -0.355091 -0.227919 0.002665 0.237737 -0.00000 6.37086617e-01 -3.60708519e-01 -1.14345189e+00 2.48247723e+02 1.03960493e+01 2.72879494e+02 -2.28452553e+01 4.34431519e+00 1.36955004e+02 -13.5789 -6.8967 0.0004 0.0005 0.0008 10.4854 33.4368 37.4809 61.9424 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 33.2716 37.1086 61.8471 70.8273 141.8665 151.3793 174.3709 245.1359 276.0495 298.9350 358.6975 381.8343 427.9811 468.6277 476.0886 519.5832 546.0881 560.5836 622.0050 639.1219 720.9530 739.6331 749.8056 770.7226 787.6427 801.7804 815.2923 876.2437 886.4695 918.9149 944.2093 979.8586 992.3966 1006.3537 1033.5671 1053.2977 1082.6711 1122.3120 1157.2055 1168.0391 1184.1162 1187.1597 1196.9767 1232.3665 1237.6129 1264.7884 1289.1842 1375.8242 1397.9812 1417.2044 1458.9357 1467.5720 1474.5362 1489.7114 1497.5764 1532.8805 1545.8456 1610.2888 1636.9066 1668.3801 1725.2508 3037.2545 3094.2013 3141.4072 3162.9575 3168.0182 3172.0355 3183.6119 3184.5165 3193.9063 3197.1713 3622.8884 4.4352 5.9106 1.2986 4.2962 2.3247 4.2675 4.1609 4.0759 5.2319 5.4814 5.0177 1.1513 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1.557 1.128 12 0.751 1.509 1.032 13 0.789 1.409 0.865 14 0.826 1.320 0.741 15 0.833 1.303 0.721 16 0.875 1.207 0.611 17 0.901 1.148 0.552 18 0.916 1.117 0.523 0.322202e-75 -75.491871 -173.826458 0.938762e+19 18.972555 43.685923 0.128636e-89 -89.890639 -206.980845 1 0.622159e+01 0.793901 1.828025 2 0.557682e+01 0.746387 1.718620 3 0.333819e+01 0.523512 1.205430 4 0.291158e+01 0.464129 1.068696 5 0.143256e+01 0.156113 0.359464 6 0.133894e+01 0.126761 0.291878 7 0.115406e+01 0.062229 0.143288 8 0.797997e+00 -0.097999 -0.225651 9 0.697918e+00 -0.156196 -0.359654 10 0.636561e+00 -0.196160 -0.451675 11 0.511431e+00 -0.291213 -0.670542 12 0.472910e+00 -0.325222 -0.748851 13 0.407758e+00 -0.389598 -0.897082 14 0.360348e+00 -0.443278 -1.020686 15 0.352469e+00 -0.452879 -1.042793 16 0.310778e+00 -0.507549 -1.168675 17 0.288453e+00 -0.539924 -1.243222 18 0.277093e+00 -0.557374 -1.283402 0.374790e+05 4.573788 10.531536 1 0.674165e+01 0.828766 1.908304 2 0.609919e+01 0.785272 1.808157 3 0.387543e+01 0.588320 1.354657 4 0.345420e+01 0.538347 1.239591 5 0.201731e+01 0.304773 0.701766 6 0.192925e+01 0.285389 0.657132 7 0.175772e+01 0.244950 0.564018 8 0.144170e+01 0.158875 0.365823 9 0.135854e+01 0.133072 0.306410 10 0.130945e+01 0.117089 0.269607 11 0.121524e+01 0.084660 0.194938 12 0.118822e+01 0.074896 0.172454 13 0.114519e+01 0.058876 0.135568 14 0.111632e+01 0.047789 0.110038 15 0.111175e+01 0.046006 0.105933 16 0.108871e+01 0.036913 0.084996 17 0.107724e+01 0.032312 0.074402 18 0.107165e+01 0.030052 0.069197 0.100000e+01 0.000000 0.000000 0.112074e+09 8.049504 18.534668 0.223493e+07 6.349263 14.619719 nol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.6193 -0.9168 -2.9064 3.4510 -59.2831 -75.5407 -95.8533 -4.5214 -10.9358 0.7852 17.6093 1.3517 -18.9610 -4.5214 -10.9358 0.7852 90.8740 5.1477 -11.5500 -2.7644 -20.6118 -8.8235 17.0564 -2.8773 -0.1221 -0.3246 -2487.9906 -1058.5679 -256.2389 -83.6687 -114.8892 12.0924 5.6630 -31.6277 0.3830 -661.4900 -571.8435 -266.2694 7.8558 -11.5015 -13.9051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -669.3510302 5.711E-9 6.287E-6 0.2053719 0.2184002 -669.13263 -669.1316858 -669.1869059 11.657778,2.1360738,-13.7938518,-5.7740981,8.0252703,0.4492156 C01 [X(C12H11N1O2)] -0.5573702 0.5851042 -1.0910837 -2.3189633 0.661535 0.2777042 0.8256719 -0.6991942 -0.0980167 0.5277946 -0.1543139 -0.8799575 -0.9718026 0.1902343 -0.0946582 0.2323359 -0.6494616 0.2272189 -0.0913155 0.2825606 -1.6265076 -1.5156158 0.4475569 -0.1991818 0.5214647 -0.7951096 0.1230951 -0.2772789 0.1717714 -0.70781 -0.3047194 0.1959188 -0.0452201 0.1109817 0.0828529 -0.011235 -0.0914055 0.058314 0.0366757 -0.065904 0.1418879 -0.0054738 0.0970144 0.1561338 0.0438623 -0.0154205 0.0494954 0.0177121 1.5481421 -0.3781398 0.1421194 -0.5607947 0.5133729 0.0012634 0.3512061 -0.0849759 0.0631326 0.0150484 -0.071509 0.0614537 -0.0427933 -0.0122193 -0.0103267 0.0547811 -0.012156 -0.1615132 -0.0092272 -0.0591783 0.0349054 -0.0352158 -0.0146116 0.0055029 0.0407853 -0.0116208 -0.1575752 0.0761331 -0.0347501 0.0718447 -0.0494574 -0.0221345 -0.0109107 0.0704874 -0.0037381 -0.156274 -0.1020006 -0.0684187 0.0592786 0.1811423 -0.2440517 0.0116914 0.024604 -0.0396013 -0.1244438 0.0110426 -0.0499569 0.0542332 -0.1415012 0.0209663 -0.0373756 0.0609395 -0.0125388 -0.1826118 -0.023266 -0.0655144 0.0432658 -0.1403541 0.0319797 -0.0232153 0.0376059 -0.0012166 -0.1706245 0.0721052 -0.0215266 0.0738967 0.0463443 -0.1151966 0.0198014 0.0735961 -0.0017001 -0.1630922 2.8004557 -0.9879865 0.0185418 -1.1036964 1.0343132 -0.2854509 -0.3279327 -0.2662313 2.3478629 0.5905025 -0.1065642 -0.1789522 -0.094629 0.3359077 0.0856047 -0.3054956 0.1329609 0.3646762 -0.0461378 0.0993638 -0.0555554 0.054451 0.0498259 0.0076995 -0.0632213 0.0216511 0.1675574 -0.0166796 0.0999497 -0.0504119 0.0648644 0.0653256 0.0034921 -0.0468558 0.0178021 0.1650292 -0.0558858 0.053657 -0.0584955 0.0942699 0.0556979 0.0207113 -0.0604275 0.008397 0.1626157 -0.0121793 -0.0794102 -0.0626222 -0.0772073 0.0832796 -0.0216463 -0.0638634 -0.0194346 0.1721278 0.1025867 0.0178851 -0.0153374 0.0207126 -0.1133871 -0.0134478 -0.0236237 -0.0065297 0.1789622 0.1084996 0.0222182 -0.0185099 0.0098789 -0.1254696 -0.0093 -0.0204513 -0.0081769 0.176134 -0.0402483 -0.1092426 -0.0652036 -0.1021463 0.0330484 -0.0344037 -0.0675893 -0.0388671 0.1635221 0.225249 0.0763601 0.0535706 0.0740124 0.3413033 -0.0103681 0.0915154 -0.0261755 0.2996094 -0.0286925 0.0792219 -0.0391002 0.0909773 0.0779136 0.0374167 -0.0810726 0.0601684 0.0001603 -0.018434 -0.0549375 -0.0560579 0.0065 -0.0226696 -0.1087998 0.0655532 -0.1382574 -0.018542 -0.0200088 0.0013462 0.0539661 -0.0828262 -0.0684156 0.087137 0.1370849 0.0224133 0.0331744 249.7211837|9.6980171|269.4842517|26.8655673|11.039093|138.8767862 -0.000006849 0.000005503 0.000013027 0.000000537 -0.000004567 0.000017567 0.000001414 -0.000027361 -0.000002324 0.000002641 0.000000080 -0.000002516 0.000001986 0.000002590 -0.000001465 -0.000005109 -0.000011511 -0.000003784 0.000001481 0.000003153 0.000000422 -0.000001938 0.000005454 0.000001765 -0.000000828 0.000002848 -0.000000306 0.000002553 0.000005125 0.000002928 0.000001265 0.000001800 -0.000001326 -0.000002882 0.000000403 -0.000000700 -0.000001675 0.000003084 0.000000576 0.000004131 0.000010142 -0.000031366 0.000003874 0.000004051 0.000008086 0.000002489 0.000002221 -0.000001660 -0.000000973 -0.000000787 -0.000000145 0.000001383 0.000004483 -0.000000622 0.000002521 -0.000001643 -0.000000074 0.000003917 0.000001306 -0.000000343 -0.000002710 0.000002136 0.000001160 -0.000001418 0.000003280 -0.000000635 0.000000564 0.000004493 0.000001415 -0.000000934 -0.000005029 0.000001140 -0.000001889 -0.000006173 0.000000814 -0.000003551 -0.000005079 -0.000001634 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3673,-.1534,-.9553;-2.0756,-.1065,1.2208;-3.3303,.7912,-.4612;.9374,.0692,-.242;2.1793,-.5725,.0696;-.1635,-.7601,-.5807;2.2618,-1.9898,.0265;.8548,1.4852,-.2001;3.2946,.2372,.4134;-.0672,-2.1255,-.6182;1.1651,-2.7471,-.3098;1.9568,2.2356,.1376;3.187,1.6075,.4473;-2.2599,.163,.0454;-4.4304,1.2268,.3883;3.2073,-2.4657,.2642;-.0845,1.9702,-.4371;4.2361,-.2473,.6506;-.9381,-2.7135,-.8824;1.2343,-3.8285,-.3403;1.8856,3.3173,.1683;4.0461,2.2141,.712;-3.3618,.9618,-1.4556;-5.1855,1.6923,-.2438;-4.0896,1.9552,1.1285;-4.8801,.3793,.9113; Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C12H11NO2)] 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3673,-.1534,-.9553;-2.0756,-.1065,1.2208;-3.3303,.7912,-.4612;.9374,.0692,-.242;2.1793,-.5725,.0696;-.1635,-.7601,-.5807;2.2618,-1.9898,.0265;.8548,1.4852,-.2001;3.2946,.2372,.4134;-.0672,-2.1255,-.6182;1.1651,-2.7471,-.3098;1.9568,2.2356,.1376;3.187,1.6075,.4473;-2.2599,.163,.0454;-4.4304,1.2268,.3883;3.2073,-2.4657,.2642;-.0845,1.9702,-.4371;4.2361,-.2473,.6506;-.9381,-2.7135,-.8824;1.2343,-3.8285,-.3403;1.8856,3.3173,.1683;4.0461,2.2141,.712;-3.3618,.9618,-1.4556;-5.1855,1.6923,-.2438;-4.0896,1.9552,1.1285;-4.8801,.3793,.9113; 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 Carbaryl CONF1 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 411 A 396 A 396 628 411 53 53 934.8330322280 26 26 26 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 -0.0210407823 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.288999 0.000000 2.233742 2.282390 0.000000 2.422831 3.354038 4.333904 0.000000 3.715395 4.432457 5.700565 1.432145 0.000000 1.399178 2.707259 3.528403 1.419361 2.438550 0.000000 4.184143 4.877188 6.264470 2.462878 1.420376 2.786194 0.000000 2.862348 3.624994 4.250291 1.419020 2.461928 2.494687 3.755916 0.000000 4.874303 5.441444 6.705253 2.452313 1.420468 3.733767 2.485133 2.808252 0.000000 2.386035 3.390022 4.379429 2.442864 2.816283 1.369240 2.420421 3.749950 4.236511 0.000000 3.682009 4.451722 5.722842 2.826281 2.429207 2.405495 1.374484 4.245050 3.736743 1.414265 0.000000 4.236903 4.787460 5.513462 2.424151 2.817740 3.739818 4.237892 1.375333 2.420601 4.866946 5.064972 0.000000 5.080327 5.588554 6.630761 2.811062 2.431176 4.229467 3.738143 2.423484 1.374916 5.065614 4.860375 1.415587 0.000000 1.377746 1.219978 1.340489 3.211601 4.499748 2.374718 5.008115 3.392634 5.567138 3.238162 4.508402 4.699437 5.649508 0.000000 3.618382 2.831211 1.456599 5.527289 6.857590 4.805584 7.433942 5.324148 7.788123 5.593617 6.898474 6.471226 7.627143 2.441362 0.000000 5.268876 5.864342 7.339864 3.440099 2.163063 3.871035 1.084845 4.621613 2.708390 3.408354 2.139892 4.866403 4.077318 6.070300 8.484370 0.000000 2.534450 3.320547 3.453328 2.167051 3.441906 2.735245 4.626221 1.083389 3.891636 4.099707 4.881617 2.137245 3.408340 2.868927 4.485567 5.568197 0.000000 5.829704 6.339007 7.717800 3.431903 2.161885 4.597291 2.706165 3.893374 1.085123 4.863685 4.074487 3.409303 2.140624 6.537007 8.794866 2.475587 4.976759 0.000000 2.596884 3.537476 4.264108 3.416336 3.899775 2.122887 3.404335 4.616206 5.319906 1.083537 2.180080 5.823642 6.120121 3.298830 5.416330 4.308229 4.781603 5.933316 0.000000 4.544555 5.219751 6.495488 3.910213 3.415002 3.380257 2.137977 5.329059 4.619782 2.161318 1.084049 6.125645 5.829495 5.318872 7.627297 2.472938 5.947519 4.776694 2.501300 0.000000 4.887687 5.340620 5.829506 3.408447 3.902136 4.624450 5.322345 2.134210 3.395925 5.835771 6.125704 1.084472 2.166800 5.210551 6.656608 5.932873 2.462266 4.296991 6.741526 7.193404 0.000000 6.139201 6.566604 7.603449 3.895443 3.415093 5.313931 4.618044 3.398181 2.135884 6.125417 5.827253 2.166945 1.084465 6.664617 8.539951 4.775355 4.294447 2.469503 7.187893 6.747287 2.486082 0.000000 2.339205 3.155763 1.009416 4.555527 5.948406 3.736276 6.521789 4.430576 6.951636 4.592043 5.963354 5.696352 6.850176 2.026104 2.147589 7.606472 3.576954 7.976564 4.439651 6.731615 5.976684 7.819459 0.000000 4.300220 3.879753 2.073971 6.334468 7.711554 5.599060 8.312325 6.044086 8.629114 6.396367 7.748791 7.173136 8.401473 3.313873 1.089258 9.380155 5.112236 9.660711 6.153026 8.467771 7.267168 9.295677 2.308318 0.000000 4.024832 2.883652 2.111556 5.541355 6.841742 5.070429 7.557689 5.141376 7.615059 5.990250 7.196699 6.133494 7.316725 2.780810 1.092949 8.575352 4.300232 8.625375 5.981001 7.997039 6.203283 8.150517 2.862537 1.775734 0.000000 4.013440 2.863019 2.110782 5.938873 7.172799 5.076522 7.576467 5.945419 8.191062 5.637147 6.914477 7.126580 8.173282 2.768048 1.092756 8.597623 5.229412 9.141429 5.321811 7.527135 7.413453 9.115048 2.871725 1.775264 1.776423 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3375,.4349,-.8587;2.0208,.177,1.3106;3.3949,-.3279,-.4405;-.9312,-.1552,-.2465;-2.2454,.2859,.1132;.0645,.8375,-.4403;-2.4993,1.6759,.2577;-.6775,-1.5437,-.3919;-3.2579,-.6899,.3143;-.1967,2.1741,-.2976;-1.499,2.5968,.0565;-1.6839,-2.4588,-.1885;-2.9849,-2.0295,.1678;2.2502,.0937,.1153;4.5298,-.7411,.3737;-3.4983,1.9991,.5302;.3166,-1.8768,-.6652;-4.2541,-.3576,.5876;.5993,2.8919,-.4563;-1.6988,3.6564,.1689;-1.482,-3.5184,-.3007;-3.7669,-2.7643,.3248;3.4585,-.3566,-1.4475;5.3433,-1.0231,-.2936;4.2716,-1.5988,1;4.867,.0748,1.0176; 1.0964073 0.4206205 0.3269992 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= 396 RedAO= T EigKep= 1.57D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.24D-07 NBFU= 393 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.351030206633 -669.351030206593 0.000000000040 -669.351030207 2 6.665271293203e+02 -3.430522115294e+03 1.159830635646e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324275104 LenY= 11324105742 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. PT169S 2024-08-21T21:19:00.000 -19.17735 -19.10998 -14.34732 -10.33118 -10.24252 -10.20022 -10.19352 -10.19243 -10.18144 -10.18097 -10.18016 -10.17931 -10.17896 -10.17888 -10.17804 -1.12258 -1.03348 -0.94024 -0.88286 -0.83108 -0.78313 -0.75165 -0.73948 -0.71008 -0.64138 -0.62677 -0.62119 -0.59058 -0.56445 -0.52646 -0.50891 -0.50477 -0.49012 -0.47819 -0.45606 -0.45209 -0.43947 -0.43242 -0.43030 -0.41395 -0.40465 -0.39802 -0.39440 -0.38256 -0.35487 -0.34464 -0.33693 -0.32172 -0.30258 -0.29133 -0.27186 -0.25662 -0.22664 -0.05421 -0.02685 0.00397 0.00987 0.01605 0.02119 0.02989 0.03094 0.03662 0.04101 0.04190 0.05035 0.05817 0.05997 0.06931 0.07079 0.07295 0.07769 0.08248 0.09069 0.09567 0.10287 0.10789 0.11252 0.11631 0.11832 0.12610 0.13729 0.14033 0.14593 0.14867 0.15433 0.15934 0.16166 0.16379 0.17044 0.17623 0.17812 0.18509 0.18544 0.19103 0.19700 0.20295 0.20322 0.20886 0.21043 0.21495 0.21666 0.22245 0.22342 0.22599 0.23321 0.23468 0.23699 0.24135 0.24904 0.25373 0.25534 0.25924 0.26462 0.26887 0.27356 0.27814 0.28260 0.28907 0.29120 0.29570 0.30064 0.30121 0.30889 0.31917 0.32407 0.33216 0.33305 0.33695 0.34938 0.36292 0.36782 0.37030 0.38932 0.40491 0.40908 0.42400 0.43988 0.44485 0.45188 0.47231 0.47502 0.48515 0.49437 0.50771 0.51733 0.52671 0.54203 0.54554 0.55389 0.55545 0.56574 0.57211 0.57953 0.58516 0.59381 0.59648 0.60347 0.61965 0.62526 0.63012 0.63076 0.64131 0.65123 0.66278 0.66813 0.67664 0.68016 0.69241 0.70273 0.71511 0.71816 0.72144 0.72616 0.73524 0.74309 0.74810 0.75967 0.77042 0.78413 0.80519 0.81225 0.82225 0.83261 0.84281 0.85565 0.85952 0.86809 0.88614 0.88844 0.90233 0.91502 0.92726 0.93582 0.94320 0.94904 0.96724 0.98539 1.00259 1.01627 1.03231 1.05109 1.05156 1.05593 1.07098 1.07625 1.07874 1.09205 1.10985 1.12006 1.13105 1.14076 1.14764 1.16290 1.18054 1.20758 1.21437 1.22795 1.26165 1.27693 1.30678 1.33861 1.35983 1.37539 1.40289 1.43588 1.45654 1.45986 1.47588 1.48231 1.48974 1.49649 1.50374 1.51897 1.52671 1.53515 1.55856 1.56429 1.56930 1.58140 1.58352 1.61023 1.62333 1.63724 1.65494 1.65991 1.67711 1.69047 1.71166 1.74130 1.74627 1.75606 1.76596 1.77527 1.78750 1.78923 1.80203 1.80610 1.82817 1.85979 1.87359 1.88329 1.89519 1.89926 1.91122 1.91990 1.92616 1.93969 1.95564 1.96090 1.98205 1.98633 2.01173 2.01841 2.04018 2.06203 2.06932 2.07374 2.10645 2.11835 2.12677 2.15125 2.18457 2.19088 2.19785 2.22964 2.26622 2.31587 2.34174 2.36578 2.39673 2.40191 2.42696 2.43324 2.44791 2.46190 2.49073 2.50894 2.52634 2.53829 2.55897 2.59690 2.60631 2.64126 2.65089 2.66912 2.69669 2.70159 2.70339 2.71145 2.71997 2.73093 2.74632 2.74777 2.76213 2.76778 2.77112 2.77983 2.79855 2.80895 2.81247 2.82835 2.83884 2.86165 2.86627 2.88626 2.89528 2.91082 2.91775 2.93581 2.95719 2.98068 3.03398 3.06161 3.08847 3.09529 3.12505 3.12896 3.18922 3.23284 3.27804 3.33964 3.35115 3.36752 3.38045 3.39412 3.40252 3.42409 3.48441 3.52718 3.53817 3.57364 3.60256 3.63427 3.66109 3.68721 3.75321 3.78284 3.82344 3.87081 3.94173 4.03193 4.03922 4.05399 4.09755 4.12033 4.18803 4.24321 4.37508 4.82058 4.82548 4.83843 4.90069 5.08007 5.15084 5.20176 5.43965 5.74476 5.90636 23.54046 23.80036 23.85390 23.89814 23.92635 23.94933 23.97441 24.00561 24.11406 24.12427 24.18538 24.19313 35.60802 49.94922 50.01974 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.111097 -0.387202 -0.360663 0.383708 0.453245 -0.400955 -0.201358 -0.107940 -0.000383 0.330345 -0.384700 -0.515140 -0.388768 0.002664 -0.279306 0.154393 0.158875 0.156688 0.158860 0.165300 0.160049 0.160849 0.335494 0.165570 0.177064 0.174409 -0.00000 1.6193 -0.9168 -2.9064 3.4510 -59.2831 -75.5406 -95.8533 -4.5214 -10.9358 0.7852 17.6093 1.3517 -18.9610 -4.5214 -10.9358 0.7852 90.8740 5.1478 -11.5500 -2.7644 -20.6118 -8.8235 17.0564 -2.8773 -0.1221 -0.3246 -2487.9904 -1058.5678 -256.2389 -83.6687 -114.8893 12.0924 5.6630 -31.6277 0.3830 -661.4900 -571.8435 -266.2694 7.8558 -11.5015 -13.9051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-21T00:00:00.000 0 Wavefunction Carbaryl CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-669.3510302 RMSD=4.609e-09 Dipole=-0.5573696,0.5851038,-1.0910838 Quadrupole=11.6577811,2.1360739,-13.793855,-5.774101,8.0252714,0.4492155 PG=C01 [X(C12H11N1O2)] 0 -1.3672920458 -0.1533548788 -0.9552856715 0 -2.0756455371 -0.106535812 1.2208489039 0 -3.3302762872 0.7911946777 -0.4611991634 0 0.9374444627 0.0692275201 -0.2420126406 0 2.1792616649 -0.5724988272 0.06962252 0 -0.1634673096 -0.7601476811 -0.5807101339 0 2.261835367 -1.9898162477 0.0264968635 0 0.8548333082 1.4852218607 -0.2001301242 0 3.2945688837 0.2372091924 0.4134143299 0 -0.067190403 -2.1254835204 -0.6182285206 0 1.1651450319 -2.7470508779 -0.3097672213 0 1.956810838 2.235623324 0.137633443 0 3.1870255261 1.6074931878 0.4473290179 0 -2.2598957215 0.1630444669 0.045381082 0 -4.4303832128 1.2268257171 0.388313742 0 3.2073317368 -2.4656592924 0.2641915112 0 -0.0845280035 1.9701829141 -0.4370786777 0 4.2360864133 -0.2473477694 0.6505679497 0 -0.9381237291 -2.7134921218 -0.8823763733 0 1.234319806 -3.8284597003 -0.3403090745 0 1.8856168958 3.3173207438 0.168316381 0 4.046132651 2.2140715493 0.7120216975 0 -3.3617824347 0.9618033425 -1.4555939409 0 -5.1855454584 1.6923335713 -0.2437585008 0 -4.0896197459 1.9552176025 1.1284918665 0 -4.8801140741 0.379266798 0.9112874264 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C12H11NO2)] 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3673,-.1534,-.9553;-2.0756,-.1065,1.2208;-3.3303,.7912,-.4612;.9374,.0692,-.242;2.1793,-.5725,.0696;-.1635,-.7601,-.5807;2.2618,-1.9898,.0265;.8548,1.4852,-.2001;3.2946,.2372,.4134;-.0672,-2.1255,-.6182;1.1651,-2.7471,-.3098;1.9568,2.2356,.1376;3.187,1.6075,.4473;-2.2599,.163,.0454;-4.4304,1.2268,.3883;3.2073,-2.4657,.2642;-.0845,1.9702,-.4371;4.2361,-.2473,.6506;-.9381,-2.7135,-.8824;1.2343,-3.8285,-.3403;1.8856,3.3173,.1683;4.0461,2.2141,.712;-3.3618,.9618,-1.4556;-5.1855,1.6923,-.2438;-4.0896,1.9552,1.1285;-4.8801,.3793,.9113; 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 Carbaryl CONF1 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 411 A 396 A 396 628 411 53 53 934.8330322280 26 26 26 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 -0.0210407823 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.288999 0.000000 2.233742 2.282390 0.000000 2.422831 3.354038 4.333904 0.000000 3.715395 4.432457 5.700565 1.432145 0.000000 1.399178 2.707259 3.528403 1.419361 2.438550 0.000000 4.184143 4.877188 6.264470 2.462878 1.420376 2.786194 0.000000 2.862348 3.624994 4.250291 1.419020 2.461928 2.494687 3.755916 0.000000 4.874303 5.441444 6.705253 2.452313 1.420468 3.733767 2.485133 2.808252 0.000000 2.386035 3.390022 4.379429 2.442864 2.816283 1.369240 2.420421 3.749950 4.236511 0.000000 3.682009 4.451722 5.722842 2.826281 2.429207 2.405495 1.374484 4.245050 3.736743 1.414265 0.000000 4.236903 4.787460 5.513462 2.424151 2.817740 3.739818 4.237892 1.375333 2.420601 4.866946 5.064972 0.000000 5.080327 5.588554 6.630761 2.811062 2.431176 4.229467 3.738143 2.423484 1.374916 5.065614 4.860375 1.415587 0.000000 1.377746 1.219978 1.340489 3.211601 4.499748 2.374718 5.008115 3.392634 5.567138 3.238162 4.508402 4.699437 5.649508 0.000000 3.618382 2.831211 1.456599 5.527289 6.857590 4.805584 7.433942 5.324148 7.788123 5.593617 6.898474 6.471226 7.627143 2.441362 0.000000 5.268876 5.864342 7.339864 3.440099 2.163063 3.871035 1.084845 4.621613 2.708390 3.408354 2.139892 4.866403 4.077318 6.070300 8.484370 0.000000 2.534450 3.320547 3.453328 2.167051 3.441906 2.735245 4.626221 1.083389 3.891636 4.099707 4.881617 2.137245 3.408340 2.868927 4.485567 5.568197 0.000000 5.829704 6.339007 7.717800 3.431903 2.161885 4.597291 2.706165 3.893374 1.085123 4.863685 4.074487 3.409303 2.140624 6.537007 8.794866 2.475587 4.976759 0.000000 2.596884 3.537476 4.264108 3.416336 3.899775 2.122887 3.404335 4.616206 5.319906 1.083537 2.180080 5.823642 6.120121 3.298830 5.416330 4.308229 4.781603 5.933316 0.000000 4.544555 5.219751 6.495488 3.910213 3.415002 3.380257 2.137977 5.329059 4.619782 2.161318 1.084049 6.125645 5.829495 5.318872 7.627297 2.472938 5.947519 4.776694 2.501300 0.000000 4.887687 5.340620 5.829506 3.408447 3.902136 4.624450 5.322345 2.134210 3.395925 5.835771 6.125704 1.084472 2.166800 5.210551 6.656608 5.932873 2.462266 4.296991 6.741526 7.193404 0.000000 6.139201 6.566604 7.603449 3.895443 3.415093 5.313931 4.618044 3.398181 2.135884 6.125417 5.827253 2.166945 1.084465 6.664617 8.539951 4.775355 4.294447 2.469503 7.187893 6.747287 2.486082 0.000000 2.339205 3.155763 1.009416 4.555527 5.948406 3.736276 6.521789 4.430576 6.951636 4.592043 5.963354 5.696352 6.850176 2.026104 2.147589 7.606472 3.576954 7.976564 4.439651 6.731615 5.976684 7.819459 0.000000 4.300220 3.879753 2.073971 6.334468 7.711554 5.599060 8.312325 6.044086 8.629114 6.396367 7.748791 7.173136 8.401473 3.313873 1.089258 9.380155 5.112236 9.660711 6.153026 8.467771 7.267168 9.295677 2.308318 0.000000 4.024832 2.883652 2.111556 5.541355 6.841742 5.070429 7.557689 5.141376 7.615059 5.990250 7.196699 6.133494 7.316725 2.780810 1.092949 8.575352 4.300232 8.625375 5.981001 7.997039 6.203283 8.150517 2.862537 1.775734 0.000000 4.013440 2.863019 2.110782 5.938873 7.172799 5.076522 7.576467 5.945419 8.191062 5.637147 6.914477 7.126580 8.173282 2.768048 1.092756 8.597623 5.229412 9.141429 5.321811 7.527135 7.413453 9.115048 2.871725 1.775264 1.776423 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3375,.4349,-.8587;2.0208,.177,1.3106;3.3949,-.3279,-.4405;-.9312,-.1552,-.2465;-2.2454,.2859,.1132;.0645,.8375,-.4403;-2.4993,1.6759,.2577;-.6775,-1.5437,-.3919;-3.2579,-.6899,.3143;-.1967,2.1741,-.2976;-1.499,2.5968,.0565;-1.6839,-2.4588,-.1885;-2.9849,-2.0295,.1678;2.2502,.0937,.1153;4.5298,-.7411,.3737;-3.4983,1.9991,.5302;.3166,-1.8768,-.6652;-4.2541,-.3576,.5876;.5993,2.8919,-.4563;-1.6988,3.6564,.1689;-1.482,-3.5184,-.3007;-3.7669,-2.7643,.3248;3.4585,-.3566,-1.4475;5.3433,-1.0231,-.2936;4.2716,-1.5988,1;4.867,.0748,1.0176; 1.0964073 0.4206205 0.3269992 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= 396 RedAO= T EigKep= 1.57D-06 NBF= 396 NBsUse= 393 1.00D-06 EigRej= 9.24D-07 NBFU= 393 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= 411 411 411 411 411 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.351030206633 -669.351030207 1 6.665271297023e+02 -3.430522110522e+03 1.159830630492e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324275104 LenY= 11324105742 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 4.2379 292.56 0.1245 0.000 52 55 -0.12806 53 54 0.69190 -669.195289368 2 Singlet-A 4.4118 281.03 0.0014 0.000 52 54 0.47893 53 55 0.51802 3 Singlet-A 5.2959 234.11 0.0134 0.000 51 54 0.69530 4 Singlet-A 5.4957 225.60 1.0348 0.000 50 54 -0.22015 51 54 0.10389 52 54 0.43809 53 55 -0.41044 53 57 -0.26258 5 Singlet-A 5.5795 222.21 0.3369 0.000 50 54 0.39344 52 54 0.24066 53 55 -0.22343 53 56 0.16921 53 57 0.43967 6 Singlet-A 5.6064 221.15 0.0254 0.000 53 56 0.64209 53 57 -0.17804 53 58 -0.19161 7 Singlet-A 5.9254 209.24 0.0660 0.000 49 54 -0.32257 50 54 -0.30604 52 55 0.23477 53 56 0.15692 53 57 0.27498 53 58 0.35335 8 Singlet-A 5.9508 208.35 0.0941 0.000 49 54 0.26178 52 55 -0.33742 53 56 0.12984 53 58 0.49971 53 59 -0.13760 9 Singlet-A 5.9724 207.60 0.1758 0.000 49 54 0.25894 50 54 0.24237 52 55 0.53578 53 57 -0.13572 53 58 0.15490 10 Singlet-A 6.0618 204.53 0.0017 0.000 49 54 0.19740 53 57 0.10220 53 58 0.10306 53 59 0.64198 PT4780.700S 2024-08-21T21:29:07.000 -19.17735 -19.10998 -14.34732 -10.33118 -10.24252 -10.20022 -10.19352 -10.19243 -10.18144 -10.18097 -10.18016 -10.17931 -10.17896 -10.17888 -10.17804 -1.12258 -1.03348 -0.94024 -0.88286 -0.83108 -0.78313 -0.75165 -0.73948 -0.71008 -0.64138 -0.62677 -0.62119 -0.59058 -0.56445 -0.52646 -0.50891 -0.50477 -0.49012 -0.47819 -0.45606 -0.45209 -0.43947 -0.43242 -0.43030 -0.41395 -0.40465 -0.39802 -0.39440 -0.38256 -0.35487 -0.34464 -0.33693 -0.32172 -0.30258 -0.29133 -0.27186 -0.25662 -0.22664 -0.05421 -0.02685 0.00397 0.00987 0.01605 0.02119 0.02989 0.03094 0.03662 0.04101 0.04190 0.05035 0.05817 0.05997 0.06931 0.07079 0.07295 0.07769 0.08248 0.09069 0.09567 0.10287 0.10789 0.11252 0.11631 0.11832 0.12610 0.13729 0.14033 0.14593 0.14867 0.15433 0.15934 0.16166 0.16379 0.17044 0.17623 0.17812 0.18509 0.18544 0.19103 0.19700 0.20295 0.20322 0.20886 0.21043 0.21495 0.21666 0.22245 0.22342 0.22599 0.23321 0.23468 0.23699 0.24135 0.24904 0.25373 0.25534 0.25924 0.26462 0.26887 0.27356 0.27814 0.28260 0.28907 0.29120 0.29570 0.30064 0.30121 0.30889 0.31917 0.32407 0.33216 0.33305 0.33695 0.34938 0.36292 0.36782 0.37030 0.38932 0.40491 0.40908 0.42400 0.43988 0.44485 0.45188 0.47231 0.47502 0.48515 0.49437 0.50771 0.51733 0.52671 0.54203 0.54554 0.55389 0.55545 0.56574 0.57211 0.57953 0.58516 0.59381 0.59648 0.60347 0.61965 0.62526 0.63012 0.63076 0.64131 0.65123 0.66278 0.66813 0.67664 0.68016 0.69241 0.70273 0.71511 0.71816 0.72144 0.72616 0.73524 0.74309 0.74810 0.75967 0.77042 0.78413 0.80519 0.81225 0.82225 0.83261 0.84281 0.85565 0.85952 0.86809 0.88614 0.88844 0.90233 0.91502 0.92726 0.93582 0.94320 0.94904 0.96724 0.98539 1.00259 1.01627 1.03231 1.05109 1.05156 1.05593 1.07098 1.07625 1.07874 1.09205 1.10985 1.12006 1.13105 1.14076 1.14764 1.16290 1.18054 1.20758 1.21437 1.22795 1.26165 1.27693 1.30678 1.33861 1.35983 1.37539 1.40289 1.43588 1.45654 1.45986 1.47588 1.48231 1.48974 1.49649 1.50374 1.51897 1.52671 1.53515 1.55856 1.56429 1.56930 1.58140 1.58352 1.61023 1.62333 1.63724 1.65494 1.65991 1.67711 1.69047 1.71166 1.74130 1.74627 1.75606 1.76596 1.77527 1.78750 1.78923 1.80203 1.80610 1.82817 1.85979 1.87359 1.88329 1.89519 1.89926 1.91122 1.91990 1.92616 1.93969 1.95564 1.96090 1.98205 1.98633 2.01173 2.01841 2.04018 2.06203 2.06932 2.07374 2.10645 2.11835 2.12677 2.15125 2.18457 2.19088 2.19785 2.22964 2.26622 2.31587 2.34174 2.36578 2.39673 2.40191 2.42696 2.43324 2.44791 2.46190 2.49073 2.50894 2.52634 2.53829 2.55897 2.59690 2.60631 2.64126 2.65089 2.66912 2.69669 2.70159 2.70339 2.71145 2.71997 2.73093 2.74632 2.74777 2.76213 2.76778 2.77112 2.77983 2.79855 2.80895 2.81247 2.82835 2.83884 2.86165 2.86627 2.88626 2.89528 2.91082 2.91775 2.93581 2.95719 2.98068 3.03398 3.06161 3.08847 3.09529 3.12505 3.12896 3.18922 3.23284 3.27804 3.33964 3.35115 3.36752 3.38045 3.39412 3.40252 3.42409 3.48441 3.52718 3.53817 3.57364 3.60256 3.63427 3.66109 3.68721 3.75321 3.78284 3.82344 3.87081 3.94173 4.03193 4.03922 4.05399 4.09755 4.12033 4.18803 4.24321 4.37508 4.82058 4.82548 4.83843 4.90069 5.08007 5.15084 5.20176 5.43965 5.74476 5.90636 23.54046 23.80036 23.85390 23.89814 23.92635 23.94933 23.97441 24.00561 24.11406 24.12427 24.18538 24.19313 35.60802 49.94922 50.01974 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.111097 -0.387203 -0.360662 0.383708 0.453245 -0.400956 -0.201358 -0.107940 -0.000383 0.330345 -0.384700 -0.515140 -0.388768 0.002664 -0.279306 0.154393 0.158875 0.156688 0.158860 0.165300 0.160049 0.160849 0.335494 0.165570 0.177064 0.174409 -0.00000 1.6193 -0.9168 -2.9064 3.4510 -59.2830 -75.5406 -95.8533 -4.5214 -10.9358 0.7852 17.6093 1.3517 -18.9610 -4.5214 -10.9358 0.7852 90.8740 5.1478 -11.5500 -2.7644 -20.6118 -8.8235 17.0564 -2.8773 -0.1221 -0.3246 -2487.9903 -1058.5678 -256.2389 -83.6687 -114.8893 12.0924 5.6630 -31.6277 0.3830 -661.4900 -571.8435 -266.2693 7.8558 -11.5015 -13.9051 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-21T00:00:00.000 0 Electronic spectrum Carbaryl CONF1 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-669.3510302 RMSD=7.301e-09 PG=C01 [X(C12H11N1O2)] 0 -1.3672920458 -0.1533548788 -0.9552856715 0 -2.0756455371 -0.106535812 1.2208489039 0 -3.3302762872 0.7911946777 -0.4611991634 0 0.9374444627 0.0692275201 -0.2420126406 0 2.1792616649 -0.5724988272 0.06962252 0 -0.1634673096 -0.7601476811 -0.5807101339 0 2.261835367 -1.9898162477 0.0264968635 0 0.8548333082 1.4852218607 -0.2001301242 0 3.2945688837 0.2372091924 0.4134143299 0 -0.067190403 -2.1254835204 -0.6182285206 0 1.1651450319 -2.7470508779 -0.3097672213 0 1.956810838 2.235623324 0.137633443 0 3.1870255261 1.6074931878 0.4473290179 0 -2.2598957215 0.1630444669 0.045381082 0 -4.4303832128 1.2268257171 0.388313742 0 3.2073317368 -2.4656592924 0.2641915112 0 -0.0845280035 1.9701829141 -0.4370786777 0 4.2360864133 -0.2473477694 0.6505679497 0 -0.9381237291 -2.7134921218 -0.8823763733 0 1.234319806 -3.8284597003 -0.3403090745 0 1.8856168958 3.3173207438 0.168316381 0 4.046132651 2.2140715493 0.7120216975 0 -3.3617824347 0.9618033425 -1.4555939409 0 -5.1855454584 1.6923335713 -0.2437585008 0 -4.0896197459 1.9552176025 1.1284918665 0 -4.8801140741 0.379266798 0.9112874264 Gaussian 16 21-Aug-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 72 C1[X(C12H11NO2)] 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.3673,-.1534,-.9553;-2.0756,-.1065,1.2208;-3.3303,.7912,-.4612;.9374,.0692,-.242;2.1793,-.5725,.0696;-.1635,-.7601,-.5807;2.2618,-1.9898,.0265;.8548,1.4852,-.2001;3.2946,.2372,.4134;-.0672,-2.1255,-.6182;1.1651,-2.7471,-.3098;1.9568,2.2356,.1376;3.187,1.6075,.4473;-2.2599,.163,.0454;-4.4304,1.2268,.3883;3.2073,-2.4657,.2642;-.0845,1.9702,-.4371;4.2361,-.2473,.6506;-.9381,-2.7135,-.8824;1.2343,-3.8285,-.3403;1.8856,3.3173,.1683;4.0461,2.2141,.712;-3.3618,.9618,-1.4556;-5.1855,1.6923,-.2438;-4.0896,1.9552,1.1285;-4.8801,.3793,.9113; 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 Carbaryl CONF1 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 774 A 684 A 684 991 774 53 53 934.8330322280 26 26 26 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 -0.0210407823 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 2.288999 0.000000 2.233742 2.282390 0.000000 2.422831 3.354038 4.333904 0.000000 3.715395 4.432457 5.700565 1.432145 0.000000 1.399178 2.707259 3.528403 1.419361 2.438550 0.000000 4.184143 4.877188 6.264470 2.462878 1.420376 2.786194 0.000000 2.862348 3.624994 4.250291 1.419020 2.461928 2.494687 3.755916 0.000000 4.874303 5.441444 6.705253 2.452313 1.420468 3.733767 2.485133 2.808252 0.000000 2.386035 3.390022 4.379429 2.442864 2.816283 1.369240 2.420421 3.749950 4.236511 0.000000 3.682009 4.451722 5.722842 2.826281 2.429207 2.405495 1.374484 4.245050 3.736743 1.414265 0.000000 4.236903 4.787460 5.513462 2.424151 2.817740 3.739818 4.237892 1.375333 2.420601 4.866946 5.064972 0.000000 5.080327 5.588554 6.630761 2.811062 2.431176 4.229467 3.738143 2.423484 1.374916 5.065614 4.860375 1.415587 0.000000 1.377746 1.219978 1.340489 3.211601 4.499748 2.374718 5.008115 3.392634 5.567138 3.238162 4.508402 4.699437 5.649508 0.000000 3.618382 2.831211 1.456599 5.527289 6.857590 4.805584 7.433942 5.324148 7.788123 5.593617 6.898474 6.471226 7.627143 2.441362 0.000000 5.268876 5.864342 7.339864 3.440099 2.163063 3.871035 1.084845 4.621613 2.708390 3.408354 2.139892 4.866403 4.077318 6.070300 8.484370 0.000000 2.534450 3.320547 3.453328 2.167051 3.441906 2.735245 4.626221 1.083389 3.891636 4.099707 4.881617 2.137245 3.408340 2.868927 4.485567 5.568197 0.000000 5.829704 6.339007 7.717800 3.431903 2.161885 4.597291 2.706165 3.893374 1.085123 4.863685 4.074487 3.409303 2.140624 6.537007 8.794866 2.475587 4.976759 0.000000 2.596884 3.537476 4.264108 3.416336 3.899775 2.122887 3.404335 4.616206 5.319906 1.083537 2.180080 5.823642 6.120121 3.298830 5.416330 4.308229 4.781603 5.933316 0.000000 4.544555 5.219751 6.495488 3.910213 3.415002 3.380257 2.137977 5.329059 4.619782 2.161318 1.084049 6.125645 5.829495 5.318872 7.627297 2.472938 5.947519 4.776694 2.501300 0.000000 4.887687 5.340620 5.829506 3.408447 3.902136 4.624450 5.322345 2.134210 3.395925 5.835771 6.125704 1.084472 2.166800 5.210551 6.656608 5.932873 2.462266 4.296991 6.741526 7.193404 0.000000 6.139201 6.566604 7.603449 3.895443 3.415093 5.313931 4.618044 3.398181 2.135884 6.125417 5.827253 2.166945 1.084465 6.664617 8.539951 4.775355 4.294447 2.469503 7.187893 6.747287 2.486082 0.000000 2.339205 3.155763 1.009416 4.555527 5.948406 3.736276 6.521789 4.430576 6.951636 4.592043 5.963354 5.696352 6.850176 2.026104 2.147589 7.606472 3.576954 7.976564 4.439651 6.731615 5.976684 7.819459 0.000000 4.300220 3.879753 2.073971 6.334468 7.711554 5.599060 8.312325 6.044086 8.629114 6.396367 7.748791 7.173136 8.401473 3.313873 1.089258 9.380155 5.112236 9.660711 6.153026 8.467771 7.267168 9.295677 2.308318 0.000000 4.024832 2.883652 2.111556 5.541355 6.841742 5.070429 7.557689 5.141376 7.615059 5.990250 7.196699 6.133494 7.316725 2.780810 1.092949 8.575352 4.300232 8.625375 5.981001 7.997039 6.203283 8.150517 2.862537 1.775734 0.000000 4.013440 2.863019 2.110782 5.938873 7.172799 5.076522 7.576467 5.945419 8.191062 5.637147 6.914477 7.126580 8.173282 2.768048 1.092756 8.597623 5.229412 9.141429 5.321811 7.527135 7.413453 9.115048 2.871725 1.775264 1.776423 0.000000 C12H11NO2 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 0 190.13389999999993 AuxInfo=1/0/N:4;5;6;7;8;9;10;11;12;13;14;15;3;1;2;16;17;18;19;20;21;22;23;24;25;26/rA:26nO0O0N0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;/rC:1.3375,.4349,-.8587;2.0208,.177,1.3106;3.3949,-.3279,-.4405;-.9312,-.1552,-.2465;-2.2454,.2859,.1132;.0645,.8375,-.4403;-2.4993,1.6759,.2577;-.6775,-1.5437,-.3919;-3.2579,-.6899,.3143;-.1967,2.1741,-.2976;-1.499,2.5968,.0565;-1.6839,-2.4588,-.1885;-2.9849,-2.0295,.1678;2.2502,.0937,.1153;4.5298,-.7411,.3737;-3.4983,1.9991,.5302;.3166,-1.8768,-.6652;-4.2541,-.3576,.5876;.5993,2.8919,-.4563;-1.6988,3.6564,.1689;-1.482,-3.5184,-.3007;-3.7669,-2.7643,.3248;3.4585,-.3566,-1.4475;5.3433,-1.0231,-.2936;4.2716,-1.5988,1;4.867,.0748,1.0176; 1.0964073 0.4206205 0.3269992 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= 684 RedAO= T EigKep= 1.15D-06 NBF= 684 NBsUse= 680 1.00D-06 EigRej= 8.93D-07 NBFU= 680 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= 771 771 771 771 771 MxSgAt= 26 MxSgA2= 26. 1 Closed 1 1 1 -669.354536218314 -669.398042791460 -0.043506573146 -669.398056568472 -0.000013777011 -669.398239432730 -0.000182864258 -669.398251424635 -0.000011991905 -669.398254501176 -0.000003076540 -669.398254654913 -0.000000153738 -669.398254666396 -0.000000011482 -669.398254667631 -0.000000001235 -669.398254667735 -0.000000000104 -669.398254667727 0.000000000008 -669.398254668 11 6.662998926202e+02 -3.430534191676e+03 1.160022724268e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323409368 LenY= 11322809518 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. PT4208.600S 2024-08-21T21:38:01.000 -19.17661 -19.10822 -14.34578 -10.32756 -10.24050 -10.19846 -10.19195 -10.19105 -10.17979 -10.17926 -10.17868 -10.17784 -10.17742 -10.17727 -10.17662 -1.11863 -1.02962 -0.93785 -0.88071 -0.82908 -0.78102 -0.74985 -0.73748 -0.70834 -0.63946 -0.62507 -0.61940 -0.58861 -0.56254 -0.52494 -0.50751 -0.50331 -0.48850 -0.47708 -0.45446 -0.45066 -0.43821 -0.43082 -0.42900 -0.41283 -0.40333 -0.39723 -0.39384 -0.38120 -0.35349 -0.34323 -0.33660 -0.32071 -0.30144 -0.29080 -0.27155 -0.25620 -0.22611 -0.05409 -0.02700 0.00277 0.00943 0.01466 0.01950 0.02992 0.03141 0.03503 0.03961 0.04048 0.04932 0.05686 0.05853 0.06810 0.06950 0.07132 0.07697 0.08072 0.08927 0.09391 0.10154 0.10575 0.11015 0.11377 0.11636 0.12408 0.13453 0.13826 0.14370 0.14634 0.15181 0.15617 0.15836 0.16104 0.16627 0.17146 0.17480 0.17901 0.18079 0.18686 0.19223 0.19735 0.19782 0.20375 0.20577 0.20807 0.21202 0.21313 0.21934 0.22084 0.22473 0.22801 0.22974 0.23192 0.24150 0.24584 0.24807 0.25154 0.25382 0.26182 0.26430 0.27020 0.27501 0.27800 0.28296 0.28600 0.28980 0.29459 0.30037 0.30155 0.31066 0.31675 0.32030 0.32457 0.33422 0.33916 0.33998 0.34275 0.34780 0.35679 0.35733 0.36807 0.37664 0.37802 0.38601 0.39369 0.39557 0.40966 0.41278 0.41883 0.42419 0.42789 0.43551 0.43903 0.45023 0.45240 0.45435 0.46521 0.46796 0.47030 0.48079 0.48359 0.48786 0.49289 0.49411 0.49873 0.51240 0.52339 0.53386 0.53586 0.54219 0.54527 0.55146 0.55443 0.56104 0.56628 0.56950 0.58217 0.58303 0.58720 0.59532 0.59896 0.60052 0.60658 0.61359 0.62026 0.62195 0.63125 0.63328 0.64140 0.64587 0.64923 0.65817 0.66216 0.66694 0.66827 0.67767 0.68176 0.68635 0.69566 0.70118 0.70284 0.70703 0.72099 0.72819 0.73632 0.74441 0.74833 0.75949 0.76466 0.77565 0.78397 0.78798 0.79321 0.79592 0.80490 0.81682 0.83163 0.83279 0.84110 0.84915 0.85895 0.86920 0.87427 0.88058 0.89101 0.89179 0.89744 0.90106 0.91696 0.91999 0.94155 0.95047 0.97456 0.97820 0.99238 0.99614 1.00890 1.01248 1.01806 1.02328 1.02921 1.04403 1.05369 1.05466 1.05818 1.06945 1.08484 1.09034 1.09852 1.10086 1.11082 1.11656 1.12331 1.13257 1.14133 1.14540 1.15464 1.16763 1.17307 1.17697 1.18221 1.18548 1.19158 1.20052 1.21187 1.21616 1.23089 1.23438 1.23700 1.23922 1.24099 1.25059 1.25866 1.26150 1.26702 1.27147 1.28088 1.28421 1.28692 1.30565 1.30816 1.31815 1.32190 1.33110 1.33647 1.34205 1.34743 1.35620 1.36051 1.37594 1.38622 1.39640 1.39840 1.41240 1.41731 1.42130 1.43097 1.44582 1.44760 1.45531 1.46172 1.46926 1.48019 1.49055 1.49404 1.49983 1.50372 1.50648 1.51429 1.52513 1.53467 1.54292 1.54643 1.55371 1.56403 1.57041 1.59185 1.59874 1.61761 1.63297 1.63589 1.64447 1.68085 1.69268 1.69843 1.72028 1.73381 1.74488 1.76304 1.77841 1.79160 1.80303 1.82270 1.83701 1.84981 1.86199 1.86370 1.88985 1.90006 1.92221 1.93287 1.95164 1.96509 1.96628 1.97117 1.98159 1.98558 2.02000 2.03567 2.05105 2.06290 2.06862 2.08273 2.10012 2.10115 2.10776 2.12220 2.13331 2.15752 2.16855 2.19020 2.20280 2.22349 2.26771 2.28155 2.30989 2.31882 2.32955 2.35879 2.37813 2.39197 2.41541 2.41892 2.43388 2.44456 2.45097 2.45451 2.47985 2.49843 2.53126 2.55848 2.56921 2.57390 2.61327 2.63150 2.63772 2.66941 2.67695 2.70560 2.71789 2.73129 2.73405 2.74800 2.75686 2.77012 2.78317 2.79279 2.80088 2.82172 2.82816 2.83388 2.84367 2.84459 2.86073 2.86770 2.87615 2.88105 2.88952 2.89457 2.90321 2.90676 2.91983 2.92633 2.92908 2.94354 2.94809 2.96302 2.98953 2.99889 3.01655 3.02393 3.02561 3.05589 3.06841 3.08042 3.11095 3.12442 3.13253 3.14527 3.15434 3.15607 3.17230 3.17707 3.18645 3.20008 3.23197 3.25311 3.25833 3.27268 3.28052 3.29193 3.30130 3.31900 3.32319 3.33529 3.34477 3.35007 3.35785 3.37972 3.38892 3.39616 3.39679 3.41130 3.42084 3.42849 3.44457 3.46213 3.48411 3.49725 3.51056 3.52564 3.52993 3.54483 3.56507 3.56888 3.58238 3.59176 3.60657 3.62622 3.63090 3.64400 3.65607 3.66012 3.67098 3.68716 3.70146 3.72954 3.73408 3.75091 3.76816 3.77953 3.78955 3.79670 3.80626 3.81591 3.83325 3.84094 3.85397 3.87313 3.87577 3.92894 3.94478 3.98587 4.01569 4.05473 4.06524 4.07032 4.08226 4.12035 4.14430 4.15526 4.17470 4.18670 4.19874 4.21413 4.21465 4.22194 4.24036 4.24286 4.26801 4.28137 4.28383 4.29497 4.30144 4.30763 4.32660 4.32764 4.33938 4.35758 4.39409 4.41216 4.41940 4.42720 4.43286 4.43951 4.45271 4.45792 4.47222 4.48025 4.50276 4.52267 4.54087 4.55805 4.56751 4.58289 4.60786 4.63265 4.64379 4.65735 4.68789 4.69691 4.72377 4.74121 4.75669 4.77529 4.79481 4.80844 4.87066 4.90410 4.92051 4.96130 4.98914 5.01785 5.03792 5.10818 5.13123 5.16229 5.19573 5.25443 5.27562 5.32320 5.33985 5.38843 5.40689 5.45985 5.51227 5.54035 5.56806 5.59532 5.60858 5.65137 5.68594 5.73510 5.75495 5.80290 5.84375 5.90603 5.91916 5.92926 5.97869 5.98280 6.03565 6.06756 6.12400 6.15265 6.17650 6.28131 6.28999 6.39926 6.52446 6.65506 6.67250 6.79559 6.98780 7.08000 7.09690 7.10008 7.12761 7.13776 7.14692 7.16694 7.18243 7.25705 7.26421 7.28121 7.29077 7.29471 7.31875 7.32761 7.33968 7.36110 7.37533 7.40165 7.40670 7.43182 7.45430 7.46261 7.48604 7.50736 7.51960 7.52720 7.55800 7.58824 7.61914 7.64654 7.67209 7.71261 7.74867 7.85937 7.86518 7.87267 7.91031 7.93287 7.94481 7.95044 7.97778 7.99140 8.01200 8.05695 8.06273 8.10984 8.16434 8.19261 8.20929 8.25045 8.25509 8.32697 8.42661 8.44188 8.47976 8.49490 8.54164 8.67345 9.31651 9.44144 10.36389 10.60768 10.79266 11.18824 11.33898 14.40094 14.44317 14.46955 14.47607 14.62301 14.68863 14.83776 14.97068 15.13251 15.18597 23.98531 24.36130 24.41121 24.82961 24.93971 25.13045 25.21187 25.28490 25.44564 25.47687 25.69244 25.82897 36.16081 50.25069 50.49228 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 O O N C C C C C C C C C C C C H H H H H H H H H H H -0.724417 -0.794065 -0.846026 0.202535 0.495454 0.317644 -0.365955 -0.000145 -0.062838 -0.142592 -0.169980 -0.398986 -0.378377 1.130898 -0.076822 0.149098 0.166824 0.148352 0.151726 0.154060 0.151546 0.152432 0.264979 0.153275 0.162717 0.158663 -0.00000 1.6371 -0.9060 -2.9764 3.5156 -59.8125 -75.7138 -95.3430 -4.3581 -10.9739 0.7280 17.1439 1.2426 -18.3866 -4.3581 -10.9739 0.7280 90.6433 4.9454 -11.7275 -2.1551 -20.1991 -9.7608 16.8744 -2.7149 -0.1857 -0.2572 -2502.9550 -1063.2070 -254.6415 -80.7500 -115.7046 12.3929 5.3053 -31.7498 0.2086 -663.0879 -571.3031 -265.3740 8.0697 -11.3131 -13.3404 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTIDUENYA ALCAMI 2024-08-21T00:00:00.000 0 Single Point Carbaryl CONF1octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-669.3982547 RMSD=7.047e-09 Dipole=-0.5640331,0.5854455,-1.1190277 Quadrupole=11.3429742,2.0208094,-13.3637836,-5.6289372,8.0573101,0.4188984 PG=C01 [X(C12H11N1O2)] 0 -1.3672920458 -0.1533548788 -0.9552856715 0 -2.0756455371 -0.106535812 1.2208489039 0 -3.3302762872 0.7911946777 -0.4611991634 0 0.9374444627 0.0692275201 -0.2420126406 0 2.1792616649 -0.5724988272 0.06962252 0 -0.1634673096 -0.7601476811 -0.5807101339 0 2.261835367 -1.9898162477 0.0264968635 0 0.8548333082 1.4852218607 -0.2001301242 0 3.2945688837 0.2372091924 0.4134143299 0 -0.067190403 -2.1254835204 -0.6182285206 0 1.1651450319 -2.7470508779 -0.3097672213 0 1.956810838 2.235623324 0.137633443 0 3.1870255261 1.6074931878 0.4473290179 0 -2.2598957215 0.1630444669 0.045381082 0 -4.4303832128 1.2268257171 0.388313742 0 3.2073317368 -2.4656592924 0.2641915112 0 -0.0845280035 1.9701829141 -0.4370786777 0 4.2360864133 -0.2473477694 0.6505679497 0 -0.9381237291 -2.7134921218 -0.8823763733 0 1.234319806 -3.8284597003 -0.3403090745 0 1.8856168958 3.3173207438 0.168316381 0 4.046132651 2.2140715493 0.7120216975 0 -3.3617824347 0.9618033425 -1.4555939409 0 -5.1855454584 1.6923335713 -0.2437585008 0 -4.0896197459 1.9552176025 1.1284918665 0 -4.8801140741 0.379266798 0.9112874264